Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6832. 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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------------- FWittmann_CO2_Optimisation_1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 0. 1.4 O 0. 0. -1.4 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 estimate D2E/DX2 ! ! R2 R(1,3) 1.4 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.400000 3 8 0 0.000000 0.000000 -1.400000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.400000 0.000000 3 O 1.400000 2.800000 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 1.400000 3 8 0 0.000000 0.000000 -1.400000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.0602628 8.0602628 Standard basis: 6-31G(d,p) (6D, 7F) 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 48.3819162139 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= 6.42D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.450424949 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.27302 -19.27300 -10.45050 -1.06332 -1.03042 Alpha occ. eigenvalues -- -0.59930 -0.50115 -0.44762 -0.44762 -0.36100 Alpha occ. eigenvalues -- -0.36100 Alpha virt. eigenvalues -- -0.09295 -0.09295 -0.06001 0.33996 0.46185 Alpha virt. eigenvalues -- 0.49212 0.49212 0.50679 0.80897 0.84857 Alpha virt. eigenvalues -- 0.84857 0.90144 0.98950 0.98950 1.27152 Alpha virt. eigenvalues -- 1.31260 1.31260 1.48235 1.48236 1.74463 Alpha virt. eigenvalues -- 1.74463 1.74509 1.87031 1.87031 1.88763 Alpha virt. eigenvalues -- 1.88763 2.02645 2.54571 2.54571 2.60961 Alpha virt. eigenvalues -- 2.92350 3.50070 4.18452 4.18749 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.27302 -19.27300 -10.45050 -1.06332 -1.03042 1 1 C 1S 0.00000 0.00000 0.99306 -0.11730 0.00000 2 2S 0.00000 0.00049 0.04503 0.24725 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 0.00040 0.00000 0.00000 0.00000 0.22645 6 3S 0.00000 -0.00208 -0.00436 0.08509 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 -0.00486 0.00000 0.00000 0.00000 -0.06494 10 4XX 0.00000 0.00001 -0.00922 -0.01892 0.00000 11 4YY 0.00000 0.00001 -0.00922 -0.01892 0.00000 12 4ZZ 0.00000 0.00006 -0.00744 0.03217 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 0.70201 0.70216 -0.00007 -0.13989 -0.15396 17 2S 0.01771 0.01831 0.00008 0.31905 0.34064 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 -0.00053 -0.00061 0.00018 -0.09090 -0.08511 21 3S 0.01058 0.00673 0.00000 0.29398 0.38539 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 -0.00133 -0.00032 0.00107 -0.04430 -0.05583 25 4XX -0.00574 -0.00531 0.00012 -0.00529 -0.00912 26 4YY -0.00574 -0.00531 0.00012 -0.00529 -0.00912 27 4ZZ -0.00570 -0.00526 -0.00095 0.01000 0.00677 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 -0.70201 0.70216 -0.00007 -0.13989 0.15396 32 2S -0.01771 0.01831 0.00008 0.31905 -0.34064 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 -0.00053 0.00061 -0.00018 0.09090 -0.08511 36 3S -0.01058 0.00673 0.00000 0.29398 -0.38539 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 -0.00133 0.00032 -0.00107 0.04430 -0.05583 40 4XX 0.00574 -0.00531 0.00012 -0.00529 0.00912 41 4YY 0.00574 -0.00531 0.00012 -0.00529 0.00912 42 4ZZ 0.00570 -0.00526 -0.00095 0.01000 -0.00677 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 -- -0.59930 -0.50115 -0.44762 -0.44762 -0.36100 1 1 C 1S -0.16171 0.00000 0.00000 0.00000 0.00000 2 2S 0.39306 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.37225 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.37225 0.00000 5 2PZ 0.00000 -0.38501 0.00000 0.00000 0.00000 6 3S 0.32944 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19982 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19982 0.00000 9 3PZ 0.00000 -0.03320 0.00000 0.00000 0.00000 10 4XX -0.01370 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01370 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00379 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 0.04247 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.09156 -0.06081 0.00000 0.00000 0.00000 17 2S -0.20781 0.13422 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.36312 0.00000 0.47339 19 2PY 0.00000 0.00000 0.00000 0.36312 0.00000 20 2PZ -0.26859 0.38511 0.00000 0.00000 0.00000 21 3S -0.32182 0.22187 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.21932 0.00000 0.33191 23 3PY 0.00000 0.00000 0.00000 0.21932 0.00000 24 3PZ -0.13040 0.21053 0.00000 0.00000 0.00000 25 4XX 0.00067 0.00067 0.00000 0.00000 0.00000 26 4YY 0.00067 0.00067 0.00000 0.00000 0.00000 27 4ZZ 0.02260 -0.02217 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02203 0.00000 -0.01906 30 4YZ 0.00000 0.00000 0.00000 -0.02203 0.00000 31 3 O 1S 0.09156 0.06081 0.00000 0.00000 0.00000 32 2S -0.20781 -0.13422 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.36312 0.00000 -0.47339 34 2PY 0.00000 0.00000 0.00000 0.36312 0.00000 35 2PZ 0.26859 0.38511 0.00000 0.00000 0.00000 36 3S -0.32182 -0.22187 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.21932 0.00000 -0.33191 38 3PY 0.00000 0.00000 0.00000 0.21932 0.00000 39 3PZ 0.13040 0.21053 0.00000 0.00000 0.00000 40 4XX 0.00067 -0.00067 0.00000 0.00000 0.00000 41 4YY 0.00067 -0.00067 0.00000 0.00000 0.00000 42 4ZZ 0.02260 0.02217 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02203 0.00000 -0.01906 45 4YZ 0.00000 0.00000 0.00000 0.02203 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36100 -0.09295 -0.09295 -0.06001 0.33996 1 1 C 1S 0.00000 0.00000 0.00000 -0.14628 0.00000 2 2S 0.00000 0.00000 0.00000 0.26456 0.00000 3 2PX 0.00000 0.60381 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60381 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65791 6 3S 0.00000 0.00000 0.00000 1.14154 0.00000 7 3PX 0.00000 0.44426 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.44426 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 2.34940 10 4XX 0.00000 0.00000 0.00000 0.01477 0.00000 11 4YY 0.00000 0.00000 0.00000 0.01477 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.08519 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 0.04247 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.04950 0.09870 17 2S 0.00000 0.00000 0.00000 -0.13926 -0.20703 18 2PX 0.00000 -0.34641 0.00000 0.00000 0.00000 19 2PY 0.47339 0.00000 -0.34641 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.41658 0.22761 21 3S 0.00000 0.00000 0.00000 -0.33747 -1.48645 22 3PX 0.00000 -0.28850 0.00000 0.00000 0.00000 23 3PY 0.33191 0.00000 -0.28850 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.41468 0.86507 25 4XX 0.00000 0.00000 0.00000 0.00075 0.01643 26 4YY 0.00000 0.00000 0.00000 0.00075 0.01643 27 4ZZ 0.00000 0.00000 0.00000 -0.00532 0.00536 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01063 0.00000 0.00000 0.00000 30 4YZ -0.01906 0.00000 -0.01063 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.04950 -0.09870 32 2S 0.00000 0.00000 0.00000 -0.13926 0.20703 33 2PX 0.00000 -0.34641 0.00000 0.00000 0.00000 34 2PY -0.47339 0.00000 -0.34641 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.41658 0.22761 36 3S 0.00000 0.00000 0.00000 -0.33747 1.48645 37 3PX 0.00000 -0.28850 0.00000 0.00000 0.00000 38 3PY -0.33191 0.00000 -0.28850 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.41468 0.86507 40 4XX 0.00000 0.00000 0.00000 0.00075 -0.01643 41 4YY 0.00000 0.00000 0.00000 0.00075 -0.01643 42 4ZZ 0.00000 0.00000 0.00000 -0.00532 -0.00536 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01063 0.00000 0.00000 0.00000 45 4YZ -0.01906 0.00000 0.01063 0.00000 0.00000 16 17 18 19 20 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.46185 0.49212 0.49212 0.50679 0.80897 1 1 C 1S 0.00000 0.00000 0.00000 0.04440 0.02120 2 2S 0.00000 0.00000 0.00000 -1.42866 0.50924 3 2PX 0.00000 -0.97835 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.97835 0.00000 0.00000 5 2PZ -0.86734 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 2.03457 -0.34275 7 3PX 0.00000 1.25359 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.25359 0.00000 0.00000 9 3PZ 2.47928 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.08649 -0.01769 11 4YY 0.00000 0.00000 0.00000 -0.08649 -0.01769 12 4ZZ 0.00000 0.00000 0.00000 0.01340 0.25182 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 0.02549 0.00000 0.00000 0.00357 0.00291 17 2S 0.02792 0.00000 0.00000 -0.12891 -0.52617 18 2PX 0.00000 -0.13953 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.13953 0.00000 0.00000 20 2PZ -0.29245 0.00000 0.00000 -0.20003 -0.45140 21 3S -1.27662 0.00000 0.00000 -0.18508 0.86544 22 3PX 0.00000 -0.11244 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.11244 0.00000 0.00000 24 3PZ 0.45717 0.00000 0.00000 0.25431 0.68470 25 4XX 0.06142 0.00000 0.00000 -0.00639 -0.18237 26 4YY 0.06142 0.00000 0.00000 -0.00639 -0.18237 27 4ZZ -0.09115 0.00000 0.00000 -0.15742 -0.17409 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03624 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.03624 0.00000 0.00000 31 3 O 1S -0.02549 0.00000 0.00000 0.00357 0.00291 32 2S -0.02792 0.00000 0.00000 -0.12891 -0.52617 33 2PX 0.00000 -0.13953 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.13953 0.00000 0.00000 35 2PZ -0.29245 0.00000 0.00000 0.20003 0.45140 36 3S 1.27662 0.00000 0.00000 -0.18508 0.86544 37 3PX 0.00000 -0.11244 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.11244 0.00000 0.00000 39 3PZ 0.45717 0.00000 0.00000 -0.25431 -0.68470 40 4XX -0.06142 0.00000 0.00000 -0.00639 -0.18237 41 4YY -0.06142 0.00000 0.00000 -0.00639 -0.18237 42 4ZZ 0.09115 0.00000 0.00000 -0.15742 -0.17409 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.03624 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.03624 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.84857 0.84857 0.90144 0.98950 0.98950 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.16020 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.16020 5 2PZ 0.00000 0.00000 0.25790 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.74750 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.74750 9 3PZ 0.00000 0.00000 -0.77087 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03775 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.03775 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.01342 0.00000 0.00000 17 2S 0.00000 0.00000 -0.27582 0.00000 0.00000 18 2PX -0.66925 0.00000 0.00000 -0.64162 0.00000 19 2PY 0.00000 -0.66925 0.00000 0.00000 -0.64162 20 2PZ 0.00000 0.00000 -0.60706 0.00000 0.00000 21 3S 0.00000 0.00000 0.87045 0.00000 0.00000 22 3PX 0.74572 0.00000 0.00000 0.96378 0.00000 23 3PY 0.00000 0.74572 0.00000 0.00000 0.96378 24 3PZ 0.00000 0.00000 0.64068 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.13706 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.13706 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.03729 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01565 0.00000 0.00000 0.07155 0.00000 30 4YZ 0.00000 -0.01565 0.00000 0.00000 0.07155 31 3 O 1S 0.00000 0.00000 0.01342 0.00000 0.00000 32 2S 0.00000 0.00000 0.27582 0.00000 0.00000 33 2PX 0.66925 0.00000 0.00000 -0.64162 0.00000 34 2PY 0.00000 0.66925 0.00000 0.00000 -0.64162 35 2PZ 0.00000 0.00000 -0.60706 0.00000 0.00000 36 3S 0.00000 0.00000 -0.87045 0.00000 0.00000 37 3PX -0.74572 0.00000 0.00000 0.96378 0.00000 38 3PY 0.00000 -0.74572 0.00000 0.00000 0.96378 39 3PZ 0.00000 0.00000 0.64068 0.00000 0.00000 40 4XX 0.00000 0.00000 0.13706 0.00000 0.00000 41 4YY 0.00000 0.00000 0.13706 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.03729 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.01565 0.00000 0.00000 -0.07155 0.00000 45 4YZ 0.00000 -0.01565 0.00000 0.00000 -0.07155 26 27 28 29 30 (SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.27152 1.31260 1.31260 1.48235 1.48236 1 1 C 1S 0.00972 0.00000 0.00000 0.00000 0.00000 2 2S -0.24541 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 6 3S 2.55923 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08759 0.00000 0.00000 0.71451 0.00000 11 4YY -0.08759 0.00000 0.00000 -0.71451 0.00000 12 4ZZ 0.31281 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.82505 14 4XZ 0.00000 0.00000 0.62100 0.00000 0.00000 15 4YZ 0.00000 0.62100 0.00000 0.00000 0.00000 16 2 O 1S 0.05545 0.00000 0.00000 0.00000 0.00000 17 2S 1.00517 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.01665 0.00000 0.00000 19 2PY 0.00000 0.01665 0.00000 0.00000 0.00000 20 2PZ -0.30109 0.00000 0.00000 0.00000 0.00000 21 3S -2.51574 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.18937 0.00000 0.00000 23 3PY 0.00000 -0.18937 0.00000 0.00000 0.00000 24 3PZ 1.18452 0.00000 0.00000 0.00000 0.00000 25 4XX 0.18963 0.00000 0.00000 0.30528 0.00000 26 4YY 0.18963 0.00000 0.00000 -0.30528 0.00000 27 4ZZ 0.39928 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.35251 29 4XZ 0.00000 0.00000 -0.41833 0.00000 0.00000 30 4YZ 0.00000 -0.41833 0.00000 0.00000 0.00000 31 3 O 1S 0.05545 0.00000 0.00000 0.00000 0.00000 32 2S 1.00517 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.01665 0.00000 0.00000 34 2PY 0.00000 -0.01665 0.00000 0.00000 0.00000 35 2PZ 0.30109 0.00000 0.00000 0.00000 0.00000 36 3S -2.51574 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18937 0.00000 0.00000 38 3PY 0.00000 0.18937 0.00000 0.00000 0.00000 39 3PZ -1.18452 0.00000 0.00000 0.00000 0.00000 40 4XX 0.18963 0.00000 0.00000 0.30528 0.00000 41 4YY 0.18963 0.00000 0.00000 -0.30528 0.00000 42 4ZZ 0.39928 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.35251 44 4XZ 0.00000 0.00000 -0.41833 0.00000 0.00000 45 4YZ 0.00000 -0.41833 0.00000 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.74463 1.74463 1.74509 1.87031 1.87031 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.04618 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 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 0.00000 -4.34919 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.49504 0.00000 11 4YY 0.00000 0.00000 0.00000 0.49504 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.57162 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 0.00000 -0.07539 0.00000 0.00000 17 2S 0.00000 0.00000 -1.35000 0.00000 0.00000 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 0.00000 0.00000 0.17146 0.00000 0.00000 21 3S 0.00000 0.00000 4.61920 0.00000 0.00000 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 0.00000 0.00000 -1.45557 0.00000 0.00000 25 4XX 0.61238 0.00000 -0.11359 0.53347 0.00000 26 4YY -0.61238 0.00000 -0.11359 -0.53347 0.00000 27 4ZZ 0.00000 0.00000 -0.61568 0.00000 0.00000 28 4XY 0.00000 0.70711 0.00000 0.00000 0.61600 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 0.00000 0.00000 0.07539 0.00000 0.00000 32 2S 0.00000 0.00000 1.35000 0.00000 0.00000 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 0.00000 0.00000 0.17146 0.00000 0.00000 36 3S 0.00000 0.00000 -4.61920 0.00000 0.00000 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 0.00000 0.00000 -1.45557 0.00000 0.00000 40 4XX -0.61238 0.00000 0.11359 0.53347 0.00000 41 4YY 0.61238 0.00000 0.11359 -0.53347 0.00000 42 4ZZ 0.00000 0.00000 0.61568 0.00000 0.00000 43 4XY 0.00000 -0.70711 0.00000 0.00000 0.61600 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 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 1.88763 1.88763 2.02645 2.54571 2.54571 1 1 C 1S 0.00000 0.00000 -0.04263 0.00000 0.00000 2 2S 0.00000 0.00000 -0.41692 0.00000 0.00000 3 2PX 0.17992 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.17992 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.05648 0.00000 0.00000 7 3PX 0.33702 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.33702 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.46603 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.46603 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.51178 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 0.96657 15 4YZ 0.00000 0.00000 0.00000 0.96657 0.00000 16 2 O 1S 0.00000 0.00000 0.02229 0.00000 0.00000 17 2S 0.00000 0.00000 -0.44540 0.00000 0.00000 18 2PX 0.12351 0.00000 0.00000 0.00000 0.02345 19 2PY 0.00000 0.12351 0.00000 0.02345 0.00000 20 2PZ 0.00000 0.00000 0.36655 0.00000 0.00000 21 3S 0.00000 0.00000 0.45809 0.00000 0.00000 22 3PX -0.26904 0.00000 0.00000 0.00000 -0.22555 23 3PY 0.00000 -0.26904 0.00000 -0.22555 0.00000 24 3PZ 0.00000 0.00000 -0.43332 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.21846 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.21846 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.37021 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.73680 0.00000 0.00000 0.00000 0.65510 30 4YZ 0.00000 0.73680 0.00000 0.65510 0.00000 31 3 O 1S 0.00000 0.00000 0.02229 0.00000 0.00000 32 2S 0.00000 0.00000 -0.44540 0.00000 0.00000 33 2PX 0.12351 0.00000 0.00000 0.00000 -0.02345 34 2PY 0.00000 0.12351 0.00000 -0.02345 0.00000 35 2PZ 0.00000 0.00000 -0.36655 0.00000 0.00000 36 3S 0.00000 0.00000 0.45809 0.00000 0.00000 37 3PX -0.26904 0.00000 0.00000 0.00000 0.22555 38 3PY 0.00000 -0.26904 0.00000 0.22555 0.00000 39 3PZ 0.00000 0.00000 0.43332 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.21846 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.21846 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.37021 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.73680 0.00000 0.00000 0.00000 0.65510 45 4YZ 0.00000 -0.73680 0.00000 0.65510 0.00000 41 42 43 44 45 (SGU)--V (SGG)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 2.60961 2.92350 3.50070 4.18452 4.18749 1 1 C 1S 0.00000 -0.18065 -0.08388 0.00000 -0.40412 2 2S 0.00000 1.53120 0.38248 0.00000 2.84159 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 -1.13806 0.00000 0.00000 -0.33303 0.00000 6 3S 0.00000 1.79908 -1.39349 0.00000 0.07439 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 -2.31131 0.00000 0.00000 -4.76966 0.00000 10 4XX 0.00000 -1.04506 -0.23753 0.00000 -1.44723 11 4YY 0.00000 -1.04506 -0.23753 0.00000 -1.44723 12 4ZZ 0.00000 0.77221 -0.22535 0.00000 -2.69419 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 -0.01003 0.04078 -0.33521 -0.45328 0.02846 17 2S -0.97007 0.41592 0.07314 -0.75067 -0.20111 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 0.13480 0.10245 0.14246 0.22046 -0.20258 21 3S 2.67997 -1.41268 2.85055 6.93573 0.16327 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 -1.32889 0.92539 -0.64984 -1.84047 -0.56747 25 4XX -0.36614 0.41018 -1.19585 -1.56384 -0.03125 26 4YY -0.36614 0.41018 -1.19585 -1.56384 -0.03125 27 4ZZ 0.77859 -0.79853 -0.89083 -1.17801 0.82656 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 0.01003 0.04078 -0.33521 0.45328 0.02846 32 2S 0.97007 0.41592 0.07314 0.75067 -0.20111 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 0.13480 -0.10245 -0.14246 0.22046 0.20258 36 3S -2.67997 -1.41268 2.85055 -6.93573 0.16327 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 -1.32889 -0.92539 0.64984 -1.84047 0.56747 40 4XX 0.36614 0.41018 -1.19585 1.56384 -0.03125 41 4YY 0.36614 0.41018 -1.19585 1.56384 -0.03125 42 4ZZ -0.77859 -0.79853 -0.89083 1.17801 0.82656 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 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05217 2 2S -0.09570 0.43532 3 2PX 0.00000 0.00000 0.27713 4 2PY 0.00000 0.00000 0.00000 0.27713 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39903 6 3S -0.13518 0.30066 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14876 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14876 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00385 10 4XX -0.00945 -0.02096 0.00000 0.00000 0.00000 11 4YY -0.00945 -0.02096 0.00000 0.00000 0.00000 12 4ZZ -0.02111 0.01226 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 0.00307 0.00348 0.00000 0.00000 -0.02235 17 2S -0.00748 -0.00557 0.00000 0.00000 0.05094 18 2PX 0.00000 0.00000 0.27034 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.27034 0.00000 20 2PZ 0.10854 -0.25608 0.00000 0.00000 -0.33509 21 3S 0.03512 -0.10761 0.00000 0.00000 0.00370 22 3PX 0.00000 0.00000 0.16328 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16328 0.00000 24 3PZ 0.05470 -0.12432 0.00000 0.00000 -0.18740 25 4XX 0.00126 -0.00208 0.00000 0.00000 -0.00465 26 4YY 0.00126 -0.00208 0.00000 0.00000 -0.00465 27 4ZZ -0.01154 0.02262 0.00000 0.00000 0.02013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01640 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01640 0.00000 31 3 O 1S 0.00307 0.00348 0.00000 0.00000 0.02235 32 2S -0.00748 -0.00557 0.00000 0.00000 -0.05094 33 2PX 0.00000 0.00000 0.27034 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.27034 0.00000 35 2PZ -0.10854 0.25608 0.00000 0.00000 -0.33509 36 3S 0.03512 -0.10761 0.00000 0.00000 -0.00370 37 3PX 0.00000 0.00000 0.16328 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.16328 0.00000 39 3PZ -0.05470 0.12432 0.00000 0.00000 -0.18740 40 4XX 0.00126 -0.00208 0.00000 0.00000 0.00465 41 4YY 0.00126 -0.00208 0.00000 0.00000 0.00465 42 4ZZ -0.01154 0.02262 0.00000 0.00000 -0.02013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01640 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01640 0.00000 6 7 8 9 10 6 3S 0.23159 7 3PX 0.00000 0.07986 8 3PY 0.00000 0.00000 0.07986 9 3PZ 0.00000 0.00000 0.00000 0.01069 10 4XX -0.01216 0.00000 0.00000 0.00000 0.00126 11 4YY -0.01216 0.00000 0.00000 0.00000 0.00126 12 4ZZ 0.00304 0.00000 0.00000 0.00000 -0.00098 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 0.03361 0.00000 0.00000 0.01721 0.00280 17 2S -0.08271 0.00000 0.00000 -0.05333 -0.00638 18 2PX 0.00000 0.14512 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14512 0.00000 0.00000 20 2PZ -0.19244 0.00000 0.00000 -0.01451 0.01079 21 3S -0.16204 0.00000 0.00000 -0.06489 -0.00231 22 3PX 0.00000 0.08765 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08765 0.00000 0.00000 24 3PZ -0.09346 0.00000 0.00000 -0.00671 0.00523 25 4XX -0.00044 0.00000 0.00000 0.00120 0.00018 26 4YY -0.00044 0.00000 0.00000 0.00120 0.00018 27 4ZZ 0.01662 0.00000 0.00000 0.00065 -0.00098 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00880 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00880 0.00000 0.00000 31 3 O 1S 0.03361 0.00000 0.00000 -0.01721 0.00280 32 2S -0.08271 0.00000 0.00000 0.05333 -0.00638 33 2PX 0.00000 0.14512 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.14512 0.00000 0.00000 35 2PZ 0.19244 0.00000 0.00000 -0.01451 -0.01079 36 3S -0.16204 0.00000 0.00000 0.06489 -0.00231 37 3PX 0.00000 0.08765 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.08765 0.00000 0.00000 39 3PZ 0.09346 0.00000 0.00000 -0.00671 -0.00523 40 4XX -0.00044 0.00000 0.00000 -0.00120 0.00018 41 4YY -0.00044 0.00000 0.00000 -0.00120 0.00018 42 4ZZ 0.01662 0.00000 0.00000 -0.00065 -0.00098 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00880 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00880 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00126 12 4ZZ -0.00098 0.00221 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00361 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00361 16 2 O 1S 0.00280 -0.00961 0.00000 0.00000 0.00000 17 2S -0.00638 0.02210 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04021 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04021 20 2PZ 0.01079 -0.00382 0.00000 0.00000 0.00000 21 3S -0.00231 0.02135 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02819 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02819 24 3PZ 0.00523 -0.00188 0.00000 0.00000 0.00000 25 4XX 0.00018 -0.00035 0.00000 0.00000 0.00000 26 4YY 0.00018 -0.00035 0.00000 0.00000 0.00000 27 4ZZ -0.00098 0.00049 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 -0.00162 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00162 31 3 O 1S 0.00280 -0.00961 0.00000 0.00000 0.00000 32 2S -0.00638 0.02210 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.04021 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.04021 35 2PZ -0.01079 0.00382 0.00000 0.00000 0.00000 36 3S -0.00231 0.02135 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.02819 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.02819 39 3PZ -0.00523 0.00188 0.00000 0.00000 0.00000 40 4XX 0.00018 -0.00035 0.00000 0.00000 0.00000 41 4YY 0.00018 -0.00035 0.00000 0.00000 0.00000 42 4ZZ -0.00098 0.00049 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 -0.00162 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00162 16 17 18 19 20 16 2 O 1S 2.08240 17 2S -0.19796 0.55936 18 2PX 0.00000 0.00000 0.71191 19 2PY 0.00000 0.00000 0.00000 0.71191 20 2PZ -0.04598 0.09898 0.00000 0.00000 0.47190 21 3S -0.26253 0.64408 0.00000 0.00000 0.22470 22 3PX 0.00000 0.00000 0.47353 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.47353 0.00000 24 3PZ -0.02221 0.04434 0.00000 0.00000 0.24976 25 4XX -0.01119 -0.01008 0.00000 0.00000 0.00268 26 4YY -0.01119 -0.01008 0.00000 0.00000 0.00268 27 4ZZ -0.01344 -0.00475 0.00000 0.00000 -0.03218 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03404 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03404 0.00000 31 3 O 1S 0.00153 -0.00526 0.00000 0.00000 -0.00324 32 2S -0.00526 0.02191 0.00000 0.00000 0.00823 33 2PX 0.00000 0.00000 -0.18447 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.18447 0.00000 35 2PZ 0.00324 -0.00823 0.00000 0.00000 0.15030 36 3S -0.00094 -0.00090 0.00000 0.00000 0.01414 37 3PX 0.00000 0.00000 -0.15496 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.15496 0.00000 39 3PZ 0.00166 -0.00749 0.00000 0.00000 0.09356 40 4XX -0.00052 0.00239 0.00000 0.00000 -0.00146 41 4YY -0.00052 0.00239 0.00000 0.00000 -0.00146 42 4ZZ 0.00135 -0.00166 0.00000 0.00000 0.00427 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00205 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00205 0.00000 21 22 23 24 25 21 3S 0.77579 22 3PX 0.00000 0.31653 23 3PY 0.00000 0.00000 0.31653 24 3PZ 0.10823 0.00000 0.00000 0.13282 25 4XX -0.01047 0.00000 0.00000 0.00161 0.00035 26 4YY -0.01047 0.00000 0.00000 0.00161 0.00035 27 4ZZ -0.01348 0.00000 0.00000 -0.01686 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02231 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02231 0.00000 0.00000 31 3 O 1S -0.00094 0.00000 0.00000 -0.00166 -0.00052 32 2S -0.00090 0.00000 0.00000 0.00749 0.00239 33 2PX 0.00000 -0.15496 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.15496 0.00000 0.00000 35 2PZ -0.01414 0.00000 0.00000 0.09356 0.00146 36 3S -0.01566 0.00000 0.00000 0.00752 0.00324 37 3PX 0.00000 -0.12413 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.12413 0.00000 0.00000 39 3PZ -0.00752 0.00000 0.00000 0.05695 0.00102 40 4XX 0.00324 0.00000 0.00000 -0.00102 -0.00012 41 4YY 0.00324 0.00000 0.00000 -0.00102 -0.00012 42 4ZZ -0.00400 0.00000 0.00000 0.00330 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00299 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00299 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ -0.00011 0.00242 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 31 3 O 1S -0.00052 0.00135 0.00000 0.00000 0.00000 32 2S 0.00239 -0.00166 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00205 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00205 35 2PZ 0.00146 -0.00427 0.00000 0.00000 0.00000 36 3S 0.00324 -0.00400 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00299 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00299 39 3PZ 0.00102 -0.00330 0.00000 0.00000 0.00000 40 4XX -0.00012 0.00007 0.00000 0.00000 0.00000 41 4YY -0.00012 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00007 0.00014 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 -0.00024 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 31 32 33 34 35 31 3 O 1S 2.08240 32 2S -0.19796 0.55936 33 2PX 0.00000 0.00000 0.71191 34 2PY 0.00000 0.00000 0.00000 0.71191 35 2PZ 0.04598 -0.09898 0.00000 0.00000 0.47190 36 3S -0.26253 0.64408 0.00000 0.00000 -0.22470 37 3PX 0.00000 0.00000 0.47353 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.47353 0.00000 39 3PZ 0.02221 -0.04434 0.00000 0.00000 0.24976 40 4XX -0.01119 -0.01008 0.00000 0.00000 -0.00268 41 4YY -0.01119 -0.01008 0.00000 0.00000 -0.00268 42 4ZZ -0.01344 -0.00475 0.00000 0.00000 0.03218 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.03404 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.03404 0.00000 36 37 38 39 40 36 3S 0.77579 37 3PX 0.00000 0.31653 38 3PY 0.00000 0.00000 0.31653 39 3PZ -0.10823 0.00000 0.00000 0.13282 40 4XX -0.01047 0.00000 0.00000 -0.00161 0.00035 41 4YY -0.01047 0.00000 0.00000 -0.00161 0.00035 42 4ZZ -0.01348 0.00000 0.00000 0.01686 -0.00011 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.02231 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02231 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00035 42 4ZZ -0.00011 0.00242 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00170 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05217 2 2S -0.02096 0.43532 3 2PX 0.00000 0.00000 0.27713 4 2PY 0.00000 0.00000 0.00000 0.27713 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39903 6 3S -0.02491 0.24422 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08476 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08476 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 10 4XX -0.00075 -0.01488 0.00000 0.00000 0.00000 11 4YY -0.00075 -0.01488 0.00000 0.00000 0.00000 12 4ZZ -0.00167 0.00871 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 0.00003 0.00000 0.00000 -0.00046 17 2S -0.00001 -0.00053 0.00000 0.00000 0.00846 18 2PX 0.00000 0.00000 0.01242 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01242 0.00000 20 2PZ -0.00058 0.03261 0.00000 0.00000 0.06599 21 3S 0.00150 -0.02956 0.00000 0.00000 0.00103 22 3PX 0.00000 0.00000 0.03324 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03324 0.00000 24 3PZ -0.00605 0.06116 0.00000 0.00000 0.06157 25 4XX 0.00000 -0.00016 0.00000 0.00000 -0.00058 26 4YY 0.00000 -0.00016 0.00000 0.00000 -0.00058 27 4ZZ -0.00046 0.00682 0.00000 0.00000 0.00782 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00259 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00259 0.00000 31 3 O 1S 0.00000 0.00003 0.00000 0.00000 -0.00046 32 2S -0.00001 -0.00053 0.00000 0.00000 0.00846 33 2PX 0.00000 0.00000 0.01242 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.01242 0.00000 35 2PZ -0.00058 0.03261 0.00000 0.00000 0.06599 36 3S 0.00150 -0.02956 0.00000 0.00000 0.00103 37 3PX 0.00000 0.00000 0.03324 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03324 0.00000 39 3PZ -0.00605 0.06116 0.00000 0.00000 0.06157 40 4XX 0.00000 -0.00016 0.00000 0.00000 -0.00058 41 4YY 0.00000 -0.00016 0.00000 0.00000 -0.00058 42 4ZZ -0.00046 0.00682 0.00000 0.00000 0.00782 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00259 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00259 0.00000 6 7 8 9 10 6 3S 0.23159 7 3PX 0.00000 0.07986 8 3PY 0.00000 0.00000 0.07986 9 3PZ 0.00000 0.00000 0.00000 0.01069 10 4XX -0.00766 0.00000 0.00000 0.00000 0.00126 11 4YY -0.00766 0.00000 0.00000 0.00000 0.00042 12 4ZZ 0.00192 0.00000 0.00000 0.00000 -0.00033 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 0.00126 0.00000 0.00000 0.00138 0.00000 17 2S -0.01856 0.00000 0.00000 -0.02210 -0.00016 18 2PX 0.00000 0.01751 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01751 0.00000 0.00000 20 2PZ 0.02523 0.00000 0.00000 0.00184 -0.00042 21 3S -0.07519 0.00000 0.00000 -0.04027 -0.00039 22 3PX 0.00000 0.03957 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.03957 0.00000 0.00000 24 3PZ 0.04585 0.00000 0.00000 0.00137 -0.00183 25 4XX -0.00010 0.00000 0.00000 0.00051 0.00001 26 4YY -0.00010 0.00000 0.00000 0.00051 0.00000 27 4ZZ 0.00557 0.00000 0.00000 0.00027 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00137 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00137 0.00000 0.00000 31 3 O 1S 0.00126 0.00000 0.00000 0.00138 0.00000 32 2S -0.01856 0.00000 0.00000 -0.02210 -0.00016 33 2PX 0.00000 0.01751 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.01751 0.00000 0.00000 35 2PZ 0.02523 0.00000 0.00000 0.00184 -0.00042 36 3S -0.07519 0.00000 0.00000 -0.04027 -0.00039 37 3PX 0.00000 0.03957 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.03957 0.00000 0.00000 39 3PZ 0.04585 0.00000 0.00000 0.00137 -0.00183 40 4XX -0.00010 0.00000 0.00000 0.00051 0.00001 41 4YY -0.00010 0.00000 0.00000 0.00051 0.00000 42 4ZZ 0.00557 0.00000 0.00000 0.00027 -0.00013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00137 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00137 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00126 12 4ZZ -0.00033 0.00221 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00361 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00361 16 2 O 1S 0.00000 -0.00022 0.00000 0.00000 0.00000 17 2S -0.00016 0.00468 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00361 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00361 20 2PZ -0.00042 0.00104 0.00000 0.00000 0.00000 21 3S -0.00039 0.00710 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00577 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00577 24 3PZ -0.00183 0.00084 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00005 0.00000 0.00000 0.00000 27 4ZZ -0.00013 0.00023 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 0.00045 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 31 3 O 1S 0.00000 -0.00022 0.00000 0.00000 0.00000 32 2S -0.00016 0.00468 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00361 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00361 35 2PZ -0.00042 0.00104 0.00000 0.00000 0.00000 36 3S -0.00039 0.00710 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00577 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00577 39 3PZ -0.00183 0.00084 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 41 4YY 0.00001 -0.00005 0.00000 0.00000 0.00000 42 4ZZ -0.00013 0.00023 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 0.00045 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 16 17 18 19 20 16 2 O 1S 2.08240 17 2S -0.04626 0.55936 18 2PX 0.00000 0.00000 0.71191 19 2PY 0.00000 0.00000 0.00000 0.71191 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.47190 21 3S -0.04392 0.49184 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.23748 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23748 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12526 25 4XX -0.00038 -0.00552 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00552 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00260 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 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 -0.00005 37 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00018 0.00000 39 3PZ 0.00000 -0.00007 0.00000 0.00000 -0.00121 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 21 22 23 24 25 21 3S 0.77579 22 3PX 0.00000 0.31653 23 3PY 0.00000 0.00000 0.31653 24 3PZ 0.00000 0.00000 0.00000 0.13282 25 4XX -0.00732 0.00000 0.00000 0.00000 0.00035 26 4YY -0.00732 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.00942 0.00000 0.00000 0.00000 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 33 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00018 0.00000 0.00000 35 2PZ -0.00005 0.00000 0.00000 -0.00121 0.00000 36 3S -0.00036 0.00000 0.00000 -0.00047 0.00001 37 3PX 0.00000 -0.00283 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00283 0.00000 0.00000 39 3PZ -0.00047 0.00000 0.00000 -0.00853 0.00001 40 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00001 0.00000 0.00000 0.00001 0.00000 42 4ZZ -0.00005 0.00000 0.00000 -0.00014 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ -0.00004 0.00242 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00005 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 39 3PZ 0.00001 -0.00014 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 2.08240 32 2S -0.04626 0.55936 33 2PX 0.00000 0.00000 0.71191 34 2PY 0.00000 0.00000 0.00000 0.71191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47190 36 3S -0.04392 0.49184 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.23748 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.23748 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12526 40 4XX -0.00038 -0.00552 0.00000 0.00000 0.00000 41 4YY -0.00038 -0.00552 0.00000 0.00000 0.00000 42 4ZZ -0.00045 -0.00260 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 0.77579 37 3PX 0.00000 0.31653 38 3PY 0.00000 0.00000 0.31653 39 3PZ 0.00000 0.00000 0.00000 0.13282 40 4XX -0.00732 0.00000 0.00000 0.00000 0.00035 41 4YY -0.00732 0.00000 0.00000 0.00000 0.00012 42 4ZZ -0.00942 0.00000 0.00000 0.00000 -0.00004 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 0.00035 42 4ZZ -0.00004 0.00242 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00170 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.77794 3 2PX 0.45840 4 