Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286471/Gau-14759.inp" -scrdir="/scratch/webmo-13362/286471/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14760. 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; --- CO2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.16917 B2 1.16917 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169168 3 8 0 0.000000 0.000000 -1.169168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169168 0.000000 3 O 1.169168 2.338336 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169168 3 8 0 0.000000 0.000000 -1.169168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5571682 11.5571682 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+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 0.5484671660D+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 **** 3 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 **** There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9340887704 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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 1.69D-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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1431462. 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) = -188.580940224 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23659 -10.38530 -1.16098 -1.11963 Alpha occ. eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02991 0.02991 0.08433 0.36578 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58434 0.73524 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03773 1.04165 1.04165 1.37741 Alpha virt. eigenvalues -- 1.39388 1.39389 1.40640 1.40640 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83356 2.02760 2.02760 2.12104 Alpha virt. eigenvalues -- 2.12104 2.72071 2.91521 2.95399 2.95399 Alpha virt. eigenvalues -- 3.04930 3.74168 4.38892 4.45002 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23659 -19.23659 -10.38530 -1.16098 -1.11963 1 1 C 1S -0.00014 0.00000 0.99281 -0.15673 0.00000 2 2S 0.00016 0.00000 0.04954 0.30205 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00015 0.00000 0.00000 0.33639 6 3S -0.00536 0.00000 -0.00075 0.03943 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00730 0.00000 0.00000 -0.01924 10 4XX -0.00005 0.00000 -0.01043 -0.02961 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02961 0.00000 12 4ZZ -0.00321 0.00000 -0.00633 0.03058 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 O 1S 0.70204 0.70182 -0.00027 -0.13476 -0.14689 17 2S 0.01855 0.01745 0.00010 0.29112 0.32541 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00165 -0.00082 0.00046 -0.12569 -0.13006 21 3S 0.00965 0.01429 -0.00324 0.26538 0.26983 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00194 -0.00178 0.00294 -0.05385 -0.02205 25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533 26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533 27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689 32 2S 0.01855 -0.01745 0.00010 0.29112 -0.32541 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00165 -0.00082 -0.00046 0.12569 -0.13006 36 3S 0.00965 -0.01429 -0.00324 0.26538 -0.26983 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02205 40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533 41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533 42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31499 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40158 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40158 0.00000 5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000 6 3S -0.18995 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15836 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15836 0.00000 9 3PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02326 0.00000 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 0.05771 16 2 O 1S -0.09488 -0.07148 0.00000 0.00000 0.00000 17 2S 0.21186 0.15654 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.35185 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35185 