Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265149/Gau-19647.inp" -scrdir="/scratch/webmo-13362/265149/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19648. 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 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; -------------------------- N-protonated 4-aminophenol -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.48664 B2 1.3928 B3 1.38915 B4 1.40411 B5 1.40185 B6 1.38887 B7 1.08852 B8 1.08748 B9 1.35249 B10 0.97543 B11 1.08566 B12 1.08845 B13 1.02951 B14 1.02972 B15 1.03058 A1 118.39548 A2 118.30399 A3 120.16826 A4 120.24165 A5 122.88849 A6 121.89594 A7 119.45528 A8 116.02994 A9 110.72587 A10 118.77605 A11 119.86691 A12 111.21623 A13 111.34041 A14 112.28866 D1 178.39761 D2 -0.97053 D3 0.66957 D4 1.35239 D5 179.55286 D6 -179.40786 D7 -179.87953 D8 -179.77727 D9 -179.71044 D10 179.92577 D11 156.84621 D12 37.61559 D13 -82.82292 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.486637 3 6 0 1.225228 0.000000 2.148990 4 6 0 1.223237 0.034201 3.537722 5 6 0 0.008852 0.088220 4.240490 6 6 0 -1.209005 0.093837 3.546245 7 6 0 -1.217318 0.060119 2.152581 8 1 0 -2.165585 0.066350 1.618140 9 1 0 -2.152403 0.131207 4.085897 10 8 0 0.104551 0.121039 5.589187 11 1 0 -0.780750 0.154120 5.997373 12 1 0 2.152235 0.026220 4.099462 13 1 0 2.169499 -0.040617 1.609144 14 1 0 -0.882427 -0.377366 -0.372568 15 1 0 0.759739 -0.585407 -0.374723 16 1 0 0.119137 0.946108 -0.390871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486637 0.000000 3 C 2.473731 1.392802 0.000000 4 C 3.743388 2.388395 1.389154 0.000000 5 C 4.241416 2.755280 2.421100 1.404113 0.000000 6 C 3.747846 2.390081 2.808312 2.432989 1.401850 7 C 2.473678 1.388869 2.443288 2.806349 2.421496 8 H 2.704170 2.170588 3.432756 3.894861 3.406666 9 H 4.620022 3.377308 3.895794 3.421236 2.167203 10 O 5.591475 4.105667 3.620155 2.338270 1.352487 11 H 6.049943 4.580400 4.342551 3.174937 1.927291 12 H 4.630161 3.385212 2.159715 1.085658 2.148913 13 H 2.701429 2.173334 1.088454 2.149517 3.407195 14 H 1.029509 2.092301 3.308000 4.460221 4.721382 15 H 1.029719 2.093935 2.632207 3.988229 4.724171 16 H 1.030580 2.105789 2.927363 4.181442 4.711437 6 7 8 9 10 6 C 0.000000 7 C 1.394096 0.000000 8 H 2.152531 1.088521 0.000000 9 H 1.087483 2.148755 2.468644 0.000000 10 O 2.428947 3.682568 4.574464 2.711794 0.000000 11 H 2.488989 3.870640 4.593817 2.352806 0.975432 12 H 3.407134 3.891707 4.980175 4.305940 2.534025 13 H 3.896759 3.431617 4.336412 4.984242 4.486746 14 H 3.960527 2.584554 2.409626 4.663624 6.063419 15 H 4.439743 3.273030 3.599140 5.375057 6.041238 16 H 4.241605 3.006699 3.167026 5.085805 6.036725 11 12 13 14 15 11 H 0.000000 12 H 3.495830 0.000000 13 H 5.291356 2.491275 0.000000 14 H 6.392883 5.419512 3.654426 0.000000 15 H 6.597243 4.725618 2.493982 1.655292 0.000000 16 H 6.499746 5.014257 3.029467 1.659834 1.660172 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.774326 0.007498 0.014439 2 6 0 1.288093 0.005020 -0.020109 3 6 0 0.627263 -1.220943 -0.005456 4 6 0 -0.761890 -1.220430 -0.003596 5 6 0 -1.467056 -0.006259 0.004281 6 6 0 -0.774466 1.212526 -0.003837 7 6 0 0.619595 1.222333 -0.005352 8 1 0 1.152706 2.171358 -0.009958 9 1 0 -1.315876 2.155655 -0.002163 10 8 0 -2.816046 -0.103374 0.008085 11 1 0 -3.225862 0.781790 0.009952 12 1 0 -1.322273 -2.150280 -0.001846 13 1 0 1.168944 -2.165024 -0.010349 14 1 0 3.154607 0.881038 -0.375693 15 1 0 3.163405 -0.765724 -0.543295 16 1 0 3.143203 -0.087781 0.972012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3938260 1.4367686 1.1417427 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 0.3047524880D+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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 **** 16 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 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8363763859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -360.940159298 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 14 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 15 to 16 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 17 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 17: I= 19 to 21 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5135875313D-01 E2= -0.1468564193D+00 alpha-beta T2 = 0.2697873591D+00 E2= -0.8047730683D+00 beta-beta T2 = 0.5135875313D-01 E2= -0.1468564193D+00 ANorm= 0.1171539528D+01 E2 = -0.1098485907D+01 EUMP2 = -0.36203864520471D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) 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) (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) (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 -- -20.73191 -15.90240 -11.46299 -11.46019 -11.42245 Alpha occ. eigenvalues -- -11.41829 -11.39412 -11.38799 -1.54126 -1.51163 Alpha occ. eigenvalues -- -1.31026 -1.18903 -1.16613 -1.02677 -0.99922 Alpha occ. eigenvalues -- -0.95871 -0.94409 -0.89508 -0.87772 -0.81383 Alpha occ. eigenvalues -- -0.77509 -0.76101 -0.72695 -0.72609 -0.69962 Alpha occ. eigenvalues -- -0.65437 -0.64832 -0.50381 -0.47400 Alpha virt. eigenvalues -- -0.02696 -0.01923 -0.01554 0.05431 0.06534 Alpha virt. eigenvalues -- 0.08678 0.10063 0.14942 0.17576 0.20136 Alpha virt. eigenvalues -- 0.21206 0.21587 0.27581 0.32794 0.34500 Alpha virt. eigenvalues -- 0.36078 0.37768 0.52959 0.55271 0.57388 Alpha virt. eigenvalues -- 0.59116 0.60256 0.61280 0.63125 0.64929 Alpha