Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/255019/Gau-6275.inp" -scrdir="/scratch/webmo-13362/255019/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----- CH2O2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.20471 B2 1.3471 B3 0.97739 B4 1.09959 A1 125.24172 A2 106.65325 A3 125.43368 D1 0. D2 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.204714 3 8 0 1.100208 0.000000 -0.777312 4 1 0 1.869299 0.000000 -0.174159 5 1 0 -0.895936 0.000000 -0.637501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204714 0.000000 3 O 1.347097 2.266911 0.000000 4 H 1.877394 2.322836 0.977392 0.000000 5 H 1.099595 2.048526 2.001034 2.803785 0.000000 Stoichiometry CH2O2 Framework group CS[SG(CH2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.421535 0.000000 2 8 0 1.164011 0.111027 0.000000 3 8 0 -1.034621 -0.441152 0.000000 4 1 0 -0.650076 -1.339718 0.000000 5 1 0 -0.385039 1.451512 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.5434343 11.9749952 10.3730847 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9833253147 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 49 RedAO= T EigKep= 8.55D-03 NBF= 37 12 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1649660. 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) = -189.755457746 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21153 -19.15468 -10.32986 -1.11652 -1.02969 Alpha occ. eigenvalues -- -0.66821 -0.52063 -0.48996 -0.44913 -0.40839 Alpha occ. eigenvalues -- -0.33133 -0.29167 Alpha virt. eigenvalues -- -0.00066 0.06599 0.13298 0.26137 0.26960 Alpha virt. eigenvalues -- 0.50645 0.53234 0.67213 0.69286 0.76046 Alpha virt. eigenvalues -- 0.83022 0.85122 0.89897 0.94590 0.98623 Alpha virt. eigenvalues -- 1.05619 1.11877 1.38409 1.39010 1.46337 Alpha virt. eigenvalues -- 1.47842 1.69022 1.72930 1.83243 1.84085 Alpha virt. eigenvalues -- 1.84925 2.07972 2.31673 2.34197 2.52245 Alpha virt. eigenvalues -- 2.63021 2.70645 2.89637 2.98003 3.72872 Alpha virt. eigenvalues -- 3.79605 4.15635 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21153 -19.15468 -10.32986 -1.11652 -1.02969 1 1 C 1S 0.00002 0.00002 0.99282 -0.11690 -0.05536 2 2S 0.00042 0.00053 0.04805 0.22699 0.11170 3 2PX -0.00027 -0.00008 0.00002 0.01086 0.24008 4 2PY -0.00022 0.00001 -0.00096 -0.09470 0.01135 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00175 -0.00313 -0.00497 0.05753 0.03483 7 3PX 0.00162 -0.00238 0.00170 -0.00877 -0.00705 8 3PY 0.00058 0.00119 -0.00228 0.02237 0.01224 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00011 -0.00089 -0.00823 0.01365 0.01351 11 4YY -0.00002 -0.00012 -0.00910 -0.00394 -0.01776 12 4ZZ 0.00000 0.00000 -0.00987 -0.02081 -0.00978 13 4XY 0.00004 0.00025 0.00002 0.00797 -0.02665 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 -0.00006 0.99277 -0.00016 -0.10051 -0.17079 17 2S 0.00014 0.02581 0.00040 0.21777 0.37443 18 2PX 0.00002 -0.00121 -0.00001 -0.09690 -0.12961 19 2PY 0.00005 0.00029 -0.00004 0.01438 0.04156 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00074 0.01331 -0.00303 0.19658 0.33754 22 3PX 0.00012 -0.00148 0.00207 -0.03674 -0.03796 23 3PY -0.00029 0.00027 -0.00009 -0.00184 0.01049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 -0.00751 -0.00022 0.00867 0.00618 26 4YY 0.00006 -0.00803 0.00025 -0.00606 -0.00584 27 4ZZ 0.00009 -0.00808 0.00033 -0.00387 -0.00508 28 4XY -0.00001 -0.00014 0.00005 -0.00161 -0.00533 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 0.99275 0.00007 -0.00003 -0.16450 0.12501 32 2S 0.02597 -0.00005 0.00035 0.36646 -0.28292 33 2PX 0.00092 -0.00004 -0.00003 0.10993 -0.05069 34 2PY -0.00033 0.00006 -0.00016 -0.00123 0.01920 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01209 0.00035 -0.00127 0.34100 -0.26856 37 3PX 0.00036 0.00041 -0.00154 0.05559 -0.01469 38 3PY 0.00057 -0.00025 -0.00026 -0.00393 0.01440 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00808 -0.00009 -0.00034 0.00988 0.00211 41 4YY -0.00805 0.00004 -0.00018 0.01147 -0.01012 42 4ZZ -0.00803 -0.00005 0.00039 -0.00780 0.00382 43 4XY 0.00002 0.00004 -0.00048 0.00004 0.00627 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00042 -0.00008 0.00026 0.09503 -0.07736 47 2S -0.00106 -0.00005 0.00026 -0.00292 0.00511 48 5 H 1S 0.00012 0.00002 -0.00034 0.02838 0.00904 49 2S 0.00013 -0.00055 0.00276 -0.01210 -0.01078 6 7 8 9 10 O O O O O Eigenvalues -- -0.66821 -0.52063 -0.48996 -0.44913 -0.40839 1 1 C 1S -0.12775 -0.03145 0.07754 0.00000 -0.00389 2 2S 0.27913 0.06709 -0.18823 0.00000 -0.00087 3 2PX -0.20179 0.10738 -0.15954 0.00000 -0.26443 4 2PY 0.09532 0.40169 0.10494 0.00000 0.11741 5 2PZ 0.00000 0.00000 0.00000 0.35348 0.00000 6 3S 0.21335 0.08841 -0.13986 0.00000 0.05487 7 3PX -0.04886 0.00272 -0.04791 0.00000 0.01349 8 3PY 0.04337 0.13544 0.02665 0.00000 0.00281 9 3PZ 0.00000 0.00000 0.00000 0.18217 0.00000 10 4XX -0.00183 -0.00947 0.02103 0.00000 -0.02029 11 4YY -0.00019 0.00784 -0.00587 0.00000 0.03082 12 4ZZ -0.01279 0.00229 0.00761 0.00000 0.00242 13 4XY 0.00311 -0.01567 0.00616 0.00000 0.00129 14 4XZ 0.00000 0.00000 0.00000 0.00284 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 16 2 O 1S 0.05170 0.02474 -0.09825 0.00000 -0.03881 17 2S -0.11644 -0.05456 0.20596 0.00000 0.07936 18 2PX -0.03477 -0.01315 0.36973 0.00000 0.35021 19 2PY 0.03604 0.21835 -0.03179 0.00000 -0.11213 20 2PZ 0.00000 0.00000 0.00000 0.30910 0.00000 21 3S -0.13850 -0.08627 0.41519 0.00000 0.15400 22 3PX -0.02517 -0.00413 0.17921 0.00000 0.19820 23 3PY 0.01828 0.11299 -0.00495 0.00000 -0.07086 24 3PZ 0.00000 0.00000 0.00000 0.17631 0.00000 25 4XX 0.00615 -0.00208 -0.03174 0.00000 -0.02210 26 4YY 0.00123 0.00877 -0.00371 0.00000 0.00237 27 4ZZ 0.00073 0.00048 -0.00077 0.00000 0.00182 28 4XY -0.00434 -0.01779 0.00396 0.00000 0.00574 29 4XZ 0.00000 0.00000 0.00000 -0.02329 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00445 0.00000 31 3 O 1S 0.03232 -0.01536 -0.06158 0.00000 0.06304 32 2S -0.07442 0.02763 0.13976 0.00000 -0.13118 33 2PX 0.06535 -0.22852 -0.28408 0.00000 0.37312 34 2PY 0.37646 -0.26196 0.18922 0.00000 -0.17213 35 2PZ 0.00000 0.00000 0.00000 0.39817 0.00000 36 3S -0.10662 0.06968 0.22686 0.00000 -0.28522 37 3PX 0.02766 -0.12093 -0.18336 0.00000 0.23668 38 3PY 0.17963 -0.14037 0.10615 0.00000 -0.09278 39 3PZ 0.00000 0.00000 0.00000 0.26172 0.00000 40 4XX 0.00586 -0.01977 -0.02391 0.00000 0.02158 41 4YY -0.01104 0.01913 0.00067 0.00000 0.00983 42 4ZZ 0.00182 -0.00097 0.00441 0.00000 -0.00094 43 4XY 0.02560 -0.00919 0.01056 0.00000 -0.01412 44 4XZ 0.00000 0.00000 0.00000 0.02542 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00038 0.00000 46 4 H 1S -0.18386 0.10347 -0.11528 0.00000 0.14823 47 2S -0.06823 0.06264 -0.05602 0.00000 0.11180 48 5 H 1S 0.15964 0.20719 -0.00825 0.00000 0.14295 49 2S 0.05368 0.12481 0.01037 0.00000 0.14917 11 12 13 14 15 O O V V V Eigenvalues -- -0.33133 -0.29167 -0.00066 0.06599 0.13298 1 1 C 1S 0.00000 0.01193 0.00000 -0.02872 0.11930 2 2S 0.00000 -0.01908 0.00000 0.03776 -0.21532 3 2PX 0.00000 0.02226 0.00000 -0.08418 0.13464 4 2PY 0.00000 -0.05677 0.00000 0.00885 -0.29246 5 2PZ -0.12979 0.00000 0.55324 0.00000 0.00000 6 3S 0.00000 -0.07045 0.00000 0.38042 -1.74600 7 3PX 0.00000 0.09891 0.00000 -0.19550 0.31825 8 3PY 0.00000 0.07900 0.00000 0.12889 -0.73283 9 3PZ -0.06743 0.00000 0.58702 0.00000 0.00000 10 4XX 0.00000 0.01939 0.00000 0.00927 0.02008 11 4YY 0.00000 -0.02082 0.00000 -0.01894 0.00528 12 4ZZ 0.00000 -0.00233 0.00000 0.00405 -0.00867 13 4XY 0.00000 0.04839 0.00000 -0.00346 0.00434 14 4XZ -0.04035 0.00000 -0.02032 0.00000 0.00000 15 4YZ -0.00635 0.00000 0.01988 0.00000 0.00000 16 2 O 1S 0.00000 -0.00195 0.00000 0.00698 -0.01514 17 2S 0.00000 0.01398 0.00000 -0.04006 0.03689 18 2PX 0.00000 0.14818 0.00000 0.01992 -0.08401 19 2PY 0.00000 0.57348 0.00000 0.09988 0.12110 20 2PZ -0.44434 0.00000 -0.40296 0.00000 0.00000 21 3S 0.00000 -0.02920 0.00000 0.04349 0.11139 22 3PX 0.00000 0.10927 0.00000 0.01949 -0.09269 23 3PY 0.00000 0.39155 0.00000 0.06749 0.22057 24 3PZ -0.30769 0.00000 -0.43632 0.00000 0.00000 25 4XX 0.00000 -0.00621 0.00000 -0.01415 0.00020 26 4YY 0.00000 0.01078 0.00000 -0.00275 0.00274 27 4ZZ 0.00000 0.00317 0.00000 -0.00415 -0.00779 28 4XY 0.00000 -0.02105 0.00000 0.00033 0.00263 29 4XZ 0.02368 0.00000 -0.00322 0.00000 0.00000 30 4YZ -0.00656 0.00000 0.00357 0.00000 0.00000 31 3 O 1S 0.00000 -0.01724 0.00000 0.08587 -0.00527 32 2S 0.00000 0.02738 0.00000 -0.12628 0.00723 33 2PX 0.00000 0.23704 0.00000 -0.14220 0.05986 34 2PY 0.00000 0.07323 0.00000 0.26985 0.17165 35 2PZ 0.47572 0.00000 -0.26425 0.00000 0.00000 36 3S 0.00000 0.19314 0.00000 -1.04307 0.04354 37 3PX 0.00000 0.19780 0.00000 -0.25542 0.03623 38 3PY 0.00000 0.05676 0.00000 0.42265 0.34360 39 3PZ 0.36452 0.00000 -0.28069 0.00000 0.00000 40 4XX 0.00000 0.00413 0.00000 0.02139 0.00428 41 4YY 0.00000 -0.01407 