Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53930/Gau-6124.inp" -scrdir="/scratch/webmo-13362/53930/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6125. 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 5-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; -- CO -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Variables: B1 1.13793 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 1.137926 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650243 2 8 0 0.000000 0.000000 0.487683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9252740 56.9252740 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 **** There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3217555556 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -113.309454336 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57522 0.74924 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37167 1.47906 1.47906 1.54043 1.54043 Alpha virt. eigenvalues -- 1.94253 1.94254 2.39581 2.59906 2.59906 Alpha virt. eigenvalues -- 2.94967 3.67316 3.90056 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13531 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30071 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21702 -0.11009 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22833 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00104 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07763 3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16169 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06871 7 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 8 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92678 10 4XX 0.00000 0.00550 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00550 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28352 0.00000 0.00000 -0.11460 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27739 22 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.33951 0.00000 0.00000 -0.43447 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87852 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57522 0.74924 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04715 0.07190 2 2S 0.00000 0.00000 -1.09142 1.00009 0.34633 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65482 0.89298 -0.16390 6 3S 0.00000 0.00000 1.55223 -0.43491 -0.02472 7 3PX 1.15230 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15230 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47714 -0.48006 0.12591 10 4XX 0.00000 0.00000 -0.09598 0.09157 -0.07829 11 4YY 0.00000 0.00000 -0.09598 0.09157 -0.07829 12 4ZZ 0.00000 0.00000 -0.06294 -0.07336 0.29535 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02251 17 2S 0.00000 0.00000 -0.13244 -0.29085 -0.42309 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12352 0.22370 -0.77969 21 3S 0.00000 0.00000 -0.08492 0.07800 0.64610 22 3PX -0.06046 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06046 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33981 0.75957 1.07130 25 4XX 0.00000 0.00000 -0.02699 -0.12487 -0.14722 26 4YY 0.00000 0.00000 -0.02699 -0.12487 -0.14722 27 4ZZ 0.00000 0.00000 -0.06633 0.16296 -0.33606 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37167 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11639 0.00000 0.00000 3 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08715 0.00000 0.00000 7 3PX -0.59892 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59892 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95231 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11167 0.60646 0.00000 11 4YY 0.00000 0.00000 0.11167 -0.60646 0.00000 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70027 14 4XZ -0.06036 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06036 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80708 0.00000 0.00000 18 2PX -0.92527 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92527 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24810 0.00000 0.00000 21 3S 0.00000 0.00000 5.71724 0.00000 0.00000 22 3PX 1.31438 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31438 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.53015 0.00000 26 4YY 0.00000 0.00000 -0.35779 -0.53015 0.00000 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.61217 29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54043 1.54043 1.94253 1.94254 2.39581 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11487 2 2S 0.00000 0.00000 0.00000 0.00000 0.07169 3 2PX -0.27687 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.27687 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13355 6 3S 0.00000 0.00000 0.00000 0.00000 0.14985 7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21984 10 4XX 0.00000 0.00000 -0.63343 0.00000 -0.71058 11 4YY 0.00000 0.00000 0.63343 0.00000 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 0.00000 -0.73143 0.00000 14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02518 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75010 18 2PX -0.18013 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18013 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70902 21 3S 0.00000 0.00000 0.00000 0.00000 0.59050 22 3PX -0.05716 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05716 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50969 25 4XX 0.00000 0.00000 0.69855 0.00000 -0.27888 26 4YY 0.00000 0.00000 -0.69855 0.00000 -0.27888 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.00000 0.80661 0.00000 29 4XZ -0.57754 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.57754 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59906 2.59906 2.94967 3.67316 3.90056 1 1 C 1S 0.00000 0.00000 -0.12032 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69702 -0.13849 3.01643 3 2PX 0.00000 0.34939 0.00000 0.00000 0.00000 4 2PY 0.34939 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55302 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41204 -2.07156 0.46831 7 3PX 0.00000 0.31120 0.00000 0.00000 0.00000 8 3PY 0.31120 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22550 -0.15063 10 4XX 0.00000 0.00000 0.31456 0.03801 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03801 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08273 -2.12687 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06917 0.00000 0.00000 0.00000 15 4YZ 1.06917 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52964 -0.20876 0.18553 18 2PX 0.00000 -0.06712 0.00000 0.00000 0.00000 19 2PY -0.06712 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49234 0.25513 -0.32538 21 3S 0.00000 0.00000 3.02347 5.82720 0.32581 22 3PX 0.00000 -0.54563 0.00000 0.00000 0.00000 23 3PY -0.54563 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88216 -1.19751 -0.37217 25 4XX 0.00000 0.00000 -0.66261 -1.82491 -0.02983 26 4YY 0.00000 0.00000 -0.66261 -1.82491 -0.02983 27 4ZZ 0.00000 0.00000 1.62793 -1.55566 0.23989 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09015 0.00000 0.00000 0.00000 30 4YZ 1.09015 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43583 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49871 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09159 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03108 -0.11190 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03568 -0.07536 0.00000 0.00000 -0.20053 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02126 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02126 0.00000 6 7 8 9 10 6 3S 0.87626 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03971 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00452 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17385 0.00000 0.00000 0.00241 -0.00473 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.07450 0.00000 0.00000 -0.03369 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00077 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22290 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43583 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40509 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05532 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05186 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06801 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06801 0.00000 24 3PZ -0.00588 0.04552 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87626 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03971 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 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 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10323 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 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 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00653 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11103 10 4XX -0.02038 11 4YY -0.02038 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04437 21 3S 0.91401 22 3PX 0.54794 23 3PY 0.54794 24 3PZ 0.36245 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251700 0.573927 2 O 0.573927 7.600445 Mulliken charges: 1 1 C 0.174373 2 O -0.174373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174373 2 O -0.174373 Electronic spatial extent (au): = 39.4000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3618 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232175555556D+01 E-N=-3.103260739055D+02 KE= 1.123290882701D+02 Symmetry A1 KE= 1.042144165384D+02 Symmetry A2 KE= 1.052289609560D-50 Symmetry B1 KE= 4.057335865848D+00 Symmetry B2 KE= 