2PY 0.45840 5 2PZ 0.68337 6 3S 0.40543 7 3PX 0.28151 8 3PY 0.28151 9 3PZ -0.10450 10 4XX -0.02776 11 4YY -0.02776 12 4ZZ 0.03766 13 4XY 0.00000 14 4XZ 0.02327 15 4YZ 0.02327 16 2 O 1S 1.99302 17 2S 0.96286 18 2PX 0.98275 19 2PY 0.98275 20 2PZ 0.72119 21 3S 1.06258 22 3PX 0.62956 23 3PY 0.62956 24 3PZ 0.40877 25 4XX -0.01313 26 4YY -0.01313 27 4ZZ 0.00969 28 4XY 0.00000 29 4XZ 0.00610 30 4YZ 0.00610 31 3 O 1S 1.99302 32 2S 0.96286 33 2PX 0.98275 34 2PY 0.98275 35 2PZ 0.72119 36 3S 1.06258 37 3PX 0.62956 38 3PY 0.62956 39 3PZ 0.40877 40 4XX -0.01313 41 4YY -0.01313 42 4ZZ 0.00969 43 4XY 0.00000 44 4XZ 0.00610 45 4YZ 0.00610 Condensed to atoms (all electrons): 1 2 3 1 C 4.510337 0.376160 0.376160 2 O 0.376160 8.011752 -0.019241 3 O 0.376160 -0.019241 8.011752 Mulliken charges: 1 1 C 0.737342 2 O -0.368671 3 O -0.368671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.737342 2 O -0.368671 3 O -0.368671 Electronic spatial extent (au): = 149.2007 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= -15.3782 YY= -15.3782 ZZ= -19.2952 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3057 YY= 1.3057 ZZ= -2.6113 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= -11.7491 YYYY= -11.7491 ZZZZ= -135.3153 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9164 XXZZ= -25.0067 YYZZ= -25.0067 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.838191621394D+01 E-N=-5.388300870532D+02 KE= 1.856820139520D+02 Symmetry AG KE= 1.002309305074D+02 Symmetry B1G KE= 4.003351600278D-34 Symmetry B2G KE= 4.841715027315D+00 Symmetry B3G KE= 4.841715027315D+00 Symmetry AU KE= 8.605960902251D-35 Symmetry B1U KE= 6.852365422546D+01 Symmetry B2U KE= 3.621999582284D+00 Symmetry B3U KE= 3.621999582284D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -19.273015 29.034265 2 (SGG)--O -19.273001 29.040317 3 (SGG)--O -10.450495 15.899141 4 (SGG)--O -1.063320 2.605645 5 (SGU)--O -1.030423 2.803333 6 (SGG)--O -0.599305 2.570363 7 (SGU)--O -0.501145 2.424229 8 (PIU)--O -0.447622 1.811000 9 (PIU)--O -0.447622 1.811000 10 (PIG)--O -0.360995 2.420858 11 (PIG)--O -0.360995 2.420858 12 (PIU)--V -0.092947 2.261606 13 (PIU)--V -0.092947 2.261606 14 (SGG)--V -0.060011 2.866599 15 (SGU)--V 0.339964 2.863273 16 (SGU)--V 0.461846 2.393700 17 (PIU)--V 0.492117 1.947442 18 (PIU)--V 0.492117 1.947442 19 (SGG)--V 0.506791 1.972953 20 (SGG)--V 0.808974 2.499195 21 (PIG)--V 0.848570 3.496605 22 (PIG)--V 0.848570 3.496605 23 (SGU)--V 0.901441 3.126300 24 (PIU)--V 0.989503 3.320695 25 (PIU)--V 0.989503 3.320695 26 (SGG)--V 1.271518 2.466176 27 (PIG)--V 1.312600 2.468818 28 (PIG)--V 1.312600 2.468818 29 (DLTG)--V 1.482355 2.641475 30 (DLTG)--V 1.482355 2.641475 31 (DLTU)--V 1.744626 2.800123 32 (DLTU)--V 1.744626 2.800123 33 (SGU)--V 1.745086 2.958914 34 (DLTG)--V 1.870313 2.991797 35 (DLTG)--V 1.870313 2.991797 36 (PIU)--V 1.887627 3.118694 37 (PIU)--V 1.887627 3.118694 38 (SGG)--V 2.026455 4.157438 39 (PIG)--V 2.545712 3.850239 40 (PIG)--V 2.545712 3.850239 41 (SGU)--V 2.609609 4.976445 42 (SGG)--V 2.923501 5.364560 43 (SGG)--V 3.500695 9.729109 44 (SGU)--V 4.184518 11.425529 45 (SGG)--V 4.187486 9.329389 Total kinetic energy from orbitals= 1.856820139520D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: FWittmann_CO2_Optimisation_1 Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99990 -10.39446 2 C 1 S Val( 2S) 0.96847 -0.42410 3 C 1 S Ryd( 3S) 0.00093 1.89582 4 C 1 S Ryd( 4S) 0.00001 2.39990 5 C 1 px Val( 2p) 0.70294 -0.21004 6 C 1 px Ryd( 3p) 0.00102 0.49704 7 C 1 py Val( 2p) 0.70294 -0.21004 8 C 1 py Ryd( 3p) 0.00102 0.49704 9 C 1 pz Val( 2p) 0.65571 -0.03926 10 C 1 pz Ryd( 3p) 0.02119 0.58801 11 C 1 dxy Ryd( 3d) 0.00000 1.59265 12 C 1 dxz Ryd( 3d) 0.00411 1.92567 13 C 1 dyz Ryd( 3d) 0.00411 1.92567 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.59265 15 C 1 dz2 Ryd( 3d) 0.00181 2.57071 16 O 2 S Cor( 1S) 1.99988 -19.08224 17 O 2 S Val( 2S) 1.84053 -1.01947 18 O 2 S Ryd( 3S) 0.00096 1.84656 19 O 2 S Ryd( 4S) 0.00001 3.29537 20 O 2 px Val( 2p) 1.64337 -0.33828 21 O 2 px Ryd( 3p) 0.00048 0.91956 22 O 2 py Val( 2p) 1.64337 -0.33828 23 O 2 py Ryd( 3p) 0.00048 0.91956 24 O 2 pz Val( 2p) 1.33333 -0.35424 25 O 2 pz Ryd( 3p) 0.00011 1.00629 26 O 2 dxy Ryd( 3d) 0.00000 1.75232 27 O 2 dxz Ryd( 3d) 0.00211 1.89967 28 O 2 dyz Ryd( 3d) 0.00211 1.89967 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.75232 30 O 2 dz2 Ryd( 3d) 0.00117 2.61799 31 O 3 S Cor( 1S) 1.99988 -19.08224 32 O 3 S Val( 2S) 1.84053 -1.01947 33 O 3 S Ryd( 3S) 0.00096 1.84656 34 O 3 S Ryd( 4S) 0.00001 3.29537 35 O 3 px Val( 2p) 1.64337 -0.33828 36 O 3 px Ryd( 3p) 0.00048 0.91956 37 O 3 py Val( 2p) 1.64337 -0.33828 38 O 3 py Ryd( 3p) 0.00048 0.91956 39 O 3 pz Val( 2p) 1.33333 -0.35424 40 O 3 pz Ryd( 3p) 0.00011 1.00629 41 O 3 dxy Ryd( 3d) 0.00000 1.75232 42 O 3 dxz Ryd( 3d) 0.00211 1.89967 43 O 3 dyz Ryd( 3d) 0.00211 1.89967 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.75232 45 O 3 dz2 Ryd( 3d) 0.00117 2.61799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.93583 1.99990 3.03007 0.03419 5.06417 O 2 -0.46792 1.99988 6.46060 0.00744 8.46792 O 3 -0.46792 1.99988 6.46060 0.00744 8.46792 ======================================================================= * Total * 0.00000 5.99965 15.95128 0.04907 22.00000 Natural Population -------------------------------------------------------- Core 5.99965 ( 99.9942% of 6) Valence 15.95128 ( 99.6955% of 16) Natural Minimal Basis 21.95093 ( 99.7770% of 22) Natural Rydberg Basis 0.04907 ( 0.2230% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.06)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.84)2p( 4.62)3d( 0.01) O 3 [core]2S( 1.84)2p( 4.62)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.19789 0.80211 3 4 0 4 2 2 0.88 2(2) 1.90 21.19789 0.80211 3 4 0 4 2 2 0.88 3(1) 1.80 21.19789 0.80211 3 4 0 4 2 2 0.88 4(2) 1.80 21.19789 0.80211 3 4 0 4 2 2 0.88 5(1) 1.70 21.19789 0.80211 3 4 0 4 2 2 0.88 6(2) 1.70 21.19789 0.80211 3 4 0 4 2 2 0.88 7(1) 1.60 20.48982 1.51018 3 2 0 6 0 2 0.88 8(2) 1.60 20.48982 1.51018 3 2 0 6 0 2 0.88 9(1) 1.50 20.48982 1.51018 3 2 0 6 0 2 0.88 10(2) 1.50 20.48982 1.51018 3 2 0 6 0 2 0.88 11(1) 1.90 21.19789 0.80211 3 4 0 4 2 2 0.88 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99965 ( 99.994% of 6) Valence Lewis 15.19824 ( 94.989% of 16) ================== ============================ Total Lewis 21.19789 ( 96.354% of 22) ----------------------------------------------------- Valence non-Lewis 0.76757 ( 3.489% of 22) Rydberg non-Lewis 0.03454 ( 0.157% of 22) ================== ============================ Total non-Lewis 0.80211 ( 3.646% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98660) BD ( 1) C 1 - O 2 ( 39.91%) 0.6317* C 1 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.7027 0.0788 0.0000 0.0000 0.0000 0.0000 0.0279 ( 60.09%) 0.7752* O 2 s( 16.75%)p 4.96( 83.15%)d 0.01( 0.10%) 0.0000 0.4084 -0.0264 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.9119 0.0008 0.0000 0.0000 0.0000 0.0000 0.0312 2. (1.98660) BD ( 1) C 1 - O 3 ( 39.91%) 0.6317* C 1 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7027 -0.0788 0.0000 0.0000 0.0000 0.0000 0.0279 ( 60.09%) 0.7752* O 3 s( 16.75%)p 4.96( 83.15%)d 0.01( 0.10%) 0.0000 0.4084 -0.0264 -0.0004 0.0000 0.0000 0.0000 0.0000 0.9119 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0312 3. (1.99952) BD ( 2) C 1 - O 3 ( 21.43%) 0.4629* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0000 0.0000 0.0000 ( 78.57%) 0.8864* O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0360 0.0000 0.0000 0.0000 4. (1.99952) BD ( 3) C 1 - O 3 ( 21.43%) 0.4629* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0380 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0000 0.0000 ( 78.57%) 0.8864* O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0043 0.0000 0.0000 0.0000 0.0000 0.0360 0.0000 0.0000 5. (1.99990) 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 6. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.96751) LP ( 1) O 2 s( 83.31%)p 0.20( 16.69%)d 0.00( 0.00%) -0.0004 0.9127 0.0070 0.0001 0.0000 0.0000 0.0000 0.0000 0.4086 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0003 9. (1.64548) LP ( 2) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0000 0.0000 0.0000 10. (1.64548) LP ( 3) O 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0358 0.0000 0.0000 11. (1.96751) LP ( 1) O 3 s( 83.31%)p 0.20( 16.69%)d 0.00( 0.00%) -0.0004 0.9127 0.0070 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4086 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0003 12. (0.01721) 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 -0.1114 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00675) RY*( 2) C 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0614 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 14. (0.00675) RY*( 3) C 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0614 -0.0023 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 15. (0.00140) RY*( 4) C 1 s( 67.22%)p 0.00( 0.00%)d 0.49( 32.78%) 0.0000 -0.0251 0.8195 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5725 16. (0.00001) RY*( 5) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 32.93%)p 0.00( 0.00%)d 2.04( 67.07%) 22. (0.00048) RY*( 1) O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.0000 0.0000 0.0000 23. (0.00048) RY*( 2) O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9987 0.0000 0.0000 0.0000 0.0000 -0.0510 0.0000 0.0000 24. (0.00016) RY*( 3) O 2 s( 42.93%)p 0.84( 36.27%)d 0.48( 20.80%) 0.0000 0.0072 0.6528 -0.0556 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.6014 0.0000 0.0000 0.0000 0.0000 -0.4561 25. (0.00007) RY*( 4) O 2 s( 23.00%)p 2.71( 62.42%)d 0.63( 14.58%) 26. (0.00000) RY*( 5) O 2 s( 97.39%)p 0.01( 1.20%)d 0.01( 1.41%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 36.62%)p 0.01( 0.26%)d 1.72( 63.12%) 32. (0.00050) RY*( 1) O 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0509 0.0000 0.0000 0.0000 33. (0.00050) RY*( 2) O 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.9987 0.0000 0.0000 0.0000 0.0000 0.0509 0.0000 0.0000 34. (0.00016) RY*( 3) O 3 s( 42.93%)p 0.84( 36.27%)d 0.48( 20.80%) 0.0000 0.0072 0.6528 -0.0556 0.0000 0.0000 0.0000 0.0000 0.0318 0.6014 0.0000 0.0000 0.0000 0.0000 -0.4561 35. (0.00007) RY*( 4) O 3 s( 23.00%)p 2.71( 62.42%)d 0.63( 14.58%) 36. (0.00000) RY*( 5) O 3 s( 97.39%)p 0.01( 1.20%)d 0.01( 1.41%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 36.62%)p 0.01( 0.26%)d 1.72( 63.12%) 42. (0.03652) BD*( 1) C 1 - O 2 ( 60.09%) 0.7752* C 1 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.7027 0.0788 0.0000 0.0000 0.0000 0.0000 0.0279 ( 39.91%) -0.6317* O 2 s( 16.75%)p 4.96( 83.15%)d 0.01( 0.10%) 0.0000 0.4084 -0.0264 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.9119 0.0008 0.0000 0.0000 0.0000 0.0000 0.0312 43. (0.03652) BD*( 1) C 1 - O 3 ( 60.09%) 0.7752* C 1 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7027 -0.0788 0.0000 0.0000 0.0000 0.0000 0.0279 ( 39.91%) -0.6317* O 3 s( 16.75%)p 4.96( 83.15%)d 0.01( 0.10%) 0.0000 0.4084 -0.0264 -0.0004 0.0000 0.0000 0.0000 0.0000 0.9119 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0312 44. (0.34726) BD*( 2) C 1 - O 3 ( 78.57%) 0.8864* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0000 0.0000 0.0000 ( 21.43%) -0.4629* O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0360 0.0000 0.0000 0.0000 45. (0.34726) BD*( 3) C 1 - O 3 ( 78.57%) 0.8864* C 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 -0.0380 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0000 0.0000 ( 21.43%) -0.4629* O 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0043 0.0000 0.0000 0.0000 0.0000 0.0360 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 2) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 3) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 9. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- 44. BD*( 2) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 45. BD*( 3) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.77 1.45 0.030 1. BD ( 1) C 1 - O 2 / 43. BD*( 1) C 1 - O 3 2.84 1.07 0.049 2. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.77 1.45 0.030 2. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.84 1.07 0.049 3. BD ( 2) C 1 - O 3 / 44. BD*( 2) C 1 - O 3 1.08 0.28 0.017 4. BD ( 3) C 1 - O 3 / 45. BD*( 3) C 1 - O 3 1.08 0.28 0.017 6. CR ( 1) O 2 / 12. RY*( 1) C 1 3.22 19.67 0.226 6. CR ( 1) O 2 / 43. BD*( 1) C 1 - O 3 1.94 19.28 0.174 7. CR ( 1) O 3 / 12. RY*( 1) C 1 3.22 19.67 0.226 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 1.94 19.28 0.174 8. LP ( 1) O 2 / 12. RY*( 1) C 1 9.09 1.50 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 0.61 3.31 0.040 8. LP ( 1) O 2 / 42. BD*( 1) C 1 - O 2 0.85 1.12 0.027 8. LP ( 1) O 2 / 43. BD*( 1) C 1 - O 3 10.99 1.12 0.099 9. LP ( 2) O 2 / 13. RY*( 2) C 1 2.99 2.26 0.081 9. LP ( 2) O 2 / 28. RY*( 7) O 2 0.55 2.24 0.034 9. LP ( 2) O 2 / 44. BD*( 2) C 1 - O 3 74.66 0.21 0.112 10. LP ( 3) O 2 / 14. RY*( 3) C 1 2.99 2.26 0.081 10. LP ( 3) O 2 / 29. RY*( 8) O 2 0.55 2.24 0.034 10. LP ( 3) O 2 / 45. BD*( 3) C 1 - O 3 74.66 0.21 0.112 11. LP ( 1) O 3 / 12. RY*( 1) C 1 9.09 1.50 0.105 11. LP ( 1) O 3 / 15. RY*( 4) C 1 0.61 3.31 0.040 11. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 10.99 1.12 0.099 11. LP ( 1) O 3 / 43. BD*( 1) C 1 - O 3 0.85 1.12 0.027 44. BD*( 2) C 1 - O 3 / 13. RY*( 2) C 1 2.33 2.05 0.147 44. BD*( 2) C 1 - O 3 / 38. RY*( 7) O 3 0.57 2.03 0.073 45. BD*( 3) C 1 - O 3 / 14. RY*( 3) C 1 2.33 2.05 0.147 45. BD*( 3) C 1 - O 3 / 39. RY*( 8) O 3 0.57 2.03 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.98660 -0.86960 43(g),12(g) 2. BD ( 1) C 1 - O 3 1.98660 -0.86960 42(g),12(g) 3. BD ( 2) C 1 - O 3 1.99952 -0.41320 44(g) 4. BD ( 3) C 1 - O 3 1.99952 -0.41320 45(g) 5. CR ( 1) C 1 1.99990 -10.39447 6. CR ( 1) O 2 1.99988 -19.08340 12(v),43(v) 7. CR ( 1) O 3 1.99988 -19.08340 12(v),42(v) 8. LP ( 1) O 2 1.96751 -0.91975 43(v),12(v),42(g),15(v) 9. LP ( 2) O 2 1.64548 -0.33863 44(v),13(v),28(g) 10. LP ( 3) O 2 1.64548 -0.33863 45(v),14(v),29(g) 11. LP ( 1) O 3 1.96751 -0.91975 42(v),12(v),43(g),15(v) 12. RY*( 1) C 1 0.01721 0.58198 13. RY*( 2) C 1 0.00675 1.91760 14. RY*( 3) C 1 0.00675 1.91760 15. RY*( 4) C 1 0.00140 2.38584 16. RY*( 5) C 1 0.00001 2.40308 17. RY*( 6) C 1 0.00000 1.59265 18. RY*( 7) C 1 0.00000 0.50009 19. RY*( 8) C 1 0.00000 0.50009 20. RY*( 9) C 1 0.00000 1.59265 21. RY*( 10) C 1 0.00000 2.06805 22. RY*( 1) O 2 0.00048 0.91756 23. RY*( 2) O 2 0.00048 0.91756 24. RY*( 3) O 2 0.00016 1.29538 25. RY*( 4) O 2 0.00007 1.58771 26. RY*( 5) O 2 0.00000 3.14845 27. RY*( 6) O 2 0.00000 1.75232 28. RY*( 7) O 2 0.00000 1.90202 29. RY*( 8) O 2 0.00000 1.90202 30. RY*( 9) O 2 0.00000 1.75232 31. RY*( 10) O 2 0.00000 2.73115 32. RY*( 1) O 3 0.00050 0.91745 33. RY*( 2) O 3 0.00050 0.91745 34. RY*( 3) O 3 0.00016 1.29538 35. RY*( 4) O 3 0.00007 1.58771 36. RY*( 5) O 3 0.00000 3.14845 37. RY*( 6) O 3 0.00000 1.75232 38. RY*( 7) O 3 0.00000 1.90202 39. RY*( 8) O 3 0.00000 1.90202 40. RY*( 9) O 3 0.00000 1.75232 41. RY*( 10) O 3 0.00000 2.73115 42. BD*( 1) C 1 - O 2 0.03652 0.19639 43. BD*( 1) C 1 - O 3 0.03652 0.19639 44. BD*( 2) C 1 - O 3 0.34726 -0.13034 13(g),38(g) 45. BD*( 3) C 1 - O 3 0.34726 -0.13034 14(g),39(g) ------------------------------- Total Lewis 21.19789 ( 96.3540%) Valence non-Lewis 0.76757 ( 3.4889%) Rydberg non-Lewis 0.03454 ( 0.1570%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.227794305 3 8 0.000000000 0.000000000 0.227794305 ------------------------------------------------------------------- Cartesian Forces: Max 0.227794305 RMS 0.107383265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.227794305 RMS 0.161074898 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.45621 R2 0.00000 0.45621 A1 0.00000 0.00000 0.01692 A2 0.00000 0.00000 0.00000 0.01692 ITU= 0 Eigenvalues --- 0.01692 0.01692 0.45621 0.45621 RFO step: Lambda=-1.66626746D-01 EMin= 1.69178031D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.34D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.22779 0.00000 -0.21213 -0.21213 2.43348 R2 2.64562 -0.22779 0.00000 -0.21213 -0.21213 2.43348 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.227794 0.000450 NO RMS Force 0.161075 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-7.611569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.287745 3 8 0 0.000000 0.000000 -1.287745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.287745 0.000000 3 O 1.287745 2.575489 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 1.287745 3 8 0 0.000000 0.000000 -1.287745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.5267732 9.5267732 Standard basis: 6-31G(d,p) (6D, 7F) 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 52.5994709568 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= 5.11D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.537200730 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0131 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.169811601 3 8 0.000000000 0.000000000 0.169811601 ------------------------------------------------------------------- Cartesian Forces: Max 0.169811601 RMS 0.080049956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.169811601 RMS 0.120074935 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.68D-02 DEPred=-7.61D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.36477 R2 -0.09144 0.36477 A1 0.00000 0.00000 0.01692 A2 0.00000 0.00000 0.00000 0.01692 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.01692 0.27333 0.45621 RFO step: Lambda= 0.00000000D+00 EMin= 1.69178031D-02 Quartic linear search produced a step of 1.10330. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.02407377 Iteration 2 RMS(Cart)= 0.02407377 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43348 -0.16981 -0.23405 0.00000 -0.23405 2.19944 R2 2.43348 -0.16981 -0.23405 0.00000 -0.23405 2.19944 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.169812 0.000450 NO RMS Force 0.120075 0.000300 NO Maximum Displacement 0.234045 0.001800 NO RMS Displacement 0.165495 0.001200 NO Predicted change in Energy=-6.451483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.163893 3 8 0 0.000000 0.000000 -1.163893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.163893 0.000000 3 O 1.163893 2.327786 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 1.163893 3 8 0 0.000000 0.000000 -1.163893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.6621636 11.6621636 Standard basis: 6-31G(d,p) (6D, 7F) 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 58.1966557545 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= 4.46D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580825208 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.011550968 3 8 0.000000000 0.000000000 -0.011550968 ------------------------------------------------------------------- Cartesian Forces: Max 0.011550968 RMS 0.005445179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011550968 RMS 0.008167768 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.36D-02 DEPred=-6.45D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9297D-01 Trust test= 6.76D-01 RLast= 3.31D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.61555 R2 0.15935 0.61555 A1 0.00000 0.00000 0.01692 A2 0.00000 0.00000 0.00000 0.01692 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.01692 0.45621 0.77490 RFO step: Lambda= 0.00000000D+00 EMin= 1.69178031D-02 Quartic linear search produced a step of -0.04311. Iteration 1 RMS(Cart)= 0.00713420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.85D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19944 0.01155 0.01009 0.00000 0.01009 2.20953 R2 2.19944 0.01155 0.01009 0.00000 0.01009 2.20953 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011551 0.000450 NO RMS Force 0.008168 0.000300 NO Maximum Displacement 0.010089 0.001800 NO RMS Displacement 0.007134 0.001200 NO Predicted change in Energy=-1.542018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169232 0.000000 3 O 1.169232 2.338464 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5559018 11.5559018 Standard basis: 6-31G(d,p) (6D, 7F) 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 57.9309146222 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= 4.48D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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. SCF Done: E(RB3LYP) = -188.580939429 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000156996 3 8 0.000000000 0.000000000 0.000156996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156996 RMS 0.000074009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156996 RMS 0.000111013 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.14D-04 DEPred=-1.54D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.4270D+00 4.2805D-02 Trust test= 7.41D-01 RLast= 1.43D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.80832 R2 0.35212 0.80832 A1 0.00000 0.00000 0.01692 A2 0.00000 0.00000 0.00000 0.01692 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.01692 0.45621 1.16044 RFO step: Lambda= 0.00000000D+00 EMin= 1.69178031D-02 Quartic linear search produced a step of -0.01366. Iteration 1 RMS(Cart)= 0.00009745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.88D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20953 -0.00016 -0.00014 0.00000 -0.00014 2.20939 R2 2.20953 -0.00016 -0.00014 0.00000 -0.00014 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.123257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1692 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169232 0.000000 3 O 1.169232 2.338464 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5559018 11.5559018 ********************************************************************** 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 -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11960 Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02987 0.02987 0.08430 0.36576 0.47262 Alpha virt. eigenvalues -- 0.47262 0.58430 0.73519 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03760 1.04164 1.04164 1.37739 Alpha virt. eigenvalues -- 1.39391 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83352 2.02755 2.02755 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72050 2.91514 2.95388 2.95388 Alpha virt. eigenvalues -- 3.04919 3.74160 4.38878 4.44992 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11960 1 1 C 1S -0.00014 0.00000 0.99281 -0.15672 0.00000 2 2S 0.00016 0.00000 0.04954 0.30204 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 0.33636 6 3S -0.00536 0.00000 -0.00075 0.03946 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 -0.01926 10 4XX -0.00005 0.00000 -0.01043 -0.02960 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02960 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 0.29113 0.32542 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 -0.12568 -0.13005 21 3S 0.00965 0.01429 -0.00324 0.26539 0.26987 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 -0.05384 -0.02207 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 0.29113 -0.32542 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 0.12568 -0.13005 36 3S 0.00965 -0.01429 -0.00324 0.26539 -0.26987 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 0.05384 -0.02207 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 -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31502 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40158 0.00000 4 2PY 0.00000 0.00000 0.40158 0.00000 0.00000 5 2PZ 0.00000 -0.35124 0.00000 0.00000 0.00000 6 3S -0.19001 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15838 0.00000 8 3PY 0.00000 0.00000 0.15838 0.00000 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 0.02325 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 0.05770 16 2 O 1S -0.09488 -0.07147 0.00000 0.00000 0.00000 17 2S 0.21186 0.15654 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35186 0.00000 19 2PY 0.00000 0.00000 0.35186 0.00000 0.47252 20 2PZ 0.33045 0.39347 0.00000 0.00000 0.00000 21 3S 0.34267 0.29209 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19267 0.00000 23 3PY 0.00000 0.00000 0.19267 0.00000 0.32790 24 3PZ 0.17279 0.18228 0.00000 0.00000 0.00000 25 4XX 0.00266 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00266 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 0.00000 -0.02883 0.00000 30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 31 3 O 1S -0.09488 0.07147 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15654 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35186 0.00000 34 2PY 0.00000 0.00000 0.35186 0.00000 -0.47252 35 2PZ -0.33045 0.39347 0.00000 0.00000 0.00000 36 3S 0.34267 -0.29209 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.19267 0.00000 38 3PY 0.00000 0.00000 0.19267 0.00000 -0.32790 39 3PZ -0.17279 0.18228 0.00000 0.00000 0.00000 40 4XX 0.00266 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00266 -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 0.00000 0.02883 0.00000 45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02987 0.02987 0.08430 0.36576 1 1 C 1S 0.00000 0.00000 0.00000 -0.09958 0.00000 2 2S 0.00000 0.00000 0.00000 0.06390 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 2.23018 0.00000 7 3PX 0.00000 0.59530 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59530 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14226 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 -0.04078 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05770 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 0.07598 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17468 -0.02542 18 2PX 0.47252 -0.37640 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.37640 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29827 -0.09504 21 3S 0.00000 0.00000 0.00000 -0.86782 -3.00061 22 3PX 0.32790 -0.39255 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.39255 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55864 0.87541 25 4XX 0.00000 0.00000 0.00000 0.02165 0.08160 26 4YY 0.00000 0.00000 0.00000 0.02165 0.08160 27 4ZZ 0.00000 0.00000 0.00000 -0.03123 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 0.07598 -0.10254 32 2S 0.00000 0.00000 0.00000 -0.17468 0.02542 33 2PX -0.47252 -0.37640 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.37640 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29827 -0.09504 36 3S 0.00000 0.00000 0.00000 -0.86782 3.00061 37 3PX -0.32790 -0.39255 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.39255 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55864 0.87541 40 4XX 0.00000 0.00000 0.00000 0.02165 -0.08160 41 4YY 0.00000 0.00000 0.00000 0.02165 -0.08160 42 4ZZ 0.00000 0.00000 0.00000 -0.03123 -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 -- 0.47262 0.47262 0.58430 0.73519 0.78154 1 1 C 1S 0.00000 0.00000 0.12872 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11294 0.00000 1.07511 3 2PX 0.00000 -0.92565 0.00000 0.00000 0.00000 4 2PY -0.92565 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09247 0.00000 6 3S 0.00000 0.00000 2.06606 0.00000 0.01663 7 3PX 0.00000 1.31071 0.00000 0.00000 0.00000 8 3PY 1.31071 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.19850 0.00000 10 4XX 0.00000 0.00000 -0.14981 0.00000 -0.01379 11 4YY 0.00000 0.00000 -0.14981 0.00000 -0.01379 12 4ZZ 0.00000 0.00000 0.30312 0.00000 0.34401 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 0.00000 -0.01045 0.04526 0.01437 17 2S 0.00000 0.00000 0.01187 -0.24994 -0.37802 18 2PX 0.00000 -0.11839 0.00000 0.00000 0.00000 19 2PY -0.11839 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.37850 -0.01066 -0.32754 21 3S 0.00000 0.00000 -0.53647 -0.12027 0.25538 22 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 23 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.44904 0.86148 1.00496 25 4XX 0.00000 0.00000 0.04122 -0.09617 -0.12785 26 4YY 0.00000 0.00000 0.04122 -0.09617 -0.12785 27 4ZZ 0.00000 0.00000 -0.22599 0.05892 -0.19831 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.06165 0.00000 0.00000 0.00000 30 4YZ 0.06165 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 -0.01045 -0.04526 0.01437 32 2S 0.00000 0.00000 0.01187 0.24994 -0.37802 33 2PX 0.00000 -0.11839 0.00000 0.00000 0.00000 34 2PY -0.11839 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.37850 -0.01066 0.32754 36 3S 0.00000 0.00000 -0.53647 0.12027 0.25538 37 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 38 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.44904 0.86148 -1.00496 40 4XX 0.00000 0.00000 0.04122 0.09617 -0.12785 41 4YY 0.00000 0.00000 0.04122 0.09617 -0.12785 42 4ZZ 0.00000 0.00000 -0.22599 -0.05892 -0.19831 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.06165 0.00000 0.00000 0.00000 45 4YZ -0.06165 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.87419 0.87419 1.03760 1.04164 1.04164 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.18129 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.18129 5 2PZ 0.00000 0.00000 -0.55393 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.05013 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.05013 9 3PZ 0.00000 0.00000 -0.95256 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.13250 0.00000 0.00000 0.00000 15 4YZ -0.13250 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05030 0.00000 0.00000 17 2S 0.00000 0.00000 0.01915 0.00000 0.00000 18 2PX 0.00000 -0.64831 0.00000 -0.64334 0.00000 19 2PY -0.64831 0.00000 0.00000 0.00000 -0.64334 20 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 21 3S 0.00000 0.00000 1.01687 0.00000 0.00000 22 3PX 0.00000 0.81148 0.00000 1.11576 0.00000 23 3PY 0.81148 0.00000 0.00000 0.00000 1.11576 24 3PZ 0.00000 0.00000 0.40457 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.04203 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.04203 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.16271 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00753 0.00000 0.07429 0.00000 30 4YZ 0.00753 0.00000 0.00000 0.00000 0.07429 31 3 O 1S 0.00000 0.00000 0.05030 0.00000 0.00000 32 2S 0.00000 0.00000 -0.01915 0.00000 0.00000 33 2PX 0.00000 0.64831 0.00000 -0.64334 0.00000 34 2PY 0.64831 0.00000 0.00000 0.00000 -0.64334 35 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 36 3S 0.00000 0.00000 -1.01687 0.00000 0.00000 37 3PX 0.00000 -0.81148 0.00000 1.11576 0.00000 38 3PY -0.81148 0.00000 0.00000 0.00000 1.11576 39 3PZ 0.00000 0.00000 0.40457 0.00000 0.00000 40 4XX 0.00000 0.00000 0.04203 0.00000 0.00000 41 4YY 0.00000 0.00000 0.04203 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.16271 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00753 0.00000 -0.07429 0.00000 45 4YZ 0.00753 0.00000 0.00000 0.00000 -0.07429 26 27 28 29 30 (SGG)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V Eigenvalues -- 1.37739 1.39391 1.39391 1.40634 1.40634 1 1 C 1S 0.05070 0.00000 0.00000 0.00000 0.00000 2 2S 0.39519 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 6 3S 3.74131 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 10 4XX -0.15671 0.00000 0.63519 0.00000 0.00000 11 4YY -0.15671 0.00000 -0.63519 0.00000 0.00000 12 4ZZ 0.30769 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.73345 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.53554 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.53554 16 2 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 17 2S 1.15698 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.16921 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.16921 20 2PZ -0.06851 0.00000 0.00000 0.00000 0.00000 21 3S -3.54025 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.04314 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.04314 24 3PZ 1.36551 0.00000 0.00000 0.00000 0.00000 25 4XX 0.21084 0.00000 0.33573 0.00000 0.00000 26 4YY 0.21084 0.00000 -0.33573 0.00000 0.00000 27 4ZZ 0.39407 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.38766 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.42461 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42461 31 3 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 32 2S 1.15698 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.16921 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.16921 35 2PZ 0.06851 0.00000 0.00000 0.00000 0.00000 36 3S -3.54025 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.04314 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.04314 39 3PZ -1.36551 0.00000 0.00000 0.00000 0.00000 40 4XX 0.21084 0.00000 0.33573 0.00000 0.00000 41 4YY 0.21084 0.00000 -0.33573 0.00000 0.00000 42 4ZZ 0.39407 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.38766 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.42461 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42461 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.72628 1.72628 1.83352 2.02755 2.02755 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.13822 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 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 0.00000 -5.29399 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.61480 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.61480 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70991 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 0.00000 -0.07508 0.00000 0.00000 17 2S 0.00000 0.00000 -1.62883 0.00000 0.00000 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 0.00000 0.00000 0.11557 0.00000 0.00000 21 3S 0.00000 0.00000 6.04768 0.00000 0.00000 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 0.00000 0.00000 -1.40145 0.00000 0.00000 25 4XX 0.61250 0.00000 -0.16783 -0.52712 0.00000 26 4YY -0.61250 0.00000 -0.16783 0.52712 0.00000 27 4ZZ 0.00000 0.00000 -0.49346 0.00000 0.00000 28 4XY 0.00000 0.70725 0.00000 0.00000 -0.60866 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 0.00000 0.00000 0.07508 0.00000 0.00000 32 2S 0.00000 0.00000 1.62883 0.00000 0.00000 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 0.00000 0.00000 0.11557 0.00000 0.00000 36 3S 0.00000 0.00000 -6.04768 0.00000 0.00000 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 0.00000 0.00000 -1.40145 0.00000 0.00000 40 4XX -0.61250 0.00000 0.16783 -0.52712 0.00000 41 4YY 0.61250 0.00000 0.16783 0.52712 0.00000 42 4ZZ 0.00000 0.00000 0.49346 0.00000 0.00000 43 4XY 0.00000 -0.70725 0.00000 0.00000 -0.60866 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 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 2.12094 2.12094 2.72050 2.91514 2.95388 1 1 C 1S 0.00000 0.00000 -0.25531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.86946 0.00000 0.00000 3 2PX 0.49385 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.49385 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -1.80245 0.00000 6 3S 0.00000 0.00000 -1.15170 0.00000 0.00000 7 3PX 0.42161 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.42161 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.75825 0.00000 10 4XX 0.00000 0.00000 -0.61728 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.61728 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.01588 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 1.31892 16 2 O 1S 0.00000 0.00000 0.00898 -0.03729 0.00000 17 2S 0.00000 0.00000 -0.86413 -0.65762 0.00000 18 2PX 0.13913 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.13913 0.00000 0.00000 -0.13702 20 2PZ 0.00000 0.00000 0.24967 -0.13533 0.00000 21 3S 0.00000 0.00000 1.61114 2.74979 0.00000 22 3PX -0.43481 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.43481 0.00000 0.00000 -0.30844 24 3PZ 0.00000 0.00000 -1.18889 -1.32460 0.00000 25 4XX 0.00000 0.00000 -0.29197 -0.48346 0.00000 26 4YY 0.00000 0.00000 -0.29197 -0.48346 0.00000 27 4ZZ 0.00000 0.00000 0.76034 0.97679 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.79180 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.79180 0.00000 0.00000 0.82866 31 3 O 1S 0.00000 0.00000 0.00898 0.03729 0.00000 32 2S 0.00000 0.00000 -0.86413 0.65762 0.00000 33 2PX 0.13913 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.13913 0.00000 0.00000 0.13702 35 2PZ 0.00000 0.00000 -0.24967 -0.13533 0.00000 36 3S 0.00000 0.00000 1.61114 -2.74979 0.00000 37 3PX -0.43481 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.43481 0.00000 0.00000 0.30844 39 3PZ 0.00000 0.00000 1.18889 -1.32460 0.00000 40 4XX 0.00000 0.00000 -0.29197 0.48346 0.00000 41 4YY 0.00000 0.00000 -0.29197 0.48346 0.00000 42 4ZZ 0.00000 0.00000 0.76034 -0.97679 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.79180 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.79180 0.00000 0.00000 0.82866 41 42 43 44 45 (PIG)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V Eigenvalues -- 2.95388 3.04919 3.74160 4.38878 4.44992 1 1 C 1S 0.00000 -0.06069 -0.02259 0.49988 0.00000 2 2S 0.00000 2.73133 -1.05515 -1.95002 