0.00000 0.03241 -0.01144 42 4ZZ 0.00000 -0.00860 0.00000 0.03837 -0.00334 43 4XY 0.00000 -0.00050 0.00000 0.01232 -0.00696 44 4XZ 0.01878 0.00000 0.00472 0.00000 0.00000 45 4YZ -0.00636 0.00000 0.02227 0.00000 0.00000 46 4 H 1S 0.00000 -0.00862 0.00000 0.17232 0.04280 47 2S 0.00000 -0.08951 0.00000 1.43998 0.34617 48 5 H 1S 0.00000 -0.14144 0.00000 -0.08686 0.08018 49 2S 0.00000 -0.20751 0.00000 -0.50280 1.95880 16 17 18 19 20 V V V V V Eigenvalues -- 0.26137 0.26960 0.50645 0.53234 0.67213 1 1 C 1S -0.08539 0.03296 0.00000 0.00815 -0.05278 2 2S -0.00648 -0.09684 0.00000 -0.67440 0.47166 3 2PX -0.01799 0.27333 0.00000 0.59809 0.81278 4 2PY -0.41082 0.24619 0.00000 0.62242 -0.46209 5 2PZ 0.00000 0.00000 -0.98442 0.00000 0.00000 6 3S 2.02414 0.16479 0.00000 1.68044 -0.18928 7 3PX 0.91440 2.21025 0.00000 -0.76910 -0.97891 8 3PY -1.33911 0.46509 0.00000 -1.55462 1.32095 9 3PZ 0.00000 0.00000 1.27317 0.00000 0.00000 10 4XX -0.03163 0.00442 0.00000 0.01506 -0.14422 11 4YY -0.01454 0.01078 0.00000 -0.03483 0.07085 12 4ZZ 0.03293 -0.00987 0.00000 -0.02171 0.06820 13 4XY -0.00195 0.01935 0.00000 0.06948 0.10089 14 4XZ 0.00000 0.00000 -0.00170 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02986 0.00000 0.00000 16 2 O 1S 0.09464 0.07301 0.00000 0.02266 0.03224 17 2S -0.11503 -0.03960 0.00000 -0.06098 -0.11458 18 2PX 0.21512 0.00411 0.00000 0.01139 0.37741 19 2PY 0.08461 -0.18474 0.00000 0.03991 -0.22755 20 2PZ 0.00000 0.00000 -0.07730 0.00000 0.00000 21 3S -1.71602 -1.64070 0.00000 -0.36197 0.53220 22 3PX 0.83306 0.47819 0.00000 0.38920 0.03836 23 3PY 0.10582 -0.46386 0.00000 0.14908 -0.14012 24 3PZ 0.00000 0.00000 -0.14735 0.00000 0.00000 25 4XX 0.00265 0.00245 0.00000 -0.04510 0.18111 26 4YY 0.03457 0.06209 0.00000 0.01155 -0.04027 27 4ZZ 0.05873 0.04555 0.00000 0.01647 -0.06605 28 4XY 0.02001 0.01031 0.00000 -0.05246 -0.06210 29 4XZ 0.00000 0.00000 0.06473 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01359 0.00000 0.00000 31 3 O 1S 0.04777 -0.07220 0.00000 0.00212 -0.00716 32 2S -0.11732 0.11079 0.00000 0.10669 -0.09324 33 2PX -0.24527 0.07048 0.00000 0.23949 0.13614 34 2PY -0.19209 0.25383 0.00000 0.06494 0.09968 35 2PZ 0.00000 0.00000 -0.11675 0.00000 0.00000 36 3S -0.56104 1.16296 0.00000 -1.03609 0.24283 37 3PX -0.59127 0.34709 0.00000 -0.35562 0.10876 38 3PY -0.26976 0.69010 0.00000 -0.14876 -0.13749 39 3PZ 0.00000 0.00000 -0.13027 0.00000 0.00000 40 4XX 0.00066 -0.01434 0.00000 -0.04477 0.00318 41 4YY -0.02599 -0.03410 0.00000 -0.03042 -0.08629 42 4ZZ 0.02287 -0.01559 0.00000 0.09730 -0.03358 43 4XY 0.01038 0.00809 0.00000 -0.13302 -0.00401 44 4XZ 0.00000 0.00000 -0.03840 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.02792 0.00000 0.00000 46 4 H 1S -0.11853 -0.03228 0.00000 0.07585 -0.07077 47 2S -0.35295 0.37660 0.00000 -0.48919 0.31649 48 5 H 1S -0.12281 -0.02392 0.00000 -0.13927 -0.09795 49 2S 0.76021 0.07856 0.00000 0.37127 -0.76740 21 22 23 24 25 V V V V V Eigenvalues -- 0.69286 0.76046 0.83022 0.85122 0.89897 1 1 C 1S -0.02235 0.04985 0.03972 0.03283 0.00000 2 2S -0.65078 -0.48045 -0.75140 0.97040 0.00000 3 2PX -0.20730 -0.11258 0.29368 0.08372 0.00000 4 2PY -0.23870 -0.17193 -0.56943 0.12765 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05273 6 3S 1.28228 1.15454 2.24662 -0.99181 0.00000 7 3PX -0.18101 -0.22981 -0.37974 0.27343 0.00000 8 3PY 1.06688 0.45513 0.95577 -0.66938 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.30816 10 4XX 0.01316 0.04031 0.06889 0.25492 0.00000 11 4YY -0.17464 0.06157 0.02250 -0.01181 0.00000 12 4ZZ 0.02448 -0.06723 -0.11417 -0.00852 0.00000 13 4XY 0.00934 0.06140 -0.12910 -0.02587 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03314 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03184 16 2 O 1S -0.01424 -0.01135 0.00387 0.00925 0.00000 17 2S 0.04718 0.09896 -0.20326 -0.46027 0.00000 18 2PX -0.19558 -0.16838 -0.36196 -0.52176 0.00000 19 2PY -0.31241 -0.00132 0.08967 0.09935 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32611 21 3S 0.03559 -0.11661 0.04425 0.49185 0.00000 22 3PX -0.07137 0.03571 0.71219 1.03318 0.00000 23 3PY 0.04263 -0.03330 -0.21422 -0.18097 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.30411 25 4XX -0.04500 -0.04220 -0.10763 -0.21611 0.00000 26 4YY 0.00517 0.03349 -0.11007 -0.15993 0.00000 27 4ZZ 0.04142 0.03833 -0.05427 -0.17255 0.00000 28 4XY 0.00253 0.02204 0.08320 -0.02472 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01590 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02945 31 3 O 1S 0.01647 -0.01486 0.00483 0.01078 0.00000 32 2S -0.22971 0.03941 0.00872 0.00988 0.00000 33 2PX 0.15759 0.60364 -0.13691 0.22714 0.00000 34 2PY -0.06490 -0.18030 0.15416 -0.11776 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.88998 36 3S 0.28003 -0.25461 -0.19164 -0.06597 0.00000 37 3PX -0.11021 -0.60380 0.14093 -0.37538 0.00000 38 3PY -0.02690 -0.31065 -0.17480 0.11177 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 1.10543 40 4XX -0.12460 -0.02440 0.00424 -0.03623 0.00000 41 4YY 0.03268 -0.14671 0.01990 0.05980 0.00000 42 4ZZ -0.06829 0.06746 0.00390 -0.03311 0.00000 43 4XY -0.00809 0.05452 -0.06970 0.02928 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01749 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03297 46 4 H 1S 0.36365 -0.83772 0.29106 0.05311 0.00000 47 2S -0.22103 0.69914 -0.26311 0.02192 0.00000 48 5 H 1S -0.73653 0.18927 0.68544 -0.26542 0.00000 49 2S -0.42824 -0.79460 -1.81895 0.96837 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.94590 0.98623 1.05619 1.11877 1.38409 1 1 C 1S 0.02344 0.00000 0.00206 -0.02109 0.00000 2 2S 0.19709 0.00000 0.21835 0.06933 0.00000 3 2PX -0.18703 0.00000 0.02010 -0.02320 0.00000 4 2PY 0.09847 0.00000 0.26850 -0.06749 0.00000 5 2PZ 0.00000 0.11055 0.00000 0.00000 0.05045 6 3S 0.04681 0.00000 -1.15507 -1.53012 0.00000 7 3PX 0.53715 0.00000 0.04947 0.78223 0.00000 8 3PY -1.13696 0.00000 -1.22493 0.46205 0.00000 9 3PZ 0.00000 -0.72184 0.00000 0.00000 -0.02206 10 4XX 0.06101 0.00000 -0.09364 -0.15774 0.00000 11 4YY 0.13831 0.00000 0.10898 0.14415 0.00000 12 4ZZ -0.04975 0.00000 -0.01169 -0.05864 0.00000 13 4XY 0.07500 0.00000 -0.14779 -0.05477 0.00000 14 4XZ 0.00000 -0.03513 0.00000 0.00000 0.46955 15 4YZ 0.00000 -0.05159 0.00000 0.00000 0.39663 16 2 O 1S 0.00873 0.00000 -0.00330 -0.01555 0.00000 17 2S 0.08988 0.00000 -0.07726 -0.37349 0.00000 18 2PX 0.06617 0.00000 -0.17620 0.23378 0.00000 19 2PY -0.11942 0.00000 -0.78716 0.12204 0.00000 20 2PZ 0.00000 -0.88554 0.00000 0.00000 -0.10005 21 3S -0.61994 0.00000 0.21427 0.80394 0.00000 22 3PX 0.04191 0.00000 0.22818 -0.62635 0.00000 23 3PY 0.26691 0.00000 1.37735 -0.16046 0.00000 24 3PZ 0.00000 1.24980 0.00000 0.00000 -0.03577 25 4XX 0.01346 0.00000 0.03364 -0.08633 0.00000 26 4YY 0.02450 0.00000 -0.04813 -0.06964 0.00000 27 4ZZ 0.05487 0.00000 -0.04736 -0.12643 0.00000 28 4XY 0.01809 0.00000 0.09278 0.00521 0.00000 29 4XZ 0.00000 0.02772 0.00000 0.00000 -0.17183 30 4YZ 0.00000 -0.03549 0.00000 0.00000 0.25411 31 3 O 1S -0.00109 0.00000 -0.01318 -0.01354 0.00000 32 2S -0.73105 0.00000 -0.07735 -0.32166 0.00000 33 2PX 0.35980 0.00000 -0.09688 0.24096 0.00000 34 2PY 0.56376 0.00000 -0.16273 -0.65384 0.00000 35 2PZ 0.00000 -0.31112 0.00000 0.00000 0.03417 36 3S 1.33688 0.00000 0.04233 1.12457 0.00000 37 3PX -0.80708 0.00000 0.18576 -0.15902 0.00000 38 3PY -0.73975 0.00000 0.44226 1.70857 0.00000 39 3PZ 0.00000 0.51769 0.00000 0.00000 0.13796 40 4XX -0.19548 0.00000 -0.02556 0.07967 0.00000 41 4YY -0.20147 0.00000 -0.08617 -0.10610 0.00000 42 4ZZ -0.27730 0.00000 0.02915 -0.24875 0.00000 43 4XY -0.05931 0.00000 -0.01374 -0.14672 0.00000 44 4XZ 0.00000 0.01941 0.00000 0.00000 -0.36077 45 4YZ 0.00000 -0.05281 0.00000 0.00000 -0.36389 46 4 H 1S 0.46772 0.00000 -0.14896 0.42343 0.00000 47 2S -1.21593 0.00000 0.25022 0.48308 0.00000 48 5 H 1S 0.28726 0.00000 0.18007 0.25991 0.00000 49 2S 0.55054 0.00000 0.75258 -0.15932 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 1.39010 1.46337 1.47842 1.69022 1.72930 1 1 C 1S 0.00389 0.00000 -0.03082 -0.01764 0.00000 2 2S 0.06934 0.00000 -0.26724 -0.27791 0.00000 3 2PX 0.03327 0.00000 -0.08570 -0.06096 0.00000 4 2PY 0.12136 0.00000 0.02437 0.08947 0.00000 5 2PZ 0.00000 0.17049 0.00000 0.00000 -0.08747 6 3S -1.33534 0.00000 -2.51870 2.04858 0.00000 7 3PX 1.12112 0.00000 -2.43987 -0.51132 0.00000 8 3PY 1.40852 0.00000 1.47828 -0.25972 0.00000 9 3PZ 0.00000 -0.21122 0.00000 0.00000 -0.02627 10 4XX -0.01173 0.00000 -0.14853 -0.02768 0.00000 11 4YY 0.05490 0.00000 0.18338 0.40106 0.00000 12 4ZZ -0.10211 0.00000 -0.06094 -0.39288 0.00000 13 4XY -0.08917 0.00000 0.15060 0.05416 0.00000 14 4XZ 0.00000 -0.37066 0.00000 0.00000 0.10911 15 4YZ 0.00000 0.58335 0.00000 0.00000 -0.15139 16 2 O 1S 0.00721 0.00000 -0.10508 0.00717 0.00000 17 2S 0.35375 0.00000 -1.70547 0.42112 0.00000 18 2PX -0.14752 0.00000 