0.47252 20 2PZ 0.33047 0.39347 0.00000 0.00000 0.00000 21 3S 0.34266 0.29211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19266 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19266 0.32790 24 3PZ 0.17281 0.18227 0.00000 0.00000 0.00000 25 4XX 0.00267 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000 27 4ZZ -0.03347 -0.02426 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02883 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02883 -0.02235 31 3 O 1S -0.09488 0.07148 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15654 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.35185 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.35185 -0.47252 35 2PZ -0.33047 0.39347 0.00000 0.00000 0.00000 36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19266 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19266 -0.32790 39 3PZ -0.17281 0.18227 0.00000 0.00000 0.00000 40 4XX 0.00267 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00267 -0.00221 0.00000 0.00000 0.00000 42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02883 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02883 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02991 0.02991 0.08433 0.36578 1 1 C 1S 0.00000 0.00000 0.00000 -0.09955 0.00000 2 2S 0.00000 0.00000 0.00000 0.06385 0.00000 3 2PX 0.00000 0.60012 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60012 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23058 0.00000 7 3PX 0.00000 0.59537 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59537 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14222 10 4XX 0.00000 0.00000 0.00000 0.02107 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02107 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.04075 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05771 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.07599 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17467 -0.02544 18 2PX 0.47252 -0.37641 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.37641 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29822 -0.09506 21 3S 0.00000 0.00000 0.00000 -0.86804 -3.00064 22 3PX 0.32790 -0.39259 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.39259 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55870 0.87531 25 4XX 0.00000 0.00000 0.00000 0.02166 0.08159 26 4YY 0.00000 0.00000 0.00000 0.02166 0.08159 27 4ZZ 0.00000 0.00000 0.00000 -0.03124 0.00828 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02235 -0.01482 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01482 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.07599 -0.10254 32 2S 0.00000 0.00000 0.00000 -0.17467 0.02544 33 2PX -0.47252 -0.37641 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.37641 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29822 -0.09506 36 3S 0.00000 0.00000 0.00000 -0.86804 3.00064 37 3PX -0.32790 -0.39259 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.39259 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55870 0.87531 40 4XX 0.00000 0.00000 0.00000 0.02166 -0.08159 41 4YY 0.00000 0.00000 0.00000 0.02166 -0.08159 42 4ZZ 0.00000 0.00000 0.00000 -0.03124 -0.00828 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02235 0.01482 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01482 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.47260 0.47260 0.58434 0.73524 0.78154 1 1 C 1S 0.00000 0.00000 0.12875 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11266 0.00000 1.07539 3 2PX -0.92563 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92563 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09234 0.00000 6 3S 0.00000 0.00000 2.06609 0.00000 0.01657 7 3PX 1.31073 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.31073 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 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0.00000 0.00000 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.04349 0.52137 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59350 