Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/607000/Gau-8327.inp" -scrdir="/scratch/webmo-5066/607000/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8328. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Sep-2018 ****************************************** ------------------------------------------------------------------ #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; ---------------- HO(-1) hydroxide ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 0.98727 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.987266 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.109696 2 1 0 0.000000 0.000000 -0.877570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 546.8908661 546.8908661 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.2880213324 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= 17 RedAO= T EigKep= 6.45D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=891920. 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) = -75.7207737607 A.U. after 10 cycles NFock= 10 Conv=0.42D-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) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.66510 -0.48212 0.00559 0.16080 0.16080 Alpha virt. eigenvalues -- 0.41342 1.19138 1.23729 1.30125 1.30125 Alpha virt. eigenvalues -- 1.50299 2.20474 2.20474 2.26560 2.26560 Alpha virt. eigenvalues -- 2.85088 3.83720 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.66510 -0.48212 0.00559 0.16080 0.16080 1 1 O 1S 0.99301 -0.21303 -0.09523 0.00000 0.00000 2 2S 0.02621 0.45326 0.14358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.60348 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.60348 5 2PZ -0.00083 -0.11418 0.46064 0.00000 0.00000 6 3S 0.00871 0.49758 0.55550 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.54986 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.54986 9 3PZ -0.00002 -0.04432 0.26676 0.00000 0.00000 10 4XX -0.00737 -0.01327 -0.02262 0.00000 0.00000 11 4YY -0.00737 -0.01327 -0.02262 0.00000 0.00000 12 4ZZ -0.00742 0.01748 -0.05389 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02497 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02497 16 2 H 1S 0.00041 0.17075 -0.27385 0.00000 0.00000 17 2S -0.00107 0.05629 -0.36918 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.41342 1.19138 1.23729 1.30125 1.30125 1 1 O 1S 0.07453 0.03796 -0.01537 0.00000 0.00000 2 2S -0.05351 -0.00110 -1.13474 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.98580 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.98580 5 2PZ 0.34035 0.45399 -0.52645 0.00000 0.00000 6 3S -1.00845 -0.16956 2.09536 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.01648 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.01648 9 3PZ 0.68378 0.14987 0.53132 0.00000 0.00000 10 4XX 0.05345 -0.04043 -0.40041 0.00000 0.00000 11 4YY 0.05345 -0.04043 -0.40041 0.00000 0.00000 12 4ZZ 0.00747 0.21429 -0.36291 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00762 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00762 16 2 H 1S 0.03042 1.19957 0.27990 0.00000 0.00000 17 2S 1.58242 -0.73890 -0.48314 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.50299 2.20474 2.20474 2.26560 2.26560 1 1 O 1S -0.04951 0.00000 0.00000 0.00000 0.00000 2 2S -1.06076 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00755 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00755 0.00000 0.00000 5 2PZ 0.75786 0.00000 0.00000 0.00000 0.00000 6 3S 2.49413 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02148 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.02148 0.00000 0.00000 9 3PZ -1.42074 0.00000 0.00000 0.00000 0.00000 10 4XX -0.26961 0.00000 0.00000 0.00000 0.86603 11 4YY -0.26961 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.43663 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.99966 