virt. eigenvalues -- 0.66611 0.67010 0.71066 0.73391 0.73874 Alpha virt. eigenvalues -- 0.74350 0.77930 0.82041 0.85385 0.85751 Alpha virt. eigenvalues -- 0.87822 0.89670 0.90102 0.92228 0.94077 Alpha virt. eigenvalues -- 0.94584 0.97372 1.01717 1.02167 1.04326 Alpha virt. eigenvalues -- 1.07129 1.08384 1.11268 1.12898 1.17733 Alpha virt. eigenvalues -- 1.23552 1.26638 1.29331 1.33168 1.39625 Alpha virt. eigenvalues -- 1.42098 1.44593 1.49185 1.54439 1.55804 Alpha virt. eigenvalues -- 1.56128 1.61669 1.63940 1.80188 1.88508 Alpha virt. eigenvalues -- 1.89349 1.92176 1.94882 1.95786 1.98246 Alpha virt. eigenvalues -- 2.00738 2.07701 2.11482 2.13331 2.15041 Alpha virt. eigenvalues -- 2.22420 2.26104 2.28482 2.30746 2.35636 Alpha virt. eigenvalues -- 2.40475 2.42179 2.45751 2.51626 2.53007 Alpha virt. eigenvalues -- 2.54203 2.59469 2.69271 2.74973 2.77593 Alpha virt. eigenvalues -- 2.83660 2.85324 2.90830 2.99224 3.02461 Alpha virt. eigenvalues -- 3.05523 3.15016 3.34183 3.62572 3.99235 Alpha virt. eigenvalues -- 4.22567 4.33890 4.37311 4.46287 4.58493 Alpha virt. eigenvalues -- 4.68102 5.00917 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.73191 -15.90240 -11.46299 -11.46019 -11.42245 1 1 N 1S 0.00000 0.99497 -0.00002 -0.00012 0.00001 2 2S 0.00000 0.02532 -0.00011 0.00049 -0.00010 3 2PX 0.00000 0.00016 0.00000 0.00003 0.00002 4 2PY 0.00000 0.00001 0.00000 -0.00002 -0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00000 6 3S -0.00003 -0.00322 0.00127 -0.00004 0.00022 7 3PX 0.00001 0.00076 -0.00051 0.00020 -0.00016 8 3PY 0.00005 -0.00002 0.00000 0.00011 -0.00007 9 3PZ 0.00000 0.00009 -0.00009 -0.00018 0.00000 10 4XX 0.00000 -0.00358 0.00000 -0.00083 0.00009 11 4YY 0.00000 -0.00342 -0.00004 0.00007 0.00004 12 4ZZ 0.00000 -0.00342 -0.00005 0.00020 -0.00003 13 4XY -0.00001 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 -0.00395 0.99544 -0.01618 17 2S 0.00001 0.00017 -0.00042 0.02756 -0.00066 18 2PX 0.00000 0.00019 0.00009 0.00112 0.00012 19 2PY -0.00001 0.00000 0.00000 0.00001 -0.00017 20 2PZ 0.00000 0.00001 0.00000 0.00009 -0.00001 21 3S -0.00011 0.00046 0.00478 -0.01498 0.00695 22 3PX 0.00006 0.00215 -0.00361 0.00282 -0.00262 23 3PY -0.00017 0.00008 0.00010 -0.00016 0.00170 24 3PZ 0.00000 0.00000 0.00005 -0.00015 0.00003 25 4XX 0.00000 0.00008 -0.00007 -0.00175 -0.00034 26 4YY -0.00001 -0.00003 0.00003 -0.00155 -0.00053 27 4ZZ 0.00000 -0.00006 -0.00011 -0.00217 -0.00011 28 4XY 0.00001 0.00000 0.00000 -0.00001 0.00010 29 4XZ 0.00000 0.00001 -0.00001 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S 0.00001 -0.00001 0.00005 0.01374 -0.00391 32 2S 0.00004 -0.00003 0.00010 0.00001 -0.00012 33 2PX 0.00000 -0.00002 0.00007 -0.00004 0.00001 34 2PY 0.00000 -0.00001 -0.00004 -0.00013 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00045 0.00070 -0.00604 0.00626 -0.00243 37 3PX 0.00015 -0.00044 0.00204 -0.00018 0.00091 38 3PY -0.00013 0.00059 -0.00258 0.00319 -0.00109 39 3PZ 0.00000 0.00001 0.00001 0.00002 0.00002 40 4XX 0.00000 -0.00005 0.00011 -0.00040 0.00006 41 4YY 0.00001 0.00003 0.00002 -0.00025 0.00014 42 4ZZ 0.00002 -0.00003 0.00003 -0.00020 0.00002 43 4XY 0.00001 -0.00003 -0.00002 -0.00008 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 46 4 C 1S -0.00001 -0.00001 0.00720 0.00011 -0.00037 47 2S -0.00001 -0.00003 -0.00023 0.00002 -0.00013 48 2PX -0.00001 -0.00002 0.00000 0.00001 -0.00002 49 2PY 0.00000 -0.00002 -0.00012 0.00001 -0.00003 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00084 -0.00037 0.00973 -0.00263 0.00192 52 3PX 0.00011 -0.00007 0.00267 -0.00078 0.00094 53 3PY 0.00020 -0.00004 0.00524 -0.00153 0.00094 54 3PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 55 4XX -0.00005 0.00001 -0.00045 0.00014 -0.00002 56 4YY -0.00002 -0.00001 -0.00029 0.00004 -0.00001 57 4ZZ -0.00003 -0.00002 -0.00024 0.00003 -0.00005 58 4XY 0.00004 0.00000 0.00016 0.00003 -0.00001 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.00001 0.99581 0.00385 -0.00022 62 2S 0.00038 -0.00002 0.02722 -0.00011 0.00002 63 2PX -0.00032 -0.00001 -0.00089 -0.00001 0.00000 64 2PY -0.00007 0.00000 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 66 3S 0.00015 0.00009 -0.01574 0.00287 -0.00282 67 3PX 0.00024 0.00024 -0.00985 0.00175 -0.00138 68 3PY 0.00100 0.00000 -0.00089 0.00019 -0.00069 69 3PZ 0.00000 0.00000 0.00009 -0.00001 0.00003 70 4XX -0.00014 -0.00003 -0.00071 -0.00002 0.00008 71 4YY -0.00001 0.00000 -0.00126 -0.00001 0.00006 72 4ZZ -0.00008 -0.00002 -0.00214 -0.00008 0.00003 73 4XY 0.00002 0.00000 0.00012 0.00000 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00001 0.00795 0.00013 0.02043 77 2S 0.00009 -0.00003 -0.00023 0.00004 0.00026 78 2PX 0.00005 -0.00002 0.00000 0.00001 -0.00015 79 2PY 0.00002 0.00002 0.00016 -0.00001 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00103 -0.00042 0.01070 -0.00280 0.00682 82 3PX 0.00010 -0.00011 0.00229 -0.00064 0.00219 83 3PY 0.00044 0.00002 -0.00577 0.00169 -0.00204 84 3PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 85 4XX -0.00008 0.00001 -0.00043 0.00014 -0.00049 86 4YY 0.00000 0.00000 -0.00035 0.00003 -0.00032 87 4ZZ 0.00000 -0.00002 -0.00024 0.00003 -0.00020 88 4XY -0.00005 0.00000 -0.00016 -0.00003 -0.00004 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00001 -0.00001 0.00005 0.01566 0.99534 92 2S -0.00004 -0.00003 0.00011 0.00004 0.02777 93 2PX -0.00002 -0.00002 0.00009 -0.00005 0.00006 94 2PY 0.00001 0.00001 0.00003 0.00013 -0.00041 