Entering Gaussian System, Link 0=g16 Input=/Users/julianbecker/Dropbox/work/documents/Jobs/1styearlab/JBecker_oh_anion_singlepoint.gjf Output=/Users/julianbecker/Dropbox/work/documents/Jobs/1styearlab/JBecker_oh_anion_singlepoint.log Initial command: /Applications/g16/l1.exe "/Users/julianbecker/Work/Jobs/tmp/Gau-74996.inp" -scrdir="/Users/julianbecker/Work/Jobs/tmp/" Entering Link 1 = /Applications/g16/l1.exe PID= 74997. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, 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, 2016. ****************************************** Gaussian 16: EM64M-G16RevA.03 25-Dec-2016 8-Feb-2019 ****************************************** %chk=JBecker_oh_anion_singlepoint.chk ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=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; 99/5=1,9=1/99; ------------ OH- optf pop ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0. 0. -0.87412 O 0. 0. 0.10927 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.874123 2 8 0 0.000000 0.000000 0.109265 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.874123 2 8 0 0.000000 0.000000 0.109265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 551.2127143 551.2127143 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3049312045 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 20 RedAO= T EigKep= 3.09D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=885344. 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) = -75.7262918512 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 Alpha virt. eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 Alpha virt. eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 Alpha virt. eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 1 1 H 1S 0.00014 0.18209 -0.27257 0.00000 0.00000 2 2S -0.00127 0.07287 -0.36997 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.02128 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.02128 5 3PZ -0.00040 0.02462 -0.00328 0.00000 0.00000 6 2 O 1S 0.99301 -0.21332 -0.09437 0.00000 0.00000 7 2S 0.02619 0.45438 0.14143 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 0.60320 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.60320 10 2PZ -0.00095 -0.10807 0.46233 0.00000 0.00000 11 3S 0.00892 0.48339 0.55597 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.54421 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.54421 14 3PZ -0.00026 -0.02625 0.26677 0.00000 0.00000 15 4XX -0.00740 -0.01093 -0.02291 0.00000 0.00000 16 4YY -0.00740 -0.01093 -0.02291 0.00000 0.00000 17 4ZZ -0.00713 0.00068 -0.05182 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 -0.02034 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02034 6 7 8 9 10 V V V V V Eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 1 1 H 1S 0.03349 0.94113 0.56749 0.00000 0.00000 2 2S 1.60490 -0.80387 -0.59560 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00271 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00271 5 3PZ 0.01703 -0.23198 0.03319 0.00000 0.00000 6 2 O 1S 0.07507 0.03515 -0.00518 0.00000 0.00000 7 2S -0.05307 0.14830 -1.08206 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 -0.98597 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 -0.98597 10 2PZ 0.33803 0.54688 -0.41673 0.00000 0.00000 11 3S -1.02830 -0.28031 1.92882 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 1.01556 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 1.01556 14 3PZ 0.69682 -0.21920 0.60178 0.00000 0.00000 15 4XX 0.05515 0.00928 -0.39144 0.00000 0.00000 16 4YY 0.05515 0.00928 -0.39144 0.00000 0.00000 17 4ZZ -0.00272 0.37821 -0.31365 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 -0.00746 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00746 11 12 13 14 15 V V V V V Eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 1 1 H 1S -0.43924 0.00000 0.00000 0.00000 -0.00000 2 2S -1.11481 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.49656 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.49656 0.00000 0.00000 5 3PZ -0.14821 0.00000 0.00000 0.00000 -0.00000 6 2 O 1S -0.05393 0.00000 0.00000 0.00000 -0.00000 7 2S -1.10210 0.00000 0.00000 0.00000 0.00000 8 2PX 0.00000 0.00917 