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.99966 0.00000 0.00000 16 2 H 1S -0.25857 0.00000 0.00000 0.00000 0.00000 17 2S -1.10187 0.00000 0.00000 0.00000 0.00000 16 17 V V Eigenvalues -- 2.85088 3.83720 1 1 O 1S 0.03617 -0.43589 2 2S 0.30545 0.50183 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ -0.07598 0.10551 6 3S -0.93386 2.92290 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.76776 -0.27381 10 4XX 0.66590 -1.43417 11 4YY 0.66590 -1.43417 12 4ZZ -1.10286 -1.42277 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 H 1S 1.15791 0.15858 17 2S 0.07017 -0.59096 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08104 2 2S -0.16841 0.45349 3 2PX 0.00000 0.00000 0.72837 4 2PY 0.00000 0.00000 0.00000 0.72837 5 2PZ -0.04074 0.02873 0.00000 0.00000 0.45045 6 3S -0.30051 0.61104 0.00000 0.00000 0.39813 7 3PX 0.00000 0.00000 0.66366 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.66366 0.00000 9 3PZ -0.03196 0.03643 0.00000 0.00000 0.25588 10 4XX -0.00467 -0.01891 0.00000 0.00000 -0.01780 11 4YY -0.00467 -0.01891 0.00000 0.00000 -0.01780 12 4ZZ -0.01193 -0.00002 0.00000 0.00000 -0.05363 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03013 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03013 0.00000 16 2 H 1S -0.01979 0.07617 0.00000 0.00000 -0.29128 17 2S 0.04421 -0.05504 0.00000 0.00000 -0.35297 6 7 8 9 10 6 3S 1.11247 7 3PX 0.00000 0.60470 8 3PY 0.00000 0.00000 0.60470 9 3PZ 0.25227 0.00000 0.00000 0.14625 10 4XX -0.03846 0.00000 0.00000 -0.01089 0.00148 11 4YY -0.03846 0.00000 0.00000 -0.01089 0.00148 12 4ZZ -0.04261 0.00000 0.00000 -0.03030 0.00208 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02746 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02746 0.00000 0.00000 16 2 H 1S -0.13432 0.00000 0.00000 -0.16124 0.00785 17 2S -0.35415 0.00000 0.00000 -0.20196 0.01523 11 12 13 14 15 11 4YY 0.00148 12 4ZZ 0.00208 0.00653 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00125 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 16 2 H 1S 0.00785 0.03548 0.00000 0.00000 0.00000 17 2S 0.01523 0.04178 0.00000 0.00000 0.00000 16 17 16 2 H 1S 0.20830 17 2S 0.22142 0.27893 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08104 2 2S -0.03936 0.45349 3 2PX 0.00000 0.00000 0.72837 4 2PY 0.00000 0.00000 0.00000 0.72837 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45045 6 3S -0.05027 0.46661 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33284 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.33284 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12833 10 4XX -0.00016 -0.01034 0.00000 0.00000 0.00000 11 4YY -0.00016 -0.01034 0.00000 0.00000 0.00000 12 4ZZ -0.00040 -0.00001 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 -0.00061 0.01743 0.00000 0.00000 0.07867 17 2S 0.00295 -0.02035 0.00000 0.00000 0.05224 6 7 8 9 10 6 3S 1.11247 7 3PX 0.00000 0.60470 8 3PY 0.00000 0.00000 0.60470 9 3PZ 0.00000 0.00000 0.00000 0.14625 10 4XX -0.02689 0.00000 0.00000 0.00000 0.00148 11 4YY -0.02689 0.00000 0.00000 0.00000 0.00049 12 4ZZ -0.02978 0.00000 0.00000 0.00000 0.00069 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 -0.05516 0.00000 0.00000 0.09319 0.00122 17 2S -0.23723 0.00000 0.00000 0.09808 0.00592 11 12 13 14 15 11 4YY 0.00148 12 4ZZ 0.00069 0.00653 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00125 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 16 2 H 1S 0.00122 0.01897 0.00000 0.00000 0.00000 17 2S 0.00592 0.01932 0.00000 0.00000 0.00000 16 17 16 2 H 1S 0.20830 17 2S 0.14576 0.27893 Gross orbital populations: 1 1 1 O 1S 1.99304 2 2S 0.85713 3 2PX 1.06121 4 2PY 1.06121 5 2PZ 0.70969 6 3S 1.15287 7 3PX 0.93754 8 3PY 0.93754 9 3PZ 0.46585 10 4XX -0.02757 11 4YY -0.02757 12 4ZZ 0.01602 13 4XY 0.00000 14 4XZ 0.00125 15 4YZ 0.00125 16 2 H 1S 0.50899 17 2S 0.35155 Condensed to atoms (all electrons): 