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 3S 0.00039 0.00066 -0.00610 0.00642 -0.01576 97 3PX -0.00009 -0.00051 0.00192 -0.00002 0.00140 98 3PY -0.00027 -0.00054 0.00283 -0.00337 0.00320 99 3PZ 0.00000 0.00001 0.00002 0.00001 0.00005 100 4XX 0.00003 -0.00005 0.00010 -0.00041 -0.00157 101 4YY -0.00001 0.00002 0.00002 -0.00025 -0.00165 102 4ZZ -0.00001 -0.00003 0.00003 -0.00020 -0.00233 103 4XY -0.00001 0.00003 0.00002 0.00007 -0.00015 104 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 105 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 8 H 1S 0.00001 0.00003 -0.00009 -0.00002 -0.00023 107 2S 0.00007 0.00022 -0.00066 0.00061 0.00115 108 9 H 1S -0.00001 0.00000 0.00012 -0.00007 0.00000 109 2S -0.00002 0.00004 0.00157 -0.00035 0.00047 110 10 O 1S 0.99463 -0.00001 0.00004 -0.00002 0.00000 111 2S 0.02118 -0.00004 0.00128 -0.00008 -0.00001 112 2PX 0.00077 -0.00001 0.00021 -0.00001 -0.00001 113 2PY 0.00115 0.00000 0.00001 0.00000 -0.00001 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00414 0.00023 -0.00607 0.00060 -0.00013 116 3PX -0.00022 0.00008 -0.00288 0.00013 0.00005 117 3PY -0.00072 0.00000 -0.00013 -0.00002 0.00014 118 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 119 4XX -0.00415 -0.00001 -0.00049 -0.00005 -0.00001 120 4YY -0.00412 -0.00003 0.00065 -0.00004 0.00000 121 4ZZ -0.00393 -0.00003 0.00087 -0.00005 -0.00002 122 4XY 0.00003 0.00000 -0.00001 0.00000 0.00003 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00045 0.00000 0.00019 0.00000 -0.00003 126 2S -0.00025 0.00001 -0.00031 0.00005 0.00004 127 12 H 1S 0.00003 0.00000 0.00014 -0.00007 0.00005 128 2S -0.00005 0.00004 0.00148 -0.00033 0.00032 129 13 H 1S 0.00000 0.00003 -0.00008 -0.00002 -0.00003 130 2S -0.00003 0.00023 -0.00061 0.00057 -0.00025 131 14 H 1S -0.00001 0.00036 -0.00003 0.00000 -0.00002 132 2S -0.00001 0.00035 0.00001 -0.00002 0.00006 133 15 H 1S 0.00001 0.00036 -0.00003 0.00000 0.00001 134 2S 0.00000 0.00033 0.00002 0.00011 0.00006 135 16 H 1S 0.00000 0.00035 0.00000 -0.00006 -0.00001 136 2S 0.00000 0.00026 0.00008 0.00051 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -11.41829 -11.39412 -11.38799 -1.54126 -1.51163 1 1 N 1S 0.00001 -0.00001 -0.00002 -0.00506 -0.19351 2 2S -0.00009 -0.00005 -0.00005 0.01156 0.41262 3 2PX 0.00003 0.00001 0.00001 -0.00073 -0.00115 4 2PY 0.00001 -0.00001 0.00001 0.00000 0.00042 5 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00171 6 3S 0.00016 0.00022 0.00028 0.00487 0.42861 7 3PX -0.00018 -0.00015 -0.00018 0.00242 0.00089 8 3PY 0.00007 0.00016 -0.00018 0.00013 0.00050 9 3PZ -0.00001 0.00004 0.00004 0.00055 -0.00096 10 4XX 0.00010 -0.00002 -0.00002 0.00035 0.01028 11 4YY 0.00004 -0.00003 -0.00004 0.00056 0.01398 12 4ZZ -0.00003 -0.00003 -0.00003 0.00048 0.01301 13 4XY 0.00002 -0.00003 0.00003 -0.00002 -0.00008 14 4XZ 0.00001 0.00000 0.00000 0.00001 0.00010 15 4YZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 16 2 C 1S -0.01437 0.00028 0.00025 -0.00438 -0.06863 17 2S -0.00059 0.00000 -0.00001 0.00927 0.12779 18 2PX 0.00012 0.00001 0.00002 -0.00149 0.07423 19 2PY 0.00017 0.00002 -0.00002 -0.00007 0.00038 20 2PZ 0.00000 0.00000 0.00000 0.00011 0.00214 21 3S 0.00692 -0.00293 -0.00288 0.00142 0.04209 22 3PX -0.00260 0.00097 0.00087 0.01045 -0.00858 23 3PY -0.00170 -0.00075 0.00072 -0.00038 -0.00225 24 3PZ 0.00003 -0.00005 -0.00005 0.00002 0.00078 25 4XX -0.00035 0.00010 0.00010 0.00086 0.01993 26 4YY -0.00056 0.00010 0.00010 0.00028 -0.00209 27 4ZZ -0.00011 0.00002 0.00002 -0.00027 -0.00771 28 4XY -0.00011 -0.00005 0.00005 0.00004 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00063 30 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.99538 0.00038 -0.02028 -0.00459 -0.01946 32 2S 0.02780 -0.00010 -0.00084 0.00930 0.03759 33 2PX 0.00010 0.00002 0.00022 -0.00442 0.01562 34 2PY 0.00045 -0.00004 -0.00007 0.00332 0.01889 35 2PZ -0.00002 0.00000 0.00000 0.00001 0.00010 36 3S -0.01580 0.00170 0.00720 0.02158 0.01508 37 3PX 0.00146 -0.00085 -0.00215 -0.00765 0.00545 38 3PY -0.00323 0.00081 0.00196 -0.00036 0.00162 39 3PZ 0.00005 0.00001 0.00001 -0.00007 -0.00077 40 4XX -0.00158 -0.00002 -0.00054 0.00058 0.00128 41 4YY -0.00165 -0.00003 -0.00027 0.00014 0.00230 42 4ZZ -0.00233 -0.00006 -0.00011 -0.00024 -0.00176 43 4XY 0.00015 0.00000 -0.00005 -0.00020 0.00271 44 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 46 4 C 1S 0.01969 -0.00112 0.99544 -0.01804 -0.00417 47 2S 0.00021 -0.00007 0.02796 0.03499 0.00821 48 2PX -0.00015 0.00000 0.00031 -0.01648 0.00613 49 2PY -0.00004 -0.00003 0.00048 0.01951 0.00200 50 2PZ 0.00000 0.00000 0.00001 0.00014 -0.00006 51 3S 0.00692 -0.00220 -0.01551 0.00349 0.00629 52 3PX 0.00222 -0.00084 -0.00163 -0.02215 0.00170 53 3PY 0.00207 -0.00089 -0.00314 -0.00472 -0.00112 54 3PZ -0.00001 -0.00001 -0.00002 0.00003 0.00050 55 4XX -0.00046 0.00006 -0.00154 0.00249 0.00078 56 4YY -0.00032 0.00014 -0.00174 0.00288 -0.00009 57 4ZZ -0.00020 0.00001 -0.00236 -0.00153 -0.00034 58 4XY 0.00003 -0.00003 -0.00013 -0.00413 0.00035 59 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00003 0.00002 61 5 C 1S -0.00019 -0.00853 -0.00779 -0.08369 0.00036 62 2S 0.00002 -0.00045 -0.00041 0.15777 -0.00005 63 2PX -0.00001 -0.00009 -0.00008 -0.11134 0.00808 64 2PY 0.00000 -0.00013 0.00013 -0.00367 0.00016 65 2PZ 0.00000 0.00000 0.00000 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-0.03743 0.26179 -0.04866 -0.13891 0.20745 61 5 C 1S -0.04626 -0.00236 