0.15460 -0.16776 0.00000 19 2PY 0.21109 0.00000 -0.03215 0.02770 0.00000 20 2PZ 0.00000 0.05590 0.00000 0.00000 -0.08291 21 3S -0.67667 0.00000 5.74105 -0.95519 0.00000 22 3PX 0.16678 0.00000 -1.74633 0.48086 0.00000 23 3PY -0.64316 0.00000 0.25924 -0.00561 0.00000 24 3PZ 0.00000 0.18836 0.00000 0.00000 0.07169 25 4XX 0.14179 0.00000 -0.58164 0.18765 0.00000 26 4YY 0.25103 0.00000 -0.17919 0.44622 0.00000 27 4ZZ -0.15497 0.00000 -0.49975 -0.42874 0.00000 28 4XY -0.00313 0.00000 0.06084 0.19785 0.00000 29 4XZ 0.00000 0.40478 0.00000 0.00000 -0.33181 30 4YZ 0.00000 0.14253 0.00000 0.00000 -0.18205 31 3 O 1S -0.09465 0.00000 -0.02212 0.03101 0.00000 32 2S -1.52139 0.00000 -0.24066 0.47754 0.00000 33 2PX -0.32022 0.00000 -0.19257 -0.04487 0.00000 34 2PY -0.12990 0.00000 0.18320 0.08732 0.00000 35 2PZ 0.00000 -0.04660 0.00000 0.00000 0.00871 36 3S 4.38918 0.00000 0.70815 -1.64767 0.00000 37 3PX 1.34303 0.00000 0.76212 -0.40459 0.00000 38 3PY 0.45139 0.00000 -0.72260 -0.53121 0.00000 39 3PZ 0.00000 0.13612 0.00000 0.00000 0.03141 40 4XX -0.47878 0.00000 -0.06778 0.55765 0.00000 41 4YY -0.60073 0.00000 -0.06742 0.00991 0.00000 42 4ZZ -0.13804 0.00000 -0.06563 -0.28690 0.00000 43 4XY -0.05868 0.00000 0.06791 -0.12645 0.00000 44 4XZ 0.00000 -0.28303 0.00000 0.00000 -0.58548 45 4YZ 0.00000 0.24668 0.00000 0.00000 0.68522 46 4 H 1S -0.32380 0.00000 -0.29351 0.01192 0.00000 47 2S -0.24858 0.00000 -0.14035 -0.07859 0.00000 48 5 H 1S -0.18548 0.00000 -0.17603 -0.50859 0.00000 49 2S -0.21509 0.00000 -0.63952 -0.18709 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.83243 1.84085 1.84925 2.07972 2.31673 1 1 C 1S 0.00000 -0.00867 0.02541 0.05667 0.00000 2 2S 0.00000 0.05663 0.06262 0.25761 0.00000 3 2PX 0.00000 0.18240 -0.18239 -0.18332 0.00000 4 2PY 0.00000 0.13838 0.16304 -0.12744 0.00000 5 2PZ -0.14318 0.00000 0.00000 0.00000 -0.23758 6 3S 0.00000 -0.13028 -1.06570 -0.43718 0.00000 7 3PX 0.00000 0.46687 -0.69039 0.01989 0.00000 8 3PY 0.00000 0.38425 1.43477 -0.22705 0.00000 9 3PZ -0.10371 0.00000 0.00000 0.00000 -0.39764 10 4XX 0.00000 0.06378 -0.39442 -0.31905 0.00000 11 4YY 0.00000 0.04010 0.24570 -0.25657 0.00000 12 4ZZ 0.00000 -0.08344 0.26712 0.81374 0.00000 13 4XY 0.00000 -0.42196 -0.22644 0.06711 0.00000 14 4XZ 0.10321 0.00000 0.00000 0.00000 0.02930 15 4YZ -0.17217 0.00000 0.00000 0.00000 0.77047 16 2 O 1S 0.00000 0.01283 -0.03357 0.00233 0.00000 17 2S 0.00000 -0.16070 -0.20108 0.10622 0.00000 18 2PX 0.00000 0.29461 -0.19452 -0.20543 0.00000 19 2PY 0.00000 0.15767 0.22687 0.06531 0.00000 20 2PZ -0.05685 0.00000 0.00000 0.00000 -0.06315 21 3S 0.00000 -0.13347 1.55637 0.03728 0.00000 22 3PX 0.00000 -0.16802 -0.41889 0.03750 0.00000 23 3PY 0.00000 -0.32146 -0.33003 0.01194 0.00000 24 3PZ 0.07865 0.00000 0.00000 0.00000 0.31829 25 4XX 0.00000 0.25535 0.01905 -0.01391 0.00000 26 4YY 0.00000 -0.09601 -0.54657 0.55989 0.00000 27 4ZZ 0.00000 -0.21133 0.38027 -0.40437 0.00000 28 4XY 0.00000 0.59013 0.19087 0.19837 0.00000 29 4XZ 0.00475 0.00000 0.00000 0.00000 -0.58728 30 4YZ 0.88768 0.00000 0.00000 0.00000 -0.17302 31 3 O 1S 0.00000 -0.03446 -0.02667 0.01299 0.00000 32 2S 0.00000 0.02307 -0.02612 0.42102 0.00000 33 2PX 0.00000 0.24439 0.02091 0.18831 0.00000 34 2PY 0.00000 0.08868 0.20843 0.07679 0.00000 35 2PZ -0.07105 0.00000 0.00000 0.00000 -0.07593 36 3S 0.00000 0.63632 0.66374 -0.80861 0.00000 37 3PX 0.00000 0.00340 0.47060 -0.45348 0.00000 38 3PY 0.00000 0.02241 -0.25556 0.17958 0.00000 39 3PZ 0.13609 0.00000 0.00000 0.00000 0.36394 40 4XX 0.00000 -0.50034 0.39439 0.02577 0.00000 41 4YY 0.00000 0.39152 -0.45222 -0.28382 0.00000 42 4ZZ 0.00000 0.02071 0.00730 0.45628 0.00000 43 4XY 0.00000 0.06842 -0.24457 -0.04570 0.00000 44 4XZ 0.22671 0.00000 0.00000 0.00000 0.65714 45 4YZ 0.37558 0.00000 0.00000 0.00000 0.36930 46 4 H 1S 0.00000 -0.19616 -0.10300 0.47110 0.00000 47 2S 0.00000 -0.00064 0.14982 0.06321 0.00000 48 5 H 1S 0.00000 -0.26290 -0.55378 0.28709 0.00000 49 2S 0.00000 0.01409 -0.37527 0.13804 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 2.34197 2.52245 2.63021 2.70645 2.89637 1 1 C 1S 0.01281 0.08249 0.00000 0.00073 -0.07002 2 2S -0.02943 -0.24722 0.00000 -0.58135 -0.76842 3 2PX -0.01381 0.33542 0.00000 0.56288 -1.18531 4 2PY -0.04046 0.25751 0.00000 0.53352 0.13821 5 2PZ 0.00000 0.00000 0.17141 0.00000 0.00000 6 3S -0.95431 -1.04805 0.00000 -1.32904 -0.65387 7 3PX -0.14613 0.35627 0.00000 0.30606 -0.95388 8 3PY 0.60517 0.47177 0.00000 1.05334 0.54274 9 3PZ 0.00000 0.00000 0.12523 0.00000 0.00000 10 4XX 0.26905 -0.42728 0.00000 0.31665 -0.05958 11 4YY -0.50418 0.10435 0.00000 -0.69824 -0.24013 12 4ZZ 0.35747 0.65166 0.00000 0.26336 0.08795 13 4XY -0.52764 0.49817 0.00000 -0.33331 0.87358 14 4XZ 0.00000 0.00000 1.05124 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.03563 0.00000 0.00000 16 2 O 1S -0.01698 -0.00078 0.00000 -0.01328 -0.01853 17 2S -0.36756 0.44370 0.00000 -0.38762 -0.69003 18 2PX 0.19762 -0.38693 0.00000 0.21240 -0.17635 19 2PY -0.07317 0.08832 0.00000 -0.02357 0.00870 20 2PZ 0.00000 0.00000 -0.03635 0.00000 0.00000 21 3S 0.94792 -0.33335 0.00000 0.83913 2.45299 22 3PX -0.31423 0.23169 0.00000 -0.44822 -1.45965 23 3PY 0.11166 -0.28248 0.00000 -0.28472 0.09624 24 3PZ 0.00000 0.00000 -0.37927 0.00000 0.00000 25 4XX -0.16867 0.07662 0.00000 0.12846 1.30689 26 4YY 0.14039 -0.04585 0.00000 -0.17865 -0.59258 27 4ZZ -0.22652 0.17988 0.00000 -0.13578 -0.47533 28 4XY -0.26191 0.36943 0.00000 0.31504 -0.00916 29 4XZ 0.00000 0.00000 0.84640 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.32322 0.00000 0.00000 31 3 O 1S -0.05107 -0.02874 0.00000 -0.03906 0.01780 32 2S -0.31885 -0.73318 0.00000 -0.60836 0.02584 33 2PX 0.05776 -0.13859 0.00000 0.00831 -0.10758 34 2PY 0.18606 -0.11578 0.00000 -0.03512 -0.05867 35 2PZ 0.00000 0.00000 0.00735 0.00000 0.00000 36 3S 1.42563 1.91213 0.00000 2.04406 -0.35196 37 3PX 0.66685 0.77318 0.00000 1.02690 -0.08386 38 3PY -0.65939 0.33621 0.00000 0.84903 -0.51069 39 3PZ 0.00000 0.00000 0.14018 0.00000 0.00000 40 4XX 0.23192 -0.11550 0.00000 0.73212 -0.03650 41 4YY 0.23387 0.61296 0.00000 -0.48699 -0.12127 42 4ZZ -0.63958 -0.69085 0.00000 -0.36234 0.13953 43 4XY -0.55056 0.08173 0.00000 0.86976 -0.45748 44 4XZ 0.00000 0.00000 0.28591 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.37708 0.00000 0.00000 46 4 H 1S -0.98625 -0.60506 0.00000 0.35236 -0.15729 47 2S 0.00482 0.13565 0.00000 0.03862 -0.02930 48 5 H 1S 0.10369 0.23438 0.00000 0.17718 0.21846 49 2S -0.15816 -0.07059 0.00000 -0.36726 -0.42949 46 47 48 49 V V V V Eigenvalues -- 2.98003 3.72872 3.79605 4.15635 1 1 C 1S -0.01494 -0.03477 0.02447 -0.47508 2 2S 1.31165 0.27151 -0.44255 2.75757 3 2PX 0.54582 0.01532 0.00647 -0.14821 4 2PY -0.40961 0.00957 -0.05611 0.24504 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 1.80345 -1.05658 -2.26262 0.08643 7 3PX 0.01359 0.91775 -1.41491 -0.51505 8 3PY -0.04710 0.71125 0.89558 0.69732 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.98208 0.01556 0.41846 -2.35202 11 4YY -0.65616 -0.20460 0.10963 -1.87205 12 4ZZ -0.56715 -0.07105 0.24575 -1.59096 13 4XY 0.51149 0.18252 0.06223 -0.08461 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.03923 0.06623 -0.53328 -0.08962 17 2S 0.27796 0.08439 -0.30535 -0.06815 18 2PX 0.27273 -0.05548 0.29033 -0.25348 19 2PY -0.13075 0.03744 -0.06672 0.09339 20 2PZ 0.00000 0.00000 0.00000 0.00000 21 3S -1.70081 -0.76913 6.12153 1.67812 22 3PX 1.01346 0.11142 -1.29811 -0.79207 23 3PY -0.49519 -0.32817 0.16609 0.10933 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 4XX -0.65094 0.18050 -1.55805 0.13878 26 4YY 0.13346 0.15676 -1.86257 -0.29897 27 4ZZ 0.45295 0.30651 -1.81992 -0.38276 28 4XY 0.88706 0.11390 0.01865 -0.17484 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.06354 -0.52281 -0.06347 0.00068 32 2S 0.11817 -0.16911 -0.00807 -0.14669 33 2PX -0.11639 -0.19878 -0.05174 0.11299 34 2PY -0.06928 -0.07634 0.03509 0.12033 35 2PZ 0.00000 0.00000 0.00000 0.00000 36 3S -1.10708 5.39131 0.75116 0.36330 37 3PX -0.40499 0.81904 0.31782 0.47935 38 3PY -0.72872 0.32868 -0.28752 0.19687 39 3PZ 0.00000 0.00000 0.00000 0.00000 40 4XX 0.15268 -1.65956 -0.19079 0.26209 41 4YY -0.17480 -1.68621 -0.31726 0.22420 42 4ZZ 0.31764 -1.83861 -0.14593 -0.09729 43 4XY -0.65916 0.05578 -0.06442 0.31201 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.15728 0.03464 -0.04301 -0.08064 47 2S -0.10680 -0.52156 -0.09660 0.05291 48 5 H 1S 0.13760 0.13321 0.02531 0.18742 49 2S -0.32990 -0.11035 -0.31840 -0.63105 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05180 2 2S -0.07521 0.36904 3 2PX -0.00642 0.02000 0.41176 4 2PY -0.01664 0.02902 -0.04692 0.41512 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28358 6 3S -0.11105 0.21963 -0.03667 0.09314 0.00000 7 3PX 0.01334 -0.01807 0.02929 -0.02375 0.00000 8 3PY -0.02471 0.04200 0.01148 0.11041 