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 0.00000 0.00000 0.00000 -0.08628 6 3S 0.00000 1.52640 -3.10042 0.97204 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 0.00000 0.00000 0.00000 -5.54650 10 4XX 0.00000 -1.15776 0.20028 1.28384 0.00000 11 4YY 0.00000 -1.15776 0.20028 1.28384 0.00000 12 4ZZ 0.00000 1.07897 0.48984 3.22115 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.31892 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 -0.02672 -0.37997 0.05923 -0.48686 17 2S 0.00000 0.00216 -0.36210 -0.19915 -0.90097 18 2PX -0.13702 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.61102 0.27390 0.63006 0.20860 21 3S 0.00000 -1.02144 4.36325 -1.51032 8.34864 22 3PX -0.30844 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.87244 -1.19385 1.00136 -1.67040 25 4XX 0.00000 0.18461 -1.37312 0.34155 -1.60141 26 4YY 0.00000 0.18461 -1.37312 0.34155 -1.60141 27 4ZZ 0.00000 -1.15728 -0.94320 -0.57802 -1.44120 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.82866 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.02672 -0.37997 0.05923 0.48686 32 2S 0.00000 0.00216 -0.36210 -0.19915 0.90097 33 2PX 0.13702 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.61102 -0.27390 -0.63006 0.20860 36 3S 0.00000 -1.02144 4.36325 -1.51032 -8.34864 37 3PX 0.30844 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.87244 1.19385 -1.00136 -1.67040 40 4XX 0.00000 0.18461 -1.37312 0.34155 1.60141 41 4YY 0.00000 0.18461 -1.37312 0.34155 1.60141 42 4ZZ 0.00000 -1.15728 -0.94320 -0.57802 1.44120 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.82866 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05706 2 2S -0.08153 0.38583 3 2PX 0.00000 0.00000 0.32253 4 2PY 0.00000 0.00000 0.00000 0.32253 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47302 6 3S -0.06527 0.14347 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12721 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12721 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01281 10 4XX -0.00816 -0.02654 0.00000 0.00000 0.00000 11 4YY -0.00816 -0.02654 0.00000 0.00000 0.00000 12 4ZZ -0.01587 0.00320 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 0.01582 -0.02144 0.00000 0.00000 -0.04882 17 2S -0.03374 0.04240 0.00000 0.00000 0.10895 18 2PX 0.00000 0.00000 0.28259 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28259 0.00000 20 2PZ 0.12972 -0.28407 0.00000 0.00000 -0.36389 21 3S 0.00309 -0.05590 0.00000 0.00000 -0.02364 22 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 24 3PZ 0.06947 -0.14110 0.00000 0.00000 -0.14289 25 4XX 0.00381 -0.00629 0.00000 0.00000 -0.00514 26 4YY 0.00381 -0.00629 0.00000 0.00000 -0.00514 27 4ZZ -0.01463 0.02817 0.00000 0.00000 0.02189 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02315 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02315 0.00000 31 3 O 1S 0.01582 -0.02144 0.00000 0.00000 0.04882 32 2S -0.03374 0.04240 0.00000 0.00000 -0.10895 33 2PX 0.00000 0.00000 0.28259 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.28259 0.00000 35 2PZ -0.12972 0.28407 0.00000 0.00000 -0.36389 36 3S 0.00309 -0.05590 0.00000 0.00000 0.02364 37 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 39 3PZ -0.06947 0.14110 0.00000 0.00000 -0.14289 40 4XX 0.00381 -0.00629 0.00000 0.00000 0.00514 41 4YY 0.00381 -0.00629 0.00000 0.00000 0.00514 42 4ZZ -0.01463 0.02817 0.00000 0.00000 -0.02189 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02315 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02315 0.00000 6 7 8 9 10 6 3S 0.07538 7 3PX 0.00000 0.05017 8 3PY 0.00000 0.00000 0.05017 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00692 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00692 0.00000 0.00000 0.00000 0.00226 12 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00112 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 0.01789 0.00000 0.00000 -0.00455 0.00562 17 2S -0.05773 0.00000 0.00000 -0.01286 -0.01212 18 2PX 0.00000 0.11146 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11146 0.00000 0.00000 20 2PZ -0.13548 0.00000 0.00000 0.00486 0.01542 21 3S -0.10937 0.00000 0.00000 -0.01073 -0.00736 22 3PX 0.00000 0.06103 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06103 0.00000 0.00000 24 3PZ -0.06990 0.00000 0.00000 0.00080 0.00731 25 4XX -0.00156 0.00000 0.00000 0.00029 0.00051 26 4YY -0.00156 0.00000 0.00000 0.00029 0.00051 27 4ZZ 0.01370 0.00000 0.00000 -0.00018 -0.00149 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00913 0.00000 0.00000 31 3 O 1S 0.01789 0.00000 0.00000 0.00455 0.00562 32 2S -0.05773 0.00000 0.00000 0.01286 -0.01212 33 2PX 0.00000 0.11146 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.11146 0.00000 0.00000 35 2PZ 0.13548 0.00000 0.00000 0.00486 -0.01542 36 3S -0.10937 0.00000 0.00000 0.01073 -0.00736 37 3PX 0.00000 0.06103 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.06103 0.00000 0.00000 39 3PZ 0.06990 0.00000 0.00000 0.00080 -0.00731 40 4XX -0.00156 0.00000 0.00000 -0.00029 0.00051 41 4YY -0.00156 0.00000 0.00000 -0.00029 0.00051 42 4ZZ 0.01370 0.00000 0.00000 0.00018 -0.00149 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00913 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00913 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00112 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 17 2S -0.01212 0.02754 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.05453 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.05453 20 2PZ 0.01542 0.00769 0.00000 0.00000 0.00000 21 3S -0.00736 0.03215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.03784 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.03784 24 3PZ 0.00731 0.00472 0.00000 0.00000 0.00000 25 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 26 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 27 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 31 3 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 32 2S -0.01212 0.02754 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.05453 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05453 35 2PZ -0.01542 -0.00769 0.00000 0.00000 0.00000 36 3S -0.00736 0.03215 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.03784 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03784 39 3PZ -0.00731 -0.00472 0.00000 0.00000 0.00000 40 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 41 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.18611 0.52138 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ -0.05034 0.10530 0.00000 0.00000 0.59346 21 3S -0.22398 0.56767 0.00000 0.00000 0.31937 22 3PX 0.00000 0.00000 0.44546 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.44546 0.00000 24 3PZ -0.04308 0.08444 0.00000 0.00000 0.27693 25 4XX -0.01397 -0.00655 0.00000 0.00000 0.00685 26 4YY -0.01397 -0.00655 0.00000 0.00000 0.00685 27 4ZZ -0.00989 -0.01053 0.00000 0.00000 -0.04605 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04141 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04141 0.00000 31 3 O 1S 0.00156 0.00087 0.00000 0.00000 -0.01195 32 2S 0.00087 -0.00144 0.00000 0.00000 0.02826 33 2PX 0.00000 0.00000 -0.19894 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.19894 0.00000 35 2PZ 0.01195 -0.02826 0.00000 0.00000 0.09347 36 3S -0.02203 0.03249 0.00000 0.00000 0.00009 37 3PX 0.00000 0.00000 -0.17430 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.17430 0.00000 39 3PZ -0.00107 0.00085 0.00000 0.00000 0.02144 40 4XX 0.00089 -0.00057 0.00000 0.00000 0.00058 41 4YY 0.00089 -0.00057 0.00000 0.00000 0.00058 42 4ZZ 0.00405 -0.00431 0.00000 0.00000 -0.00414 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00084 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 21 22 23 24 25 21 3S 0.69261 22 3PX 0.00000 0.28928 23 3PY 0.00000 0.00000 0.28928 24 3PZ 0.18431 0.00000 0.00000 0.13297 25 4XX -0.00413 0.00000 0.00000 0.00284 0.00034 26 4YY -0.00413 0.00000 0.00000 0.00284 0.00034 27 4ZZ -0.02716 0.00000 0.00000 -0.02198 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02577 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02577 0.00000 0.00000 31 3 O 1S -0.02203 0.00000 0.00000 0.00107 0.00089 32 2S 0.03249 0.00000 0.00000 -0.00085 -0.00057 33 2PX 0.00000 -0.17430 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.17430 0.00000 0.00000 35 2PZ -0.00009 0.00000 0.00000 0.02144 -0.00058 36 3S 0.05921 0.00000 0.00000 -0.00473 -0.00061 37 3PX 0.00000 -0.14080 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.14080 0.00000 0.00000 39 3PZ 0.00473 0.00000 0.00000 0.00189 -0.00071 40 4XX -0.00061 0.00000 0.00000 0.00071 0.00006 41 4YY -0.00061 0.00000 0.00000 0.00071 0.00006 42 4ZZ -0.00626 0.00000 0.00000 -0.00370 -0.00020 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00355 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00042 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00089 0.00405 0.00000 0.00000 0.00000 32 2S -0.00057 -0.00431 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00084 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00084 35 2PZ -0.00058 0.00414 0.00000 0.00000 0.00000 36 3S -0.00061 -0.00626 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00355 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00355 39 3PZ -0.00071 0.00370 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00020 0.00000 0.00000 0.00000 41 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 42 4ZZ -0.00020 0.00121 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 -0.00066 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00066 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.18611 0.52138 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.05034 -0.10530 0.00000 0.00000 0.59346 36 3S -0.22398 0.56767 0.00000 0.00000 -0.31937 37 3PX 0.00000 0.00000 0.44546 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.44546 0.00000 39 3PZ 0.04308 -0.08444 0.00000 0.00000 0.27693 40 4XX -0.01397 -0.00655 0.00000 0.00000 -0.00685 41 4YY -0.01397 -0.00655 0.00000 0.00000 -0.00685 42 4ZZ -0.00989 -0.01053 0.00000 0.00000 0.04605 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04141 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.04141 0.00000 36 37 38 39 40 36 3S 0.69261 37 3PX 0.00000 0.28928 38 3PY 0.00000 0.00000 0.28928 39 3PZ -0.18431 0.00000 0.00000 0.13297 40 4XX -0.00413 0.00000 0.00000 -0.00284 0.00034 41 4YY -0.00413 0.00000 0.00000 -0.00284 0.00034 42 4ZZ -0.02716 0.00000 0.00000 0.02198 -0.00042 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.02577 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02577 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00042 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05706 2 2S -0.01786 0.38583 3 2PX 0.00000 0.00000 0.32253 4 2PY 0.00000 0.00000 0.00000 0.32253 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47302 6 3S -0.01203 0.11653 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07248 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00730 10 4XX -0.00065 -0.01885 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.01885 0.00000 0.00000 0.00000 12 4ZZ -0.00126 0.00227 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 -0.00054 0.00000 0.00000 -0.00250 17 2S -0.00037 0.00825 0.00000 0.00000 0.03291 18 2PX 0.00000 0.00000 0.02930 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02930 0.00000 20 2PZ -0.00330 0.06330 0.00000 0.00000 0.10688 21 3S 0.00023 -0.02227 0.00000 0.00000 -0.00821 22 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 24 3PZ -0.01102 0.08374 0.00000 0.00000 0.03588 25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 27 4ZZ -0.00172 0.01241 0.00000 0.00000 0.01015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 31 3 O 1S 0.00000 -0.00054 0.00000 0.00000 -0.00250 32 2S -0.00037 0.00825 0.00000 0.00000 0.03291 33 2PX 0.00000 0.00000 0.02930 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.02930 0.00000 35 2PZ -0.00330 0.06330 0.00000 0.00000 0.10688 36 3S 0.00023 -0.02227 0.00000 0.00000 -0.00821 37 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 39 3PZ -0.01102 0.08374 0.00000 0.00000 0.03588 40 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 41 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 42 4ZZ -0.00172 0.01241 0.00000 0.00000 0.01015 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 6 7 8 9 10 6 3S 0.07538 7 3PX 0.00000 0.05017 8 3PY 0.00000 0.00000 0.05017 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00436 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00436 0.00000 0.00000 0.00000 0.00075 12 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00037 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 0.00096 0.00000 0.00000 -0.00043 0.00001 17 2S -0.01755 0.00000 0.00000 -0.00603 -0.00077 18 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 20 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 21 3S -0.06323 0.00000 0.00000 -0.00693 -0.00192 22 3PX 0.00000 0.03433 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.03433 0.00000 0.00000 24 3PZ 0.03568 0.00000 0.00000 -0.00001 -0.00327 25 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 26 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 27 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 31 3 O 1S 0.00096 0.00000 0.00000 -0.00043 0.00001 32 2S -0.01755 0.00000 0.00000 -0.00603 -0.00077 33 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 35 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 36 3S -0.06323 0.00000 0.00000 -0.00693 -0.00192 37 3PX 0.00000 0.03433 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.03433 0.00000 0.00000 39 3PZ 0.03568 0.00000 0.00000 -0.00001 -0.00327 40 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 41 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 42 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00037 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00077 0.01068 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 20 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 21 3S -0.00192 0.01397 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 24 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00039 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 0.00106 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 31 3 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 32 2S -0.00077 0.01068 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 35 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 36 3S -0.00192 0.01397 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 39 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 40 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 41 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00035 -0.00039 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 0.00106 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.04349 0.52138 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59346 21 3S -0.03747 0.43349 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22341 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22341 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13888 25 4XX -0.00047 -0.00359 0.00000 0.00000 0.00000 26 4YY -0.00047 -0.00359 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.00576 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 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005 36 3S -0.00002 0.00040 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00127 0.00000 39 3PZ 0.00000 0.00004 0.00000 0.00000 -0.00116 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00002 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 21 22 23 24 25 21 3S 0.69261 22 3PX 0.00000 0.28928 23 3PY 0.00000 0.00000 0.28928 24 3PZ 0.00000 0.00000 0.00000 0.13297 25 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 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 -0.00002 0.00000 0.00000 0.00000 0.00000 32 2S 0.00040 0.00000 0.00000 0.00004 0.00000 33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 36 3S 0.00424 0.00000 0.00000 0.00078 -0.00001 37 3PX 0.00000 -0.01008 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.01008 0.00000 0.00000 39 3PZ 0.00078 0.00000 0.00000 -0.00058 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00014 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00002 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 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 0.52138 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 0.59346 36 3S -0.03747 0.43349 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 0.13888 40 4XX -0.00047 -0.00359 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00359 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 0.69261 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 0.73500 3 2PX 0.56023 4 2PY 0.56023 5 2PZ 0.81162 6 3S 0.12858 7 3PX 0.23116 8 3PY 0.23116 9 3PZ -0.03351 10 4XX -0.03620 11 4YY -0.03620 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05066 15 4YZ 0.05066 16 2 O 1S 1.99248 17 2S 0.92524 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91232 21 3S 0.97868 22 3PX 0.59229 23 3PY 0.59229 24 3PZ 0.40702 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 0.92524 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91232 36 3S 0.97868 37 3PX 0.59229 38 3PY 0.59229 39 3PZ 0.40702 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 4.105651 0.587428 0.587428 2 O 0.587428 7.793968 -0.021649 3 O 0.587428 -0.021649 7.793968 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): = 113.6630 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= -14.4512 YY= -14.4512 ZZ= -18.9146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9756 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= -10.3569 YYYY= -10.3569 ZZZZ= -100.5049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0732 YYZZ= -18.0732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793091462220D+01 E-N=-5.588833813054D+02 KE= 1.869154686700D+02 Symmetry AG KE= 1.008891310265D+02 Symmetry B1G KE= 1.111677036380D-33 Symmetry B2G KE= 4.896486425977D+00 Symmetry B3G KE= 4.896486425977D+00 Symmetry AU KE= 1.942701877634D-34 Symmetry B1U KE= 6.901013051962D+01 Symmetry B2U KE= 3.611617135940D+00 Symmetry B3U KE= 3.611617135940D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236608 29.029983 2 (SGU)--O -19.236600 29.022749 3 (SGG)--O -10.385324 15.880563 4 (SGG)--O -1.160946 2.769086 5 (SGU)--O -1.119605 2.869051 6 (SGG)--O -0.562349 2.764934 7 (SGU)--O -0.516547 