0.01276 0.00428 0.00497 62 2S -0.83398 -0.03243 0.19577 0.05195 0.06904 63 2PX -0.23765 -0.00441 0.06966 0.01226 0.02132 64 2PY -0.22386 -0.02147 -0.15761 -0.00319 -0.04779 65 2PZ -0.01192 0.04063 0.00600 -0.02581 -0.01672 66 3S 3.41729 0.21382 -0.80915 -0.42692 -0.39600 67 3PX 2.64910 0.08686 -0.73927 -0.16111 -0.24758 68 3PY 2.57645 0.11152 -1.22332 -0.33481 -0.45352 69 3PZ 0.02302 -0.14857 0.03159 -0.08603 -0.03976 70 4XX -0.10553 -0.00989 0.02082 0.01842 0.01210 71 4YY 0.02047 0.00604 -0.02389 -0.00243 -0.00698 72 4ZZ 0.00789 0.00238 0.02999 -0.01765 0.00046 73 4XY -0.05847 -0.00754 -0.06366 0.00049 -0.02523 74 4XZ -0.05218 0.56047 -0.06321 0.09267 0.09597 75 4YZ 0.00063 0.04297 0.10270 0.18612 -0.39156 76 6 C 1S 0.02498 -0.00043 -0.03700 -0.00590 -0.01299 77 2S 0.27213 -0.02192 -0.75622 -0.09222 -0.26265 78 2PX 0.16416 -0.01329 -0.04962 0.03032 -0.00609 79 2PY 0.07268 0.00667 0.23730 0.03122 0.08173 80 2PZ 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120 4YY 0.19082 0.00880 -0.04234 -0.02835 -0.02097 121 4ZZ -0.14029 -0.00027 0.08343 0.00747 0.02355 122 4XY 0.07106 0.00642 -0.02238 -0.01326 -0.00907 123 4XZ 0.03670 -0.41378 0.05102 -0.13515 -0.06272 124 4YZ 0.00122 0.00690 0.03673 0.05453 -0.14689 125 11 H 1S 0.38580 0.02472 -0.12329 -0.05948 -0.05423 126 2S 0.50428 0.04166 -0.08806 -0.06509 -0.04196 127 12 H 1S -0.36612 -0.02455 -0.44610 -0.06672 -0.15690 128 2S -0.62882 -0.05158 -0.72921 -0.08175 -0.24882 129 13 H 1S -0.08539 0.03643 0.61638 0.00759 0.15193 130 2S -0.16990 0.07239 1.00965 0.00601 0.25741 131 14 H 1S 0.03931 -0.00168 0.08232 -0.07375 0.04252 132 2S 0.01080 -0.01551 0.05662 -0.02885 0.02965 133 15 H 1S 0.06877 0.00648 0.09360 -0.02318 -0.05519 134 2S 0.01305 0.00020 0.04931 -0.00416 -0.02568 135 16 H 1S 0.16262 0.06311 0.04352 -0.07884 -0.00347 136 2S 0.15211 0.01282 -0.03268 0.01874 0.01109 91 92 93 94 95 V V V V V Eigenvalues -- 1.61669 1.63940 1.80188 1.88508 1.89349 1 1 N 1S -0.00172 -0.11908 -0.03731 0.00033 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136 2S -0.01607 0.00175 0.00286 -0.50501 0.00143 131 132 133 134 135 V V V V V Eigenvalues -- 4.33890 4.37311 4.46287 4.58493 4.68102 1 1 N 1S 0.02649 -0.00230 0.02299 0.00245 0.03990 2 2S -0.07406 -0.01273 0.11863 0.01913 -0.14509 3 2PX -0.06998 -0.00990 0.04690 0.00700 -0.05372 4 2PY 0.00274 -0.00335 -0.00247 -0.00224 0.00118 5 2PZ -0.00757 -0.00102 0.00205 0.00063 -0.00827 6 3S -0.26922 0.05546 -0.71561 -0.08500 -0.35082 7 3PX -0.03575 -0.02715 0.34643 0.03898 -0.05912 8 3PY -0.01916 0.02036 0.00557 0.05092 -0.00122 9 3PZ 0.02365 0.00175 0.01493 0.00149 0.01330 10 4XX 0.26112 0.02548 -0.14687 -0.02368 0.32479 11 4YY 0.05133 -0.00924 0.07735 0.00779 0.13453 12 4ZZ 0.06314 -0.01119 0.08985 0.01077 0.07232 13 4XY 0.00219 -0.01164 -0.00211 0.00099 0.00209 14 4XZ 0.00705 0.00104 -0.00608 -0.00066 0.00448 15 4YZ 0.00158 -0.00186 -0.00197 -0.00649 -0.00122 16 2 C 1S -0.24716 -0.04126 0.24514 0.03619 -0.25835 17 2S 1.73875 0.26389 -1.37479 -0.20142 1.61189 18 2PX -0.08994 0.00096 -0.07153 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0.00000 0.00000 0.00000 0.00137 125 11 H 1S -0.00081 0.00164 0.00000 0.00000 0.17399 126 2S -0.00079 0.00009 0.00000 0.00000 0.03783 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00002 0.00001 0.00000 0.00000 -0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.02646 127 12 H 1S 0.00001 0.20138 128 2S -0.00010 0.06617 0.05896 129 13 H 1S 0.00000 -0.00001 -0.00022 0.20367 130 2S 0.00000 -0.00033 -0.00077 0.07219 0.06826 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00016 134 2S 0.00000 0.00000 0.00000 0.00032 0.00129 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 136 2S 0.00000 0.00000 0.00000 0.00003 0.00024 131 132 133 134 135 131 14 H 1S 0.18111 132 2S 0.02910 0.01725 133 15 H 1S -0.00065 -0.00291 0.18151 134 2S -0.00287 -0.00187 0.03005 0.01875 135 16 H 1S -0.00076 -0.00328 -0.00079 -0.00362 0.18370 136 2S -0.00336 -0.00312 -0.00365 -0.00408 0.03180 136 136 2S 0.02185 Gross orbital populations: 1 1 1 N 1S 1.99543 2 2S 0.76490 3 2PX 0.84170 4 2PY 0.83997 5 2PZ 0.84018 6 3S 0.83192 7 3PX 0.52825 8 3PY 0.58366 9 3PZ 0.56947 10 4XX 0.01668 11 4YY 0.02617 12 4ZZ 0.02589 13 4XY 0.00965 14 4XZ 0.01310 15 4YZ 0.00822 16 2 C 1S 1.99647 17 2S 0.66080 18 2PX 0.53570 19 2PY 0.78728 20 2PZ 0.67033 21 3S 0.41253 22 3PX 0.06198 23 3PY 0.16993 24 3PZ 0.52709 25 4XX 0.02589 26 4YY 0.02970 27 4ZZ -0.01689 28 4XY 0.01475 29 4XZ 0.00453 30 4YZ 0.00917 31 3 C 1S 1.99664 32 2S 0.67287 33 2PX 0.75387 34 2PY 0.72512 35 2PZ 0.51320 36 3S 0.46333 37 3PX 0.27990 38 3PY 0.27146 39 3PZ 0.44441 40 4XX 0.02296 41 4YY 0.02724 42 4ZZ -0.01912 43 4XY 0.01746 44 4XZ 0.00769 45 4YZ 0.00509 46 4 C 1S 1.99659 47 2S 0.66859 48 2PX 0.73678 49 2PY 0.73722 50 2PZ 0.53905 51 3S 0.49407 52 3PX 0.22588 53 3PY 0.31226 54 3PZ 0.46614 55 4XX 0.02353 56 4YY 0.02790 57 4ZZ -0.01827 58 4XY 0.01651 59 4XZ 0.00544 60 4YZ 0.00364 61 5 C 1S 1.99688 62 2S 0.68484 63 2PX 0.63388 64 2PY 0.78795 65 2PZ 0.48653 66 3S 0.36574 67 3PX 0.03066 68 3PY 0.12911 69 3PZ 0.35615 70 4XX 0.03130 71 4YY 0.02319 72 4ZZ -0.02108 73 4XY 0.02531 74 4XZ 0.01946 75 4YZ 0.00717 76 6 C 1S 1.99656 77 2S 0.66317 78 2PX 0.72960 79 2PY 0.72832 80 2PZ 0.56019 81 3S 0.47957 82 3PX 0.26316 83 3PY 0.29916 84 3PZ 0.49682 85 4XX 0.02327 86 4YY 0.02851 87 4ZZ -0.01823 88 4XY 0.01641 89 4XZ 0.00529 90 4YZ 0.00374 91 7 C 1S 1.99664 92 2S 0.67359 93 2PX 0.75079 94 