36 3S -0.03747 0.43347 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22341 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22341 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000 42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69258 37 3PX 0.00000 0.28928 38 3PY 0.00000 0.00000 0.28928 39 3PZ 0.00000 0.00000 0.00000 0.13297 40 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 41 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00014 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.73499 3 2PX 0.56026 4 2PY 0.56026 5 2PZ 0.81166 6 3S 0.12850 7 3PX 0.23113 8 3PY 0.23113 9 3PZ -0.03347 10 4XX -0.03620 11 4YY -0.03620 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05067 15 4YZ 0.05067 16 2 O 1S 1.99248 17 2S 0.92523 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91238 21 3S 0.97865 22 3PX 0.59228 23 3PY 0.59228 24 3PZ 0.40703 25 4XX -0.00903 26 4YY -0.00903 27 4ZZ 0.00411 28 4XY 0.00000 29 4XZ 0.01174 30 4YZ 0.01174 31 3 O 1S 1.99248 32 2S 0.92523 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91238 36 3S 0.97865 37 3PX 0.59228 38 3PY 0.59228 39 3PZ 0.40703 40 4XX -0.00903 41 4YY -0.00903 42 4ZZ 0.00411 43 4XY 0.00000 44 4XZ 0.01174 45 4YZ 0.01174 Condensed to atoms (all electrons): 1 2 3 1 C 4.105521 0.587493 0.587493 2 O 0.587493 7.793897 -0.021644 3 O 0.587493 -0.021644 7.793897 Mulliken charges: 1 1 C 0.719493 2 O -0.359747 3 O -0.359747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719493 2 O -0.359747 3 O -0.359747 Electronic spatial extent (au): = 113.6538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4508 YY= -14.4508 ZZ= -18.9144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3564 YYYY= -10.3564 ZZZZ= -100.4957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0714 YYZZ= -18.0714 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793408877041D+01 E-N=-5.588901507395D+02 KE= 1.869160456151D+02 Symmetry AG KE= 1.008893917523D+02 Symmetry B1G KE= 1.111986835127D-33 Symmetry B2G KE= 4.896518528654D+00 Symmetry B3G KE= 4.896518528654D+00 Symmetry AU KE= 1.943098305376D-34 Symmetry B1U KE= 6.901032538907D+01 Symmetry B2U KE= 3.611645708207D+00 Symmetry B3U KE= 3.611645708207D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236594 29.029979 2 (SGU)--O -19.236586 29.022745 3 (SGG)--O -10.385299 15.880554 4 (SGG)--O -1.160976 2.769190 5 (SGU)--O -1.119634 2.869115 6 (SGG)--O -0.562336 2.764973 7 (SGU)--O -0.516549 2.613303 8 (PIU)--O -0.512765 1.805823 9 (PIU)--O -0.512765 1.805823 10 (PIG)--O -0.369968 2.448259 11 (PIG)--O -0.369968 2.448259 12 (PIU)--V 0.029910 2.456108 13 (PIU)--V 0.029910 2.456108 14 (SGG)--V 0.084332 2.149063 15 (SGU)--V 0.365775 1.362827 16 (PIU)--V 0.472603 1.795167 17 (PIU)--V 0.472603 1.795167 18 (SGG)--V 0.584343 3.149563 19 (SGU)--V 0.735243 2.773033 20 (SGG)--V 0.781542 2.084593 21 (PIG)--V 0.874193 3.317742 22 (PIG)--V 0.874193 3.317742 23 (SGU)--V 1.037725 4.934983 24 (PIU)--V 1.041650 3.356117 25 (PIU)--V 1.041650 3.356117 26 (SGG)--V 1.377414 2.382957 27 (DLTG)--V 1.393880 2.547137 28 (DLTG)--V 1.393885 2.547136 29 (PIG)--V 1.406397 2.842958 30 (PIG)--V 1.406397 2.842958 31 (DLTU)--V 1.726278 2.802535 32 (DLTU)--V 1.726278 2.802535 33 (SGU)--V 1.833561 3.297904 34 (DLTG)--V 2.027600 3.181272 35 (DLTG)--V 2.027605 3.181274 36 (PIU)--V 2.121042 3.544750 37 (PIU)--V 2.121042 3.544750 38 (SGG)--V 2.720713 5.052776 39 (SGU)--V 2.915214 5.333459 40 (PIG)--V 2.953992 4.366273 41 (PIG)--V 2.953992 4.366273 42 (SGG)--V 3.049297 6.408972 43 (SGG)--V 3.741676 10.026276 44 (SGG)--V 4.388919 10.733784 45 (SGU)--V 4.450016 12.284490 Total kinetic energy from orbitals= 1.869160456151D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286471/Gau-14760.EIn" output file "/scratch/webmo-13362/286471/Gau-14760.EOu" message file "/scratch/webmo-13362/286471/Gau-14760.EMs" fchk file "/scratch/webmo-13362/286471/Gau-14760.EFC" mat. el file "/scratch/webmo-13362/286471/Gau-14760.EUF" Writing Wrt12E file "/scratch/webmo-13362/286471/Gau-14760.