2.613265 8 (PIU)--O -0.512743 1.805809 9 (PIU)--O -0.512743 1.805809 10 (PIG)--O -0.369966 2.448243 11 (PIG)--O -0.369966 2.448243 12 (PIU)--V 0.029865 2.456071 13 (PIU)--V 0.029865 2.456071 14 (SGG)--V 0.084297 2.149370 15 (SGU)--V 0.365756 1.362835 16 (PIU)--V 0.472616 1.795221 17 (PIU)--V 0.472616 1.795221 18 (SGG)--V 0.584298 3.149115 19 (SGU)--V 0.735187 2.773704 20 (SGG)--V 0.781540 2.084719 21 (PIG)--V 0.874191 3.317847 22 (PIG)--V 0.874191 3.317847 23 (SGU)--V 1.037601 4.934126 24 (PIU)--V 1.041638 3.356074 25 (PIU)--V 1.041638 3.356074 26 (SGG)--V 1.377388 2.382928 27 (DLTG)--V 1.393909 2.547156 28 (DLTG)--V 1.393909 2.547156 29 (PIG)--V 1.406344 2.842798 30 (PIG)--V 1.406344 2.842798 31 (DLTU)--V 1.726283 2.802533 32 (DLTU)--V 1.726283 2.802533 33 (SGU)--V 1.833523 3.297786 34 (DLTG)--V 2.027547 3.181211 35 (DLTG)--V 2.027547 3.181211 36 (PIU)--V 2.120945 3.544593 37 (PIU)--V 2.120945 3.544593 38 (SGG)--V 2.720501 5.052597 39 (SGU)--V 2.915138 5.333301 40 (PIG)--V 2.953878 4.366093 41 (PIG)--V 2.953878 4.366093 42 (SGG)--V 3.049189 6.408164 43 (SGG)--V 3.741597 10.026172 44 (SGG)--V 4.388776 10.733363 45 (SGU)--V 4.449922 12.284313 Total kinetic energy from orbitals= 1.869154686700D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: FWittmann_CO2_Optimisation_1 Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27238 2 C 1 S Val( 2S) 0.67919 -0.15675 3 C 1 S Ryd( 4S) 0.00115 2.82253 4 C 1 S Ryd( 3S) 0.00003 1.43830 5 C 1 px Val( 2p) 0.76489 -0.15358 6 C 1 px Ryd( 3p) 0.00062 0.47313 7 C 1 py Val( 2p) 0.76489 -0.15358 8 C 1 py Ryd( 3p) 0.00062 0.47313 9 C 1 pz Val( 2p) 0.73446 0.14631 10 C 1 pz Ryd( 3p) 0.02564 0.51063 11 C 1 dxy Ryd( 3d) 0.00000 1.70040 12 C 1 dxz Ryd( 3d) 0.00325 2.71384 13 C 1 dyz Ryd( 3d) 0.00325 2.71384 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70040 15 C 1 dz2 Ryd( 3d) 0.00064 3.54829 16 O 2 S Cor( 1S) 1.99980 -18.98003 17 O 2 S Val( 2S) 1.72948 -0.96302 18 O 2 S Ryd( 3S) 0.00136 1.86565 19 O 2 S Ryd( 4S) 0.00005 3.70264 20 O 2 px Val( 2p) 1.60815 -0.32723 21 O 2 px Ryd( 3p) 0.00107 0.97108 22 O 2 py Val( 2p) 1.60815 -0.32723 23 O 2 py Ryd( 3p) 0.00107 0.97108 24 O 2 pz Val( 2p) 1.54100 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72367 27 O 2 dxz Ryd( 3d) 0.00640 1.84783 28 O 2 dyz Ryd( 3d) 0.00640 1.84783 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72367 30 O 2 dz2 Ryd( 3d) 0.00659 2.53582 31 O 3 S Cor( 1S) 1.99980 -18.98003 32 O 3 S Val( 2S) 1.72948 -0.96302 33 O 3 S Ryd( 3S) 0.00136 1.86565 34 O 3 S Ryd( 4S) 0.00005 3.70264 35 O 3 px Val( 2p) 1.60815 -0.32723 36 O 3 px Ryd( 3p) 0.00107 0.97108 37 O 3 py Val( 2p) 1.60815 -0.32723 38 O 3 py Ryd( 3p) 0.00107 0.97108 39 O 3 pz Val( 2p) 1.54100 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72367 42 O 3 dxz Ryd( 3d) 0.00640 1.84783 43 O 3 dyz Ryd( 3d) 0.00640 1.84783 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72367 45 O 3 dz2 Ryd( 3d) 0.00659 2.53582 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02154 1.99981 2.94344 0.03521 4.97846 O 2 -0.51077 1.99980 6.48678 0.02420 8.51077 O 3 -0.51077 1.99980 6.48678 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91699 0.08360 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91699 ( 99.4812% of 16) Natural Minimal Basis 21.91640 ( 99.6200% of 22) Natural Rydberg Basis 0.08360 ( 0.3800% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 2(2) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 3(1) 1.80 21.16697 0.83303 3 4 0 4 2 2 0.89 4(2) 1.80 21.16697 0.83303 3 4 0 4 2 2 0.89 5(1) 1.70 21.16697 0.83303 3 4 0 4 2 2 0.89 6(2) 1.70 21.16697 0.83303 3 4 0 4 2 2 0.89 7(1) 1.60 20.39820 1.60180 3 2 0 6 0 2 0.89 8(2) 1.60 20.39820 1.60180 3 2 0 6 0 2 0.89 9(1) 1.50 20.39820 1.60180 3 2 0 6 0 2 0.89 10(2) 1.50 20.39820 1.60180 3 2 0 6 0 2 0.89 11(1) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16757 ( 94.797% of 16) ================== ============================ Total Lewis 21.16697 ( 96.214% of 22) ----------------------------------------------------- Valence non-Lewis 0.79050 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83303 ( 3.786% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 3. (1.99891) BD ( 3) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 4. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 5. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.97174) LP ( 1) O 3 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 10. (1.61452) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 11. (1.61452) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 12. (0.02328) 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 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.03%)p 0.00( 0.00%)d 0.39( 27.97%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.18%)p 0.00( 0.00%)d 0.92( 47.82%) 22. (0.00121) RY*( 1) O 2 s( 41.17%)p 1.39( 57.04%)d 0.04( 1.79%) 0.0000 0.0124 0.6350 -0.0914 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7551 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.37( 9.71%)d11.77( 83.21%) 26. (0.00003) RY*( 5) O 2 s( 93.32%)p 0.07( 6.23%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.46%)p 0.47( 27.46%)d 0.24( 14.08%) 32. (0.00121) RY*( 1) O 3 s( 41.17%)p 1.39( 57.04%)d 0.04( 1.79%) 0.0000 0.0124 0.6350 -0.0914 0.0000 0.0000 0.0000 0.0000 0.0139 0.7551 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.37( 9.71%)d11.77( 83.21%) 36. (0.00003) RY*( 5) O 3 s( 93.32%)p 0.07( 6.23%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.46%)p 0.47( 27.46%)d 0.24( 14.08%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.37907) BD*( 2) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 44. (0.37907) BD*( 3) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 45. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.98 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.98 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.68 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.68 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17465 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45740 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45740 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17465 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27249 6. CR ( 1) O 2 1.99980 -18.98161 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98161 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78808 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78808 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61452 -0.32949 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61452 -0.32949 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49485 13. RY*( 2) C 1 0.00525 2.70632 14. RY*( 3) C 1 0.00525 2.70632 15. RY*( 4) C 1 0.00154 3.42190 16. RY*( 5) C 1 0.00004 2.16112 17. RY*( 6) C 1 0.00000 1.70040 18. RY*( 7) C 1 0.00000 0.47749 19. RY*( 8) C 1 0.00000 0.47749 20. RY*( 9) C 1 0.00000 1.70040 21. RY*( 10) C 1 0.00000 2.21290 22. RY*( 1) O 2 0.00121 2.05989 23. RY*( 2) O 2 0.00116 1.04133 24. RY*( 3) O 2 0.00116 1.04133 25. RY*( 4) O 2 0.00009 2.34004 26. RY*( 5) O 2 0.00003 3.29491 27. RY*( 6) O 2 0.00000 1.72367 28. RY*( 7) O 2 0.00000 1.77960 29. RY*( 8) O 2 0.00000 1.77960 30. RY*( 9) O 2 0.00000 1.72367 31. RY*( 10) O 2 0.00000 1.52124 32. RY*( 1) O 3 0.00121 2.05989 33. RY*( 2) O 3 0.00109 1.04158 34. RY*( 3) O 3 0.00109 1.04158 35. RY*( 4) O 3 0.00009 2.34004 36. RY*( 5) O 3 0.00003 3.29491 37. RY*( 6) O 3 0.00000 1.72367 38. RY*( 7) O 3 0.00000 1.77960 39. RY*( 8) O 3 0.00000 1.77960 40. RY*( 9) O 3 0.00000 1.72367 41. RY*( 10) O 3 0.00000 1.52124 42. BD*( 1) C 1 - O 2 0.01618 0.64248 43. BD*( 2) C 1 - O 2 0.37907 -0.02226 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37907 -0.02226 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01618 0.64248 ------------------------------- Total Lewis 21.16697 ( 96.2135%) Valence non-Lewis 0.79050 ( 3.5932%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d,p)|C1O2|FIW17|07-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||FWittmann_CO2_Optimisation_1||0,1|C,0.,0.,0. |O,0.,0.,1.169232061|O,0.,0.,-1.169232061||Version=EM64W-G09RevD.01|St ate=1-SGG|HF=-188.5809394|RMSD=3.591e-009|RMSF=7.401e-005|Dipole=0.,0. ,0.|Quadrupole=1.1061562,1.1061562,-2.2123123,0.,0.,0.|PG=D*H [O(C1),C *(O1.O1)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:40:40 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk" ---------------------------- FWittmann_CO2_Optimisation_1 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. O,0,0.,0.,1.169232061 O,0,0.,0.,-1.169232061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1692 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169232 0.000000 3 O 1.169232 2.338464 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 1.169232 3 8 0 0.000000 0.000000 -1.169232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5559018 11.5559018 Standard basis: 6-31G(d,p) (6D, 7F) 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 57.9309146222 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= 4.48D-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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_CO2_Optimisation_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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. SCF Done: E(RB3LYP) = -188.580939429 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1407035. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.64D+00 1.31D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.76D-02 6.59D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.02D-09 3.71D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 1.74D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.29D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 12.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11960 Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02987 0.02987 0.08430 0.36576 0.47262 Alpha virt. eigenvalues -- 0.47262 0.58430 0.73519 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03760 1.04164 1.04164 1.37739 Alpha virt. eigenvalues -- 1.39391 1.39391 1.40634 1.40634 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83352 2.02755 2.02755 2.12094 Alpha virt. eigenvalues -- 2.12094 2.72050 2.91514 2.95388 2.95388 Alpha virt. eigenvalues -- 3.04919 3.74160 4.38878 4.44992 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11960 1 1 C 1S -0.00014 0.00000 0.99281 -0.15672 0.00000 2 2S 0.00016 0.00000 0.04954 0.30204 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 0.33636 6 3S -0.00536 0.00000 -0.00075 0.03946 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 -0.01926 10 4XX -0.00005 0.00000 -0.01043 -0.02960 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02960 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 0.29113 0.32542 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 -0.12568 -0.13005 21 3S 0.00965 0.01429 -0.00324 0.26539 0.26987 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 -0.05384 -0.02207 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 0.29113 -0.32542 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 0.12568 -0.13005 36 3S 0.00965 -0.01429 -0.00324 0.26539 -0.26987 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 0.05384 -0.02207 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 -- -0.56235 -0.51655 -0.51274 -0.51274 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31502 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40158 0.00000 4 2PY 0.00000 0.00000 0.40158 0.00000 0.00000 5 2PZ 0.00000 -0.35124 0.00000 0.00000 0.00000 6 3S -0.19001 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15838 0.00000 8 3PY 0.00000 0.00000 0.15838 0.00000 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 0.02325 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 0.05770 16 2 O 1S -0.09488 -0.07147 0.00000 0.00000 0.00000 17 2S 0.21186 0.15654 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35186 0.00000 19 2PY 0.00000 0.00000 0.35186 0.00000 0.47252 20 2PZ 0.33045 0.39347 0.00000 0.00000 0.00000 21 3S 0.34267 0.29209 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19267 0.00000 23 3PY 0.00000 0.00000 0.19267 0.00000 0.32790 24 3PZ 0.17279 0.18228 0.00000 0.00000 0.00000 25 4XX 0.00266 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00266 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 0.00000 -0.02883 0.00000 30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 31 3 O 1S -0.09488 0.07147 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15654 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35186 0.00000 34 2PY 0.00000 0.00000 0.35186 0.00000 -0.47252 35 2PZ -0.33045 0.39347 0.00000 0.00000 0.00000 36 3S 0.34267 -0.29209 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.19267 0.00000 38 3PY 0.00000 0.00000 0.19267 0.00000 -0.32790 39 3PZ -0.17279 0.18228 0.00000 0.00000 0.00000 40 4XX 0.00266 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00266 -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 0.00000 0.02883 0.00000 45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02987 0.02987 0.08430 0.36576 1 1 C 1S 0.00000 0.00000 0.00000 -0.09958 0.00000 2 2S 0.00000 0.00000 0.00000 0.06390 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 2.23018 0.00000 7 3PX 0.00000 0.59530 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59530 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14226 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 -0.04078 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05770 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 0.07598 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17468 -0.02542 18 2PX 0.47252 -0.37640 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.37640 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29827 -0.09504 21 3S 0.00000 0.00000 0.00000 -0.86782 -3.00061 22 3PX 0.32790 -0.39255 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.39255 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55864 0.87541 25 4XX 0.00000 0.00000 0.00000 0.02165 0.08160 26 4YY 0.00000 0.00000 0.00000 0.02165 0.08160 27 4ZZ 0.00000 0.00000 0.00000 -0.03123 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 0.07598 -0.10254 32 2S 0.00000 0.00000 0.00000 -0.17468 0.02542 33 2PX -0.47252 -0.37640 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.37640 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29827 -0.09504 36 3S 0.00000 0.00000 0.00000 -0.86782 3.00061 37 3PX -0.32790 -0.39255 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.39255 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55864 0.87541 40 4XX 0.00000 0.00000 0.00000 0.02165 -0.08160 41 4YY 0.00000 0.00000 0.00000 0.02165 -0.08160 42 4ZZ 0.00000 0.00000 0.00000 -0.03123 -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 -- 0.47262 0.47262 0.58430 0.73519 0.78154 1 1 C 1S 0.00000 0.00000 0.12872 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11294 0.00000 1.07511 3 2PX 0.00000 -0.92565 0.00000 0.00000 0.00000 4 2PY -0.92565 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09247 0.00000 6 3S 0.00000 0.00000 2.06606 0.00000 0.01663 7 3PX 0.00000 1.31071 0.00000 0.00000 0.00000 8 3PY 1.31071 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.19850 0.00000 10 4XX 0.00000 0.00000 -0.14981 0.00000 -0.01379 11 4YY 0.00000 0.00000 -0.14981 0.00000 -0.01379 12 4ZZ 0.00000 0.00000 0.30312 0.00000 0.34401 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 0.00000 -0.01045 0.04526 0.01437 17 2S 0.00000 0.00000 0.01187 -0.24994 -0.37802 18 2PX 0.00000 -0.11839 0.00000 0.00000 0.00000 19 2PY -0.11839 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.37850 -0.01066 -0.32754 21 3S 0.00000 0.00000 -0.53647 -0.12027 0.25538 22 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 23 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.44904 0.86148 1.00496 25 4XX 0.00000 0.00000 0.04122 -0.09617 -0.12785 26 4YY 0.00000 0.00000 0.04122 -0.09617 -0.12785 27 4ZZ 0.00000 0.00000 -0.22599 0.05892 -0.19831 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.06165 0.00000 0.00000 0.00000 30 4YZ 0.06165 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 -0.01045 -0.04526 0.01437 32 2S 0.00000 0.00000 0.01187 0.24994 -0.37802 33 2PX 0.00000 -0.11839 0.00000 0.00000 0.00000 34 2PY -0.11839 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.37850 -0.01066 0.32754 36 3S 0.00000 0.00000 -0.53647 0.12027 0.25538 37 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 38 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.44904 0.86148 -1.00496 40 4XX 0.00000 0.00000 0.04122 0.09617 -0.12785 41 4YY 0.00000 0.00000 0.04122 0.09617 -0.12785 42 4ZZ 0.00000 0.00000 -0.22599 -0.05892 -0.19831 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.06165 0.00000 0.00000 0.00000 45 4YZ -0.06165 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.87419 0.87419 1.03760 1.04164 1.04164 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.18129 4 2PY 0.00000 0.00000 0.00000 0.18129 0.00000 5 2PZ 0.00000 0.00000 -0.55393 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.05013 8 3PY 0.00000 0.00000 0.00000 -1.05013 0.00000 9 3PZ 0.00000 0.00000 -0.95256 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.13250 0.00000 0.00000 0.00000 15 4YZ -0.13250 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05030 0.00000 0.00000 17 2S 0.00000 0.00000 0.01915 0.00000 0.00000 18 2PX 0.00000 -0.64831 0.00000 0.00000 -0.64334 19 2PY -0.64831 0.00000 0.00000 -0.64334 0.00000 20 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 21 3S 0.00000 0.00000 1.01687 0.00000 0.00000 22 3PX 0.00000 0.81148 0.00000 0.00000 1.11576 23 3PY 0.81148 0.00000 0.00000 1.11576 0.00000 24 3PZ 0.00000 0.00000 0.40457 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.04203 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.04203 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.16271 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00753 0.00000 0.00000 0.07429 30 4YZ 0.00753 0.00000 0.00000 0.07429 0.00000 31 3 O 1S 0.00000 0.00000 0.05030 0.00000 0.00000 32 2S 0.00000 0.00000 -0.01915 0.00000 0.00000 33 2PX 0.00000 0.64831 0.00000 0.00000 -0.64334 34 2PY 0.64831 0.00000 0.00000 -0.64334 0.00000 35 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 36 3S 0.00000 0.00000 -1.01687 0.00000 0.00000 37 3PX 0.00000 -0.81148 0.00000 0.00000 1.11576 38 3PY -0.81148 0.00000 0.00000 1.11576 0.00000 39 3PZ 0.00000 0.00000 0.40457 