2PY 0.72713 95 2PZ 0.51171 96 3S 0.45993 97 3PX 0.28084 98 3PY 0.27787 99 3PZ 0.43895 100 4XX 0.02275 101 4YY 0.02765 102 4ZZ -0.01917 103 4XY 0.01717 104 4XZ 0.00797 105 4YZ 0.00520 106 8 H 1S 0.51637 107 2S 0.22804 108 9 H 1S 0.51550 109 2S 0.23158 110 10 O 1S 1.99532 111 2S 0.90088 112 2PX 0.83236 113 2PY 0.94960 114 2PZ 1.11607 115 3S 0.94261 116 3PX 0.51741 117 3PY 0.63721 118 3PZ 0.76666 119 4XX 0.02564 120 4YY 0.03024 121 4ZZ 0.00184 122 4XY 0.00773 123 4XZ 0.00406 124 4YZ 0.00151 125 11 H 1S 0.44447 126 2S 0.07483 127 12 H 1S 0.51119 128 2S 0.21038 129 13 H 1S 0.51582 130 2S 0.22748 131 14 H 1S 0.46517 132 2S 0.06262 133 15 H 1S 0.46525 134 2S 0.06275 135 16 H 1S 0.46680 136 2S 0.05904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.932557 0.149804 -0.052931 0.001402 0.000286 0.002236 2 C 0.149804 4.902659 0.540676 -0.050064 -0.024578 -0.051049 3 C -0.052931 0.540676 4.892655 0.548831 -0.039590 -0.031311 4 C 0.001402 -0.050064 0.548831 4.945541 0.555133 -0.051482 5 C 0.000286 -0.024578 -0.039590 0.555133 4.342000 0.535186 6 C 0.002236 -0.051049 -0.031311 -0.051482 0.535186 5.044043 7 C -0.048373 0.560447 -0.031344 -0.030355 -0.031306 0.513759 8 H -0.001310 -0.038239 0.001338 0.000183 0.000769 -0.007776 9 H -0.000077 0.001793 0.000269 0.002273 -0.026879 0.373121 10 O 0.000000 0.000008 0.002507 -0.053168 0.291932 -0.054135 11 H 0.000000 -0.000005 -0.000171 0.004549 -0.026309 -0.000384 12 H -0.000069 0.001945 -0.024194 0.371041 -0.021038 0.003075 13 H -0.000890 -0.041027 0.374053 -0.008695 0.001479 0.000119 14 H 0.306909 -0.022603 0.001599 0.000002 -0.000010 0.000182 15 H 0.306606 -0.022263 0.000642 0.000171 -0.000004 -0.000003 16 H 0.299030 -0.018243 -0.000901 -0.000025 0.000039 -0.000037 7 8 9 10 11 12 1 N -0.048373 -0.001310 -0.000077 0.000000 0.000000 -0.000069 2 C 0.560447 -0.038239 0.001793 0.000008 -0.000005 0.001945 3 C -0.031344 0.001338 0.000269 0.002507 -0.000171 -0.024194 4 C -0.030355 0.000183 0.002273 -0.053168 0.004549 0.371041 5 C -0.031306 0.000769 -0.026879 0.291932 -0.026309 -0.021038 6 C 0.513759 -0.007776 0.373121 -0.054135 -0.000384 0.003075 7 C 4.887047 0.371772 -0.020270 0.003941 0.000440 0.000027 8 H 0.371772 0.416420 -0.001162 -0.000029 -0.000005 0.000007 9 H -0.020270 -0.001162 0.416808 -0.001848 0.003123 -0.000073 10 O 0.003941 -0.000029 -0.001848 8.278325 0.262042 -0.000402 11 H 0.000440 -0.000005 0.003123 0.262042 0.276118 -0.000097 12 H 0.000027 0.000007 -0.000073 -0.000402 -0.000097 0.392683 13 H 0.001369 -0.000082 0.000007 -0.000036 0.000002 -0.001328 14 H 0.001622 0.002409 -0.000005 0.000000 0.000000 0.000001 15 H 0.001229 -0.000061 0.000002 0.000000 0.000000 -0.000003 16 H -0.001000 0.000171 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 N -0.000890 0.306909 0.306606 0.299030 2 C -0.041027 -0.022603 -0.022263 -0.018243 3 C 0.374053 0.001599 0.000642 -0.000901 4 C -0.008695 0.000002 0.000171 -0.000025 5 C 0.001479 -0.000010 -0.000004 0.000039 6 C 0.000119 0.000182 -0.000003 -0.000037 7 C 0.001369 0.001622 0.001229 -0.001000 8 H -0.000082 0.002409 -0.000061 0.000171 9 H 0.000007 -0.000005 0.000002 0.000001 10 O -0.000036 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 12 H -0.001328 0.000001 -0.000003 0.000000 13 H 0.416313 -0.000063 0.001764 0.000311 14 H -0.000063 0.256559 -0.008302 -0.010518 15 H 0.001764 -0.008302 0.260364 -0.012134 16 H 0.000311 -0.010518 -0.012134 0.269145 Mulliken charges: 1 1 N -0.895180 2 C 0.110737 3 C -0.182127 4 C -0.235337 5 C 0.442890 6 C -0.275544 7 C -0.179008 8 H 0.255593 9 H 0.252918 10 O -0.729135 11 H 0.480696 12 H 0.278424 13 H 0.256703 14 H 0.472217 15 H 0.471992 16 H 0.474160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.523189 2 C 0.110737 3 C 0.074577 4 C 0.043087 5 C 0.442890 6 C -0.022626 7 C 0.076585 10 O -0.248439 Electronic spatial extent (au): = 977.9294 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3581 Y= 1.5426 Z= 0.0893 Tot= 9.4848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9349 YY= -33.7557 ZZ= -47.3319 XY= -5.5995 XZ= 0.1461 YZ= 0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.4059 YY= -5.4148 ZZ= -18.9911 XY= -5.5995 XZ= 0.1461 YZ= 0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.1669 YYY= 1.1060 ZZZ= 1.7764 XYY= 2.4368 XXY= 19.9390 XXZ= 0.4497 XZZ= 8.4625 YZZ= -0.3469 YYZ= -1.2802 XYZ= -0.0584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.7152 YYYY= -247.9811 ZZZZ= -49.9904 XXXY= -66.9303 XXXZ= 0.4581 YYYX= -2.4928 YYYZ= -0.0123 ZZZX= 4.9894 ZZZY= 0.0048 XXYY= -136.8025 XXZZ= -130.0004 YYZZ= -64.2912 XXYZ= 0.2588 YYXZ= -4.2456 ZZXY= -1.9500 N-N= 3.548363763859D+02 E-N=-1.542758751157D+03 KE= 3.599723452857D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.731906 29.145021 2 O -15.902402 22.076844 3 O -11.462987 16.009475 4 O -11.460191 16.003302 5 O -11.422453 16.003729 6 O -11.418291 16.003538 7 O -11.394118 16.002752 8 O -11.387985 16.002838 9 O -1.541258 2.511015 10 O -1.511627 1.800600 11 O -1.310259 1.543774 12 O -1.189034 1.562962 13 O -1.166135 1.747427 14 O -1.026775 1.392184 15 O -0.999222 1.663029 16 O -0.958713 1.369987 17 O -0.944091 1.460998 18 O -0.895076 1.235743 19 O -0.877723 1.782024 20 O -0.813830 1.581548 21 O -0.775087 1.357467 22 O -0.761007 1.241797 23 O -0.726948 1.615586 24 O -0.726093 1.627838 25 O -0.699623 1.868966 26 O -0.654367 1.610324 27 O -0.648321 1.325744 28 O -0.503809 1.052386 29 O -0.474003 1.387272 30 V -0.026959 1.159454 31 V -0.019225 