4.057335865848D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258054 29.028255 2 O -10.304328 15.884163 3 O -1.157906 2.883882 4 O -0.570043 2.660404 5 O -0.467429 2.028668 6 O -0.467429 2.028668 7 O -0.371451 1.650504 8 V -0.021771 1.825957 9 V -0.021771 1.825957 10 V 0.262411 1.175329 11 V 0.511740 1.937599 12 V 0.511740 1.937599 13 V 0.575216 1.929648 14 V 0.749243 3.121693 15 V 0.799540 3.048832 16 V 0.916333 3.373108 17 V 0.916333 3.373108 18 V 1.371669 2.587746 19 V 1.479057 2.600446 20 V 1.479061 2.600445 21 V 1.540430 2.905068 22 V 1.540430 2.905068 23 V 1.942533 3.074632 24 V 1.942538 3.074633 25 V 2.395810 4.728429 26 V 2.599062 3.880877 27 V 2.599062 3.880877 28 V 2.949666 5.333660 29 V 3.673161 10.337737 30 V 3.900557 9.742030 Total kinetic energy from orbitals= 1.123290882701D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53930/Gau-6125.EIn" output file "/scratch/webmo-13362/53930/Gau-6125.EOu" message file "/scratch/webmo-13362/53930/Gau-6125.EMs" fchk file "/scratch/webmo-13362/53930/Gau-6125.EFC" mat. el file "/scratch/webmo-13362/53930/Gau-6125.EUF" Writing Wrt12E file "/scratch/webmo-13362/53930/Gau-6125.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 465 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 1996-2016 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: CO NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.30408 2 C 1 s Val( 2s) 1.66710 -0.35003 3 C 1 s Ryd( 3s) 0.01961 0.76400 4 C 1 s Ryd( 4s) 0.00006 3.81541 5 C 1 px Val( 2p) 0.46230 -0.09531 6 C 1 px Ryd( 3p) 0.00003 0.50648 7 C 1 py Val( 2p) 0.46230 -0.09531 8 C 1 py Ryd( 3p) 0.00003 0.50648 9 C 1 pz Val( 2p) 0.86356 0.11103 10 C 1 pz Ryd( 3p) 0.01120 0.57283 11 C 1 dxy Ryd( 3d) 0.00000 1.70323 12 C 1 dxz Ryd( 3d) 0.00273 2.19243 13 C 1 dyz Ryd( 3d) 0.00273 2.19243 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70322 15 C 1 dz2 Ryd( 3d) 0.00273 2.42933 16 O 2 s Cor( 1s) 2.00000 -19.25790 17 O 2 s Val( 2s) 1.74086 -0.78896 18 O 2 s Ryd( 3s) 0.00525 1.74140 19 O 2 s Ryd( 4s) 0.00010 3.15288 20 O 2 px Val( 2p) 1.52932 -0.35075 21 O 2 px Ryd( 3p) 0.00002 0.91047 22 O 2 py Val( 2p) 1.52932 -0.35075 23 O 2 py Ryd( 3p) 0.00002 0.91047 24 O 2 pz Val( 2p) 1.67494 -0.38647 25 O 2 pz Ryd( 3p) 0.00085 1.06262 26 O 2 dxy Ryd( 3d) 0.00000 1.71837 27 O 2 dxz Ryd( 3d) 0.00560 1.91504 28 O 2 dyz Ryd( 3d) 0.00560 1.91504 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.71837 30 O 2 dz2 Ryd( 3d) 0.01376 2.45343 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.50564 1.99999 3.45526 0.03911 5.49436 O 2 -0.50564 2.00000 6.47443 0.03121 8.50564 ==================================================================== * Total * 0.00000 3.99999 9.92969 0.07031 14.00000 Natural Population --------------------------------------------------------- Core 3.99999 ( 99.9998% of 4) Valence 9.92969 ( 99.2969% of 10) Natural Minimal Basis 13.92969 ( 99.4978% of 14) Natural Rydberg Basis 0.07031 ( 0.5022% of 14) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.67)2p( 1.79)3s( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.74)2p( 4.73)3s( 0.01)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 13.99160 0.00840 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 3.99999 (100.000% of 4) Valence Lewis 9.99160 ( 99.916% of 10) ================== ============================= Total Lewis 13.99160 ( 99.940% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00840 ( 0.060% of 14) ================== ============================= Total non-Lewis 0.00840 ( 0.060% of 14) ------------------------------------------------------- (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. (1.99861) LP ( 1) C 1 s( 77.38%)p 0.29( 22.59%)d 0.00( 0.03%) 0.0000 0.8793 0.0249 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4739 -0.0359 0.0000 0.0000 0.0000 0.0000 -0.0167 4. (1.99299) LP ( 1) O 2 s( 54.77%)p 0.82( 45.12%)d 0.00( 0.11%) 0.0000 0.7395 0.0299 0.0013 0.0000 0.0000 0.0000 0.0000 0.6717 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0334 5. (2.00000) BD ( 1) C 1- O 2 ( 27.93%) 0.5285* C 1 s( 24.66%)p 3.04( 74.96%)d 0.02( 0.38%) 0.0000 0.4667 -0.1696 0.0033 0.0000 0.0000 0.0000 0.0000 0.8614 -0.0869 0.0000 0.0000 0.0000 0.0000 0.0618 ( 72.07%) 0.8489* O 2 s( 45.37%)p 1.19( 53.86%)d 0.02( 0.77%) 0.0000 0.6721 -0.0455 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.7337 0.0175 0.0000 0.0000 0.0000 0.0000 0.0877 6. (2.00000) BD ( 2) C 1- O 2 ( 23.25%) 0.4822* C 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.9970 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0766 0.0000 0.0000 0.0000 ( 76.75%) 0.8761* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0604 0.0000 0.0000 0.0000 7. (2.00000) BD ( 3) C 1- O 2 ( 23.25%) 0.4822* C 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 