0.00000 0.00000 40 4XX 0.00000 0.00000 0.04203 0.00000 0.00000 41 4YY 0.00000 0.00000 0.04203 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.16271 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00753 0.00000 0.00000 -0.07429 45 4YZ 0.00753 0.00000 0.00000 -0.07429 0.00000 26 27 28 29 30 (SGG)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V Eigenvalues -- 1.37739 1.39391 1.39391 1.40634 1.40634 1 1 C 1S 0.05070 0.00000 0.00000 0.00000 0.00000 2 2S 0.39519 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 6 3S 3.74131 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 10 4XX -0.15671 0.00000 0.63519 0.00000 0.00000 11 4YY -0.15671 0.00000 -0.63519 0.00000 0.00000 12 4ZZ 0.30769 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.73345 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.53554 15 4YZ 0.00000 0.00000 0.00000 0.53554 0.00000 16 2 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 17 2S 1.15698 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.16921 19 2PY 0.00000 0.00000 0.00000 -0.16921 0.00000 20 2PZ -0.06851 0.00000 0.00000 0.00000 0.00000 21 3S -3.54025 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.04314 23 3PY 0.00000 0.00000 0.00000 -0.04314 0.00000 24 3PZ 1.36551 0.00000 0.00000 0.00000 0.00000 25 4XX 0.21084 0.00000 0.33573 0.00000 0.00000 26 4YY 0.21084 0.00000 -0.33573 0.00000 0.00000 27 4ZZ 0.39407 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.38766 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.42461 30 4YZ 0.00000 0.00000 0.00000 -0.42461 0.00000 31 3 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 32 2S 1.15698 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.16921 34 2PY 0.00000 0.00000 0.00000 0.16921 0.00000 35 2PZ 0.06851 0.00000 0.00000 0.00000 0.00000 36 3S -3.54025 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.04314 38 3PY 0.00000 0.00000 0.00000 0.04314 0.00000 39 3PZ -1.36551 0.00000 0.00000 0.00000 0.00000 40 4XX 0.21084 0.00000 0.33573 0.00000 0.00000 41 4YY 0.21084 0.00000 -0.33573 0.00000 0.00000 42 4ZZ 0.39407 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.38766 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.42461 45 4YZ 0.00000 0.00000 0.00000 -0.42461 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.72628 1.72628 1.83352 2.02755 2.02755 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.13822 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 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 0.00000 -5.29399 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.61480 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.61480 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70991 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 0.00000 -0.07508 0.00000 0.00000 17 2S 0.00000 0.00000 -1.62883 0.00000 0.00000 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 0.00000 0.00000 0.11557 0.00000 0.00000 21 3S 0.00000 0.00000 6.04768 0.00000 0.00000 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 0.00000 0.00000 -1.40145 0.00000 0.00000 25 4XX 0.61250 0.00000 -0.16783 -0.52712 0.00000 26 4YY -0.61250 0.00000 -0.16783 0.52712 0.00000 27 4ZZ 0.00000 0.00000 -0.49346 0.00000 0.00000 28 4XY 0.00000 0.70725 0.00000 0.00000 -0.60866 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 0.00000 0.00000 0.07508 0.00000 0.00000 32 2S 0.00000 0.00000 1.62883 0.00000 0.00000 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 0.00000 0.00000 0.11557 0.00000 0.00000 36 3S 0.00000 0.00000 -6.04768 0.00000 0.00000 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 0.00000 0.00000 -1.40145 0.00000 0.00000 40 4XX -0.61250 0.00000 0.16783 -0.52712 0.00000 41 4YY 0.61250 0.00000 0.16783 0.52712 0.00000 42 4ZZ 0.00000 0.00000 0.49346 0.00000 0.00000 43 4XY 0.00000 -0.70725 0.00000 0.00000 -0.60866 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 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 2.12094 2.12094 2.72050 2.91514 2.95388 1 1 C 1S 0.00000 0.00000 -0.25531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.86946 0.00000 0.00000 3 2PX 0.00000 0.49385 0.00000 0.00000 0.00000 4 2PY 0.49385 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -1.80245 0.00000 6 3S 0.00000 0.00000 -1.15170 0.00000 0.00000 7 3PX 0.00000 0.42161 0.00000 0.00000 0.00000 8 3PY 0.42161 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.75825 0.00000 10 4XX 0.00000 0.00000 -0.61728 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.61728 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.01588 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 1.31892 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00898 -0.03729 0.00000 17 2S 0.00000 0.00000 -0.86413 -0.65762 0.00000 18 2PX 0.00000 0.13913 0.00000 0.00000 -0.13702 19 2PY 0.13913 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24967 -0.13533 0.00000 21 3S 0.00000 0.00000 1.61114 2.74979 0.00000 22 3PX 0.00000 -0.43481 0.00000 0.00000 -0.30844 23 3PY -0.43481 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.18889 -1.32460 0.00000 25 4XX 0.00000 0.00000 -0.29197 -0.48346 0.00000 26 4YY 0.00000 0.00000 -0.29197 -0.48346 0.00000 27 4ZZ 0.00000 0.00000 0.76034 0.97679 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.79180 0.00000 0.00000 0.82866 30 4YZ 0.79180 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00898 0.03729 0.00000 32 2S 0.00000 0.00000 -0.86413 0.65762 0.00000 33 2PX 0.00000 0.13913 0.00000 0.00000 0.13702 34 2PY 0.13913 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.24967 -0.13533 0.00000 36 3S 0.00000 0.00000 1.61114 -2.74979 0.00000 37 3PX 0.00000 -0.43481 0.00000 0.00000 0.30844 38 3PY -0.43481 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 1.18889 -1.32460 0.00000 40 4XX 0.00000 0.00000 -0.29197 0.48346 0.00000 41 4YY 0.00000 0.00000 -0.29197 0.48346 0.00000 42 4ZZ 0.00000 0.00000 0.76034 -0.97679 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.79180 0.00000 0.00000 0.82866 45 4YZ -0.79180 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (PIG)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V Eigenvalues -- 2.95388 3.04919 3.74160 4.38878 4.44992 1 1 C 1S 0.00000 -0.06069 -0.02259 0.49988 0.00000 2 2S 0.00000 2.73133 -1.05515 -1.95002 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 0.00000 0.00000 0.00000 -0.08628 6 3S 0.00000 1.52640 -3.10042 0.97204 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 0.00000 0.00000 0.00000 -5.54650 10 4XX 0.00000 -1.15776 0.20028 1.28384 0.00000 11 4YY 0.00000 -1.15776 0.20028 1.28384 0.00000 12 4ZZ 0.00000 1.07897 0.48984 3.22115 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 1.31892 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.02672 -0.37997 0.05923 -0.48686 17 2S 0.00000 0.00216 -0.36210 -0.19915 -0.90097 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.13702 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.61102 0.27390 0.63006 0.20860 21 3S 0.00000 -1.02144 4.36325 -1.51032 8.34864 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.30844 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.87244 -1.19385 1.00136 -1.67040 25 4XX 0.00000 0.18461 -1.37312 0.34155 -1.60141 26 4YY 0.00000 0.18461 -1.37312 0.34155 -1.60141 27 4ZZ 0.00000 -1.15728 -0.94320 -0.57802 -1.44120 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 0.82866 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.02672 -0.37997 0.05923 0.48686 32 2S 0.00000 0.00216 -0.36210 -0.19915 0.90097 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.13702 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.61102 -0.27390 -0.63006 0.20860 36 3S 0.00000 -1.02144 4.36325 -1.51032 -8.34864 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.30844 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.87244 1.19385 -1.00136 -1.67040 40 4XX 0.00000 0.18461 -1.37312 0.34155 1.60141 41 4YY 0.00000 0.18461 -1.37312 0.34155 1.60141 42 4ZZ 0.00000 -1.15728 -0.94320 -0.57802 1.44120 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 0.82866 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05706 2 2S -0.08153 0.38583 3 2PX 0.00000 0.00000 0.32253 4 2PY 0.00000 0.00000 0.00000 0.32253 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47302 6 3S -0.06527 0.14347 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12721 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12721 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01281 10 4XX -0.00816 -0.02654 0.00000 0.00000 0.00000 11 4YY -0.00816 -0.02654 0.00000 0.00000 0.00000 12 4ZZ -0.01587 0.00320 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 0.01582 -0.02144 0.00000 0.00000 -0.04882 17 2S -0.03374 0.04240 0.00000 0.00000 0.10895 18 2PX 0.00000 0.00000 0.28259 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28259 0.00000 20 2PZ 0.12972 -0.28407 0.00000 0.00000 -0.36389 21 3S 0.00309 -0.05590 0.00000 0.00000 -0.02364 22 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 24 3PZ 0.06947 -0.14110 0.00000 0.00000 -0.14289 25 4XX 0.00381 -0.00629 0.00000 0.00000 -0.00514 26 4YY 0.00381 -0.00629 0.00000 0.00000 -0.00514 27 4ZZ -0.01463 0.02817 0.00000 0.00000 0.02189 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02315 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02315 0.00000 31 3 O 1S 0.01582 -0.02144 0.00000 0.00000 0.04882 32 2S -0.03374 0.04240 0.00000 0.00000 -0.10895 33 2PX 0.00000 0.00000 0.28259 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.28259 0.00000 35 2PZ -0.12972 0.28407 0.00000 0.00000 -0.36389 36 3S 0.00309 -0.05590 0.00000 0.00000 0.02364 37 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 39 3PZ -0.06947 0.14110 0.00000 0.00000 -0.14289 40 4XX 0.00381 -0.00629 0.00000 0.00000 0.00514 41 4YY 0.00381 -0.00629 0.00000 0.00000 0.00514 42 4ZZ -0.01463 0.02817 0.00000 0.00000 -0.02189 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02315 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02315 0.00000 6 7 8 9 10 6 3S 0.07538 7 3PX 0.00000 0.05017 8 3PY 0.00000 0.00000 0.05017 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00692 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00692 0.00000 0.00000 0.00000 0.00226 12 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00112 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 0.01789 0.00000 0.00000 -0.00455 0.00562 17 2S -0.05773 0.00000 0.00000 -0.01286 -0.01212 18 2PX 0.00000 0.11146 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11146 0.00000 0.00000 20 2PZ -0.13548 0.00000 0.00000 0.00486 0.01542 21 3S -0.10937 0.00000 0.00000 -0.01073 -0.00736 22 3PX 0.00000 0.06103 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06103 0.00000 0.00000 24 3PZ -0.06990 0.00000 0.00000 0.00080 0.00731 25 4XX -0.00156 0.00000 0.00000 0.00029 0.00051 26 4YY -0.00156 0.00000 0.00000 0.00029 0.00051 27 4ZZ 0.01370 0.00000 0.00000 -0.00018 -0.00149 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00913 0.00000 0.00000 31 3 O 1S 0.01789 0.00000 0.00000 0.00455 0.00562 32 2S -0.05773 0.00000 0.00000 0.01286 -0.01212 33 2PX 0.00000 0.11146 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.11146 0.00000 0.00000 35 2PZ 0.13548 0.00000 0.00000 0.00486 -0.01542 36 3S -0.10937 0.00000 0.00000 0.01073 -0.00736 37 3PX 0.00000 0.06103 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.06103 0.00000 0.00000 39 3PZ 0.06990 0.00000 0.00000 0.00080 -0.00731 40 4XX -0.00156 0.00000 0.00000 -0.00029 0.00051 41 4YY -0.00156 0.00000 0.00000 -0.00029 0.00051 42 4ZZ 0.01370 0.00000 0.00000 0.00018 -0.00149 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00913 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00913 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00112 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 17 2S -0.01212 0.02754 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.05453 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.05453 20 2PZ 0.01542 0.00769 0.00000 0.00000 0.00000 21 3S -0.00736 0.03215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.03784 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.03784 24 3PZ 0.00731 0.00472 0.00000 0.00000 0.00000 25 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 26 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 27 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 31 3 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 32 2S -0.01212 0.02754 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.05453 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05453 35 2PZ -0.01542 -0.00769 0.00000 0.00000 0.00000 36 3S -0.00736 0.03215 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.03784 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03784 39 3PZ -0.00731 -0.00472 0.00000 0.00000 0.00000 40 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 41 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00079 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 -0.00258 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.18611 0.52138 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ -0.05034 0.10530 0.00000 0.00000 0.59346 21 3S -0.22398 0.56767 0.00000 0.00000 0.31937 22 3PX 0.00000 0.00000 0.44546 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.44546 0.00000 24 3PZ -0.04308 0.08444 0.00000 0.00000 0.27693 25 4XX -0.01397 -0.00655 0.00000 0.00000 0.00685 26 4YY -0.01397 -0.00655 0.00000 0.00000 0.00685 27 4ZZ -0.00989 -0.01053 0.00000 0.00000 -0.04605 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04141 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04141 0.00000 31 3 O 1S 0.00156 0.00087 0.00000 0.00000 -0.01195 32 2S 0.00087 -0.00144 0.00000 0.00000 0.02826 33 2PX 0.00000 0.00000 -0.19894 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.19894 0.00000 35 2PZ 0.01195 -0.02826 0.00000 0.00000 0.09347 36 3S -0.02203 0.03249 0.00000 0.00000 0.00009 37 3PX 0.00000 0.00000 -0.17430 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.17430 0.00000 39 3PZ -0.00107 0.00085 0.00000 0.00000 0.02144 40 4XX 0.00089 -0.00057 0.00000 0.00000 0.00058 41 4YY 0.00089 -0.00057 0.00000 0.00000 0.00058 42 4ZZ 0.00405 -0.00431 0.00000 0.00000 -0.00414 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00084 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 21 22 23 24 25 21 3S 0.69261 22 3PX 0.00000 0.28928 23 3PY 0.00000 0.00000 0.28928 24 3PZ 0.18431 0.00000 0.00000 0.13297 25 4XX -0.00413 0.00000 0.00000 0.00284 0.00034 26 4YY -0.00413 0.00000 0.00000 0.00284 0.00034 27 4ZZ -0.02716 0.00000 0.00000 -0.02198 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02577 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02577 0.00000 0.00000 31 3 O 1S -0.02203 0.00000 0.00000 0.00107 0.00089 32 2S 0.03249 0.00000 0.00000 -0.00085 -0.00057 33 2PX 0.00000 -0.17430 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.17430 0.00000 0.00000 35 2PZ -0.00009 0.00000 0.00000 0.02144 -0.00058 36 3S 0.05921 0.00000 0.00000 -0.00473 -0.00061 37 3PX 0.00000 -0.14080 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.14080 0.00000 0.00000 39 3PZ 0.00473 0.00000 0.00000 0.00189 -0.00071 40 4XX -0.00061 0.00000 0.00000 0.00071 0.00006 41 4YY -0.00061 0.00000 0.00000 0.00071 0.00006 42 4ZZ -0.00626 0.00000 0.00000 -0.00370 -0.00020 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00355 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00042 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00089 0.00405 0.00000 0.00000 0.00000 32 2S -0.00057 -0.00431 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00084 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00084 35 2PZ -0.00058 0.00414 0.00000 0.00000 0.00000 36 3S -0.00061 -0.00626 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00355 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00355 39 3PZ -0.00071 0.00370 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00020 0.00000 0.00000 0.00000 41 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 42 4ZZ -0.00020 0.00121 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 -0.00066 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00066 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.18611 0.52138 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.05034 -0.10530 0.00000 0.00000 0.59346 36 3S -0.22398 0.56767 0.00000 0.00000 -0.31937 37 3PX 0.00000 0.00000 0.44546 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.44546 0.00000 39 3PZ 0.04308 -0.08444 0.00000 0.00000 0.27693 40 4XX -0.01397 -0.00655 0.00000 0.00000 -0.00685 41 4YY -0.01397 -0.00655 0.00000 0.00000 -0.00685 42 4ZZ -0.00989 -0.01053 0.00000 0.00000 0.04605 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04141 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.04141 0.00000 36 37 38 39 40 36 3S 0.69261 37 3PX 0.00000 0.28928 38 3PY 0.00000 0.00000 0.28928 39 3PZ -0.18431 0.00000 0.00000 0.13297 40 4XX -0.00413 0.00000 0.00000 -0.00284 0.00034 41 4YY -0.00413 0.00000 0.00000 -0.00284 0.00034 42 4ZZ -0.02716 0.00000 0.00000 0.02198 -0.00042 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.02577 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02577 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00042 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05706 2 2S -0.01786 0.38583 3 2PX 0.00000 0.00000 0.32253 4 2PY 0.00000 0.00000 0.00000 0.32253 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47302 6 3S -0.01203 0.11653 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07248 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00730 10 4XX -0.00065 -0.01885 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.01885 0.00000 0.00000 0.00000 12 4ZZ -0.00126 0.00227 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 -0.00054 0.00000 0.00000 -0.00250 17 2S -0.00037 0.00825 0.00000 0.00000 0.03291 18 2PX 0.00000 0.00000 0.02930 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02930 0.00000 20 2PZ -0.00330 0.06330 0.00000 0.00000 0.10688 21 3S 0.00023 -0.02227 0.00000 0.00000 -0.00821 22 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 24 3PZ -0.01102 0.08374 0.00000 0.00000 0.03588 25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 27 4ZZ -0.00172 0.01241 0.00000 0.00000 0.01015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 31 3 O 1S 0.00000 -0.00054 0.00000 0.00000 -0.00250 32 2S -0.00037 0.00825 0.00000 0.00000 0.03291 33 2PX 0.00000 0.00000 0.02930 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.02930 0.00000 35 2PZ -0.00330 