1.333053 32 V -0.015541 0.984304 33 V 0.054312 0.938418 34 V 0.065336 1.013882 35 V 0.086782 1.056586 36 V 0.100629 1.073384 37 V 0.149416 0.927008 38 V 0.175759 1.019900 39 V 0.201360 1.088420 40 V 0.212061 1.720026 41 V 0.215868 1.683514 42 V 0.275812 1.827045 43 V 0.327939 1.462867 44 V 0.345003 1.532334 45 V 0.360781 1.502397 46 V 0.377679 1.787306 47 V 0.529593 1.930055 48 V 0.552710 1.785547 49 V 0.573880 1.978912 50 V 0.591162 2.033298 51 V 0.602562 1.931970 52 V 0.612800 2.224053 53 V 0.631251 2.036370 54 V 0.649290 2.249316 55 V 0.666114 2.110591 56 V 0.670103 1.844636 57 V 0.710664 2.620682 58 V 0.733912 2.285677 59 V 0.738738 2.255792 60 V 0.743501 2.331913 61 V 0.779296 2.206465 62 V 0.820412 2.567201 63 V 0.853848 2.495291 64 V 0.857512 2.273909 65 V 0.878224 2.408060 66 V 0.896705 3.222798 67 V 0.901015 3.180238 68 V 0.922285 2.824959 69 V 0.940767 2.883223 70 V 0.945842 2.828798 71 V 0.973720 2.710663 72 V 1.017165 2.748685 73 V 1.021666 2.942458 74 V 1.043255 2.652088 75 V 1.071288 2.716039 76 V 1.083842 2.654798 77 V 1.112684 3.474995 78 V 1.128978 2.571814 79 V 1.177332 2.928694 80 V 1.235522 2.455572 81 V 1.266382 2.533157 82 V 1.293311 2.448795 83 V 1.331682 2.410218 84 V 1.396246 2.998357 85 V 1.420976 2.549407 86 V 1.445926 2.690405 87 V 1.491845 2.545389 88 V 1.544390 2.641260 89 V 1.558037 2.647375 90 V 1.561276 2.656497 91 V 1.616686 2.694223 92 V 1.639405 2.792853 93 V 1.801881 3.026410 94 V 1.885079 3.163117 95 V 1.893489 2.823169 96 V 1.921764 3.215306 97 V 1.948823 3.166657 98 V 1.957865 3.114094 99 V 1.982455 3.183834 100 V 2.007375 3.035907 101 V 2.077009 3.365933 102 V 2.114824 3.560837 103 V 2.133313 3.509256 104 V 2.150409 3.232754 105 V 2.224199 3.718919 106 V 2.261042 3.539085 107 V 2.284817 3.509006 108 V 2.307458 3.482585 109 V 2.356359 3.605576 110 V 2.404750 3.763965 111 V 2.421790 3.678034 112 V 2.457505 3.572748 113 V 2.516261 3.872053 114 V 2.530069 3.792418 115 V 2.542031 3.803292 116 V 2.594685 3.881368 117 V 2.692710 3.758176 118 V 2.749733 4.217368 119 V 2.775926 4.095571 120 V 2.836598 3.961685 121 V 2.853242 4.575601 122 V 2.908296 4.574752 123 V 2.992237 4.552430 124 V 3.024615 4.612672 125 V 3.055233 4.665568 126 V 3.150162 4.816356 127 V 3.341833 5.047040 128 V 3.625719 5.304942 129 V 3.992353 10.153994 130 V 4.225673 10.638934 131 V 4.338905 10.173312 132 V 4.373105 10.198012 133 V 4.462867 10.523690 134 V 4.584928 10.190708 135 V 4.681021 10.333058 136 V 5.009175 10.620151 Total kinetic energy from orbitals= 3.599723452857D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: N-protonated 4-aminophenol Storage needed: 56408 in NPA, 74663 in NBO ( 33552992 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99961 -15.73331 2 N 1 S Val( 2S) 1.38348 -1.03025 3 N 1 S Ryd( 3S) 0.00005 1.54089 4 N 1 S Ryd( 4S) 0.00000 3.93706 5 N 1 px Val( 2p) 1.41509 -0.56598 6 N 1 px Ryd( 3p) 0.00091 0.73669 7 N 1 py Val( 2p) 1.49277 -0.59251 8 N 1 py Ryd( 3p) 0.00267 0.88048 9 N 1 pz Val( 2p) 1.49077 -0.59014 10 N 1 pz Ryd( 3p) 0.00030 0.82947 11 N 1 dxy Ryd( 3d) 0.00104 2.12736 12 N 1 dxz Ryd( 3d) 0.00160 1.95150 13 N 1 dyz Ryd( 3d) 0.00114 2.17897 14 N 1 dx2y2 Ryd( 3d) 0.00114 2.33338 15 N 1 dz2 Ryd( 3d) 0.00115 2.20946 16 C 2 S Cor( 1S) 1.99878 -11.31020 17 C 2 S Val( 2S) 0.84883 -0.30885 18 C 2 S Ryd( 3S) 0.00089 1.00986 19 C 2 S Ryd( 4S) 0.00008 4.34627 20 C 2 px Val( 2p) 0.76144 -0.13620 21 C 2 px Ryd( 3p) 0.00538 1.14187 22 C 2 py Val( 2p) 1.12231 -0.23711 23 C 2 py Ryd( 3p) 0.00522 0.92157 24 C 2 pz Val( 2p) 1.20460 -0.30038 25 C 2 pz Ryd( 3p) 0.00445 0.70600 26 C 2 dxy Ryd( 3d) 0.00100 2.57048 27 C 2 dxz Ryd( 3d) 0.00038 2.01793 28 C 2 dyz Ryd( 3d) 0.00105 2.04600 29 C 2 dx2y2 Ryd( 3d) 0.00229 2.57746 30 C 2 dz2 Ryd( 3d) 0.00073 2.43258 31 C 3 S Cor( 1S) 1.99900 -11.25664 32 C 3 S Val( 2S) 0.95478 -0.33043 33 C 3 S Ryd( 3S) 0.00082 1.29149 34 C 3 S Ryd( 4S) 0.00003 4.19089 35 C 3 px Val( 2p) 1.11653 -0.20711 36 C 3 px Ryd( 3p) 0.00659 0.85655 37 C 3 py Val( 2p) 1.15158 -0.20620 38 C 3 py Ryd( 3p) 0.00557 1.10861 39 C 3 pz Val( 2p) 0.96568 -0.22090 40 C 3 pz Ryd( 3p) 0.00138 0.68410 41 C 3 dxy Ryd( 3d) 0.00143 2.53579 42 C 3 dxz Ryd( 3d) 0.00095 2.03189 43 C 3 dyz Ryd( 3d) 0.00073 1.97950 44 C 3 dx2y2 Ryd( 3d) 0.00103 2.58212 45 C 3 dz2 Ryd( 3d) 0.00076 2.47070 46 C 4 S Cor( 1S) 1.99902 -11.23113 47 C 4 S Val( 2S) 0.96636 -0.32170 48 C 4 S Ryd( 3S) 0.00096 1.21081 49 C 4 S Ryd( 4S) 0.00003 4.31652 50 C 4 px Val( 2p) 1.08297 -0.16800 51 C 4 px Ryd( 3p) 0.00722 0.92600 52 C 4 py Val( 2p) 1.17608 -0.19721 53 C 4 py Ryd( 3p) 0.00662 1.11869 54 C 4 pz Val( 2p) 1.01448 -0.20934 55 C 4 pz Ryd( 3p) 0.00133 0.70754 56 C 4 dxy Ryd( 3d) 0.00136 2.58015 57 C 4 dxz Ryd( 3d) 0.00067 2.05788 58 C 4 dyz Ryd( 3d) 0.00073 1.98717 59 C 4 dx2y2 Ryd( 3d) 0.00116 2.58426 60 C 4 dz2 Ryd( 3d) 0.00076 2.47889 61 C 5 S Cor( 1S) 1.99879 -11.31737 62 C 5 S Val( 2S) 0.83304 -0.25806 63 C 5 S Ryd( 3S) 0.00163 1.19363 64 C 5 S Ryd( 4S) 0.00010 4.13918 65 C 5 px Val( 2p) 0.76670 -0.09534 66 C 5 px Ryd( 3p) 0.00897 1.00375 67 C 5 py Val( 2p) 1.07050 -0.16723 68 C 5 py Ryd( 3p) 0.00544 0.98555 69 C 5 pz Val( 2p) 0.86879 -0.18073 70 C 5 pz Ryd( 3p) 0.00110 0.72710 71 C 5 dxy Ryd( 3d) 0.00216 2.65303 72 C 5 dxz Ryd( 3d) 0.00313 2.09237 73 C 5 dyz Ryd( 3d) 0.00078 2.05812 74 C 5 dx2y2 Ryd( 3d) 0.00264 2.60372 75 C 5 dz2 Ryd( 3d) 0.00084 2.51250 76 C 6 S Cor( 1S) 1.99901 -11.23773 77 C 6 S Val( 2S) 0.96299 -0.32786 