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14629 10 4XX -0.01608 -0.00249 0.01037 -0.01277 0.00000 11 4YY -0.01728 -0.00273 -0.02221 0.01499 0.00000 12 4ZZ -0.00941 -0.02219 -0.00330 0.00557 0.00000 13 4XY 0.00342 -0.00687 -0.01774 -0.01801 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01248 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00957 16 2 O 1S 0.01238 -0.01344 -0.04812 0.01540 0.00000 17 2S -0.02674 0.03204 0.11272 -0.03850 0.00000 18 2PX 0.10484 -0.23958 -0.34972 0.14123 0.00000 19 2PY -0.02137 0.05550 0.14759 0.08240 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33386 21 3S 0.01396 -0.07998 -0.01152 0.00134 0.00000 22 3PX 0.05245 -0.11155 -0.16689 0.06973 0.00000 23 3PY -0.00356 0.01391 0.07837 0.03271 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.20451 25 4XX -0.00949 0.02066 0.02176 -0.01315 0.00000 26 4YY 0.00136 -0.00119 -0.00114 0.00685 0.00000 27 4ZZ 0.00186 -0.00223 -0.00329 0.00105 0.00000 28 4XY 0.00335 -0.00743 -0.00990 -0.01036 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02262 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00485 31 3 O 1S 0.00685 -0.00621 0.02512 0.03123 0.00000 32 2S -0.01305 0.01195 -0.06594 -0.07241 0.00000 33 2PX -0.06377 0.14165 -0.19354 -0.19202 0.00000 34 2PY -0.04943 0.10499 -0.16508 -0.14703 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.15800 36 3S 0.01234 -0.04775 0.02350 -0.07632 0.00000 37 3PX -0.03944 0.08209 -0.10084 -0.10810 0.00000 38 3PY -0.01972 0.04089 -0.07809 -0.08340 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09040 40 4XX -0.00724 0.01434 -0.00898 -0.01700 0.00000 41 4YY -0.00060 -0.00040 -0.00208 0.01491 0.00000 42 4ZZ 0.00226 -0.00310 -0.00057 0.00282 0.00000 43 4XY -0.00588 0.01050 -0.00522 -0.00341 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01309 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 46 4 H 1S 0.00810 -0.01940 0.01934 0.03991 0.00000 47 2S 0.00244 -0.00554 -0.00186 0.06264 0.00000 48 5 H 1S -0.06790 0.14004 -0.09424 0.23961 0.00000 49 2S -0.01657 0.04283 -0.09173 0.17331 0.00000 6 7 8 9 10 6 3S 0.17086 7 3PX -0.02093 0.02959 8 3PY 0.02762 0.00907 0.05568 9 3PZ 0.00000 0.00000 0.00000 0.07547 10 4XX -0.01070 0.00095 0.00232 0.00000 0.00352 11 4YY 0.00767 -0.00238 -0.00189 0.00000 -0.00289 12 4ZZ -0.00956 0.00061 -0.00156 0.00000 -0.00054 13 4XY -0.01079 0.00886 0.00371 0.00000 0.00187 14 4XZ 0.00000 0.00000 0.00000 0.00648 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00493 0.00000 16 2 O 1S 0.02026 0.00251 -0.00089 0.00000 -0.01241 17 2S -0.05923 -0.01296 0.00772 0.00000 0.02345 18 2PX -0.12320 0.01019 0.03100 0.00000 0.00132 19 2PY -0.02568 0.11029 0.15222 0.00000 0.02270 20 2PZ 0.00000 0.00000 0.00000 0.17254 0.00000 21 3S -0.12339 -0.03662 0.00010 0.00000 0.02673 22 3PX -0.06213 0.01342 0.02204 0.00000 0.00184 23 3PY -0.03326 0.07473 0.09357 0.00000 0.01588 24 3PZ 0.00000 0.00000 0.00000 0.10573 0.00000 25 4XX 0.01106 0.00040 -0.00231 0.00000 -0.00024 26 4YY 0.00080 0.00271 0.00357 0.00000 -0.00032 27 4ZZ -0.00039 0.00086 0.00034 0.00000 -0.00023 28 4XY -0.00307 -0.00396 -0.00848 0.00000 -0.00072 29 4XZ 0.00000 0.00000 0.00000 -0.01168 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00250 0.00000 31 3 O 1S 0.02396 0.00528 -0.01015 0.00000 -0.00655 32 2S -0.06186 -0.00644 0.02156 0.00000 0.01437 33 2PX 0.08360 0.07534 -0.02815 0.00000 -0.01218 34 2PY 0.03337 -0.04675 -0.01720 0.00000 0.02186 35 2PZ 0.00000 0.00000 0.00000 0.08091 0.00000 36 3S -0.13465 0.01741 0.05933 0.00000 0.02975 37 3PX 0.04520 0.05895 -0.00541 0.00000 -0.00631 38 3PY 0.00451 -0.01990 -0.00816 0.00000 0.01272 39 3PZ 0.00000 0.00000 0.00000 0.04619 0.00000 40 4XX 0.00880 0.00278 -0.00486 0.00000 -0.00104 41 4YY 0.00219 -0.00149 0.00235 0.00000 -0.00120 42 4ZZ -0.00012 -0.00227 -0.00150 0.00000 -0.00022 43 4XY 0.00531 -0.00413 0.00029 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00673 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 46 4 H 1S -0.00488 0.03130 0.00776 0.00000 -0.01199 47 2S 0.02253 -0.00234 -0.00546 0.00000 -0.01125 48 5 H 1S 0.14657 -0.03843 0.04948 0.00000 -0.01512 49 2S 0.08551 -0.04221 0.00625 0.00000 -0.01689 11 12 13 14 15 11 4YY 0.00379 12 4ZZ 0.00089 0.00173 13 4XY -0.00137 -0.00009 0.00682 14 4XZ 0.00000 0.00000 0.00000 0.00327 15 4YZ 0.00000 0.00000 0.00000 0.00042 0.00058 16 2 O 1S 0.00584 0.00465 0.00604 0.00000 0.00000 17 2S -0.01395 -0.01021 -0.01139 0.00000 0.00000 18 2PX 0.01625 0.01403 0.02536 0.00000 0.00000 19 2PY -0.02860 -0.00503 0.04622 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.03762 -0.00417 21 3S -0.00895 -0.00437 -0.01032 0.00000 0.00000 22 3PX 0.00711 0.00603 0.01470 0.00000 0.00000 23 3PY -0.01921 -0.00232 0.03364 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02583 -0.00169 25 4XX -0.00105 -0.00120 -0.00114 0.00000 0.00000 26 4YY 0.00013 0.00027 0.00095 0.00000 0.00000 27 4ZZ 0.00020 0.00022 0.00050 0.00000 0.00000 28 4XY 0.00111 0.00039 -0.00118 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00204 0.00044 30 4YZ 0.00000 0.00000 0.00000 0.00055 -0.00006 31 3 O 1S 0.00189 0.00296 -0.01079 0.00000 0.00000 32 2S -0.00326 -0.00633 0.02363 0.00000 0.00000 33 2PX 0.01379 -0.00992 0.03242 0.00000 0.00000 34 2PY -0.02080 -0.00945 0.01848 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.03613 -0.01868 36 3S -0.02029 -0.00470 0.03766 0.00000 0.00000 37 3PX 0.00671 -0.00582 0.02313 0.00000 0.00000 38 3PY -0.01207 -0.00445 0.01125 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.02793 -0.01293 40 4XX 0.00098 -0.00096 0.00086 0.00000 0.00000 41 4YY 0.00176 0.00022 -0.00127 0.00000 0.00000 42 4ZZ 0.00015 0.00029 -0.00107 0.00000 0.00000 43 4XY -0.00134 -0.00072 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00137 -0.00105 45 4YZ 0.00000 0.00000 0.00000 0.00052 0.00007 46 4 H 1S 0.01453 0.00173 -0.00062 0.00000 0.00000 47 2S 0.01212 0.00215 -0.01177 0.00000 0.00000 48 5 H 1S 0.01745 -0.00326 -0.01895 0.00000 0.00000 49 2S 0.02008 0.00170 -0.02277 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07864 17 2S -0.18185 0.50748 18 2PX -0.04331 0.08223 0.61775 19 2PY 0.01073 -0.00968 0.04610 0.78675 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58595 21 3S -0.24041 0.57539 0.29250 -0.10837 0.00000 22 3PX -0.03641 0.07014 0.32255 0.06166 0.00000 23 3PY 0.00976 -0.01186 0.05614 0.51678 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.38243 25 4XX -0.01025 -0.00995 -0.04442 0.00014 0.00000 26 4YY -0.01166 -0.00952 0.00450 0.01532 0.00000 27 4ZZ -0.01342 -0.00607 0.00367 0.00300 0.00000 28 4XY -0.00061 0.00021 0.00318 -0.03425 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03545 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00858 31 3 O 1S 0.00024 0.00055 -0.00881 -0.02861 0.00000 32 2S -0.00085 -0.00042 0.02635 0.04566 0.00000 33 2PX 0.01651 -0.03153 0.11482 0.11012 0.00000 34 2PY -0.00432 0.00743 0.01704 0.02486 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17662 36 3S -0.00688 0.01822 0.03433 0.28130 0.00000 37 3PX 0.00842 -0.01244 0.08310 0.13500 0.00000 38 3PY -0.00686 0.01313 0.01856 0.03189 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16215 40 4XX -0.00025 0.00035 -0.00369 -0.00633 0.00000 41 4YY 0.00020 -0.00066 0.00387 -0.01134 0.00000 42 4ZZ -0.00045 0.00057 0.00047 -0.01013 0.00000 43 4XY -0.00085 0.00185 -0.00540 0.00028 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00098 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00589 46 4 H 1S 0.00445 -0.00922 0.02772 -0.00757 0.00000 47 2S -0.00254 0.00377 0.01269 -0.10140 0.00000 48 5 H 1S 0.00909 -0.02532 0.02772 -0.09020 0.00000 49 2S 0.00393 -0.01734 0.04877 -0.21499 0.00000 21 22 23 24 25 21 3S 0.75268 22 3PX 0.17104 0.17358 23 3PY -0.06700 0.05319 0.34314 24 3PZ 0.00000 0.00000 0.00000 0.25151 25 4XX -0.02676 -0.02287 -0.00157 0.00000 0.00349 26 4YY -0.01137 0.00275 0.01006 0.00000 -0.00008 27 4ZZ -0.00572 0.00179 0.00227 0.00000 -0.00007 28 4XY 0.00632 -0.00001 -0.02162 0.00000 -0.00031 29 4XZ 0.00000 0.00000 0.00000 -0.02279 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00560 0.00000 31 3 O 1S -0.01877 0.00049 -0.02147 0.00000 0.00044 32 2S 0.04295 0.00216 0.03487 0.00000 -0.00159 33 2PX -0.10449 0.09225 0.08484 0.00000 0.00164 34 2PY 0.05324 -0.00256 0.03484 0.00000 0.00062 35 2PZ 0.00000 0.00000 0.00000 -0.15235 0.00000 36 3S 0.05953 0.01058 0.19438 0.00000 -0.00321 37 3PX -0.06574 0.06796 0.09634 0.00000 0.00034 38 3PY 0.03889 0.00498 0.03171 0.00000 -0.00043 39 3PZ 0.00000 0.00000 0.00000 -0.13203 0.00000 40 4XX -0.00635 -0.00014 -0.00383 0.00000 0.00087 41 4YY 0.00185 0.00138 -0.00875 0.00000 -0.00044 42 4ZZ 0.00306 -0.00047 -0.00668 0.00000 -0.00019 43 4XY 0.00319 -0.00361 0.00050 0.00000 0.00039 44 4XZ 0.00000 0.00000 0.00000 -0.00259 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00405 0.00000 46 4 H 1S -0.03136 0.02285 -0.01193 0.00000 -0.00113 47 2S 0.00354 0.00742 -0.07360 0.00000 -0.00136 48 5 H 1S -0.01727 0.01028 -0.07819 0.00000 -0.00233 49 2S 0.01820 0.01548 -0.15376 0.00000 -0.00487 26 27 28 29 30 26 4YY 0.00070 27 4ZZ 0.00033 0.00024 28 4XY -0.00069 -0.00007 0.00172 29 4XZ 0.00000 0.00000 0.00000 0.00221 30 4YZ 0.00000 0.00000 0.00000 -0.00052 0.00013 31 3 O 1S 0.00083 0.00043 0.00040 0.00000 0.00000 32 2S -0.00189 -0.00056 -0.00005 0.00000 0.00000 33 2PX 0.00440 0.00284 -0.00019 0.00000 0.00000 34 2PY -0.00452 -0.00034 0.00229 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00398 -0.00270 36 3S 0.00109 -0.00017 -0.00940 0.00000 0.00000 37 3PX 0.00418 0.00203 -0.00302 0.00000 0.00000 38 3PY -0.00214 -0.00013 0.00068 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00507 -0.00246 40 4XX -0.00011 0.00003 0.00048 0.00000 0.00000 41 4YY 0.00002 -0.00004 0.00020 0.00000 0.00000 42 4ZZ -0.00019 -0.00004 0.00039 0.00000 0.00000 43 4XY -0.00033 -0.00011 -0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00029 -0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00009 46 4 H 1S 0.00249 0.00055 -0.00041 0.00000 0.00000 47 2S -0.00008 -0.00014 0.00293 0.00000 0.00000 48 5 H 1S 0.00127 -0.00024 -0.00141 0.00000 0.00000 49 2S -0.00124 -0.00037 0.00578 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07518 32 2S -0.18010 0.51760 33 2PX 0.03808 -0.07737 0.69451 34 2PY -0.01061 0.01978 -0.03453 0.56302 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.76971 36 3S -0.23493 0.57106 -0.19373 0.08439 0.00000 37 3PX 0.02986 -0.06425 0.44717 -0.03842 0.00000 38 3PY -0.00477 0.01163 -0.01733 0.28978 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.55524 40 4XX -0.01226 -0.00846 0.04339 -0.00104 0.00000 41 4YY -0.02195 0.01325 -0.00637 -0.02394 0.00000 42 4ZZ -0.01265 -0.00761 -0.00872 0.00278 0.00000 43 4XY 0.00047 -0.00121 -0.00985 0.03311 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.03811 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00575 46 4 H 1S -0.03164 0.07493 0.12945 -0.29176 0.00000 47 2S 0.01787 -0.04137 0.03411 -0.15677 0.00000 48 5 H 1S 0.02103 -0.04418 -0.02420 -0.06113 0.00000 49 2S 0.02586 -0.05145 -0.04455 -0.10318 0.00000 36 37 38 39 40 36 3S 0.74980 37 3PX -0.11874 0.29492 38 3PY 0.05474 -0.01736 0.15058 39 3PZ 0.00000 0.00000 0.00000 0.40274 40 4XX -0.02016 0.02676 -0.00098 0.00000 0.00329 41 4YY 0.00734 -0.00483 -0.01301 0.00000 -0.00030 42 4ZZ -0.00888 -0.00611 0.00122 0.00000 -0.00027 43 4XY 0.00257 -0.00729 0.01676 0.00000 -0.00043 44 4XZ 0.00000 0.00000 0.00000 0.02699 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00444 0.00000 46 4 H 1S 0.01980 0.08668 -0.15103 0.00000 0.00714 47 2S -0.10525 0.01865 -0.08472 0.00000 0.00347 48 5 H 1S -0.13058 -0.02365 -0.04511 0.00000 -0.00033 49 2S -0.15706 -0.04354 -0.06500 0.00000 -0.00037 41 42 43 44 45 41 4YY 0.00216 42 4ZZ 0.00003 0.00048 43 4XY -0.00129 0.00029 0.00218 44 4XZ 0.00000 0.00000 0.00000 0.00200 45 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00008 46 4 H 1S 0.01476 -0.00410 -0.01889 0.00000 0.00000 47 2S 0.00839 0.00057 -0.00883 0.00000 0.00000 48 5 H 1S 0.01165 0.00190 0.00041 0.00000 0.00000 49 2S 0.01231 0.00344 -0.00347 0.00000 0.00000 46 47 48 49 46 4 H 1S 0.18972 47 2S 0.08430 0.06452 48 5 H 1S 0.03489 0.06230 0.21961 49 2S 0.05087 0.07761 0.16915 0.16830 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05180 2 2S -0.01647 0.36904 3 2PX 0.00000 0.00000 0.41176 4 2PY 0.00000 0.00000 0.00000 0.41512 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.28358 6 3S -0.02046 0.17840 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01669 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06290 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08335 10 4XX -0.00127 -0.00177 0.00000 0.00000 0.00000 11 4YY -0.00137 -0.00194 0.00000 0.00000 0.00000 12 4ZZ -0.00074 -0.01576 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 -0.00029 -0.00210 -0.00018 0.00000 17 2S -0.00023 0.00564 0.03031 0.00276 0.00000 18 2PX -0.00207 0.04791 0.08936 0.01310 0.00000 19 2PY -0.00011 0.00296 0.01369 0.00556 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03077 21 3S 0.00095 -0.03022 -0.00376 -0.00012 0.00000 22 3PX -0.00767 0.06256 0.03879 0.00964 0.00000 23 3PY -0.00014 0.00208 0.01084 0.00815 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05847 25 4XX -0.00090 0.00829 0.00886 0.00244 0.00000 26 4YY 0.00001 -0.00019 -0.00026 0.00012 0.00000 27 4ZZ 0.00000 -0.00031 -0.00062 -0.00005 0.00000 28 4XY -0.00014 0.00090 0.00166 0.00195 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00567 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 31 3 O 1S 0.00000 -0.00007 -0.00050 -0.00052 0.00000 32 2S -0.00004 0.00136 0.00978 0.00895 0.00000 33 2PX -0.00039 0.01601 0.02067 0.02605 0.00000 34 2PY -0.00025 0.00989 0.02240 0.00841 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00884 36 3S 0.00060 -0.01437 -0.00535 0.01450 0.00000 37 3PX -0.00368 0.03267 0.00970 0.02889 0.00000 38 3PY -0.00153 0.01357 0.02087 -0.00012 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02028 40 4XX -0.00023 0.00336 0.00148 0.00464 0.00000 41 4YY -0.00001 -0.00008 0.00054 -0.00123 0.00000 42 4ZZ 0.00000 -0.00029 0.00006 -0.00026 0.00000 43 4XY -0.00026 0.00216 0.00104 0.00042 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00184 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 H 1S 0.00000 -0.00045 -0.00030 -0.00168 0.00000 47 2S 0.00006 -0.00095 0.00010 -0.00932 0.00000 48 5 H 1S -0.00213 0.03749 0.01199 0.08153 0.00000 49 2S -0.00151 0.02021 0.00853 0.04311 0.00000 6 7 8 9 10 6 3S 0.17086 7 3PX 0.00000 0.02959 8 3PY 0.00000 0.00000 0.05568 9 3PZ 0.00000 0.00000 0.00000 0.07547 10 4XX -0.00674 0.00000 0.00000 0.00000 0.00352 11 4YY 0.00483 0.00000 0.00000 0.00000 -0.00096 12 4ZZ -0.00603 0.00000 0.00000 0.00000 -0.00018 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 0.00103 0.00023 0.00002 0.00000 -0.00073 17 2S -0.01724 -0.00579 -0.00092 0.00000 0.00793 18 2PX 0.01752 -0.00067 0.00184 0.00000 -0.00044 19 2PY -0.00097 0.00656 0.02154 0.00000 0.00323 20 2PZ 0.00000 0.00000 0.00000 0.02716 0.00000 21 3S -0.06914 -0.02282 -0.00002 0.00000 0.01089 22 3PX 0.03060 -0.00004 0.00322 0.00000 -0.00076 23 3PY -0.00437 0.01092 0.04737 0.00000 0.00295 24 3PZ 0.00000 0.00000 0.00000 0.05764 0.00000 25 4XX 0.00435 0.00016 0.00036 0.00000 -0.00010 26 4YY 0.00025 0.00126 -0.00026 0.00000 -0.00008 27 4ZZ -0.00012 0.00039 -0.00004 0.00000 -0.00005 28 4XY 0.00012 0.00006 0.00128 0.00000 0.00015 29 4XZ 0.00000 0.00000 0.00000 0.00195 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 31 3 O 1S 0.00098 -0.00034 0.00055 0.00000 -0.00012 32 2S -0.01495 0.00213 -0.00593 0.00000 0.00229 33 2PX 0.00874 -0.00117 0.00342 0.00000 -0.00137 34 2PY 0.00291 0.00568 -0.00050 0.00000 0.00383 35 2PZ 0.00000 0.00000 0.00000 0.01053 0.00000 36 3S -0.06594 -0.00843 -0.02395 0.00000 0.00855 37 3PX 0.01729 0.00579 0.00171 0.00000 -0.00153 38 3PY 0.00144 0.00628 -0.00174 0.00000 0.00463 39 3PZ 0.00000 0.00000 0.00000 0.02201 0.00000 40 4XX 0.00275 -0.00076 0.00168 0.00000 -0.00016 41 4YY 0.00065 0.00058 -0.00049 0.00000 -0.00038 42 4ZZ -0.00003 0.00077 0.00042 0.00000 -0.00002 43 4XY 0.00044 0.00003 0.00001 0.00000 0.00028 44 4XZ 0.00000 0.00000 0.00000 0.00083 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 46 4 H 1S -0.00059 -0.00308 -0.00207 0.00000 -0.00013 47 2S 0.00798 0.00041 0.00258 0.00000 -0.00139 48 5 H 1S 0.05470 0.00692 0.02383 0.00000 -0.00235 49 2S 0.05988 0.00863 0.00342 0.00000 -0.00604 11 12 13 14 15 11 4YY 0.00379 12 4ZZ 0.00030 0.00173 13 4XY 0.00000 0.00000 0.00682 14 4XZ 0.00000 0.00000 0.00000 0.00327 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 2 O 1S 0.00003 0.00000 -0.00016 0.00000 0.00000 17 2S -0.00105 -0.00057 0.00149 0.00000 0.00000 18 2PX -0.00172 -0.00102 0.00421 0.00000 0.00000 19 2PY 0.00073 -0.00010 0.00545 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00657 0.00019 21 3S -0.00230 -0.00107 0.00077 0.00000 0.00000 22 3PX -0.00312 -0.00253 0.00092 0.00000 0.00000 23 3PY -0.00080 -0.00026 0.00710 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00634 0.00011 25 4XX -0.00027 -0.00025 0.00025 0.00000 0.00000 26 4YY 0.00001 0.00001 0.00005 0.00000 0.00000 27 4ZZ 0.00001 0.00003 -0.00004 0.00000 0.00000 28 4XY 0.00006 -0.00003 0.00031 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00074 0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00001 31 3 O 1S 0.00002 0.00000 -0.00028 0.00000 0.00000 32 2S -0.00039 -0.00020 0.00437 0.00000 0.00000 33 2PX 0.00216 -0.00036 0.00586 0.00000 0.00000 34 2PY -0.00103 -0.00028 0.00231 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00306 0.00132 36 3S -0.00522 -0.00089 0.00535 0.00000 0.00000 37 3PX 0.00262 -0.00167 0.00176 0.00000 0.00000 38 3PY -0.00199 -0.00106 