0.06330 0.00000 0.00000 0.10688 36 3S 0.00023 -0.02227 0.00000 0.00000 -0.00821 37 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 39 3PZ -0.01102 0.08374 0.00000 0.00000 0.03588 40 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 41 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 42 4ZZ -0.00172 0.01241 0.00000 0.00000 0.01015 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 6 7 8 9 10 6 3S 0.07538 7 3PX 0.00000 0.05017 8 3PY 0.00000 0.00000 0.05017 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00436 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00436 0.00000 0.00000 0.00000 0.00075 12 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00037 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 0.00096 0.00000 0.00000 -0.00043 0.00001 17 2S -0.01755 0.00000 0.00000 -0.00603 -0.00077 18 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 20 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 21 3S -0.06323 0.00000 0.00000 -0.00693 -0.00192 22 3PX 0.00000 0.03433 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.03433 0.00000 0.00000 24 3PZ 0.03568 0.00000 0.00000 -0.00001 -0.00327 25 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 26 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 27 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 31 3 O 1S 0.00096 0.00000 0.00000 -0.00043 0.00001 32 2S -0.01755 0.00000 0.00000 -0.00603 -0.00077 33 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 35 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 36 3S -0.06323 0.00000 0.00000 -0.00693 -0.00192 37 3PX 0.00000 0.03433 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.03433 0.00000 0.00000 39 3PZ 0.03568 0.00000 0.00000 -0.00001 -0.00327 40 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 41 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 42 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00037 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00077 0.01068 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 20 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 21 3S -0.00192 0.01397 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 24 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00039 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 0.00106 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 31 3 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 32 2S -0.00077 0.01068 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 35 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 36 3S -0.00192 0.01397 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 39 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 40 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 41 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00035 -0.00039 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 0.00106 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.04349 0.52138 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59346 21 3S -0.03747 0.43349 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22341 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22341 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13888 25 4XX -0.00047 -0.00359 0.00000 0.00000 0.00000 26 4YY -0.00047 -0.00359 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.00576 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 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005 36 3S -0.00002 0.00040 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00127 0.00000 39 3PZ 0.00000 0.00004 0.00000 0.00000 -0.00116 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00002 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 21 22 23 24 25 21 3S 0.69261 22 3PX 0.00000 0.28928 23 3PY 0.00000 0.00000 0.28928 24 3PZ 0.00000 0.00000 0.00000 0.13297 25 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 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 -0.00002 0.00000 0.00000 0.00000 0.00000 32 2S 0.00040 0.00000 0.00000 0.00004 0.00000 33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 36 3S 0.00424 0.00000 0.00000 0.00078 -0.00001 37 3PX 0.00000 -0.01008 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.01008 0.00000 0.00000 39 3PZ 0.00078 0.00000 0.00000 -0.00058 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00014 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00002 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 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 0.52138 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 0.59346 36 3S -0.03747 0.43349 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 0.13888 40 4XX -0.00047 -0.00359 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00359 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 0.69261 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 0.73500 3 2PX 0.56023 4 2PY 0.56023 5 2PZ 0.81162 6 3S 0.12858 7 3PX 0.23116 8 3PY 0.23116 9 3PZ -0.03351 10 4XX -0.03620 11 4YY -0.03620 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05066 15 4YZ 0.05066 16 2 O 1S 1.99248 17 2S 0.92524 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91232 21 3S 0.97868 22 3PX 0.59229 23 3PY 0.59229 24 3PZ 0.40702 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 0.92524 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91232 36 3S 0.97868 37 3PX 0.59229 38 3PY 0.59229 39 3PZ 0.40702 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 4.105651 0.587428 0.587428 2 O 0.587428 7.793968 -0.021649 3 O 0.587428 -0.021649 7.793968 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 APT charges: 1 1 C 1.086257 2 O -0.543129 3 O -0.543129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.086257 2 O -0.543129 3 O -0.543129 Electronic spatial extent (au): = 113.6630 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= -14.4512 YY= -14.4512 ZZ= -18.9146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4878 YY= 1.4878 ZZ= -2.9756 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= -10.3569 YYYY= -10.3569 ZZZZ= -100.5049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0732 YYZZ= -18.0732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793091462220D+01 E-N=-5.588833808107D+02 KE= 1.869154683691D+02 Symmetry AG KE= 1.008891309840D+02 Symmetry B1G KE= 1.111677052390D-33 Symmetry B2G KE= 4.896486388012D+00 Symmetry B3G KE= 4.896486388013D+00 Symmetry AU KE= 1.942701983371D-34 Symmetry B1U KE= 6.901013044844D+01 Symmetry B2U KE= 3.611617080358D+00 Symmetry B3U KE= 3.611617080358D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236608 29.029983 2 (SGU)--O -19.236600 29.022749 3 (SGG)--O -10.385324 15.880563 4 (SGG)--O -1.160946 2.769086 5 (SGU)--O -1.119605 2.869051 6 (SGG)--O -0.562349 2.764934 7 (SGU)--O -0.516547 2.613265 8 (PIU)--O -0.512743 1.805809 9 (PIU)--O -0.512743 1.805809 10 (PIG)--O -0.369966 2.448243 11 (PIG)--O -0.369966 2.448243 12 (PIU)--V 0.029865 2.456071 13 (PIU)--V 0.029865 2.456071 14 (SGG)--V 0.084297 2.149370 15 (SGU)--V 0.365756 1.362835 16 (PIU)--V 0.472616 1.795221 17 (PIU)--V 0.472616 1.795221 18 (SGG)--V 0.584298 3.149115 19 (SGU)--V 0.735187 2.773704 20 (SGG)--V 0.781540 2.084719 21 (PIG)--V 0.874191 3.317847 22 (PIG)--V 0.874191 3.317847 23 (SGU)--V 1.037601 4.934126 24 (PIU)--V 1.041638 3.356074 25 (PIU)--V 1.041638 3.356074 26 (SGG)--V 1.377388 2.382928 27 (DLTG)--V 1.393909 2.547156 28 (DLTG)--V 1.393909 2.547156 29 (PIG)--V 1.406344 2.842798 30 (PIG)--V 1.406344 2.842798 31 (DLTU)--V 1.726283 2.802533 32 (DLTU)--V 1.726283 2.802533 33 (SGU)--V 1.833523 3.297786 34 (DLTG)--V 2.027547 3.181211 35 (DLTG)--V 2.027547 3.181211 36 (PIU)--V 2.120945 3.544593 37 (PIU)--V 2.120945 3.544593 38 (SGG)--V 2.720501 5.052597 39 (SGU)--V 2.915138 5.333301 40 (PIG)--V 2.953878 4.366093 41 (PIG)--V 2.953878 4.366093 42 (SGG)--V 3.049189 6.408164 43 (SGG)--V 3.741597 10.026172 44 (SGG)--V 4.388776 10.733363 45 (SGU)--V 4.449922 12.284313 Total kinetic energy from orbitals= 1.869154683691D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.078 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.791 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: FWittmann_CO2_Optimisation_1 Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27238 2 C 1 S Val( 2S) 0.67919 -0.15675 3 C 1 S Ryd( 4S) 0.00115 2.82253 4 C 1 S Ryd( 3S) 0.00003 1.43830 5 C 1 px Val( 2p) 0.76489 -0.15358 6 C 1 px Ryd( 3p) 0.00062 0.47313 7 C 1 py Val( 2p) 0.76489 -0.15358 8 C 1 py Ryd( 3p) 0.00062 0.47313 9 C 1 pz Val( 2p) 0.73446 0.14631 10 C 1 pz Ryd( 3p) 0.02564 0.51063 11 C 1 dxy Ryd( 3d) 0.00000 1.70040 12 C 1 dxz Ryd( 3d) 0.00325 2.71384 13 C 1 dyz Ryd( 3d) 0.00325 2.71384 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70040 15 C 1 dz2 Ryd( 3d) 0.00064 3.54829 16 O 2 S Cor( 1S) 1.99980 -18.98003 17 O 2 S Val( 2S) 1.72948 -0.96302 18 O 2 S Ryd( 3S) 0.00136 1.86565 19 O 2 S Ryd( 4S) 0.00005 3.70264 20 O 2 px Val( 2p) 1.60815 -0.32723 21 O 2 px Ryd( 3p) 0.00107 0.97108 22 O 2 py Val( 2p) 1.60815 -0.32723 23 O 2 py Ryd( 3p) 0.00107 0.97108 24 O 2 pz Val( 2p) 1.54100 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72367 27 O 2 dxz Ryd( 3d) 0.00640 1.84783 28 O 2 dyz Ryd( 3d) 0.00640 1.84783 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72367 30 O 2 dz2 Ryd( 3d) 0.00659 2.53582 31 O 3 S Cor( 1S) 1.99980 -18.98003 32 O 3 S Val( 2S) 1.72948 -0.96302 33 O 3 S Ryd( 3S) 0.00136 1.86565 34 O 3 S Ryd( 4S) 0.00005 3.70264 35 O 3 px Val( 2p) 1.60815 -0.32723 36 O 3 px Ryd( 3p) 0.00107 0.97108 37 O 3 py Val( 2p) 1.60815 -0.32723 38 O 3 py Ryd( 3p) 0.00107 0.97108 39 O 3 pz Val( 2p) 1.54100 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72367 42 O 3 dxz Ryd( 3d) 0.00640 1.84783 43 O 3 dyz Ryd( 3d) 0.00640 1.84783 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72367 45 O 3 dz2 Ryd( 3d) 0.00659 2.53582 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02154 1.99981 2.94344 0.03521 4.97846 O 2 -0.51077 1.99980 6.48678 0.02420 8.51077 O 3 -0.51077 1.99980 6.48678 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91699 0.08360 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91699 ( 99.4812% of 16) Natural Minimal Basis 21.91640 ( 99.6200% of 22) Natural Rydberg Basis 0.08360 ( 0.3800% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 2(2) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 3(1) 1.80 21.16697 0.83303 3 4 0 4 2 2 0.89 4(2) 1.80 21.16697 0.83303 3 4 0 4 2 2 0.89 5(1) 1.70 21.16697 0.83303 3 4 0 4 2 2 0.89 6(2) 1.70 21.16697 0.83303 3 4 0 4 2 2 0.89 7(1) 1.60 20.39820 1.60180 3 2 0 6 0 2 0.89 8(2) 1.60 20.39820 1.60180 3 2 0 6 0 2 0.89 9(1) 1.50 20.39820 1.60180 3 2 0 6 0 2 0.89 10(2) 1.50 20.39820 1.60180 3 2 0 6 0 2 0.89 11(1) 1.90 21.16697 0.83303 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16757 ( 94.797% of 16) ================== ============================ Total Lewis 21.16697 ( 96.214% of 22) ----------------------------------------------------- Valence non-Lewis 0.79050 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83303 ( 3.786% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 3. (1.99891) BD ( 3) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 4. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 5. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.97174) LP ( 1) O 3 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 10. (1.61452) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 11. (1.61452) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 12. (0.02328) 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 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.03%)p 0.00( 0.00%)d 0.39( 27.97%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.18%)p 0.00( 0.00%)d 0.92( 47.82%) 22. (0.00121) RY*( 1) O 2 s( 41.17%)p 1.39( 57.04%)d 0.04( 1.79%) 0.0000 0.0124 0.6350 -0.0914 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7551 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.37( 9.71%)d11.77( 83.21%) 26. (0.00003) RY*( 5) O 2 s( 93.32%)p 0.07( 6.23%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.46%)p 0.47( 27.46%)d 0.24( 14.08%) 32. (0.00121) RY*( 1) O 3 s( 41.17%)p 1.39( 57.04%)d 0.04( 1.79%) 0.0000 0.0124 0.6350 -0.0914 0.0000 0.0000 0.0000 0.0000 0.0139 0.7551 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.37( 9.71%)d11.77( 83.21%) 36. (0.00003) RY*( 5) O 3 s( 93.32%)p 0.07( 6.23%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.46%)p 0.47( 27.46%)d 0.24( 14.08%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.37907) BD*( 2) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 44. (0.37907) BD*( 3) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 45. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0581 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.23%)p 1.75( 63.34%)d 0.01( 0.43%) 0.0000 0.6015 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.98 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.98 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.68 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.68 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17465 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45740 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45740 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17465 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27249 6. CR ( 1) O 2 1.99980 -18.98161 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98161 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78808 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78808 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61452 -0.32949 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61452 -0.32949 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49485 13. RY*( 2) C 1 0.00525 2.70632 14. RY*( 3) C 1 0.00525 2.70632 15. RY*( 4) C 1 0.00154 3.42190 16. RY*( 5) C 1 0.00004 2.16112 17. RY*( 6) C 1 0.00000 1.70040 18. RY*( 7) C 1 0.00000 0.47749 19. RY*( 8) C 1 0.00000 0.47749 20. RY*( 9) C 1 0.00000 1.70040 21. RY*( 10) C 1 0.00000 2.21290 22. RY*( 1) O 2 0.00121 2.05989 23. RY*( 2) O 2 0.00116 1.04133 24. RY*( 3) O 2 0.00116 1.04133 25. RY*( 4) O 2 0.00009 2.34004 26. RY*( 5) O 2 0.00003 3.29491 27. RY*( 6) O 2 0.00000 1.72367 28. RY*( 7) O 2 0.00000 1.77960 29. RY*( 8) O 2 0.00000 1.77960 30. RY*( 9) O 2 0.00000 1.72367 31. RY*( 10) O 2 0.00000 1.52124 32. RY*( 1) O 3 0.00121 2.05989 33. RY*( 2) O 3 0.00109 1.04158 34. RY*( 3) O 3 0.00109 1.04158 35. RY*( 4) O 3 0.00009 2.34004 36. RY*( 5) O 3 0.00003 3.29491 37. RY*( 6) O 3 0.00000 1.72367 38. RY*( 7) O 3 0.00000 1.77960 39. RY*( 8) O 3 0.00000 1.77960 40. RY*( 9) O 3 0.00000 1.72367 41. RY*( 10) O 3 0.00000 1.52124 42. BD*( 1) C 1 - O 2 0.01618 0.64248 43. BD*( 2) C 1 - O 2 0.37907 -0.02226 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37907 -0.02226 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01618 0.64248 ------------------------------- Total Lewis 21.16697 ( 96.2135%) Valence non-Lewis 0.79050 ( 3.5932%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0005 0.0012 10.7624 10.7624 640.2423 Low frequencies --- 640.2423 1371.6704 2435.6006 Diagonal vibrational polarizability: 2.0162440 2.0162440 2.4755395 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU SGG Frequencies -- 640.2423 640.2423 1371.6704 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1100 3.1100 17.7309 IR Inten -- 30.7113 30.7113 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.88 0.00 0.88 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 0.71 3 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2435.6006 Red. masses -- 12.8774 Frc consts -- 45.0080 IR Inten -- 545.6937 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 156.17485 156.17485 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55460 Rotational constant (GHZ): 11.555902 Zero-point vibrational energy 30431.5 (Joules/Mol) 7.27331 (Kcal/Mol) Vibrational temperatures: 921.16 921.16 1973.53 3504.28 (Kelvin) Zero-point correction= 0.011591 (Hartree/Particle) Thermal correction to Energy= 0.014238 Thermal correction to Enthalpy= 0.015182 Thermal correction to Gibbs Free Energy= -0.009128 Sum of electronic and zero-point Energies= -188.569349 Sum of electronic and thermal Energies= -188.566702 Sum of electronic and thermal Enthalpies= -188.565757 Sum of electronic and thermal Free Energies= -188.590067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.934 6.982 51.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.104 Vibrational 7.453 2.014 0.791 Q Log10(Q) Ln(Q) Total Bot 0.157977D+05 4.198594 9.667620 Total V=0 0.338815D+10 9.529962 21.943549 Vib (Bot) 0.512486D-05 -5.290318 -12.181408 Vib (V=0) 0.109913D+01 0.041050 0.094521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.268800D+03 2.429429 5.593966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000156981 3 8 0.000000000 0.000000000 0.000156981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156981 RMS 0.000074002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156981 RMS 0.000111002 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 1.05919 R2 0.07967 1.05919 A1 0.00000 0.00000 0.16505 A2 0.00000 0.00000 0.00000 0.16505 ITU= 0 Eigenvalues --- 0.16505 0.16505 0.97952 1.13887 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20953 -0.00016 0.00000 -0.00014 -0.00014 2.20939 R2 2.20953 -0.00016 0.00000 -0.00014 -0.00014 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.163823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1692 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|C1O2|FIW17|07-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||FWittmann_CO2_Optimisation_1||0,1|C,0.,0.,0.|O,0.,0.,1.169 232061|O,0.,0.,-1.169232061||Version=EM64W-G09RevD.01|State=1-SGG|HF=- 188.5809394|RMSD=9.725e-010|RMSF=7.400e-005|ZeroPoint=0.0115908|Therma l=0.0142379|Dipole=0.,0.,0.|DipoleDeriv=0.5243173,0.,0.,0.,0.5243173,0 .,0.,0.,2.2101373,-0.2621586,0.,0.,0.,-0.2621586,0.,0.,0.,-1.1050687,- 0.2621586,0.,0.,0.,-0.2621586,0.,0.,0.,-1.1050687|Polar=7.6889064,0.,7 .6889064,0.,0.,22.0782616|PG=D*H [O(C1),C*(O1.O1)]|NImag=0||0.13536957 ,0.,0.13536957,0.,0.,1.95904528,-0.06768478,0.,0.,0.03387745,0.,-0.067 68478,0.,0.,0.03387745,0.,0.,-0.97952264,0.,0.,1.05919466,-0.06768478, 0.,0.,0.03380734,0.,0.,0.03387745,0.,-0.06768478,0.,0.,0.03380734,0.,0 .,0.03387745,0.,0.,-0.97952264,0.,0.,-0.07967202,0.,0.,1.05919466||0., 0.,0.,0.,0.,0.00015698,0.,0.,-0.00015698|||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:41:57 2018.