78 C 6 S Ryd( 3S) 0.00084 1.23863 79 C 6 S Ryd( 4S) 0.00004 4.28167 80 C 6 px Val( 2p) 1.08870 -0.18336 81 C 6 px Ryd( 3p) 0.00656 0.89226 82 C 6 py Val( 2p) 1.17204 -0.20147 83 C 6 py Ryd( 3p) 0.00596 1.14312 84 C 6 pz Val( 2p) 1.06165 -0.22809 85 C 6 pz Ryd( 3p) 0.00134 0.70200 86 C 6 dxy Ryd( 3d) 0.00134 2.57457 87 C 6 dxz Ryd( 3d) 0.00060 2.04753 88 C 6 dyz Ryd( 3d) 0.00075 1.98381 89 C 6 dx2y2 Ryd( 3d) 0.00113 2.58079 90 C 6 dz2 Ryd( 3d) 0.00076 2.47717 91 C 7 S Cor( 1S) 1.99900 -11.26059 92 C 7 S Val( 2S) 0.95302 -0.33301 93 C 7 S Ryd( 3S) 0.00085 1.27935 94 C 7 S Ryd( 4S) 0.00003 4.19215 95 C 7 px Val( 2p) 1.11054 -0.20875 96 C 7 px Ryd( 3p) 0.00645 0.85188 97 C 7 py Val( 2p) 1.15479 -0.21027 98 C 7 py Ryd( 3p) 0.00581 1.10601 99 C 7 pz Val( 2p) 0.96036 -0.22252 100 C 7 pz Ryd( 3p) 0.00124 0.67884 101 C 7 dxy Ryd( 3d) 0.00141 2.53375 102 C 7 dxz Ryd( 3d) 0.00094 2.02769 103 C 7 dyz Ryd( 3d) 0.00077 1.97639 104 C 7 dx2y2 Ryd( 3d) 0.00104 2.57520 105 C 7 dz2 Ryd( 3d) 0.00077 2.46218 106 H 8 S Val( 1S) 0.74603 0.02878 107 H 8 S Ryd( 2S) 0.00051 0.55438 108 H 9 S Val( 1S) 0.74144 0.05754 109 H 9 S Ryd( 2S) 0.00050 0.59440 110 O 10 S Cor( 1S) 1.99975 -20.52080 111 O 10 S Val( 2S) 1.65270 -1.26849 112 O 10 S Ryd( 3S) 0.00018 2.46915 113 O 10 S Ryd( 4S) 0.00003 3.40744 114 O 10 px Val( 2p) 1.48016 -0.51363 115 O 10 px Ryd( 3p) 0.00156 1.26601 116 O 10 py Val( 2p) 1.69131 -0.56712 117 O 10 py Ryd( 3p) 0.00188 1.43146 118 O 10 pz Val( 2p) 1.89102 -0.62111 119 O 10 pz Ryd( 3p) 0.00216 1.10722 120 O 10 dxy Ryd( 3d) 0.00159 2.40712 121 O 10 dxz Ryd( 3d) 0.00125 2.14047 122 O 10 dyz Ryd( 3d) 0.00141 1.90280 123 O 10 dx2y2 Ryd( 3d) 0.00244 2.83032 124 O 10 dz2 Ryd( 3d) 0.00126 2.47174 125 H 11 S Val( 1S) 0.48175 0.18307 126 H 11 S Ryd( 2S) 0.00087 0.64185 127 H 12 S Val( 1S) 0.72280 0.09060 128 H 12 S Ryd( 2S) 0.00060 0.59776 129 H 13 S Val( 1S) 0.74478 0.03379 130 H 13 S Ryd( 2S) 0.00052 0.55457 131 H 14 S Val( 1S) 0.51666 0.05892 132 H 14 S Ryd( 2S) 0.00091 0.51979 133 H 15 S Val( 1S) 0.51563 0.06043 134 H 15 S Ryd( 2S) 0.00096 0.51888 135 H 16 S Val( 1S) 0.51517 0.06350 136 H 16 S Ryd( 2S) 0.00110 0.50346 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.79172 1.99961 5.78211 0.01001 7.79172 C 2 0.04258 1.99878 3.93718 0.02146 5.95742 C 3 -0.20686 1.99900 4.18857 0.01929 6.20686 C 4 -0.25975 1.99902 4.23990 0.02082 6.25975 C 5 0.43538 1.99879 3.53904 0.02679 5.56462 C 6 -0.30371 1.99901 4.28538 0.01932 6.30371 C 7 -0.19700 1.99900 4.17870 0.01931 6.19700 H 8 0.25346 0.00000 0.74603 0.00051 0.74654 H 9 0.25806 0.00000 0.74144 0.00050 0.74194 O 10 -0.72870 1.99975 6.71520 0.01374 8.72870 H 11 0.51738 0.00000 0.48175 0.00087 0.48262 H 12 0.27661 0.00000 0.72280 0.00060 0.72339 H 13 0.25470 0.00000 0.74478 0.00052 0.74530 H 14 0.48243 0.00000 0.51666 0.00091 0.51757 H 15 0.48341 0.00000 0.51563 0.00096 0.51659 H 16 0.48373 0.00000 0.51517 0.00110 0.51627 ======================================================================= * Total * 1.00000 15.99296 41.85034 0.15670 58.00000 Natural Population -------------------------------------------------------- Core 15.99296 ( 99.9560% of 16) Valence 41.85034 ( 99.6437% of 42) Natural Minimal Basis 57.84330 ( 99.7298% of 58) Natural Rydberg Basis 0.15670 ( 0.2702% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.40)3d( 0.01) C 2 [core]2S( 0.85)2p( 3.09)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.27)3p( 0.02) C 5 [core]2S( 0.83)2p( 2.71)3p( 0.02)3d( 0.01) C 6 [core]2S( 0.96)2p( 3.32)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.74) O 10 [core]2S( 1.65)2p( 5.06)3p( 0.01)3d( 0.01) H 11 1S( 0.48) H 12 1S( 0.72) H 13 1S( 0.74) H 14 1S( 0.52) H 15 1S( 0.52) H 16 1S( 0.52) 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 55.00462 2.99538 8 17 0 4 3 3 0.48 2(2) 1.90 55.00462 2.99538 8 17 0 4 3 3 0.48 3(1) 1.80 54.90072 3.09928 8 16 0 5 3 3 0.48 4(2) 1.80 54.90072 3.09928 8 16 0 5 3 3 0.48 5(1) 1.70 55.41600 2.58400 8 17 0 4 2 3 0.48 6(2) 1.70 55.44072 2.55928 8 17 0 4 2 3 0.48 7(3) 1.70 55.41600 2.58400 8 17 0 4 2 3 0.48 8(4) 1.70 55.44072 2.55928 8 17 0 4 2 3 0.48 9(1) 1.60 56.19714 1.80286 8 18 0 3 1 3 0.41 10(2) 1.60 56.65766 1.34234 8 19 0 2 0 3 0.44 11(3) 1.60 56.03761 1.96239 8 18 0 3 1 3 0.48 12(4) 1.60 56.19714 1.80286 8 18 0 3 1 3 0.41 13(5) 1.60 56.65766 1.34234 8 19 0 2 0 3 0.44 14(6) 1.60 56.03761 1.96239 8 18 0 3 1 3 0.48 15(7) 1.60 56.19714 1.80286 8 18 0 3 1 3 0.41 16(8) 1.60 56.65766 1.34234 8 19 0 2 0 3 0.44 17(9) 1.60 56.03761 1.96239 8 18 0 3 1 3 0.48 18(1) 1.50 56.18119 1.81881 8 18 0 3 0 4 0.72 19(2) 1.50 56.18119 1.81881 8 18 0 3 0 4 0.72 20(1) 1.60 56.65766 1.34234 8 19 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99298 ( 99.956% of 16) Valence Lewis 40.66468 ( 96.821% of 42) ================== ============================ Total Lewis 56.65766 ( 97.686% of 58) ----------------------------------------------------- Valence non-Lewis 1.24655 ( 2.149% of 58) Rydberg non-Lewis 0.09579 ( 0.165% of 58) ================== ============================ Total non-Lewis 1.34234 ( 2.314% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99417) BD ( 1) N 1 - C 2 ( 66.55%) 0.8158* N 1 s( 32.09%)p 2.11( 67.85%)d 0.00( 0.06%) 0.0000 0.5665 0.0021 0.0012 -0.8235 0.0107 -0.0024 0.0003 -0.0148 -0.0008 0.0000 0.0012 0.0000 0.0208 -0.0116 ( 33.45%) 0.5784* C 2 s( 22.62%)p 3.41( 77.12%)d 0.01( 0.26%) -0.0001 0.4751 -0.0215 -0.0055 0.8775 0.0302 0.0025 0.0003 