1 2 1 O 9.057666 0.081794 2 H 0.081794 0.778747 Mulliken charges: 1 1 O -1.139460 2 H 0.139460 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 20.1093 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1729 Tot= 1.1729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9806 YY= -7.9806 ZZ= -6.9249 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3519 YY= -0.3519 ZZ= 0.7038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1913 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0214 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0214 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2506 YYYY= -6.2506 ZZZZ= -9.9605 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0835 XXZZ= -2.7686 YYZZ= -2.7686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.288021332366D+00 E-N=-1.924077901541D+02 KE= 7.540667289065D+01 Symmetry A1 KE= 6.693669059347D+01 Symmetry A2 KE= 5.503362530810D-51 Symmetry B1 KE= 4.234991148593D+00 Symmetry B2 KE= 4.234991148593D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.665096 29.038789 2 O -0.482117 2.564192 3 O 0.005594 1.865364 4 O 0.160795 2.117496 5 O 0.160795 2.117496 6 V 0.413419 1.195948 7 V 1.191383 2.749995 8 V 1.237286 2.485771 9 V 1.301252 3.732870 10 V 1.301252 3.732870 11 V 1.502988 3.067792 12 V 2.204743 2.798824 13 V 2.204743 2.798824 14 V 2.265599 2.800000 15 V 2.265600 2.800000 16 V 2.850884 3.662079 17 V 3.837200 9.513719 Total kinetic energy from orbitals= 7.540667289065D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-5066/607000/Gau-8328.EIn" output file "/scratch/webmo-5066/607000/Gau-8328.EOu" message file "/scratch/webmo-5066/607000/Gau-8328.EMs" fchk file "/scratch/webmo-5066/607000/Gau-8328.EFC" mat. el file "/scratch/webmo-5066/607000/Gau-8328.EUF" Writing Wrt12E file "/scratch/webmo-5066/607000/Gau-8328.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 153 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 1996-2018 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 6.0.18a (11-Mar-2018)] 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: HO(-1) hydroxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -18.66503 2 O 1 s Val( 2s) 1.87338 -0.33167 3 O 1 s Ryd( 3s) 0.00796 1.36314 4 O 1 s Ryd( 4s) 0.00000 3.82836 5 O 1 px Val( 2p) 1.99840 0.16227 6 O 1 px Ryd( 3p) 0.00035 1.30111 7 O 1 py Val( 2p) 1.99840 0.16227 8 O 1 py Ryd( 3p) 0.00035 1.30111 9 O 1 pz Val( 2p) 1.39220 0.19545 10 O 1 pz Ryd( 3p) 0.00258 1.40404 11 O 1 dxy Ryd( 3d) 0.00000 2.26560 12 O 1 dxz Ryd( 3d) 0.00125 2.20342 13 O 1 dyz Ryd( 3d) 0.00125 2.20342 14 O 1 dx2y2 Ryd( 3d) 0.00000 2.26560 15 O 1 dz2 Ryd( 3d) 0.00226 2.73745 16 H 2 s Val( 1s) 0.71660 0.40108 17 H 2 s Ryd( 2s) 0.00502 0.95871 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -1.27838 2.00000 7.26238 0.01600 9.27838 H 2 0.27838 0.00000 0.71660 0.00502 0.72162 ==================================================================== * Total * -1.00000 2.00000 7.97898 0.02102 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.97898 ( 99.7372% of 8) Natural Minimal Basis 9.97898 ( 99.7898% of 10) Natural Rydberg Basis 0.02102 ( 0.2102% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.87)2p( 5.39)3s( 0.01) H 2 1s( 0.72)2s( 0.01) 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 9.99498 0.00502 1 1 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99498 ( 99.937% of 8) ================== ============================= Total Lewis 9.99498 ( 99.950% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00502 ( 0.050% of 10) ================== ============================= Total non-Lewis 0.00502 ( 0.050% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 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. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 0.0000 3. (2.00000) LP ( 2) O 1 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 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 4. (1.99498) LP ( 3) O 1 s( 83.10%)p 0.20( 16.90%)d 0.00( 0.00%) 0.0000 0.9113 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.4112 0.0012 0.0000 0.0000 0.0000 0.0000 0.0013 5. (2.00000) BD ( 1) O 1- H 2 ( 64.17%) 0.8011* O 1 s( 17.42%)p 4.73( 82.40%)d 0.01( 0.18%) 0.0000 0.4108 -0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9066 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0419 ( 35.83%) 0.5986* H 2 s(100.00%) 1.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00000) BD*( 1) O 1- H 2 ( 35.83%) 0.5986* O 1 s( 17.42%)p 4.73( 82.40%)d 0.01( 0.18%) ( 64.17%) -0.8011* H 2 s(100.00%) 7. (0.00000) RY ( 1) O 1 s( 50.87%)p 0.97( 49.13%) 8. (0.00000) RY ( 2) O 1 s( 99.95%)p 0.00( 0.05%) 9. (0.00000) RY ( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY ( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY ( 5) O 1 s( 48.20%)p 1.06( 51.00%)d 0.02( 0.80%) 12. (0.00000) RY ( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 15. (0.00000) RY ( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY (10) O 1 s( 0.46%)p 1.11( 0.52%)d99.99( 99.02%) 17. (0.00502) RY ( 1) H 2 s(100.00%) 0.0000 1.0000 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 =============================================================================== 2. LP ( 1) O 1 -- -- 90.4 180.0 -- -- -- -- 3. LP ( 2) O 1 -- -- 90.4 90.0 -- -- -- -- 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 4. LP ( 3) O 1 17. RY ( 1) H 2 3.87 1.22 0.061 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HO) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -18.66503 2. LP ( 1) O 1 2.00000 0.16080 3. LP ( 2) O 1 2.00000 0.16080 4. LP ( 3) O 1 1.99498 -0.25998 17(v) 5. BD ( 1) O 1- H 2 2.00000 -0.21352 ------ non-Lewis ---------------------------------- 6. BD*( 1) O 1- H 2 0.00000 0.74423 7. RY ( 1) O 1 0.00000 1.60693 8. RY ( 2) O 1 0.00000 3.67529 9. RY ( 3) O 1 0.00000 1.30131 10. RY ( 4) O 1 0.00000 1.30131 11. RY ( 5) O 1 0.00000 1.32010 12. RY ( 6) O 1 0.00000 2.26560 13. RY ( 7) O 1 0.00000 2.20469 14. RY ( 8) O 1 0.00000 2.20469 15. RY ( 9) O 1 0.00000 2.26560 16. RY (10) O 1 0.00000 2.72480 17. RY ( 1) H 2 0.00502 0.95871 ------------------------------- Total Lewis 9.99498 ( 99.9498%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00502 ( 0.0502%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 5000 Memory requirements : 78939534 words of 99799072 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*=0.00502, 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 0.00502 0.00172 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. O 3 1 2. H 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. O t 3.0000 1.0000 c --- 0.7166 i --- 0.2834 2. H t 1.0000 0.0000 c 0.7166 --- i 0.2834 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 1.0000 0.7166 0.2834 2. H 1.0000 0.7166 0.2834 $NRTSTR STR ! Wgt =100.00% LONE 1 3 END BOND S 1 2 END END $END NBO analysis completed in 0.07 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 79230424 words (604.48 MB) Maximum scratch memory used by G09NBO was 8594 words (0.07 MB) Read Unf file /scratch/webmo-5066/607000/Gau-8328.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title HO(-1) hydroxide NAtoms= 2 NBasis= 17 NBsUse= 17 ICharg= -1 Multip= 1 NE= 10 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= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -75.7207737607 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\H1O1(1-)\BESSELMAN\02-Sep-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\HO(-1) hydroxide\\-1,1\O\H,1,0.987266\\Version=EM64L-G09RevD.01\Sta te=1-SG\HF=-75.7207738\RMSD=4.246e-09\Dipole=0.,0.,0.4614387\Quadrupol e=-0.261642,-0.261642,0.523284,0.,0.,0.\PG=C*V [C*(H1O1)]\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 2 15:20:57 2018.