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 1035 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: CO2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.38526 2 C 1 s Val( 2s) 0.68294 -0.10762 3 C 1 s Ryd( 3s) 0.00104 2.77373 4 C 1 s Ryd( 4s) 0.00000 1.45148 5 C 1 px Val( 2p) 0.76488 -0.15343 6 C 1 px Ryd( 3p) 0.00066 0.47298 7 C 1 py Val( 2p) 0.76488 -0.15343 8 C 1 py Ryd( 3p) 0.00066 0.47298 9 C 1 pz Val( 2p) 0.73014 0.21225 10 C 1 pz Ryd( 3p) 0.02503 0.51867 11 C 1 dxy Ryd( 3d) 0.00000 1.66134 12 C 1 dxz Ryd( 3d) 0.00521 2.45911 13 C 1 dyz Ryd( 3d) 0.00521 2.45911 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.66133 15 C 1 dz2 Ryd( 3d) 0.00105 3.44763 16 O 2 s Cor( 1s) 2.00000 -19.23643 17 O 2 s Val( 2s) 1.73221 -0.74354 18 O 2 s Ryd( 3s) 0.00137 1.89545 19 O 2 s Ryd( 4s) 0.00003 3.67555 20 O 2 px Val( 2p) 1.60833 -0.32740 21 O 2 px Ryd( 3p) 0.00103 0.96910 22 O 2 py Val( 2p) 1.60833 -0.32740 23 O 2 py Ryd( 3p) 0.00103 0.96910 24 O 2 pz Val( 2p) 1.53879 -0.34025 25 O 2 pz Ryd( 3p) 0.00118 1.11653 26 O 2 dxy Ryd( 3d) 0.00000 1.74321 27 O 2 dxz Ryd( 3d) 0.00526 1.97750 28 O 2 dyz Ryd( 3d) 0.00526 1.97750 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.74321 30 O 2 dz2 Ryd( 3d) 0.00633 2.60113 31 O 3 s Cor( 1s) 2.00000 -19.23643 32 O 3 s Val( 2s) 1.73221 -0.74354 33 O 3 s Ryd( 3s) 0.00137 1.89545 34 O 3 s Ryd( 4s) 0.00003 3.67555 35 O 3 px Val( 2p) 1.60833 -0.32740 36 O 3 px Ryd( 3p) 0.00103 0.96910 37 O 3 py Val( 2p) 1.60833 -0.32740 38 O 3 py Ryd( 3p) 0.00103 0.96910 39 O 3 pz Val( 2p) 1.53879 -0.34025 40 O 3 pz Ryd( 3p) 0.00118 1.11653 41 O 3 dxy Ryd( 3d) 0.00000 1.74321 42 O 3 dxz Ryd( 3d) 0.00526 1.97750 43 O 3 dyz Ryd( 3d) 0.00526 1.97750 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.74321 45 O 3 dz2 Ryd( 3d) 0.00633 2.60113 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 1.01832 1.99999 2.94283 0.03885 4.98168 O 2 -0.50916 2.00000 6.48767 0.02149 8.50916 O 3 -0.50916 2.00000 6.48767 0.02149 8.50916 ==================================================================== * Total * 0.00000 5.99999 15.91817 0.08184 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.91817 ( 99.4886% of 16) Natural Minimal Basis 21.91816 ( 99.6280% of 22) Natural Rydberg Basis 0.08184 ( 0.3720% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.68)2p( 2.26)3p( 0.03)3d( 0.01) O 2 [core]2s( 1.73)2p( 4.76)3d( 0.02) O 3 [core]2s( 1.73)2p( 4.76)3d( 0.02) 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 21.16762 0.83238 3 4 0 4 2 2 2 2 1.61 20.39688 1.60312 3 2 0 6 0 2 3 3 1.90 21.16762 0.83238 3 4 0 4 2 2 4 2 1.90 21.16762 0.83238 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.16764 ( 94.798% of 16) ================== ============================= Total Lewis 21.16762 ( 96.216% of 22) ----------------------------------------------------- Valence non-Lewis 0.78535 ( 3.570% of 22) Rydberg non-Lewis 0.04703 ( 0.214% of 22) ================== ============================= Total non-Lewis 0.83238 ( 3.784% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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) O 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 3. (2.00000) CR ( 1) O 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 4. (1.97240) LP ( 1) O 2 s( 64.11%)p 0.56( 35.85%)d 0.00( 0.04%) 0.0000 0.8006 0.0112 -0.0009 0.0000 0.0000 0.0000 0.0000 0.5987 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0209 5. (1.97240) LP ( 1) O 3 s( 64.11%)p 0.56( 35.85%)d 0.00( 0.04%) 0.0000 0.8006 0.0112 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.5987 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0209 6. (1.61361) LP ( 2) O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0571 0.0000 0.0000 0.0000 7. (1.61361) LP ( 3) O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0031 0.0000 0.0000 0.0000 0.0000 0.0571 0.0000 0.0000 8. (1.99898) BD ( 1) C 1- O 2 ( 23.76%) 0.4875* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 0.0000 ( 76.24%) 0.8731* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 