0.0075 0.0000 0.0000 0.0000 0.0000 0.0766 0.0000 0.0000 ( 76.75%) 0.8761* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0604 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) C 1- O 2 ( 72.07%) 0.8489* C 1 s( 24.66%)p 3.04( 74.96%)d 0.02( 0.38%) ( 27.93%) -0.5285* O 2 s( 45.37%)p 1.19( 53.86%)d 0.02( 0.77%) 9. (0.00000) BD*( 2) C 1- O 2 ( 76.75%) 0.8761* C 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 23.25%) -0.4822* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 10. (0.00000) BD*( 3) C 1- O 2 ( 76.75%) 0.8761* C 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 23.25%) -0.4822* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 11. (0.00701) RY ( 1) C 1 s( 34.43%)p 1.89( 65.04%)d 0.02( 0.53%) 0.0000 0.0939 0.5730 0.0848 0.0000 0.0000 0.0000 0.0000 0.1468 0.7930 0.0000 0.0000 0.0000 0.0000 -0.0731 12. (0.00000) RY ( 2) C 1 s( 27.37%)p 0.36( 9.72%)d 2.30( 62.91%) 13. (0.00000) RY ( 3) C 1 s( 99.38%)p 0.00( 0.30%)d 0.00( 0.32%) 14. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 6) C 1 s( 36.78%)p 0.74( 27.39%)d 0.97( 35.83%) 17. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 19. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 20. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00139) RY ( 1) O 2 s( 41.43%)p 0.64( 26.43%)d 0.78( 32.14%) 0.0000 0.0325 0.5924 -0.2495 0.0000 0.0000 0.0000 0.0000 -0.0862 -0.5068 0.0000 0.0000 0.0000 0.0000 -0.5669 22. (0.00000) RY ( 2) O 2 s( 48.53%)p 0.86( 41.61%)d 0.20( 9.86%) 23. (0.00000) RY ( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) O 2 s( 65.46%)p 0.23( 15.08%)d 0.30( 19.46%) 26. (0.00000) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 28. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 29. (0.00000) RY ( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (10) O 2 s( 44.44%)p 0.40( 17.90%)d 0.85( 37.66%) 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 -- -- -- -- 6. BD ( 2) C 1- O 2 0.0 0.0 87.4 180.0 87.4 90.7 180.0 89.3 7. BD ( 3) C 1- O 2 0.0 0.0 87.4 90.0 87.4 90.7 90.0 89.3 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 3. LP ( 1) C 1 21. RY ( 1) O 2 1.93 2.21 0.058 4. LP ( 1) O 2 11. RY ( 1) C 1 5.98 1.35 0.080 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CO) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.30408 2. CR ( 1) O 2 2.00000 -19.25790 3. LP ( 1) C 1 1.99861 -0.41650 21(v) 4. LP ( 1) O 2 1.99299 -0.64366 11(v) 5. BD ( 1) C 1- O 2 2.00000 -1.03330 6. BD ( 2) C 1- O 2 2.00000 -0.46743 7. BD ( 3) C 1- O 2 2.00000 -0.46743 ------ non-Lewis ---------------------------------- 8. BD*( 1) C 1- O 2 0.00000 0.78270 9. BD*( 2) C 1- O 2 0.00000 0.02914 10. BD*( 3) C 1- O 2 0.00000 0.02914 11. RY ( 1) C 1 0.00701 0.70186 12. RY ( 2) C 1 0.00000 1.84909 13. RY ( 3) C 1 0.00000 3.58509 14. RY ( 4) C 1 0.00000 0.50815 15. RY ( 5) C 1 0.00000 0.50815 16. RY ( 6) C 1 0.00000 1.34758 17. RY ( 7) C 1 0.00000 1.70323 18. RY ( 8) C 1 0.00000 2.18178 19. RY ( 9) C 1 0.00000 2.18178 20. RY (10) C 1 0.00000 1.70322 21. RY ( 1) O 2 0.00139 1.79112 22. RY ( 2) O 2 0.00000 1.90014 23. RY ( 3) O 2 0.00000 0.91076 24. RY ( 4) O 2 0.00000 0.91076 25. RY ( 5) O 2 0.00000 1.82168 26. RY ( 6) O 2 0.00000 1.71837 27. RY ( 7) O 2 0.00000 1.91598 28. RY ( 8) O 2 0.00000 1.91598 29. RY ( 9) O 2 0.00000 1.71837 30. RY (10) O 2 0.00000 2.89168 ------------------------------- Total Lewis 13.99160 ( 99.9400%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00840 ( 0.0600%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 1 END BOND T 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 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*=0.00840, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00840 0.00184 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. C 1 3 2. O 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. C t 1.0000 3.0000 c --- 1.4887 i --- 1.5113 2. O t 3.0000 1.0000 c 1.4887 --- i 1.5113 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.0000 1.4887 1.5113 2. O 3.0000 1.4887 1.5113 $NRTSTR STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 741145 words Maximum scratch memory used by G09NBO was 12832 words Read Unf file /scratch/webmo-13362/53930/Gau-6125.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CO NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= 0 Multip= 1 NE= 14 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -113.309454336 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C1O1\BESSELMAN\05-Jan-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C O\\0,1\C\O,1,1.137926\\Version=EM64L-G09RevD.01\State=1-SG\HF=-113.309 4543\RMSD=2.989e-09\Dipole=0.,0.,0.0235762\Quadrupole=0.5126073,0.5126 073,-1.0252146,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 5 06:53:50 2017.