Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286477/Gau-15128.inp" -scrdir="/scratch/webmo-13362/286477/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15129. 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 24-Aug-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; ---- OCl2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.73384 B2 1.73384 A1 112.46578 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.733839 3 17 0 1.602255 0.000000 -0.662555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.733839 0.000000 3 Cl 1.733839 2.882694 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 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 8 0 0.000000 0.000000 0.780138 2 17 0 0.000000 1.441347 -0.183562 3 17 0 0.000000 -1.441347 -0.183562 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8021121 3.4783135 3.2111193 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.0677185213 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.94D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1929472. 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) = -995.478364438 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61192-101.61191 -19.28948 -9.52427 -9.52426 Alpha occ. eigenvalues -- -7.29264 -7.29262 -7.27686 -7.27686 -7.27606 Alpha occ. eigenvalues -- -7.27605 -1.09587 -0.86673 -0.77272 -0.52537 Alpha occ. eigenvalues -- -0.47681 -0.45391 -0.35221 -0.34733 -0.33896 Alpha occ. eigenvalues -- -0.29146 Alpha virt. eigenvalues -- -0.14104 -0.06831 0.28877 0.35990 0.38693 Alpha virt. eigenvalues -- 0.39077 0.39824 0.41926 0.45961 0.49006 Alpha virt. eigenvalues -- 0.68396 0.69179 0.76246 0.78497 0.82578 Alpha virt. eigenvalues -- 0.82692 0.83134 0.83821 0.84625 0.99835 Alpha virt. eigenvalues -- 1.00558 1.06602 1.24372 1.36388 1.78187 Alpha virt. eigenvalues -- 1.81330 1.81437 2.15538 2.29335 3.50045 Alpha virt. eigenvalues -- 4.20641 4.24454 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.61192-101.61191 -19.28948 -9.52427 -9.52426 1 1 O 1S 0.00000 0.00000 0.99293 0.00000 0.00000 2 2S 0.00000 0.00006 0.02591 0.00000 0.00049 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00008 0.00000 0.00000 -0.00017 0.00000 5 2PZ 0.00000 -0.00002 -0.00105 0.00000 -0.00012 6 3S 0.00000 0.00005 0.01010 0.00000 -0.00027 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00003 0.00000 0.00000 -0.00052 0.00000 9 3PZ 0.00000 -0.00010 -0.00002 0.00000 0.00147 10 4XX 0.00000 0.00000 -0.00768 0.00000 0.00047 11 4YY 0.00000 -0.00004 -0.00768 0.00000 -0.00089 12 4ZZ 0.00000 -0.00001 -0.00772 0.00000 -0.00025 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 0.00006 0.00000 0.00000 0.00088 0.00000 16 2 Cl 1S 0.70428 0.70428 0.00000 -0.20130 -0.20131 17 2S 0.01072 0.01072 0.00003 0.72293 0.72280 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00003 -0.00004 0.00006 -0.00388 -0.00389 20 2PZ 0.00002 0.00002 -0.00005 0.00244 0.00241 21 3S -0.01490 -0.01483 -0.00034 0.05197 0.05150 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00001 0.00004 -0.00010 -0.00091 -0.00076 24 3PZ 0.00000 -0.00001 0.00013 0.00032 0.00048 25 4S 0.00118 0.00105 -0.00084 -0.00936 -0.00745 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00006 0.00002 0.00047 0.00137 -0.00026 28 4PZ 0.00000 0.00000 -0.00048 0.00004 -0.00024 29 5XX 0.00535 0.00534 0.00015 -0.01164 -0.01195 30 5YY 0.00538 0.00531 0.00035 -0.01124 -0.01100 31 5ZZ 0.00535 0.00534 0.00023 -0.01135 -0.01171 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00001 0.00000 -0.00013 -0.00047 -0.00048 35 3 Cl 1S -0.70428 0.70428 0.00000 0.20130 -0.20131 36 2S -0.01072 0.01072 0.00003 -0.72293 0.72280 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00004 -0.00006 -0.00388 0.00389 39 2PZ -0.00002 0.00002 -0.00005 -0.00244 0.00241 40 3S 0.01490 -0.01483 -0.00034 -0.05197 0.05150 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00001 -0.00004 0.00010 -0.00091 0.00076 43 3PZ 0.00000 -0.00001 0.00013 -0.00032 0.00048 44 4S -0.00118 0.00105 -0.00084 0.00936 -0.00745 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY -0.00006 -0.00002 -0.00047 0.00137 0.00026 47 4PZ 0.00000 0.00000 -0.00048 -0.00004 -0.00024 48 5XX -0.00535 0.00534 0.00015 0.01164 -0.01195 49 5YY -0.00538 0.00531 0.00035 0.01124 -0.01100 50 5ZZ -0.00535 0.00534 0.00023 0.01135 -0.01171 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ -0.00001 0.00000 0.00013 -0.00047 0.00048 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.29264 -7.29262 -7.27686 -7.27686 -7.27606 1 1 O 1S -0.00014 0.00000 0.00000 -0.00015 0.00000 2 2S -0.00170 0.00000 0.00000 -0.00051 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00007 0.00011 0.00000 0.00000 5 2PZ 0.00027 0.00000 0.00000 0.00011 0.00000 6 3S 0.00297 0.00000 0.00000 0.00246 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00351 -0.00094 0.00000 0.00000 9 3PZ -0.00338 0.00000 0.00000 -0.00022 0.00000 10 4XX -0.00150 0.00000 0.00000 -0.00051 0.00000 11 4YY 0.00155 0.00000 0.00000 -0.00098 0.00000 12 4ZZ 0.00006 0.00000 0.00000 0.00004 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00043 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00221 0.00008 0.00000 0.00000 16 2 Cl 1S -0.00138 -0.00138 0.00001 0.00002 0.00000 17 2S 0.00513 0.00501 -0.00019 -0.00004 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.70091 19 2PY 0.60217 0.60187 0.35841 0.35779 0.00000 20 2PZ -0.35755 -0.35813 0.60231 0.60271 0.00000 21 3S 0.00031 0.00000 -0.00044 0.00014 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01972 23 3PY 0.01878 0.01862 0.01018 0.01018 0.00000 24 3PZ -0.01102 -0.01106 0.01705 0.01679 0.00000 25 4S -0.00160 -0.00001 0.00181 -0.00082 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00560 27 4PY -0.00387 -0.00529 -0.00405 -0.00220 0.00000 28 4PZ 0.00267 0.00221 -0.00460 -0.00444 0.00000 29 5XX 0.00034 0.00012 -0.00029 0.00009 0.00000 30 5YY -0.00118 -0.00073 -0.00014 -0.00036 0.00000 31 5ZZ 0.00001 -0.00050 0.00004 0.00033 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 -0.00020 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00017 34 5YZ 0.00082 0.00095 -0.00020 -0.00016 0.00000 35 3 Cl 1S -0.00138 0.00138 -0.00001 0.00002 0.00000 36 2S 0.00513 -0.00501 0.00019 -0.00004 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.70091 38 2PY -0.60217 0.60187 0.35841 -0.35779 0.00000 39 2PZ -0.35755 0.35813 -0.60231 0.60271 0.00000 40 3S 0.00031 0.00000 0.00044 0.00014 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.01972 42 3PY -0.01878 0.01862 0.01018 -0.01018 0.00000 43 3PZ -0.01102 0.01106 -0.01705 0.01679 0.00000 44 4S -0.00160 0.00001 -0.00181 -0.00082 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00560 46 4PY 0.00387 -0.00529 -0.00405 0.00220 0.00000 47 4PZ 0.00267 -0.00221 0.00460 -0.00444 0.00000 48 5XX 0.00034 -0.00012 0.00029 0.00009 0.00000 49 5YY -0.00118 0.00073 0.00014 -0.00036 0.00000 50 5ZZ 0.00001 0.00050 -0.00004 0.00033 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 -0.00020 52 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 53 5YZ -0.00082 0.00095 -0.00020 0.00016 0.00000 11 12 13 14 15 (B1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -7.27605 -1.09587 -0.86673 -0.77272 -0.52537 1 1 O 1S 0.00000 -0.19299 0.00000 0.11586 0.00000 2 2S 0.00000 0.43176 0.00000 -0.26916 0.00000 3 2PX -0.00005 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17827 0.00000 0.43290 5 2PZ 0.00000 -0.09489 0.00000 -0.05004 0.00000 6 3S 0.00000 0.43966 0.00000 -0.33782 0.00000 7 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.09442 0.00000 0.27477 9 3PZ 0.00000 -0.06594 0.00000 -0.01845 0.00000 10 4XX 0.00000 -0.01503 0.00000 0.00390 0.00000 11 4YY 0.00000 0.01677 0.00000 -0.00041 0.00000 12 4ZZ 0.00000 0.00808 0.00000 0.00570 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00034 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02025 0.00000 -0.02776 16 2 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0.26138 -0.24769 -0.08688 37 2PX 0.70096 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.03838 0.01756 0.02339 0.10481 39 2PZ 0.00000 -0.02251 0.01645 0.02184 0.10353 40 3S 0.00000 0.22297 -0.53716 0.51836 0.18585 41 3PX 0.01942 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.08329 -0.04298 -0.05269 -0.26090 43 3PZ 0.00000 0.04900 -0.03935 -0.04971 -0.25806 44 4S 0.00000 0.04186 -0.18144 0.22118 0.15018 45 4PX -0.00490 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.00788 0.00513 -0.00700 -0.06214 47 4PZ 0.00000 -0.00511 0.00402 -0.01102 -0.07045 48 5XX 0.00000 -0.01303 0.01360 -0.00480 0.01039 49 5YY 0.00000 0.01793 -0.00572 -0.00714 -0.01871 50 5ZZ 0.00000 -0.00087 0.00259 -0.00906 -0.01432 51 5XY 0.00030 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00013 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.02055 -0.01627 -0.00754 -0.03308 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (A1)--O (B2)--O Eigenvalues -- -0.47681 -0.45391 -0.35221 -0.34733 -0.33896 1 1 O 1S -0.05018 0.00000 0.00000 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0.00000 0.00000 -0.16558 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 0.00000 0.00000 0.00063 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00007 0.00000 0.00000 0.00000 0.00220 45 4PX 0.00000 -0.00008 0.00000 0.00000 0.00000 46 4PY -0.00030 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 49 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 50 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 2.39459 37 2PX 0.00000 2.13767 38 2PY 0.00000 0.00000 2.06851 39 2PZ 0.00000 0.00000 0.00000 2.11122 40 3S -0.16075 0.00000 0.00000 0.00000 1.30949 41 3PX 0.00000 -0.12762 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.06790 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.10482 0.00000 44 4S -0.06894 0.00000 0.00000 0.00000 0.41863 45 4PX 0.00000 -0.01721 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.00841 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01355 0.00000 48 5XX -0.00362 0.00000 0.00000 0.00000 -0.01690 49 5YY -0.00458 0.00000 0.00000 0.00000 -0.00547 50 5ZZ -0.00396 0.00000 0.00000 0.00000 -0.01302 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 1.16077 42 3PY 0.00000 0.68293 43 3PZ 0.00000 0.00000 0.97808 44 4S 0.00000 0.00000 0.00000 0.22688 45 4PX 0.36649 0.00000 0.00000 0.00000 0.29846 46 4PY 0.00000 0.16352 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.28328 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00222 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00663 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00372 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.11445 47 4PZ 0.00000 0.22132 48 5XX 0.00000 0.00000 0.00172 49 5YY 0.00000 0.00000 -0.00025 0.00480 50 5ZZ 0.00000 0.00000 0.00025 -0.00001 0.00187 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.00236 52 5XZ 0.00000 0.00108 53 5YZ 0.00000 0.00000 0.00388 Gross orbital populations: 1 1 1 O 1S 1.99310 2 2S 0.96896 3 2PX 1.24527 4 2PY 0.66024 5 2PZ 0.79900 6 3S 1.01845 7 3PX 0.73176 8 3PY 0.43958 9 3PZ 0.54125 10 4XX -0.01821 11 4YY 0.02668 12 4ZZ 0.00232 13 4XY 0.00461 14 4XZ 0.00295 15 4YZ 0.01508 16 2 Cl 1S 1.99866 17 2S 1.98817 18 2PX 1.99319 19 2PY 1.98803 20 2PZ 1.99124 21 3S 1.51176 22 3PX 1.38466 23 3PY 0.89076 24 3PZ 1.19739 25 4S 0.50111 26 4PX 0.61994 27 4PY 0.25787 28 4PZ 0.47576 29 5XX -0.02384 30 5YY 0.00239 31 5ZZ -0.01601 32 5XY 