0.0000 9. (1.99898) BD ( 2) C 1- O 2 ( 23.76%) 0.4875* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 ( 76.24%) 0.8731* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 10. (1.99883) BD ( 3) C 1- O 2 ( 34.92%) 0.5909* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 65.08%) 0.8067* O 2 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5985 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 11. (1.99883) BD ( 1) C 1- O 3 ( 34.92%) 0.5909* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 -0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 65.08%) 0.8067* O 3 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5985 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 0.7980 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 ---------------- non-Lewis ---------------------------------------------------- 12. (0.37691) BD*( 1) C 1- O 2 ( 76.24%) 0.8731* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 0.0000 ( 23.76%) -0.4875* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 0.0000 13. (0.37691) BD*( 2) C 1- O 2 ( 76.24%) 0.8731* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 ( 23.76%) -0.4875* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 14. (0.01577) BD*( 3) C 1- O 2 ( 65.08%) 0.8067* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 34.92%) -0.5909* O 2 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5985 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 15. (0.01577) BD*( 1) C 1- O 3 ( 65.08%) 0.8067* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 -0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 34.92%) -0.5909* O 3 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5985 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 0.7980 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 16. (0.02250) RY ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0838 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00840) RY ( 2) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 18. (0.00840) RY ( 3) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0019 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 19. (0.00127) RY ( 4) C 1 s( 82.73%)p 0.00( 0.00%)d 0.21( 17.27%) 0.0000 -0.0199 0.9094 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4155 20. (0.00001) RY ( 5) C 1 s( 35.48%)p 0.00( 0.00%)d 1.82( 64.52%) 21. (0.00000) RY ( 6) C 1 s( 81.92%)p 0.00( 0.00%)d 0.22( 18.08%) 22. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00111) RY ( 1) O 2 s( 42.29%)p 1.31( 55.54%)d 0.05( 2.17%) 0.0000 0.0123 0.6424 0.1002 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.7451 0.0000 0.0000 0.0000 0.0000 0.1473 27. (0.00108) RY ( 2) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 28. (0.00108) RY ( 3) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 29. (0.00002) RY ( 4) O 2 s( 74.27%)p 0.01( 0.81%)d 0.34( 24.92%) 30. (0.00000) RY ( 5) O 2 s( 43.49%)p 0.97( 42.21%)d 0.33( 14.30%) 31. (0.00000) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 33. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 34. (0.00000) RY ( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (10) O 2 s( 39.96%)p 0.05( 1.89%)d 1.46( 58.15%) 36. (0.00111) RY ( 1) O 3 s( 42.29%)p 1.31( 55.54%)d 0.05( 2.17%) 0.0000 0.0123 0.6424 0.1002 0.0000 0.0000 0.0000 0.0000 0.0135 0.7451 0.0000 0.0000 0.0000 0.0000 0.1473 37. (0.00102) RY ( 2) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9999 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 38. (0.00102) RY ( 3) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 39. (0.00002) RY ( 4) O 3 s( 74.27%)p 0.01( 0.81%)d 0.34( 24.92%) 40. (0.00000) RY ( 5) O 3 s( 43.49%)p 0.97( 42.21%)d 0.33( 14.30%) 41. (0.00000) RY ( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 43. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 44. (0.00000) RY ( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (10) O 3 s( 39.96%)p 0.05( 1.89%)d 1.46( 58.15%) 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 =============================================================================== 4. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 6. LP ( 2) O 3 -- -- 89.3 180.0 -- -- -- -- 7. LP ( 3) O 3 -- -- 89.3 90.0 -- -- -- -- 8. BD ( 1) C 1- O 2 0.0 0.0 87.3 180.0 87.3 90.7 180.0 89.3 9. BD ( 2) C 1- O 2 0.0 0.0 87.3 90.0 87.3 90.7 90.0 89.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 2:- C 1-: O 3 50.5/49.5 3.9895 8 6 8 9 6 2. O 2:- C 1-: O 3 50.5/49.5 3.9895 9 7 10 11 7 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 ( 1) O 2 14. BD*( 3) C 1- O 2 0.56 1.30 0.024 4. LP ( 1) O 2 15. BD*( 1) C 1- O 3 11.94 1.30 0.111 4. LP ( 1) O 2 16. RY ( 1) C 1 7.28 1.15 0.082 4. LP ( 1) O 2 19. RY ( 4) C 1 0.96 3.82 0.054 4. LP ( 1) O 2 21. RY ( 6) C 1 0.84 2.36 0.040 4. LP ( 1) O 2 36. RY ( 1) O 3 0.83 2.76 0.043 5. LP ( 1) O 3 14. BD*( 3) C 1- O 2 11.94 1.30 0.111 5. LP ( 1) O 3 15. BD*( 1) C 1- O 3 0.56 1.30 0.024 5. LP ( 1) O 3 16. RY ( 1) C 1 7.28 1.15 0.082 5. LP ( 1) O 3 19. RY ( 4) C 1 0.96 3.82 0.054 5. LP ( 1) O 3 21. RY ( 6) C 1 0.84 2.36 0.040 5. LP ( 1) O 3 26. RY ( 1) O 2 0.83 2.76 0.043 6. LP ( 2) O 3 12. BD*( 1) C 1- O 2 131.93 0.31 0.181 6. LP ( 2) O 3 17. RY ( 2) C 1 6.06 2.78 0.116 6. LP ( 2) O 3 23. RY ( 8) C 1 2.08 0.81 0.037 6. LP ( 2) O 3 38. RY ( 3) O 3 0.62 1.30 0.025 6. LP ( 2) O 3 42. RY ( 7) O 3 1.75 2.30 0.057 7. LP ( 3) O 3 13. BD*( 2) C 1- O 2 131.93 0.31 0.181 7. LP ( 3) O 3 18. RY ( 3) C 1 6.06 2.78 0.116 7. LP ( 3) O 3 24. RY ( 9) C 1 2.08 0.81 0.037 7. LP ( 3) O 3 37. RY ( 2) O 3 0.62 1.30 0.025 7. LP ( 3) O 3 43. RY ( 8) O 3 1.75 2.30 0.057 8. BD ( 1) C 1- O 2 12. BD*( 1) C 1- O 2 2.39 0.44 0.029 8. BD ( 1) C 1- O 2 38. RY ( 3) O 3 0.92 1.43 0.032 9. BD ( 2) C 1- O 2 13. BD*( 2) C 1- O 2 2.39 0.44 0.029 9. BD ( 2) C 1- O 2 37. RY ( 2) O 3 0.92 1.43 0.032 10. BD ( 3) C 1- O 2 15. BD*( 1) C 1- O 3 1.37 1.67 0.043 10. BD ( 3) C 1- O 2 36. RY ( 1) O 3 1.46 3.13 0.060 11. BD ( 1) C 1- O 3 14. BD*( 3) C 1- O 2 1.37 1.67 0.043 11. BD ( 1) C 1- O 3 26. RY ( 1) O 2 1.46 3.13 0.060 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.38526 2. CR ( 1) O 2 2.00000 -19.23643 3. CR ( 1) O 3 2.00000 -19.23643 4. LP ( 1) O 2 1.97240 -0.64490 15(v),16(v),19(v),21(v) 36(r),14(g) 5. LP ( 1) O 3 1.97240 -0.64490 14(v),16(v),19(v),21(v) 26(r),15(g) 6. LP ( 2) O 3 1.61361 -0.32872 12(v),17(v),23(v),42(g) 38(g) 7. LP ( 3) O 3 1.61361 -0.32872 13(v),18(v),24(v),43(g) 37(g) 8. BD ( 1) C 1- O 2 1.99898 -0.45747 12(g),38(v) 9. BD ( 2) C 1- O 2 1.99898 -0.45747 13(g),37(v) 10. BD ( 3) C 1- O 2 1.99883 -1.01575 36(v),15(g) 11. BD ( 1) C 1- O 3 1.99883 -1.01575 26(v),14(g) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- O 2 0.37691 -0.01784 13. BD*( 2) C 1- O 2 0.37691 -0.01784 14. BD*( 3) C 1- O 2 0.01577 0.65195 15. BD*( 1) C 1- O 3 0.01577 0.65195 16. RY ( 1) C 1 0.02250 0.50581 17. RY ( 2) C 1 0.00840 2.44813 18. RY ( 3) C 1 0.00840 2.44813 19. RY ( 4) C 1 0.00127 3.17621 20. RY ( 5) C 1 0.00001 2.76446 21. RY ( 6) C 1 0.00000 1.71011 22. RY ( 7) C 1 0.00000 1.66134 23. RY ( 8) C 1 0.00000 0.47747 24. RY ( 9) C 1 0.00000 0.47747 25. RY (10) C 1 0.00000 1.66133 26. RY ( 1) O 2 0.00111 2.11686 27. RY ( 2) O 2 0.00108 0.97229 28. RY ( 3) O 2 0.00108 0.97229 29. RY ( 4) O 2 0.00002 3.18329 30. RY ( 5) O 2 0.00000 1.40828 31. RY ( 6) O 2 0.00000 1.74321 32. RY ( 7) O 2 0.00000 1.97527 33. RY ( 8) O 2 0.00000 1.97527 34. RY ( 9) O 2 0.00000 1.74321 35. RY (10) O 2 0.00000 2.57492 36. RY ( 1) O 3 0.00111 2.11686 37. RY ( 2) O 3 0.00102 0.97265 38. RY ( 3) O 3 0.00102 0.97265 39. RY ( 4) O 3 0.00002 3.18329 40. RY ( 5) O 3 0.00000 1.40828 41. RY ( 6) O 3 0.00000 1.74321 42. RY ( 7) O 3 0.00000 1.97527 43. RY ( 8) O 3 0.00000 1.97527 44. RY ( 9) O 3 0.00000 1.74321 45. RY (10) O 3 0.00000 2.57492 ------------------------------- Total Lewis 21.16762 ( 96.2165%) Valence non-Lewis 0.78535 ( 3.5698%) Rydberg non-Lewis 0.04703 ( 0.2138%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 3 3 END BOND T 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 7 