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00917 0.00000 0.00000 10 2PZ 0.62752 0.00000 0.00000 0.00000 -0.00000 11 3S 2.66308 0.00000 0.00000 0.00000 -0.00000 12 3PX 0.00000 0.16134 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.16134 0.00000 0.00000 14 3PZ -1.46919 0.00000 0.00000 0.00000 0.00000 15 4XX -0.28849 0.00000 0.00000 0.00000 0.86603 16 4YY -0.28849 0.00000 0.00000 0.00000 -0.86603 17 4ZZ -0.39097 0.00000 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 19 4XZ 0.00000 0.71005 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.71005 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 1 1 H 1S 0.72417 0.00000 0.00000 -0.97402 -1.14031 2 2S -0.07572 0.00000 0.00000 -0.81257 0.02657 3 3PX 0.00000 1.01193 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 1.01193 0.00000 0.00000 5 3PZ -0.48570 0.00000 0.00000 -1.05657 -1.04460 6 2 O 1S 0.02628 0.00000 0.00000 -0.30709 0.31089 7 2S 0.32312 0.00000 0.00000 0.28327 -0.41483 8 2PX 0.00000 0.00117 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00117 0.00000 0.00000 10 2PZ -0.30996 0.00000 0.00000 -0.36290 -0.50380 11 3S -0.65348 0.00000 0.00000 2.72057 -1.45548 12 3PX 0.00000 -0.27378 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 -0.27378 0.00000 0.00000 14 3PZ 0.52160 0.00000 0.00000 -0.91106 -0.49311 15 4XX 0.55583 0.00000 0.00000 -1.25848 0.79717 16 4YY 0.55583 0.00000 0.00000 -1.25848 0.79717 17 4ZZ -0.72259 0.00000 0.00000 0.05878 2.01842 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.82202 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.82202 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21490 2 2S 0.22822 0.28438 3 3PX 0.00000 0.00000 0.00091 4 3PY 0.00000 0.00000 0.00000 0.00091 5 3PZ 0.01076 0.00602 0.00000 0.00000 0.00123 6 2 O 1S -0.02596 0.03622 0.00000 0.00000 -0.01067 7 2S 0.08838 -0.03850 0.00000 0.00000 0.02143 8 2PX 0.00000 0.00000 0.02567 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.02567 0.00000 10 2PZ -0.29139 -0.35785 0.00000 0.00000 -0.00836 11 3S -0.12704 -0.34096 0.00000 0.00000 0.02015 12 3PX 0.00000 0.00000 0.02316 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.02316 0.00000 14 3PZ -0.15498 -0.20122 0.00000 0.00000 -0.00304 15 4XX 0.00851 0.01538 0.00000 0.00000 -0.00038 16 4YY 0.00851 0.01538 0.00000 0.00000 -0.00038 17 4ZZ 0.02849 0.03846 0.00000 0.00000 0.00038 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 -0.00087 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 -0.00087 0.00000 6 7 8 9 10 6 2 O 1S 2.08097 7 2S -0.16854 0.45431 8 2PX 0.00000 0.00000 0.72771 9 2PY 0.00000 0.00000 0.00000 0.72771 10 2PZ -0.04305 0.03251 0.00000 0.00000 0.45086 11 3S -0.29346 0.59702 0.00000 0.00000 0.40958 12 3PX 0.00000 0.00000 0.65654 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.65654 0.00000 14 3PZ -0.03967 0.05158 0.00000 0.00000 0.25234 15 4XX -0.00572 -0.01680 0.00000 0.00000 -0.01881 16 4YY -0.00572 -0.01680 0.00000 0.00000 -0.01881 17 4ZZ -0.00468 -0.01442 0.00000 0.00000 -0.04805 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 -0.02454 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 -0.02454 0.00000 11 12 13 14 15 11 3S 1.08569 12 3PX 0.00000 0.59233 13 3PY 0.00000 0.00000 0.59233 14 3PZ 0.27124 0.00000 0.00000 0.14371 15 4XX -0.03618 0.00000 0.00000 -0.01165 0.00140 16 4YY -0.03618 0.00000 0.00000 -0.01165 0.00140 17 4ZZ -0.05709 0.00000 0.00000 -0.02768 0.00247 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 -0.02214 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 -0.02214 0.00000 0.00000 16 17 18 19 20 16 4YY 0.00140 17 4ZZ 0.00247 0.00547 18 4XY 0.00000 0.00000 -0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00083 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21490 2 2S 0.15024 0.28438 3 3PX 0.00000 0.00000 0.00091 4 3PY 0.00000 0.00000 0.00000 0.00091 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00123 6 2 O 1S -0.00082 0.00243 0.00000 0.00000 -0.00053 7 2S 0.02045 -0.01429 0.00000 0.00000 0.00683 8 2PX 0.00000 0.00000 0.00334 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00334 0.00000 10 2PZ 0.07937 0.05296 0.00000 0.00000 0.00310 11 3S -0.05245 -0.22903 0.00000 0.00000 0.00520 12 3PX 0.00000 0.00000 0.00618 