0.00679 33 5XZ 0.00312 34 5YZ 0.01347 35 3 Cl 1S 1.99866 36 2S 1.98817 37 2PX 1.99319 38 2PY 1.98803 39 2PZ 1.99124 40 3S 1.51176 41 3PX 1.38466 42 3PY 0.89076 43 3PZ 1.19739 44 4S 0.50111 45 4PX 0.61994 46 4PY 0.25787 47 4PZ 0.47576 48 5XX -0.02384 49 5YY 0.00239 50 5ZZ -0.01601 51 5XY 0.00679 52 5XZ 0.00312 53 5YZ 0.01347 Condensed to atoms (all electrons): 1 2 3 1 O 8.303909 0.063572 0.063572 2 Cl 0.063572 16.761324 -0.040422 3 Cl 0.063572 -0.040422 16.761324 Mulliken charges: 1 1 O -0.431052 2 Cl 0.215526 3 Cl 0.215526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.431052 2 Cl 0.215526 3 Cl 0.215526 Electronic spatial extent (au): = 338.3691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7547 Tot= 0.7547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6232 YY= -26.4561 ZZ= -29.8784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6373 YY= 2.5298 ZZ= -0.8925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0073 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5547 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.5784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1742 YYYY= -301.8531 ZZZZ= -52.8885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.8406 XXZZ= -14.3080 YYZZ= -60.3036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.360677185213D+02 E-N=-2.636316902822D+03 KE= 9.920195552688D+02 Symmetry A1 KE= 4.794150779952D+02 Symmetry A2 KE= 4.604010333338D+01 Symmetry B1 KE= 5.088477000054D+01 Symmetry B2 KE= 4.156796039396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.611917 136.907447 2 (A1)--O -101.611914 136.907924 3 (A1)--O -19.289475 29.036555 4 (B2)--O -9.524267 21.552469 5 (A1)--O -9.524258 21.552674 6 (A1)--O -7.292642 20.531282 7 (B2)--O -7.292622 20.533415 8 (B2)--O -7.276859 20.557770 9 (A1)--O -7.276856 20.559025 10 (A2)--O -7.276060 20.559095 11 (B1)--O -7.276045 20.561716 12 (A1)--O -1.095868 2.723507 13 (B2)--O -0.866731 3.161330 14 (A1)--O -0.772718 3.508971 15 (B2)--O -0.525372 2.546953 16 (A1)--O -0.476812 2.300057 17 (B1)--O -0.453912 2.136222 18 (A2)--O -0.352206 2.460957 19 (A1)--O -0.347329 2.587545 20 (B2)--O -0.338962 2.580418 21 (B1)--O -0.291463 2.744447 22 (A1)--V -0.141044 2.989838 23 (B2)--V -0.068306 3.183500 24 (A1)--V 0.288767 2.103874 25 (B2)--V 0.359897 2.478585 26 (A1)--V 0.386930 2.572875 27 (B2)--V 0.390768 2.295564 28 (B1)--V 0.398243 2.606879 29 (A1)--V 0.419259 2.698830 30 (A2)--V 0.459606 2.633501 31 (B2)--V 0.490059 2.371391 32 (A1)--V 0.683962 2.816474 33 (B1)--V 0.691793 3.000883 34 (A2)--V 0.762461 2.538137 35 (B2)--V 0.784970 2.885057 36 (A1)--V 0.825784 2.621161 37 (B1)--V 0.826917 2.621973 38 (A2)--V 0.831340 2.630554 39 (B2)--V 0.838211 2.753163 40 (A1)--V 0.846249 2.757030 41 (B2)--V 0.998351 3.213766 42 (A1)--V 1.005584 3.165898 43 (B1)--V 1.066020 3.124475 44 (B2)--V 1.243717 3.087842 45 (A1)--V 1.363880 2.690761 46 (B1)--V 1.781867 2.984225 47 (A1)--V 1.813298 3.135823 48 (A2)--V 1.814365 3.049403 49 (A1)--V 2.155376 4.249563 50 (B2)--V 2.293354 4.563734 51 (A1)--V 3.500446 9.979683 52 (A1)--V 4.206413 14.793293 53 (B2)--V 4.244541 14.814400 Total kinetic energy from orbitals= 9.920195552688D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286477/Gau-15129.EIn" output file "/scratch/webmo-13362/286477/Gau-15129.EOu" message file "/scratch/webmo-13362/286477/Gau-15129.EMs" fchk file "/scratch/webmo-13362/286477/Gau-15129.EFC" mat. el file "/scratch/webmo-13362/286477/Gau-15129.EUF" Writing Wrt12E file "/scratch/webmo-13362/286477/Gau-15129.