0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00469 0.00181 40 4XX 0.00031 -0.00010 0.00020 0.00000 0.00000 41 4YY 0.00014 0.00002 -0.00016 0.00000 0.00000 42 4ZZ 0.00001 0.00002 -0.00012 0.00000 0.00000 43 4XY -0.00017 -0.00008 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00021 0.00020 45 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00001 46 4 H 1S 0.00064 0.00001 -0.00002 0.00000 0.00000 47 2S 0.00222 0.00025 -0.00052 0.00000 0.00000 48 5 H 1S 0.00711 -0.00037 0.00360 0.00000 0.00000 49 2S 0.00841 0.00059 0.00105 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07864 17 2S -0.04250 0.50748 18 2PX 0.00000 0.00000 0.61775 19 2PY 0.00000 0.00000 0.00000 0.78675 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58595 21 3S -0.04022 0.43939 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16176 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25917 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19179 25 4XX -0.00034 -0.00544 0.00000 0.00000 0.00000 26 4YY -0.00039 -0.00521 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00332 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 -0.00001 0.00000 0.00000 33 2PX 0.00000 -0.00001 -0.00009 -0.00002 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00001 0.00029 -0.00069 -0.00143 0.00000 37 3PX 0.00005 -0.00067 -0.00502 -0.00237 0.00000 38 3PY -0.00001 0.00018 -0.00033 0.00016 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00152 40 4XX 0.00000 0.00000 0.00002 0.00001 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 0.00002 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 46 4 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 47 2S -0.00001 0.00016 -0.00037 0.00239 0.00000 48 5 H 1S 0.00000 -0.00006 -0.00010 -0.00029 0.00000 49 2S 0.00004 -0.00131 -0.00224 -0.00856 0.00000 21 22 23 24 25 21 3S 0.75268 22 3PX 0.00000 0.17358 23 3PY 0.00000 0.00000 0.34314 24 3PZ 0.00000 0.00000 0.00000 0.25151 25 4XX -0.01871 0.00000 0.00000 0.00000 0.00349 26 4YY -0.00795 0.00000 0.00000 0.00000 -0.00003 27 4ZZ -0.00400 0.00000 0.00000 0.00000 -0.00002 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 -0.00003 0.00000 0.00003 0.00000 0.00000 32 2S 0.00069 -0.00012 -0.00047 0.00000 -0.00001 33 2PX -0.00211 -0.00557 -0.00149 0.00000 0.00001 34 2PY 0.00027 0.00004 0.00017 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00143 0.00000 36 3S 0.00500 -0.00192 -0.00885 0.00000 -0.00018 37 3PX -0.01192 -0.02089 -0.00947 0.00000 0.00005 38 3PY 0.00177 -0.00049 0.00188 0.00000 -0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.01108 0.00000 40 4XX -0.00037 0.00002 0.00018 0.00000 0.00003 41 4YY 0.00004 -0.00009 0.00006 0.00000 0.00000 42 4ZZ 0.00005 0.00003 0.00009 0.00000 0.00000 43 4XY 0.00006 0.00018 0.00001 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 H 1S -0.00060 -0.00111 0.00047 0.00000 0.00000 47 2S 0.00048 -0.00135 0.01067 0.00000 -0.00010 48 5 H 1S -0.00076 -0.00098 -0.00646 0.00000 -0.00003 49 2S 0.00382 -0.00369 -0.03173 0.00000 -0.00059 26 27 28 29 30 26 4YY 0.00070 27 4ZZ 0.00011 0.00024 28 4XY 0.00000 0.00000 0.00172 29 4XZ 0.00000 0.00000 0.00000 0.00221 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 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 0.00002 0.00000 -0.00017 0.00000 0.00000 37 3PX 0.00027 0.00011 -0.00015 0.00000 0.00000 38 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00002 40 4XX 0.00000 0.00000 0.00001 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 46 4 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 -0.00001 0.00012 0.00000 0.00000 48 5 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 49 2S -0.00014 -0.00003 -0.00033 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07518 32 2S -0.04209 0.51760 33 2PX 0.00000 0.00000 0.69451 34 2PY 0.00000 0.00000 0.00000 0.56302 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.76971 36 3S -0.03930 0.43608 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22427 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14533 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.27846 40 4XX -0.00041 -0.00463 0.00000 0.00000 0.00000 41 4YY -0.00074 0.00725 0.00000 0.00000 0.00000 42 4ZZ -0.00042 -0.00417 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 46 4 H 1S -0.00102 0.01764 0.01405 0.07401 0.00000 47 2S 0.00121 -0.01544 0.00199 0.02133 0.00000 48 5 H 1S 0.00000 -0.00014 -0.00005 -0.00036 0.00000 49 2S 0.00031 -0.00427 -0.00095 -0.00639 0.00000 36 37 38 39 40 36 3S 0.74980 37 3PX 0.00000 0.29492 38 3PY 0.00000 0.00000 0.15058 39 3PZ 0.00000 0.00000 0.00000 0.40274 40 4XX -0.01409 0.00000 0.00000 0.00000 0.00329 41 4YY 0.00513 0.00000 0.00000 0.00000 -0.00010 42 4ZZ -0.00621 0.00000 0.00000 0.00000 -0.00009 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 46 4 H 1S 0.00824 0.01978 0.08054 0.00000 0.00156 47 2S -0.07100 0.00355 0.03771 0.00000 0.00140 48 5 H 1S -0.00653 -0.00108 -0.00601 0.00000 0.00000 49 2S -0.03529 -0.00467 -0.02030 0.00000 -0.00004 41 42 43 44 45 41 4YY 0.00216 42 4ZZ 0.00001 0.00048 43 4XY 0.00000 0.00000 0.00218 44 4XZ 0.00000 0.00000 0.00000 0.00200 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 46 4 H 1S 0.00713 -0.00065 0.00453 0.00000 0.00000 47 2S 0.00381 0.00022 0.00040 0.00000 0.00000 48 5 H 1S 0.00031 0.00001 0.00001 0.00000 0.00000 49 2S 0.00190 0.00031 -0.00013 0.00000 0.00000 46 47 48 49 46 4 H 1S 0.18972 47 2S 0.05550 0.06452 48 5 H 1S 0.00000 0.00104 0.21961 49 2S 0.00085 0.00807 0.11135 0.16830 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.73133 3 2PX 0.71620 4 2PY 0.72476 5 2PZ 0.49334 6 3S 0.35912 7 3PX 0.05997 8 3PY 0.19593 9 3PZ 0.27916 10 4XX 0.02167 11 4YY 0.01109 12 4ZZ -0.03059 13 4XY 0.05073 14 4XZ 0.02485 15 4YZ 0.00426 16 2 O 1S 1.99265 17 2S 0.91129 18 2PX 0.93869 19 2PY 1.09436 20 2PZ 0.84091 21 3S 1.00074 22 3PX 0.43101 23 3PY 0.64124 24 3PZ 0.55331 25 4XX 0.00128 26 4YY -0.01168 27 4ZZ -0.00817 28 4XY 0.00754 29 4XZ 0.01046 30 4YZ 0.00065 31 3 O 1S 1.99245 32 2S 0.91526 33 2PX 1.00416 34 2PY 0.85078 35 2PZ 1.07048 36 3S 0.92375 37 3PX 0.58032 38 3PY 0.43143 39 3PZ 0.71724 40 4XX -0.00001 41 4YY 0.02646 42 4ZZ -0.00976 43 4XY 0.01116 44 4XZ 0.00499 45 4YZ 0.00034 46 4 H 1S 0.46293 47 2S 0.12770 48 5 H 1S 0.53182 49 2S 0.32056 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.428142 0.571148 0.272015 -0.006252 0.368598 2 O 0.571148 7.953275 -0.077422 0.010702 -0.053421 3 O 0.272015 -0.077422 8.196842 0.210987 -0.083369 4 H -0.006252 0.010702 0.210987 0.365238 0.009964 5 H 0.368598 -0.053421 -0.083369 0.009964 0.610604 Mulliken charges: 1 1 C 0.366350 2 O -0.404282 3 O -0.519053 4 H 0.409362 5 H 0.147624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.513974 2 O -0.404282 3 O -0.109692 Electronic spatial extent (au): = 132.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3652 Y= -0.4248 Z= 0.0000 Tot= 1.4298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5721 YY= -12.5629 ZZ= -16.5993 XY= -0.0497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6607 YY= 4.3485 ZZ= 0.3122 XY= -0.0497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8037 YYY= -5.1832 ZZZ= 0.0000 XYY= -2.7478 XXY= -0.8313 XXZ= 0.0000 XZZ= 0.2814 YZZ= -0.5551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.0353 YYYY= -29.3210 ZZZZ= -12.6193 XXXY= -10.7810 XXXZ= 0.0000 YYYX= -6.9292 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.1478 XXZZ= -17.9799 YYZZ= -8.6879 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2220 N-N= 6.998332531471D+01 E-N=-5.860690261296D+02 KE= 1.881397927875D+02 Symmetry A' KE= 1.798513352726D+02 Symmetry A" KE= 8.288457514883D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.211528 29.027328 2 O -19.154678 29.029086 3 O -10.329861 15.884734 4 O -1.116524 2.518149 5 O -1.029688 2.841858 6 O -0.668208 1.811539 7 O -0.520627 1.663495 8 O -0.489958 2.481826 9 O -0.449125 1.763752 10 O -0.408390 2.317620 11 O -0.331333 2.380477 12 O -0.291665 2.350035 13 V -0.000663 2.163758 14 V 0.065995 1.294001 15 V 0.132978 1.303296 16 V 0.261366 2.271447 17 V 0.269598 1.791982 18 V 0.506448 1.928499 19 V 0.532338 2.220672 20 V 0.672130 3.199024 21 V 0.692859 2.180324 22 V 0.760457 3.044450 23 V 0.830218 2.702174 24 V 0.851224 2.451579 25 V 0.898967 3.503450 26 V 0.945902 2.932672 27 V 0.986228 3.472786 28 V 1.056195 3.103954 29 V 1.118768 2.912224 30 V 1.384092 2.589086 31 V 1.390096 2.758688 32 V 1.463370 2.653015 33 V 1.478421 2.633280 34 V 1.690223 2.912475 35 V 1.729302 2.867387 36 V 1.832433 2.927872 37 V 1.840849 3.527864 38 V 1.849245 3.378806 39 V 2.079716 3.496331 40 V 2.316731 3.570088 41 V 2.341973 3.826673 42 V 2.522453 4.458846 43 V 2.630211 3.887508 44 V 2.706450 4.486224 45 V 2.896373 4.832677 46 V 2.980029 4.883301 47 V 3.728719 10.397345 48 V 3.796046 10.392473 49 V 4.156348 10.058311 Total kinetic energy from orbitals= 1.881397927875D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/255019/Gau-6276.EIn" output file "/scratch/webmo-13362/255019/Gau-6276.EOu" message file "/scratch/webmo-13362/255019/Gau-6276.EMs" fchk file "/scratch/webmo-13362/255019/Gau-6276.EFC" mat. el file "/scratch/webmo-13362/255019/Gau-6276.EUF" Writing Wrt12E file "/scratch/webmo-13362/255019/Gau-6276.