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00618 0.00000 14 3PZ 0.08970 0.09761 0.00000 0.00000 0.00040 15 4XX 0.00133 0.00601 0.00000 0.00000 -0.00006 16 4YY 0.00133 0.00601 0.00000 0.00000 -0.00006 17 4ZZ 0.01532 0.01783 0.00000 0.00000 0.00016 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00033 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 6 7 8 9 10 6 2 O 1S 2.08097 7 2S -0.03939 0.45431 8 2PX 0.00000 0.00000 0.72771 9 2PY 0.00000 0.00000 0.00000 0.72771 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.45086 11 3S -0.04909 0.45591 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 0.32927 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.32927 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 0.12656 15 4XX -0.00019 -0.00919 0.00000 0.00000 0.00000 16 4YY -0.00019 -0.00919 0.00000 0.00000 0.00000 17 4ZZ -0.00016 -0.00789 0.00000 0.00000 0.00000 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3S 1.08569 12 3PX 0.00000 0.59233 13 3PY 0.00000 0.00000 0.59233 14 3PZ 0.00000 0.00000 0.00000 0.14371 15 4XX -0.02529 0.00000 0.00000 0.00000 0.00140 16 4YY -0.02529 0.00000 0.00000 0.00000 0.00047 17 4ZZ -0.03991 0.00000 0.00000 0.00000 0.00082 18 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4YY 0.00140 17 4ZZ 0.00082 0.00547 18 4XY 0.00000 0.00000 -0.00000 19 4XZ 0.00000 0.00000 0.00000 0.00083 20 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 Gross orbital populations: 1 1 1 H 1S 0.51938 2 2S 0.37415 3 3PX 0.01075 4 3PY 0.01075 5 3PZ 0.01627 6 2 O 1S 1.99304 7 2S 0.85755 8 2PX 1.06032 9 2PY 1.06032 10 2PZ 0.71285 11 3S 1.12574 12 3PX 0.92778 13 3PY 0.92778 14 3PZ 0.45798 15 4XX -0.02470 16 4YY -0.02470 17 4ZZ -0.00753 18 4XY -0.00000 19 4XZ 0.00115 20 4YZ 0.00115 Condensed to atoms (all electrons): 1 2 1 H 0.802801 0.128495 2 O 0.128495 8.940210 Mulliken charges: 1 1 H 0.068705 2 O -1.068705 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -1.000000 Electronic spatial extent (au): = 20.0495 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1358 Tot= 1.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9441 YY= -7.9441 ZZ= -6.9502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3313 YY= -0.3313 ZZ= 0.6626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0078 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2000 YYYY= -6.2000 ZZZZ= -9.9442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0667 XXZZ= -2.7736 YYZZ= -2.7736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304931204530D+00 E-N=-1.924578164633D+02 KE= 7.540834806160D+01 Symmetry A1 KE= 6.694488479419D+01 Symmetry A2 KE=-5.503362530810D-51 Symmetry B1 KE= 4.231731633706D+00 Symmetry B2 KE= 4.231731633706D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.664392 29.039022 2 O -0.481528 2.567385 3 O 0.007738 1.866036 4 O 0.160398 2.115866 5 O 0.160398 2.115866 6 V 0.415660 1.182812 7 V 1.152003 2.771011 8 V 1.235140 2.343795 9 V 1.301636 3.734604 10 V 1.301636 3.734604 11 V 1.482971 2.661077 12 V 2.005663 2.543765 13 V 2.005663 2.543765 14 V 2.265737 2.800000 15 V 2.265737 2.800000 16 V 2.753843 3.626241 17 V 3.037116 3.542785 18 V 3.037116 3.542785 19 V 3.749911 7.182527 20 V 3.924954 7.655754 Total kinetic energy from orbitals= 7.540834806160D+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: OH- optf pop Storage needed: 1364 in NPA, 1743 in NBO ( 65535972 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.70759 0.38819 2 H 1 S Ryd( 2S) 0.00491 1.11066 3 H 1 px Ryd( 2p) 0.00088 2.64133 4 H 1 py Ryd( 2p) 0.00088 2.64133 5 H 1 pz Ryd( 2p) 0.00076 3.38348 6 O 2 S Cor( 1S) 1.99995 -18.51623 7 O 2 S Val( 2S) 1.87181 -0.46481 8 O 2 S Ryd( 3S) 0.00682 1.49083 9 O 2 S Ryd( 4S) 0.00000 3.66279 10 O 2 px Val( 2p) 1.99758 0.16247 11 O 2 px Ryd( 3p) 0.00036 1.30885 12 O 2 py Val( 2p) 1.99758 0.16247 13 O 2 py Ryd( 3p) 0.00036 1.30885 14 O 2 pz Val( 2p) 1.40229 0.19546 15 O 2 pz Ryd( 3p) 0.00270 1.45589 16 O 2 dxy Ryd( 3d) 0.00000 2.26574 17 O 2 dxz Ryd( 3d) 0.00118 2.39216 18 O 2 dyz Ryd( 3d) 0.00118 2.39216 19 O 2 dx2y2 Ryd( 3d) 0.00000 2.26574 20 O 2 dz2 Ryd( 3d) 0.00317 2.87003 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.28499 0.00000 0.70759 0.00742 0.71501 O 2 -1.28499 1.99995 7.26925 0.01578 