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 1431 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: OCl2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.28943 2 O 1 s Val( 2s) 1.87107 -0.91896 3 O 1 s Ryd( 3s) 0.00117 1.34707 4 O 1 s Ryd( 4s) 0.00001 3.34435 5 O 1 px Val( 2p) 1.99091 -0.38353 6 O 1 px Ryd( 3p) 0.00002 0.86824 7 O 1 py Val( 2p) 1.17605 -0.36685 8 O 1 py Ryd( 3p) 0.00047 1.08328 9 O 1 pz Val( 2p) 1.40204 -0.37347 10 O 1 pz Ryd( 3p) 0.00045 0.91511 11 O 1 dxy Ryd( 3d) 0.00062 1.71776 12 O 1 dxz Ryd( 3d) 0.00211 1.72107 13 O 1 dyz Ryd( 3d) 0.00569 1.93207 14 O 1 dx2y2 Ryd( 3d) 0.00232 1.83829 15 O 1 dz2 Ryd( 3d) 0.00230 1.70677 16 Cl 2 s Cor( 1s) 2.00000 -101.58279 17 Cl 2 s Cor( 2s) 2.00000 -9.55309 18 Cl 2 s Val( 3s) 1.92542 -0.80136 19 Cl 2 s Ryd( 4s) 0.00478 0.40874 20 Cl 2 s Ryd( 5s) 0.00000 4.20691 21 Cl 2 px Cor( 2p) 2.00000 -7.27601 22 Cl 2 px Val( 3p) 1.99895 -0.35357 23 Cl 2 px Ryd( 4p) 0.00094 0.44182 24 Cl 2 py Cor( 2p) 1.99999 -7.28851 25 Cl 2 py Val( 3p) 1.15934 -0.31307 26 Cl 2 py Ryd( 4p) 0.00424 0.45903 27 Cl 2 pz Cor( 2p) 2.00000 -7.28095 28 Cl 2 pz Val( 3p) 1.66553 -0.33513 29 Cl 2 pz Ryd( 4p) 0.00278 0.44118 30 Cl 2 dxy Ryd( 3d) 0.00225 0.86740 31 Cl 2 dxz Ryd( 3d) 0.00102 0.85006 32 Cl 2 dyz Ryd( 3d) 0.00367 1.07839 33 Cl 2 dx2y2 Ryd( 3d) 0.00250 0.97864 34 Cl 2 dz2 Ryd( 3d) 0.00097 0.87582 35 Cl 3 s Cor( 1s) 2.00000 -101.58279 36 Cl 3 s Cor( 2s) 2.00000 -9.55309 37 Cl 3 s Val( 3s) 1.92542 -0.80136 38 Cl 3 s Ryd( 4s) 0.00478 0.40874 39 Cl 3 s Ryd( 5s) 0.00000 4.20691 40 Cl 3 px Cor( 2p) 2.00000 -7.27601 41 Cl 3 px Val( 3p) 1.99895 -0.35357 42 Cl 3 px Ryd( 4p) 0.00094 0.44182 43 Cl 3 py Cor( 2p) 1.99999 -7.28851 44 Cl 3 py Val( 3p) 1.15934 -0.31307 45 Cl 3 py Ryd( 4p) 0.00424 0.45903 46 Cl 3 pz Cor( 2p) 2.00000 -7.28095 47 Cl 3 pz Val( 3p) 1.66553 -0.33513 48 Cl 3 pz Ryd( 4p) 0.00278 0.44118 49 Cl 3 dxy Ryd( 3d) 0.00225 0.86740 50 Cl 3 dxz Ryd( 3d) 0.00102 0.85006 51 Cl 3 dyz Ryd( 3d) 0.00367 1.07839 52 Cl 3 dx2y2 Ryd( 3d) 0.00250 0.97864 53 Cl 3 dz2 Ryd( 3d) 0.00097 0.87582 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.45524 2.00000 6.44007 0.01517 8.45524 Cl 2 0.22762 9.99998 6.74924 0.02316 16.77238 Cl 3 0.22762 9.99998 6.74924 0.02316 16.77238 ==================================================================== * Total * 0.00000 21.99996 19.93856 0.06148 42.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 19.93856 ( 99.6928% of 20) Natural Minimal Basis 41.93852 ( 99.8536% of 42) Natural Rydberg Basis 0.06148 ( 0.1464% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.87)2p( 4.57)3d( 0.01) Cl 2 [core]3s( 1.93)3p( 4.82)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 1.93)3p( 4.82)3d( 0.01)4p( 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 41.90980 0.09020 11 2 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 19.90984 ( 99.549% of 20) ================== ============================= Total Lewis 41.90980 ( 99.785% of 42) ----------------------------------------------------- Valence non-Lewis 0.07323 ( 0.174% of 42) Rydberg non-Lewis 0.01697 ( 0.040% of 42) ================== ============================= Total non-Lewis 0.09020 ( 0.215% of 42) ------------------------------------------------------- (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) CR ( 1)Cl 2 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 3. (2.00000) CR ( 2)Cl 2 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 2 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 5. (1.99999) CR ( 4)Cl 2 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 6. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 7. (2.00000) CR ( 1)Cl 3 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 8. (2.00000) CR ( 2)Cl 3 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 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 10. (1.99999) CR ( 4)Cl 3 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 11. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 12. (1.99845) LP ( 1) O 1 s( 82.43%)p 0.21( 17.54%)d 0.00( 0.04%) 0.0000 0.9079 0.0058 -0.0005 0.0000 0.0000 0.0000 0.0000 0.4188 -0.0004 0.0000 0.0000 0.0000 -0.0133 -0.0135 13. (1.99288) LP ( 2) O 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 0.0000 0.0000 0.0000 14. (1.99982) LP ( 1)Cl 2 s( 86.19%)p 0.16( 13.81%)d 0.00( 0.00%) 0.0000 0.0000 0.9284 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0475 -0.0068 0.0000 -0.3684 -0.0012 0.0000 0.0000 0.0031 -0.0017 -0.0020 15. (1.99954) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0018 0.0000 0.0000 0.0000 16. (1.96297) LP ( 3)Cl 2 s( 7.89%)p11.67( 92.10%)d 0.00( 0.01%) 0.0000 0.0000 0.2808 -0.0043 0.0003 0.0000 0.0000 0.0000 0.0000 0.5597 0.0115 0.0000 0.7794 0.0112 0.0000 0.0000 -0.0038 0.0059 0.0090 17. (1.99982) LP ( 1)Cl 3 s( 86.19%)p 0.16( 13.81%)d 0.00( 0.00%) 0.0000 0.0000 0.9284 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0475 0.0068 0.0000 -0.3684 -0.0012 0.0000 0.0000 -0.0031 -0.0017 -0.0020 18. (1.99954) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.0018 0.0000 0.0000 0.0000 19. (1.96297) LP ( 3)Cl 3 s( 7.89%)p11.67( 92.10%)d 0.00( 0.01%) 0.0000 0.0000 0.2808 -0.0043 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5597 -0.0115 0.0000 0.7794 0.0112 0.0000 0.0000 0.0038 0.0059 0.0090 20. (1.99693) BD ( 1) O 1-Cl 2 ( 60.89%) 0.7803* O 1 s( 8.77%)p10.36( 90.89%)d 0.04( 0.34%) 0.0000 0.2958 -0.0155 0.0010 0.0000 0.0000 0.7054 0.0093 -0.6411 0.0118 0.0000 0.0000 -0.0485 -0.0244 0.0212 ( 39.11%) 0.6254*Cl 2 s( 6.41%)p14.49( 92.92%)d 0.10( 0.67%) 0.0000 0.0000 0.2419 -0.0749 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8193 0.0681 0.0000 0.5008 -0.0499 0.0000 0.0000 -0.0589 -0.0550 -0.0131 21. (1.99693) BD ( 1) O 1-Cl 3 ( 60.89%) 0.7803* O 1 s( 8.77%)p10.36( 90.89%)d 0.04( 0.34%) 0.0000 0.2958 -0.0155 0.0010 0.0000 0.0000 -0.7054 -0.0093 -0.6411 0.0118 0.0000 0.0000 0.0485 -0.0244 0.0212 ( 39.11%) 0.6254*Cl 3 s( 6.41%)p14.49( 92.92%)d 0.10( 0.67%) 0.0000 0.0000 0.2419 -0.0749 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8193 -0.0681 0.0000 0.5008 -0.0499 0.0000 0.0000 0.0589 -0.0550 -0.0131 ---------------- non-Lewis ---------------------------------------------------- 22. (0.03662) BD*( 1) O 1-Cl 2 ( 39.11%) 0.6254* O 1 s( 8.77%)p10.36( 90.89%)d 0.04( 0.34%) 0.0000 -0.2958 0.0155 -0.0010 0.0000 0.0000 -0.7054 -0.0093 0.6411 -0.0118 0.0000 0.0000 0.0485 0.0244 -0.0212 ( 60.89%) -0.7803*Cl 2 s( 6.41%)p14.49( 92.92%)d 0.10( 0.67%) 0.0000 0.0000 -0.2419 0.0749 0.0002 0.0000 0.0000 0.0000 0.0000 0.8193 -0.0681 0.0000 -0.5008 0.0499 0.0000 0.0000 0.0589 0.0550 0.0131 23. (0.03662) BD*( 1) O 1-Cl 3 ( 39.11%) 0.6254* O 1 s( 8.77%)p10.36( 90.89%)d 0.04( 0.34%) 0.0000 -0.2958 0.0155 -0.0010 0.0000 0.0000 0.7054 0.0093 0.6411 -0.0118 0.0000 0.0000 -0.0485 0.0244 -0.0212 ( 60.89%) -0.7803*Cl 3 s( 6.41%)p14.49( 92.92%)d 0.10( 0.67%) 0.0000 0.0000 -0.2419 0.0749 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8193 0.0681 0.0000 -0.5008 0.0499 0.0000 0.0000 -0.0589 0.0550 0.0131 24. (0.00185) RY ( 1) O 1 s( 32.86%)p 0.00( 0.03%)d 2.04( 67.10%) 0.0000 0.0174 0.5718 0.0373 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0163 0.0000 0.0000 0.0000 0.5813 0.5771 25. (0.00063) RY ( 2) O 1 s( 0.00%)p 1.00( 32.18%)d 2.11( 67.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0641 -0.5636 0.0000 0.0000 0.0000 0.0000 0.8236 0.0000 0.0000 26. (0.00062) RY ( 3) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 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 27. (0.00017) RY ( 4) O 1 s( 0.00%)p 1.00( 68.30%)d 0.46( 31.