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1225 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2O2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.32984 2 C 1 s Val( 2s) 0.88881 -0.17335 3 C 1 s Ryd( 3s) 0.00685 1.09818 4 C 1 s Ryd( 4s) 0.00030 3.44824 5 C 1 px Val( 2p) 0.71359 0.05473 6 C 1 px Ryd( 3p) 0.01950 0.57423 7 C 1 py Val( 2p) 0.96181 -0.06042 8 C 1 py Ryd( 3p) 0.00292 0.68245 9 C 1 pz Val( 2p) 0.74907 -0.14453 10 C 1 pz Ryd( 3p) 0.00133 0.50459 11 C 1 dxy Ryd( 3d) 0.00485 2.39448 12 C 1 dxz Ryd( 3d) 0.00292 2.12377 13 C 1 dyz Ryd( 3d) 0.00066 1.79975 14 C 1 dx2y2 Ryd( 3d) 0.00267 2.41785 15 C 1 dz2 Ryd( 3d) 0.00059 2.18634 16 O 2 s Cor( 1s) 2.00000 -19.15456 17 O 2 s Val( 2s) 1.71825 -0.69212 18 O 2 s Ryd( 3s) 0.00136 1.70741 19 O 2 s Ryd( 4s) 0.00006 3.43176 20 O 2 px Val( 2p) 1.59902 -0.28868 21 O 2 px Ryd( 3p) 0.00062 1.20188 22 O 2 py Val( 2p) 1.81717 -0.27158 23 O 2 py Ryd( 3p) 0.00216 1.08548 24 O 2 pz Val( 2p) 1.43148 -0.25818 25 O 2 pz Ryd( 3p) 0.00044 0.98052 26 O 2 dxy Ryd( 3d) 0.00435 2.14954 27 O 2 dxz Ryd( 3d) 0.00399 1.97897 28 O 2 dyz Ryd( 3d) 0.00027 1.81583 29 O 2 dx2y2 Ryd( 3d) 0.00479 2.32266 30 O 2 dz2 Ryd( 3d) 0.00154 2.00485 31 O 3 s Cor( 1s) 2.00000 -19.21147 32 O 3 s Val( 2s) 1.70206 -0.78566 33 O 3 s Ryd( 3s) 0.00150 1.59925 34 O 3 s Ryd( 4s) 0.00006 3.60717 35 O 3 px Val( 2p) 1.71971 -0.35429 36 O 3 px Ryd( 3p) 0.00113 1.03905 37 O 3 py Val( 2p) 1.46409 -0.32678 38 O 3 py Ryd( 3p) 0.00139 1.17462 39 O 3 pz Val( 2p) 1.80641 -0.34270 40 O 3 pz Ryd( 3p) 0.00079 0.91454 41 O 3 dxy Ryd( 3d) 0.00344 2.39892 42 O 3 dxz Ryd( 3d) 0.00264 1.82892 43 O 3 dyz Ryd( 3d) 0.00001 1.76517 44 O 3 dx2y2 Ryd( 3d) 0.00204 2.04690 45 O 3 dz2 Ryd( 3d) 0.00200 2.07807 46 H 4 s Val( 1s) 0.50083 0.10053 47 H 4 s Ryd( 2s) 0.00402 0.64040 48 H 5 s Val( 1s) 0.84358 0.02088 49 H 5 s Ryd( 2s) 0.00297 0.60876 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.64414 2.00000 3.31328 0.04258 5.35586 O 2 -0.58549 2.00000 6.56591 0.01958 8.58549 O 3 -0.70726 2.00000 6.69226 0.01500 8.70726 H 4 0.49515 0.00000 0.50083 0.00402 0.50485 H 5 0.15345 0.00000 0.84358 0.00297 0.84655 ==================================================================== * Total * 0.00000 5.99999 17.91585 0.08416 24.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 17.91585 ( 99.5325% of 18) Natural Minimal Basis 23.91584 ( 99.6493% of 24) Natural Rydberg Basis 0.08416 ( 0.3507% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.89)2p( 2.42)3s( 0.01)3p( 0.02)3d( 0.01) O 2 [core]2s( 1.72)2p( 4.85)3d( 0.01) O 3 [core]2s( 1.70)2p( 4.99)3d( 0.01) H 4 1s( 0.50) H 5 1s( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 21.59993 2.40007 3 3 0 6 4 4 2 2 1.88 21.59993 2.40007 3 3 0 6 4 4 3 2 1.86 22.39201 1.60799 3 4 0 5 3 3 4 2 1.83 23.20460 0.79540 3 5 0 4 1 1 5 2 1.80 23.57782 0.42218 3 5 0 4 0 1 6 2 1.54 23.57782 0.42218 3 5 0 4 0 1 7 2 1.51 23.57782 0.42218 3 5 0 4 0 1 8 2 1.50 23.08286 0.91714 3 4 0 5 0 3 9 2 1.44 23.08286 0.91714 3 4 0 5 0 3 10 2 1.43 22.51927 1.48073 3 3 0 6 0 3 11 2 1.40 21.94571 2.05429 3 2 0 7 0 3 12 2 1.80 23.57782 0.42218 3 5 0 4 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 17.57783 ( 97.655% of 18) ================== ============================= Total Lewis 23.57782 ( 98.241% of 24) ----------------------------------------------------- Valence non-Lewis 0.37749 ( 1.573% of 24) Rydberg non-Lewis 0.04469 ( 0.186% of 24) ================== ============================= Total non-Lewis 0.42218 ( 1.759% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.98328) LP ( 1) O 2 s( 59.89%)p 0.67( 40.06%)d 0.00( 0.05%) 0.0000 0.7738 0.0132 -0.0002 0.6113 0.0001 -0.1639 -0.0013 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0175 0.0126 5. (1.83854) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 -0.0001 0.0063 0.0015 -0.2585 -0.0037 -0.9648 -0.0105 0.0000 0.0000 0.0419 0.0000 0.0000 0.0211 -0.0005 6. (1.97962) LP ( 1) O 3 s( 46.13%)p 1.17( 53.79%)d 0.00( 0.09%) 0.0000 0.6791 0.0051 0.0019 -0.7229 0.0077 0.1233 -0.0038 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0265 0.0091 7. (1.80920) LP ( 2) O 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0104 0.0000 0.0379 0.0001 0.0000 0.0000 8. (1.99935) BD ( 1) C 1- O 2 ( 31.10%) 0.5577* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0412 0.0000 0.0505 -0.0154 0.0000 0.0000 ( 68.90%) 0.8301* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0080 0.0000 -0.0532 0.0129 0.0000 0.0000 9. (1.99924) BD ( 2) C 1- O 2 ( 34.00%) 0.5831* C 1 s( 34.90%)p 1.86( 64.93%)d 0.00( 0.17%) 0.0000 0.5886 -0.0506 0.0046 0.7676 0.0756 -0.2331 -0.0102 0.0000 0.0000 -0.0234 0.0000 0.0000 0.0303 -0.0144 ( 66.00%) 0.8124* O 2 s( 40.12%)p 1.48( 59.46%)d 0.01( 0.41%) 0.0000 0.6330 -0.0246 0.0008 -0.7448 0.0138 0.1993 -0.0033 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0501 -0.0303 10. (1.99708) BD ( 1) C 1- O 3 ( 30.92%) 0.5561* C 1 s( 27.76%)p 2.59( 71.98%)d 0.01( 0.27%) 0.0000 0.5260 -0.0292 0.0074 -0.5849 -0.0556 -0.6114 -0.0269 0.0000 0.0000 0.0471 0.0000 0.0000 0.0034 -0.0207 ( 69.08%) 0.8311* O 3 s( 32.88%)p 2.04( 66.95%)d 0.01( 0.17%) 0.0000 0.5733 -0.0049 0.0016 0.6275 0.0002 0.5250 0.0123 0.0000 0.0000 0.0280 0.0000 0.0000 0.0186 -0.0247 11. (1.98296) BD ( 1) C 1- H 5 ( 59.24%) 0.7697* C 1 s( 37.61%)p 1.66( 62.28%)d 0.00( 0.11%) 0.0000 0.6117 0.0428 -0.0049 -0.2397 0.0127 0.7515 -0.0199 0.0000 0.0000 -0.0246 0.0000 0.0000 -0.0200 -0.0109 ( 40.76%) 0.6384* H 5 s(100.00%) 0.9999 0.0118 12. (1.98856) BD ( 1) O 3- H 4 ( 75.51%) 0.8689* O 3 s( 20.96%)p 3.76( 78.83%)d 0.01( 0.21%) 0.0000 0.4577 -0.0104 -0.0051 0.2860 -0.0180 -0.8400 -0.0234 0.0000 0.0000 -0.0379 0.0000 0.0000 -0.0077 -0.0254 ( 24.49%) 0.4949* H 4 s(100.00%) 0.9999 -0.0144 ---------------- non-Lewis ---------------------------------------------------- 13. (0.18707) BD*( 1) C 1- O 2 ( 68.90%) 0.8301* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0412 0.0000 0.0505 -0.0154 0.0000 0.0000 ( 31.10%) -0.5577* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0080 0.0000 -0.0532 0.0129 0.0000 0.0000 14. (0.01598) BD*( 2) C 1- O 2 ( 66.00%) 0.8124* C 1 s( 34.90%)p 1.86( 64.93%)d 0.00( 0.17%) 0.0000 0.5886 -0.0506 0.0046 0.7676 0.0756 -0.2331 -0.0102 0.0000 0.0000 -0.0234 0.0000 0.0000 0.0303 -0.0144 ( 34.00%) -0.5831* O 2 s( 40.12%)p 1.48( 59.46%)d 0.01( 0.41%) 0.0000 0.6330 -0.0246 0.0008 -0.7448 0.0138 0.1993 -0.0033 0.0000 0.0000 -0.0261 0.0000 0.0000 0.0501 -0.0303 15. (0.09678) BD*( 1) C 1- O 3 ( 69.08%) 0.8311* C 1 s( 27.76%)p 2.59( 71.98%)d 0.01( 0.27%) 0.0000 0.5260 -0.0292 0.0074 -0.5849 -0.0556 -0.6114 -0.0269 0.0000 0.0000 0.0471 0.0000 0.0000 0.0034 -0.0207 ( 30.92%) -0.5561* O 3 s( 32.88%)p 2.04( 66.95%)d 0.01( 0.17%) 0.0000 0.5733 -0.0049 0.0016 0.6275 0.0002 0.5250 0.0123 0.0000 0.0000 0.0280 0.0000 0.0000 0.0186 -0.0247 16. (0.05956) BD*( 1) C 1- H 5 ( 40.76%) 0.6384* C 1 s( 37.61%)p 1.66( 62.28%)d 0.00( 0.11%) 0.0000 -0.6117 -0.0428 0.0049 0.2397 -0.0127 -0.7515 0.0199 0.0000 0.0000 0.0246 0.0000 0.0000 0.0200 0.0109 ( 59.24%) -0.7697* H 5 s(100.00%) -0.9999 -0.0118 17. (0.01810) BD*( 1) O 3- H 4 ( 24.49%) 0.4949* O 3 s( 20.96%)p 3.76( 78.83%)d 0.01( 0.21%) 0.0000 -0.4577 0.0104 0.0051 -0.2860 0.0180 0.8400 0.0234 0.0000 0.0000 0.0379 0.0000 0.0000 0.0077 0.0254 ( 75.51%) -0.8689* H 4 s(100.00%) -0.9999 0.0144 18. (0.01733) RY ( 1) C 1 s( 1.61%)p56.76( 91.53%)d 4.25( 6.86%) 0.0000 0.0218 0.1188 0.0392 0.0988 -0.9481 0.0298 -0.0758 0.0000 0.0000 0.2588 0.0000 0.0000 0.0173 -0.0360 19. (0.00825) RY ( 2) C 1 s( 33.72%)p 0.61( 20.55%)d 1.36( 45.73%) 0.0000 0.0288 0.5800 0.0052 0.0084 -0.1347 -0.0673 0.4275 0.0000 0.0000 -0.6077 0.0000 0.0000 -0.2937 0.0412 20. (0.00329) RY ( 3) C 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0423 0.0315 0.0000 0.9527 0.2992 0.0000 0.0000 21. (0.00201) RY ( 4) C 1 s( 12.12%)p 1.85( 22.41%)d 5.40( 65.47%) 0.0000 0.0102 0.2326 0.2588 -0.0183 0.0598 0.0108 0.4691 0.0000 0.0000 0.1528 0.0000 0.0000 0.7916 -0.0691 22. (0.00054) RY ( 5) C 1 s( 51.14%)p 0.18( 9.29%)d 0.77( 39.57%) 0.0000 0.0034 0.5789 0.4198 0.0290 0.2467 -0.0232 -0.1751 0.0000 0.0000 0.5391 0.0000 0.0000 -0.3233 0.0230 23. (0.00000) RY ( 6) C 1 s( 57.59%)p 0.33( 19.03%)d 0.41( 23.39%) 24. (0.00000) RY ( 7) C 1 s( 11.36%)p 2.88( 32.68%)d 4.93( 55.96%) 25. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 26. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 27. (0.00000) RY (10) C 1 s( 32.20%)p 0.17( 5.33%)d 1.94( 62.48%) 28. (0.00229) RY ( 1) O 2 s( 4.69%)p20.05( 93.99%)d 0.28( 1.32%) 0.0000 0.0033 0.2003 0.0822 -0.0091 -0.3235 0.0181 -0.9137 0.0000 0.0000 0.0967 0.0000 0.0000 -0.0542 0.0305 29. (0.00044) RY ( 2) O 2 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.9764 0.0000 0.1310 0.1715 0.0000 0.0000 30. (0.00019) RY ( 3) O 2 s( 26.22%)p 2.44( 63.96%)d 0.37( 9.82%) 0.0000 0.0161 0.5101 -0.0420 -0.0396 -0.7052 0.0051 0.3751 0.0000 0.0000 -0.0395 0.0000 0.0000 -0.2518 0.1825 31. (0.00011) RY ( 4) O 2 s( 62.33%)p 0.16( 10.24%)d 0.44( 27.43%) 0.0000 0.0084 -0.5126 0.6004 -0.0075 -0.2991 0.0175 0.1121 0.0000 0.0000 0.4944 0.0000 0.0000 -0.1568 0.0726 32. (0.00001) RY ( 5) O 2 s( 53.24%)p 0.09( 4.57%)d 0.79( 42.19%) 33. (0.00000) RY ( 6) O 2 s( 28.60%)p 0.75( 21.38%)d 1.75( 50.02%) 34. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 2.05%)d47.85( 97.95%) 35. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 2.91%)d33.38( 97.09%) 36. (0.00000) RY ( 9) O 2 s( 23.53%)p 0.22( 5.12%)d 3.03( 71.35%) 37. (0.00000) RY (10) O 2 s( 1.37%)p 1.06( 1.45%)d70.99( 97.18%) 38. (0.00168) RY ( 1) O 3 s( 74.99%)p 0.29( 22.09%)d 0.04( 2.93%) 0.0000 0.0034 0.8643 -0.0524 0.0117 0.2596 -0.0078 -0.3915 0.0000 0.0000 0.1326 0.0000 0.0000 0.0910 0.0586 39. (0.00065) RY ( 2) O 3 s( 0.00%)p 1.00( 91.31%)d 0.10( 8.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9556 0.0000 0.2655 0.1279 0.0000 0.0000 40. (0.00063) RY ( 3) O 3 s( 14.19%)p 5.19( 73.71%)d 0.85( 12.10%) 0.0000 -0.0034 0.3699 -0.0713 0.0039 -0.8337 0.0090 0.2045 0.0000 0.0000 0.0325 0.0000 0.0000 -0.3463 0.0052 41. (0.00007) RY ( 4) O 3 s( 9.41%)p 9.05( 85.17%)d 0.58( 5.42%) 42. (0.00001) RY ( 5) O 3 s( 51.90%)p 0.19( 9.63%)d 0.74( 38.47%) 43. (0.00000) RY ( 6) O 3 s( 2.18%)p 0.48( 1.05%)d44.45( 96.77%) 44. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 7.31%)d12.68( 92.69%) 45. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 1.52%)d64.83( 98.48%) 46. (0.00000) RY ( 9) O 3 s( 27.97%)p 0.23( 6.32%)d 2.35( 65.71%) 47. (0.00000) RY (10) O 3 s( 19.41%)p 0.13( 2.47%)d 4.03( 78.12%) 48. (0.00412) RY ( 1) H 4 s(100.00%) 0.0144 0.9999 49. (0.00309) RY ( 1) H 5 s(100.00%) -0.0118 0.9999 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 2 -- -- 90.0 345.0 -- -- -- -- 5. LP ( 2) O 2 -- -- 90.0 254.5 -- -- -- -- 6. LP ( 1) O 3 -- -- 90.0 169.0 -- -- -- -- 7. LP ( 2) O 3 -- -- 0.5 356.6 -- -- -- -- 8. BD ( 1) C 1- O 2 90.0 345.1 2.0 347.8 88.0 0.6 166.6 89.4 9. BD ( 2) C 1- O 2 90.0 345.1 90.0 343.2 1.9 -- -- -- 10. BD ( 1) C 1- O 3 90.0 219.8 90.0 224.7 4.9 -- -- -- 11. BD ( 1) C 1- H 5 90.0 110.5 90.0 108.7 1.8 -- -- -- 12. BD ( 1) O 3- H 4 90.0 293.2 90.0 289.1 4.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 2 15. BD*( 1) C 1- O 3 0.69 0.93 0.023 4. LP ( 1) O 2 16. BD*( 1) C 1- H 5 1.24 0.98 0.031 4. LP ( 1) O 2 18. RY ( 1) C 1 5.92 1.24 0.077 4. LP ( 1) O 2 19. RY ( 2) C 1 1.50 2.13 0.050 4. LP ( 1) O 2 21. RY ( 4) C 1 0.62 2.83 0.037 5. LP ( 2) O 2 15. BD*( 1) C 1- O 3 34.82 0.63 0.132 5. LP ( 2) O 2 16. BD*( 1) C 1- H 5 19.67 0.68 0.103 5. LP ( 2) O 2 18. RY ( 1) C 1 0.68 0.94 0.023 5. LP ( 2) O 2 19. RY ( 2) C 1 3.23 1.83 0.069 5. LP ( 2) O 2 21. RY ( 4) C 1 0.90 2.53 0.043 5. LP ( 2) O 2 32. RY ( 5) O 2 0.52 2.60 0.033 6. LP ( 1) O 3 14. BD*( 2) C 1- O 2 6.25 1.17 0.076 6. LP ( 1) O 3 16. BD*( 1) C 1- H 5 1.05 0.96 0.028 6. LP ( 1) O 3 18. RY ( 1) C 1 1.51 1.23 0.038 6. LP ( 1) O 3 21. RY ( 4) C 1 0.96 2.81 0.046 7. LP ( 2) O 3 13. BD*( 1) C 1- O 2 48.66 0.34 0.115 7. LP ( 2) O 3 20. RY ( 3) C 1 2.01 2.44 0.063 7. LP ( 2) O 3 26. RY ( 9) C 1 0.74 0.86 0.022 8. BD ( 1) C 1- O 2 13. BD*( 1) C 1- O 2 0.95 0.39 0.017 8. BD ( 1) C 1- O 2 39. RY ( 2) O 3 0.55 1.36 0.024 11. BD ( 1) C 1- H 5 17. BD*( 1) O 3- H 4 3.57 0.93 0.051 11. BD ( 1) C 1- H 5 28. RY ( 1) O 2 1.72 1.73 0.049 12. BD ( 1) O 3- H 4 14. BD*( 2) C 1- O 2 1.72 1.33 0.043 12. BD ( 1) O 3- H 4 16. BD*( 1) C 1- H 5 3.27 1.12 0.054 12. BD ( 1) O 3- H 4 18. RY ( 1) C 1 1.12 1.39 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.32984 2. CR ( 1) O 2 2.00000 -19.15456 3. CR ( 1) O 3 2.00000 -19.21147 4. LP ( 1) O 2 1.98328 -0.57210 18(v),19(v),16(v),15(v) 21(v) 5. LP ( 2) O 2 1.83854 -0.27183 15(v),16(v),19(v),21(v) 18(v),32(g) 6. LP ( 1) O 3 1.97962 -0.55511 14(v),18(v),16(v),21(v) 7. LP ( 2) O 3 1.80920 -0.34462 13(v),20(v),26(v) 8. BD ( 1) C 1- O 2 1.99935 -0.39593 13(g),39(v) 9. BD ( 2) C 1- O 2 1.99924 -0.93241 10. BD ( 1) C 1- O 3 1.99708 -0.84027 11. BD ( 1) C 1- H 5 1.98296 -0.55236 17(v),28(v) 12. BD ( 1) O 3- H 4 1.98856 -0.71546 16(v),14(v),18(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- O 2 0.18707 -0.00546 14. BD*( 2) C 1- O 2 0.01598 0.61368 15. BD*( 1) C 1- O 3 0.09678 0.35343 16. BD*( 1) C 1- H 5 0.05956 0.40522 17. BD*( 1) O 3- H 4 0.01810 0.37743 18. RY ( 1) C 1 0.01733 0.67241 19. RY ( 2) C 1 0.00825 1.55715 20. RY ( 3) C 1 0.00329 2.09628 21. RY ( 4) C 1 0.00201 2.25792 22. RY ( 5) C 1 0.00054 2.47325 23. RY ( 6) C 1 0.00000 1.55585 24. RY ( 7) C 1 0.00000 1.77074 25. RY ( 8) C 1 0.00000 1.81882 26. RY ( 9) C 1 0.00000 0.51129 27. RY (10) C 1 0.00000 2.45054 28. RY ( 1) O 2 0.00229 1.18143 29. RY ( 2) O 2 0.00044 1.00720 30. RY ( 3) O 2 0.00019 1.39886 31. RY ( 4) O 2 0.00011 2.58334 32. RY ( 5) O 2 0.00001 2.33159 33. RY ( 6) O 2 0.00000 1.87809 34. RY ( 7) O 2 0.00000 1.98391 35. RY ( 8) O 2 0.00000 1.78463 36. RY ( 9) O 2 0.00000 2.55920 37. RY (10) O 2 0.00000 1.96646 38. RY ( 1) O 3 0.00168 1.53711 39. RY ( 2) O 3 0.00065 0.96210 40. RY ( 3) O 3 0.00063 1.33235 41. RY ( 4) O 3 0.00007 1.16257 42. RY ( 5) O 3 0.00001 2.79974 43. RY ( 6) O 3 0.00000 2.13124 44. RY ( 7) O 3 0.00000 1.78828 45. RY ( 8) O 3 0.00000 1.76017 46. RY ( 9) O 3 0.00000 2.43146 47. RY (10) O 3 0.00000 2.54661 48. RY ( 1) H 4 0.00412 0.63089 49. RY ( 1) H 5 0.00309 0.60269 ------------------------------- Total Lewis 23.57782 ( 98.2409%) Valence non-Lewis 0.37749 ( 1.5729%) Rydberg non-Lewis 0.04469 ( 0.1862%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 3 2 END BOND D 1 2 S 1 3 S 1 5 S 3 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 886109 words of 99980683 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.04 kcal/mol for reference 2 Reference 1: rho*=0.42218, f(w)=0.92278 converged after 44 iterations Reference 2: rho*=0.79540, f(w)=0.95961 converged after 18 iterations Multi-ref( 2): D(W)=0.08199, F(W)=0.07721 converged after 223 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.73270 0.42218 0.04792 0.92278 0.95259 0.95259 2 0.26730 0.79540 0.11680 0.95961 0.96947 0.96947 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 2 1 0 1 2. O 2 2 0 0 0 3. O 1 0 2 1 0 4. H 0 0 1 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 68.17 2*(2) 23.40 ( C 1- O 2), C 1- O 3, O 2, ( O 3) 3 3.84 C 1- O 2, ( C 1- O 3), ( O 2), O 3 4 (2) 2.40 C 1- O 2, ( C 1- H 5), ( O 2), H 5 5 0.77 C 1- O 3, ( C 1- H 5), ( O 3), H 5 6 0.64 C 1- O 3, ( C 1- H 5), ( O 3- H 4), H 4 7 0.24 ( C 1- O 2), ( C 1- O 2), C 1- O 3, C 1- O 3, O 2, O 2, ( O 3), ( O 3) 8 0.23 ( C 1- O 2), C 1- O 3, C 1- O 3, ( C 1- H 5), ( O 3- H 4), O 2, ( O 3), H 4 9 0.22 ( C 1- O 2), C 1- O 3, ( O 3- H 4), O 2 10-11 0.09 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.8180 1.2233 0.0000 0.9587 c --- 1.1071 0.6419 0.0000 0.7815 i --- 0.7109 0.5814 0.0000 0.1772 2. O t 1.8180 2.1820 0.0000 0.0000 0.0000 c 1.1071 --- 0.0000 0.0000 0.0000 i 0.7109 --- 0.0000 0.0000 0.0000 3. O t 1.2233 0.0000 1.7886 0.9882 0.0000 c 0.6419 0.0000 --- 0.4841 0.0000 i 0.5814 0.0000 --- 0.5041 0.0000 4. H t 0.0000 0.0000 0.9882 0.0087 0.0000 c 0.0000 0.0000 0.4841 --- 0.0000 i 0.0000 0.0000 0.5041 --- 0.0000 5. H t 0.9587 0.0000 0.0000 0.0000 0.0326 c 0.7815 0.0000 0.0000 0.0000 --- i 0.1772 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.5304 1.4696 2. O 1.8180 1.1071 0.7109 3. O 2.2114 1.1259 1.0855 4. H 0.9882 0.4841 0.5041 5. H 0.9587 0.7815 0.1772 $NRTSTR STR ! Wgt = 68.17% LONE 2 2 3 2 END BOND D 1 2 S 1 3 S 1 5 S 3 4 END END STR ! Wgt = 23.40% LONE 2 3 3 1 END BOND S 1 2 D 1 3 S 1 5 S 3 4 END END $END Maximum scratch memory used by NBO was 1178298 words (8.99 MB) Maximum scratch memory used by G09NBO was 20577 words (0.16 MB) Read Unf file /scratch/webmo-13362/255019/Gau-6276.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2O2 NAtoms= 5 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -189.755457746 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C1H2O2\BESSELMAN\17-Apr-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ CH2O2\\0,1\C\O,1,1.204714417\O,1,1.347097324,2,125.241721\H,3,0.977391 777,1,106.6532549,2,0.,0\H,1,1.099594663,2,125.4336772,3,180.,0\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-189.7554577\RMSD=3.187e-09\Dipole=0 .2999212,0.,-0.4758818\Quadrupole=2.7696516,0.2320794,-3.001731,0.,1.7 001263,0.\PG=CS [SG(C1H2O2)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 17 08:52:56 2018.