9.28499 ======================================================================= * Total * -1.00000 1.99995 7.97684 0.02320 10.00000 Natural Population -------------------------------------------------------- Core 1.99995 ( 99.9977% of 2) Valence 7.97684 ( 99.7105% of 8) Natural Minimal Basis 9.97680 ( 99.7680% of 10) Natural Rydberg Basis 0.02320 ( 0.2320% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.71) O 2 [core]2S( 1.87)2p( 5.40)3S( 0.01)3d( 0.01) 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 9.99300 0.00700 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99995 ( 99.998% of 2) Valence Lewis 7.99305 ( 99.913% of 8) ================== ============================ Total Lewis 9.99300 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00700 ( 0.070% of 10) ================== ============================ Total non-Lewis 0.00700 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - O 2 ( 35.40%) 0.5950* H 1 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0000 0.0000 -0.0248 ( 64.60%) 0.8037* O 2 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) -0.0000 -0.4153 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.0457 0.0000 0.0000 0.0000 0.0000 -0.0495 2. (1.99995) CR ( 1) O 2 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 3. (1.99912) LP ( 1) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 4. (1.99912) LP ( 2) O 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 5. (1.99481) LP ( 3) O 2 s( 82.70%)p 0.21( 17.30%)d 0.00( 0.00%) 0.0001 0.9092 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.4159 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 6. (0.00523) RY*( 1) H 1 s( 93.80%)p 0.07( 6.20%) 0.0062 0.9685 0.0000 0.0000 -0.2489 7. (0.00088) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 8. (0.00088) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 9. (0.00000) RY*( 4) H 1 s( 6.26%)p14.98( 93.74%) 10. (0.00000) RY*( 1) O 2 s( 99.50%)p 0.00( 0.49%)d 0.00( 0.00%) 11. (0.00000) RY*( 2) O 2 s(100.00%) 12. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) O 2 s( 0.03%)p99.99( 99.96%)d 0.01( 0.00%) 15. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 18. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) O 2 s( 0.04%)p 4.68( 0.20%)d99.99( 99.75%) 20. (0.00000) BD*( 1) H 1 - O 2 ( 64.60%) 0.8037* H 1 s( 99.94%)p 0.00( 0.06%) ( 35.40%) -0.5950* O 2 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) 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 ======================================================================================== 3. LP ( 1) O 2 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- 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 3. LP ( 1) O 2 / 7. RY*( 2) H 1 1.37 2.48 0.052 4. LP ( 2) O 2 / 8. RY*( 3) H 1 1.37 2.48 0.052 5. LP ( 3) O 2 / 6. RY*( 1) H 1 4.80 1.70 0.081 5. LP ( 3) O 2 / 20. BD*( 1) H 1 - O 2 0.65 1.12 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) H 1 - O 2 2.00000 -0.24589 2. CR ( 1) O 2 1.99995 -18.51591 3. LP ( 1) O 2 1.99912 0.16149 7(v) 4. LP ( 2) O 2 1.99912 0.16149 8(v) 5. LP ( 3) O 2 1.99481 -0.37213 6(v),20(g) 6. RY*( 1) H 1 0.00523 1.32434 7. RY*( 2) H 1 0.00088 2.64133 8. RY*( 3) H 1 0.00088 2.64133 9. RY*( 4) H 1 0.00000 3.16160 10. RY*( 1) O 2 0.00000 1.49106 11. RY*( 2) O 2 0.00000 3.66279 12. RY*( 3) O 2 0.00000 1.30900 13. RY*( 4) O 2 0.00000 1.30900 14. RY*( 5) O 2 0.00000 1.45569 15. RY*( 6) O 2 0.00000 2.26574 16. RY*( 7) O 2 0.00000 2.39299 17. RY*( 8) O 2 0.00000 2.39299 18. RY*( 9) O 2 0.00000 2.26574 19. RY*( 10) O 2 0.00000 2.86526 20. BD*( 1) H 1 - O 2 0.00000 0.74949 ------------------------------- Total Lewis 9.99300 ( 99.9300%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00700 ( 0.0700%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-CH-SAGE\SP\RB3LYP\6-31G(d,p)\H1O1(1-)\JULIANBECKER\08-Feb-201 9\0\\# b3lyp/6-31g(d,p) pop=(full,nbo) geom=connectivity integral=grid =ultrafine\\OH- optf pop\\-1,1\H,0,0.,0.,-0.874123\O,0,0.,0.,0.109265\ \Version=EM64M-G16RevA.03\State=1-SG\HF=-75.7262919\RMSD=3.122e-09\Dip ole=0.,0.,-0.446866\Quadrupole=-0.2463068,-0.2463068,0.4926137,0.,0.,0 .\PG=C*V [C*(H1O1)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 8 09:26:48 2019.