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0278 0.8259 0.0000 0.0000 0.0000 0.0000 0.5631 0.0000 0.0000 28. (0.00017) RY ( 5) O 1 s( 0.00%)p 1.00( 4.01%)d23.93( 95.99%) 0.0000 0.0000 0.0000 0.0000 0.0312 -0.1978 0.0000 0.0000 0.0000 0.0000 0.0000 0.9797 0.0000 0.0000 0.0000 29. (0.00011) RY ( 6) O 1 s( 7.64%)p11.67( 89.13%)d 0.42( 3.23%) 0.0000 0.0074 0.1726 0.2157 0.0000 0.0000 0.0000 0.0000 -0.0244 -0.9438 0.0000 0.0000 0.0000 0.0195 -0.1786 30. (0.00001) RY ( 7) O 1 s( 55.42%)p 0.06( 3.60%)d 0.74( 40.98%) 31. (0.00000) RY ( 8) O 1 s( 16.16%)p 0.39( 6.35%)d 4.79( 77.49%) 32. (0.00000) RY ( 9) O 1 s( 87.94%)p 0.01( 1.10%)d 0.12( 10.96%) 33. (0.00000) RY (10) O 1 s( 0.00%)p 1.00( 96.09%)d 0.04( 3.91%) 34. (0.00360) RY ( 1)Cl 2 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.3381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7795 -0.5274 0.0000 0.0000 0.0000 35. (0.00227) RY ( 2)Cl 2 s( 8.72%)p 3.44( 29.99%)d 7.03( 61.29%) 0.0000 0.0000 0.0012 0.2944 -0.0222 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.3433 0.0000 0.0084 -0.4265 0.0000 0.0000 -0.5188 0.2005 0.5510 36. (0.00064) RY ( 3)Cl 2 s( 3.54%)p14.84( 52.49%)d12.43( 43.97%) 0.0000 0.0000 0.0260 0.1862 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.1025 -0.6561 0.0000 0.0699 0.2811 0.0000 0.0000 0.4525 0.4828 -0.0434 37. (0.00017) RY ( 4)Cl 2 s( 18.47%)p 1.62( 29.96%)d 2.79( 51.57%) 0.0000 0.0000 -0.0013 0.4298 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0032 -0.3268 0.0000 0.0214 -0.4385 0.0000 0.0000 0.2034 -0.5808 -0.3701 38. (0.00002) RY ( 5)Cl 2 s( 0.00%)p 1.00( 11.10%)d 8.01( 88.90%) 39. (0.00001) RY ( 6)Cl 2 s( 21.00%)p 0.68( 14.29%)d 3.08( 64.71%) 40. (0.00000) RY ( 7)Cl 2 s( 53.43%)p 0.39( 20.69%)d 0.48( 25.88%) 41. (0.00000) RY ( 8)Cl 2 s( 21.23%)p 2.23( 47.26%)d 1.48( 31.51%) 42. (0.00000) RY ( 9)Cl 2 s( 73.12%)p 0.09( 6.50%)d 0.28( 20.39%) 43. (0.00000) RY (10)Cl 2 s( 0.00%)p 1.00( 77.47%)d 0.29( 22.53%) 44. (0.00360) RY ( 1)Cl 3 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.3381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7795 0.5274 0.0000 0.0000 0.0000 45. (0.00227) RY ( 2)Cl 3 s( 8.72%)p 3.44( 29.99%)d 7.03( 61.29%) 0.0000 0.0000 0.0012 0.2944 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0089 0.3433 0.0000 0.0084 -0.4265 0.0000 0.0000 0.5188 0.2005 0.5510 46. (0.00064) RY ( 3)Cl 3 s( 3.54%)p14.84( 52.49%)d12.43( 43.97%) 0.0000 0.0000 0.0260 0.1862 -0.0061 0.0000 0.0000 0.0000 0.0000 0.1025 0.6561 0.0000 0.0699 0.2811 0.0000 0.0000 -0.4525 0.4828 -0.0434 47. (0.00017) RY ( 4)Cl 3 s( 18.47%)p 1.62( 29.96%)d 2.79( 51.57%) 0.0000 0.0000 -0.0013 0.4298 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0032 0.3268 0.0000 0.0214 -0.4385 0.0000 0.0000 -0.2034 -0.5808 -0.3701 48. (0.00002) RY ( 5)Cl 3 s( 0.00%)p 1.00( 11.10%)d 8.01( 88.90%) 49. (0.00001) RY ( 6)Cl 3 s( 21.00%)p 0.68( 14.29%)d 3.08( 64.71%) 50. (0.00000) RY ( 7)Cl 3 s( 53.43%)p 0.39( 20.69%)d 0.48( 25.88%) 51. (0.00000) RY ( 8)Cl 3 s( 21.23%)p 2.23( 47.26%)d 1.48( 31.51%) 52. (0.00000) RY ( 9)Cl 3 s( 73.12%)p 0.09( 6.50%)d 0.28( 20.39%) 53. (0.00000) RY (10)Cl 3 s( 0.00%)p 1.00( 77.47%)d 0.29( 22.53%) 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 =============================================================================== 13. LP ( 2) O 1 -- -- 90.4 180.0 -- -- -- -- 15. LP ( 2)Cl 2 -- -- 89.8 180.6 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 33.5 90.0 -- -- -- -- 18. LP ( 2)Cl 3 -- -- 89.8 179.4 -- -- -- -- 19. LP ( 3)Cl 3 -- -- 33.5 270.0 -- -- -- -- 20. BD ( 1) O 1-Cl 2 123.8 90.0 131.1 90.0 7.3 59.3 270.0 3.1 21. BD ( 1) O 1-Cl 3 123.8 270.0 131.1 270.0 7.3 59.3 90.0 3.1 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 13. LP ( 2) O 1 34. RY ( 1)Cl 2 2.75 1.19 0.051 13. LP ( 2) O 1 44. RY ( 1)Cl 3 2.75 1.19 0.051 16. LP ( 3)Cl 2 23. BD*( 1) O 1-Cl 3 5.99 0.34 0.040 16. LP ( 3)Cl 2 24. RY ( 1) O 1 0.61 1.82 0.030 19. LP ( 3)Cl 3 22. BD*( 1) O 1-Cl 2 5.99 0.34 0.040 19. LP ( 3)Cl 3 24. RY ( 1) O 1 0.61 1.82 0.030 20. BD ( 1) O 1-Cl 2 45. RY ( 2)Cl 3 1.21 1.40 0.037 