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 34 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.32 kcal/mol for reference 1 Delocalization list threshold set to 2.81 kcal/mol for reference 2 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Delocalization list threshold set to 2.81 kcal/mol for reference 4 Delocalization list threshold set to 1.32 kcal/mol for reference 5 Delocalization list threshold set to 1.32 kcal/mol for reference 6 Delocalization list threshold set to 2.81 kcal/mol for reference 7 Delocalization list threshold set to 2.81 kcal/mol for reference 8 Reference 1: rho*=0.83238, f(w)=0.95396 converged after 35 iterations Reference 2: rho*=1.21775, f(w)=0.97088 converged after 12 iterations Reference 3: rho*=0.83238, f(w)=0.95396 converged after 35 iterations Reference 4: rho*=1.21775, f(w)=0.97088 converged after 12 iterations Reference 5: rho*=0.83238, f(w)=0.95396 converged after 35 iterations Reference 6: rho*=0.83238, f(w)=0.95396 converged after 35 iterations Reference 7: rho*=1.21775, f(w)=0.97088 converged after 12 iterations Reference 8: rho*=1.21775, f(w)=0.97088 converged after 12 iterations Multi-ref( 8): D(W)=0.11632, F(W)=0.00000 converged after 116 iterations 4 reference structures have low weight (<35.0% of 14.1%); discarded Multi-ref( 4): D(W)=0.11632, F(W)=0.00000 converged after 1 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 1.32 kcal/mol for reference 1 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Delocalization list threshold set to 1.32 kcal/mol for reference 5 Delocalization list threshold set to 1.32 kcal/mol for reference 6 Reference 1: rho*=0.83238, f(w)=0.95400 converged after 173 iterations Reference 3: rho*=0.83238, f(w)=0.95400 converged after 173 iterations Reference 5: rho*=0.83238, f(w)=0.95400 converged after 170 iterations Reference 6: rho*=0.83238, f(w)=0.95400 converged after 176 iterations Multi-ref( 4): D(W)=0.11632, F(W)=0.00000 converged after**** iterations Warning: NRT weights may not reflect the symmetry of the wavefunction fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 3 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 5 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 6 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 2 2 2. O 2 2 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 49.24 2*(2) 24.76 C 1- O 2, ( C 1- O 3), ( O 2), O 3 3*(2) 24.76 ( C 1- O 2), C 1- O 3, O 2, ( O 3) 4 0.37 ( C 1- O 3), O 2- O 3, C 1, ( O 2) 5 0.32 ( C 1- O 2), O 2- O 3, C 1, ( O 3) 6 0.19 ( C 1- O 2), ( C 1- O 2), C 1- O 3, C 1- O 3, O 2, O 2, ( O 3), ( O 3) 7 0.14 C 1- O 2, C 1- O 2, ( C 1- O 3), ( C 1- O 3), ( O 2), ( O 2), O 3, O 3 8 0.13 C 1- O 2, ( C 1- O 3), ( C 1- O 3), O 2- O 3, C 1, ( O 2), ( O 2), O 3 9-12 0.08 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0090 1.9955 1.9955 c --- 1.1039 1.1039 i --- 0.8916 0.8916 2. O t 1.9955 1.9955 0.0090 c 1.1039 --- 0.0000 i 0.8916 --- 0.0089 3. O t 1.9955 0.0090 1.9955 c 1.1039 0.0000 --- i 0.8916 0.0089 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9910 2.2078 1.7832 2. O 2.0045 1.1040 0.9005 3. O 2.0045 1.1040 0.9005 $NRTSTR STR ! Wgt = 49.24% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 24.76% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt = 24.76% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END $END Maximum scratch memory used by NBO was 1035783 words (7.90 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/286471/Gau-14760.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CO2 NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 22 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= -188.580940224 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1O2\ZDANOVSKAIA\24-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ CO2\\0,1\C\O,1,1.169168\O,1,1.169168,2,180.\\Version=EM64L-G09RevD.01\ State=1-SGG\HF=-188.5809402\RMSD=7.128e-09\Dipole=0.,0.,0.\Quadrupole= 1.1061903,1.1061903,-2.2123806,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:02:32 2018.