21. BD ( 1) O 1-Cl 3 35. RY ( 2)Cl 2 1.21 1.40 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (OCl2) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.28943 2. CR ( 1)Cl 2 2.00000 -101.58279 3. CR ( 2)Cl 2 2.00000 -9.55309 4. CR ( 3)Cl 2 2.00000 -7.27601 5. CR ( 4)Cl 2 1.99999 -7.28851 6. CR ( 5)Cl 2 2.00000 -7.28095 7. CR ( 1)Cl 3 2.00000 -101.58279 8. CR ( 2)Cl 3 2.00000 -9.55309 9. CR ( 3)Cl 3 2.00000 -7.27601 10. CR ( 4)Cl 3 1.99999 -7.28851 11. CR ( 5)Cl 3 2.00000 -7.28095 12. LP ( 1) O 1 1.99845 -0.80560 13. LP ( 2) O 1 1.99288 -0.38496 34(v),44(v) 14. LP ( 1)Cl 2 1.99982 -0.75380 15. LP ( 2)Cl 2 1.99954 -0.35378 16. LP ( 3)Cl 2 1.96297 -0.39059 23(v),24(v) 17. LP ( 1)Cl 3 1.99982 -0.75380 18. LP ( 2)Cl 3 1.99954 -0.35378 19. LP ( 3)Cl 3 1.96297 -0.39059 22(v),24(v) 20. BD ( 1) O 1-Cl 2 1.99693 -0.65672 45(v) 21. BD ( 1) O 1-Cl 3 1.99693 -0.65672 35(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) O 1-Cl 2 0.03662 -0.05440 23. BD*( 1) O 1-Cl 3 0.03662 -0.05440 24. RY ( 1) O 1 0.00185 1.43066 25. RY ( 2) O 1 0.00063 1.47993 26. RY ( 3) O 1 0.00062 1.71776 27. RY ( 4) O 1 0.00017 1.53304 28. RY ( 5) O 1 0.00017 1.68260 29. RY ( 6) O 1 0.00011 1.03438 30. RY ( 7) O 1 0.00001 1.97199 31. RY ( 8) O 1 0.00000 1.56139 32. RY ( 9) O 1 0.00000 3.15325 33. RY (10) O 1 0.00000 0.90815 34. RY ( 1)Cl 2 0.00360 0.80414 35. RY ( 2)Cl 2 0.00227 0.73904 36. RY ( 3)Cl 2 0.00064 0.64657 37. RY ( 4)Cl 2 0.00017 0.75649 38. RY ( 5)Cl 2 0.00002 0.79174 39. RY ( 6)Cl 2 0.00001 0.71672 40. RY ( 7)Cl 2 0.00000 1.92153 41. RY ( 8)Cl 2 0.00000 0.90344 42. RY ( 9)Cl 2 0.00000 2.74517 43. RY (10)Cl 2 0.00000 0.56359 44. RY ( 1)Cl 3 0.00360 0.80414 45. RY ( 2)Cl 3 0.00227 0.73904 46. RY ( 3)Cl 3 0.00064 0.64657 47. RY ( 4)Cl 3 0.00017 0.75649 48. RY ( 5)Cl 3 0.00002 0.79174 49. RY ( 6)Cl 3 0.00001 0.71672 50. RY ( 7)Cl 3 0.00000 1.92153 51. RY ( 8)Cl 3 0.00000 0.90344 52. RY ( 9)Cl 3 0.00000 2.74517 53. RY (10)Cl 3 0.00000 0.56359 ------------------------------- Total Lewis 41.90980 ( 99.7852%) Valence non-Lewis 0.07323 ( 0.1744%) Rydberg non-Lewis 0.01697 ( 0.0404%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 799642 words of 99979471 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*=0.09020, f(w)=0.85756 converged after 3 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.09020 0.01022 0.85756 0.88637 0.88637 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. Cl 1 3 0 3. Cl 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 96.30 2 1.85 O 1-Cl 2, ( O 1-Cl 3), (Cl 2), Cl 3 3 1.85 ( O 1-Cl 2), O 1-Cl 3, Cl 2, (Cl 3) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 2.0000 1.0000 1.0000 c --- 0.7680 0.7680 i --- 0.2320 0.2320 2. Cl t 1.0000 3.0000 0.0000 c 0.7680 --- 0.0000 i 0.2320 --- 0.0000 3. Cl t 1.0000 0.0000 3.0000 c 0.7680 0.0000 --- i 0.2320 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 1.5361 0.4639 2. Cl 1.0000 0.7680 0.2320 3. Cl 1.0000 0.7680 0.2320 $NRTSTR STR ! Wgt = 96.30% LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 1131803 words (8.63 MB) Maximum scratch memory used by G09NBO was 22647 words (0.17 MB) Read Unf file /scratch/webmo-13362/286477/Gau-15129.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title OCl2 NAtoms= 3 NBasis= 53 NBsUse= 53 ICharg= 0 Multip= 1 NE= 42 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -995.478364438 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl2O1\ZDANOVSKAIA\24-Aug-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \OCl2\\0,1\O\Cl,1,1.733839342\Cl,1,1.733839342,2,112.4657795\\Version= EM64L-G09RevD.01\State=1-A1\HF=-995.4783644\RMSD=3.223e-09\Dipole=0.24 68361,0.,0.1650372\Quadrupole=0.1224994,-1.2172938,1.0947944,0.,-1.175 6495,0.\PG=C02V [C2(O1),SGV(Cl2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:05:25 2018.