0.0141 0.0002 0.0002 0.0027 0.0000 0.0442 -0.0251 2. (1.99363) BD ( 1) N 1 - H 14 ( 74.27%) 0.8618* N 1 s( 22.60%)p 3.42( 77.30%)d 0.00( 0.10%) -0.0001 0.4754 0.0003 -0.0005 0.3307 0.0126 0.7452 -0.0065 -0.3289 -0.0004 0.0177 -0.0083 -0.0168 -0.0152 -0.0087 ( 25.73%) 0.5072* H 14 s(100.00%) 1.0000 -0.0028 3. (1.99327) BD ( 1) N 1 - H 15 ( 74.36%) 0.8623* N 1 s( 22.58%)p 3.42( 77.32%)d 0.00( 0.10%) -0.0001 0.4752 -0.0001 -0.0004 0.3371 0.0121 -0.6608 0.0055 -0.4720 -0.0009 -0.0160 -0.0120 0.0212 -0.0110 -0.0019 ( 25.64%) 0.5064* H 15 s(100.00%) 1.0000 -0.0033 4. (1.99170) BD ( 1) N 1 - H 16 ( 74.52%) 0.8632* N 1 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.10%) -0.0001 0.4762 -0.0025 -0.0002 0.3130 0.0104 -0.0818 0.0007 0.8170 0.0034 -0.0019 0.0195 -0.0044 0.0024 0.0237 ( 25.48%) 0.5048* H 16 s(100.00%) 1.0000 -0.0052 5. (1.97762) BD ( 1) C 2 - C 3 ( 51.50%) 0.7176* C 2 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) -0.0002 0.6210 0.0054 0.0016 -0.3339 0.0088 -0.7084 -0.0130 0.0068 -0.0001 0.0172 -0.0005 -0.0012 -0.0186 -0.0128 ( 48.50%) 0.6964* C 3 s( 33.73%)p 1.96( 66.17%)d 0.00( 0.09%) 0.0000 0.5807 -0.0127 -0.0003 0.4210 0.0368 0.6950 0.0048 -0.0066 -0.0010 0.0225 -0.0002 -0.0004 -0.0133 -0.0161 6. (1.97774) BD ( 1) C 2 - C 7 ( 51.36%) 0.7167* C 2 s( 38.71%)p 1.58( 61.21%)d 0.00( 0.08%) -0.0002 0.6222 0.0048 0.0017 -0.3385 0.0085 0.7051 0.0136 0.0055 0.0000 -0.0175 -0.0005 0.0012 -0.0182 -0.0125 ( 48.64%) 0.6974* C 7 s( 34.02%)p 1.94( 65.89%)d 0.00( 0.09%) 0.0000 0.5831 -0.0122 0.0002 0.4253 0.0365 -0.6904 -0.0042 -0.0076 -0.0010 -0.0225 -0.0002 0.0005 -0.0129 -0.0160 7. (1.74617) BD ( 2) C 2 - C 7 ( 59.25%) 0.7697* C 2 s( 0.02%)p99.99( 99.95%)d 1.43( 0.03%) 0.0000 -0.0144 -0.0010 0.0002 -0.0083 0.0009 0.0008 0.0004 0.9993 -0.0294 0.0002 -0.0121 0.0122 0.0000 0.0008 ( 40.75%) 0.6384* C 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0001 0.0039 -0.0007 0.0000 0.0034 -0.0003 -0.0056 -0.0006 0.9994 -0.0049 -0.0002 0.0043 -0.0326 -0.0002 -0.0008 8. (1.97489) BD ( 1) C 3 - C 4 ( 51.12%) 0.7150* C 3 s( 35.89%)p 1.78( 64.03%)d 0.00( 0.08%) -0.0002 0.5990 -0.0078 0.0016 -0.7990 -0.0200 -0.0151 -0.0367 0.0011 0.0001 -0.0042 0.0000 -0.0001 0.0237 -0.0156 ( 48.88%) 0.6991* C 4 s( 35.07%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5920 -0.0151 -0.0002 0.8039 0.0255 -0.0107 -0.0385 -0.0020 0.0000 0.0039 -0.0001 0.0000 0.0253 -0.0153 9. (1.69076) BD ( 2) C 3 - C 4 ( 48.24%) 0.6945* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0049 0.0006 0.0005 0.0050 -0.0004 0.0023 -0.0009 0.9992 -0.0247 0.0004 -0.0256 0.0164 -0.0001 -0.0005 ( 51.76%) 0.7195* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0022 0.0002 -0.0001 0.0041 -0.0002 -0.0024 0.0006 0.9993 -0.0185 0.0001 0.0244 0.0201 0.0001 0.0002 10. (1.98154) BD ( 1) C 3 - H 13 ( 62.70%) 0.7918* C 3 s( 30.32%)p 2.30( 69.58%)d 0.00( 0.10%) 0.0003 -0.5504 -0.0160 0.0010 -0.4265 0.0255 0.7164 -0.0062 0.0032 -0.0007 0.0236 0.0003 -0.0005 0.0113 0.0165 ( 37.30%) 0.6107* H 13 s(100.00%) -1.0000 -0.0013 11. (1.97754) BD ( 1) C 4 - C 5 ( 49.82%) 0.7059* C 4 s( 33.84%)p 1.95( 66.06%)d 0.00( 0.10%) 0.0000 0.5817 -0.0068 0.0021 -0.4175 -0.0421 0.6961 0.0025 0.0047 0.0003 -0.0221 -0.0001 0.0004 -0.0154 -0.0165 ( 50.18%) 0.7084* C 5 s( 36.23%)p 1.76( 63.68%)d 0.00( 0.09%) -0.0003 0.6018 0.0069 0.0020 0.3780 -0.0284 -0.7021 -0.0138 -0.0038 0.0001 -0.0232 -0.0002 0.0003 -0.0153 -0.0131 12. (1.98070) BD ( 1) C 4 - H 12 ( 63.77%) 0.7986* C 4 s( 31.05%)p 2.22( 68.86%)d 0.00( 0.09%) 0.0003 -0.5570 -0.0161 0.0016 0.4191 -0.0103 0.7160 -0.0134 -0.0012 0.0002 -0.0222 0.0001 0.0002 0.0112 0.0158 ( 36.23%) 0.6019* H 12 s(100.00%) -1.0000 -0.0016 13. (1.98243) BD ( 1) C 5 - C 6 ( 49.86%) 0.7061* C 5 s( 37.54%)p 1.66( 62.36%)d 0.00( 0.09%) -0.0001 0.6127 0.0091 0.0015 0.3436 -0.0183 0.7107 0.0118 -0.0027 0.0000 0.0223 -0.0001 -0.0003 -0.0161 -0.0129 ( 50.14%) 0.7081* C 6 s( 34.32%)p 1.91( 65.58%)d 0.00( 0.10%) -0.0001 0.5858 -0.0052 0.0026 -0.4197 -0.0411 -0.6914 -0.0007 0.0050 0.0003 0.0224 -0.0002 -0.0004 -0.0140 -0.0163 14. (1.60519) BD ( 2) C 5 - C 6 ( 42.43%) 0.6514* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0025 0.0003 0.0005 0.0048 -0.0004 -0.0007 -0.0002 0.9990 -0.0299 0.0001 0.0286 0.0159 -0.0002 -0.0006 ( 57.57%) 0.7588* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0026 0.0000 -0.0003 0.0044 0.0003 0.0023 -0.0003 0.9993 -0.0232 0.0000 0.0074 -0.0274 0.0000 0.0005 15. (1.99552) BD ( 1) C 5 - O 10 ( 33.29%) 0.5770* C 5 s( 25.98%)p 2.84( 73.68%)d 0.01( 0.34%) -0.0002 0.5090 -0.0275 -0.0062 -0.8570 -0.0399 -0.0243 -0.0131 0.0029 0.0002 0.0038 -0.0002 0.0000 0.0511 -0.0278 ( 66.71%) 0.8168* O 10 s( 35.41%)p 1.82( 64.47%)d 0.00( 0.12%) 0.0000 0.5951 0.0024 0.0015 0.7994 0.0016 0.0748 -0.0035 -0.0020 0.0000 0.0173 -0.0001 0.0000 0.0238 -0.0183 16. (1.97405) BD ( 1) C 6 - C 7 ( 49.17%) 0.7012* C 6 s( 35.20%)p 1.84( 64.71%)d 0.00( 0.09%) -0.0002 0.5931 -0.0145 -0.0004 0.8031 0.0256 0.0133 0.0355 -0.0020 0.0001 -0.0033 0.0000 0.0000 0.0250 -0.0154 ( 50.83%) 0.7130* C 7 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.08%) -0.0002 0.5969 -0.0089 0.0012 -0.8005 -0.0206 0.0097 0.0369 0.0004 0.0001 0.0044 0.0000 0.0001 0.0237 -0.0158 17. (1.98142) BD ( 1) C 6 - H 9 ( 62.86%) 0.7928* C 6 s( 30.43%)p 2.28( 69.48%)d 0.00( 0.09%) -0.0003 0.5514 0.0150 -0.0020 -0.4189 0.0145 0.7204 -0.0091 0.0016 -0.0003 -0.0224 -0.0001 0.0002 -0.0123 -0.0160 ( 37.14%) 0.6094* H 9 s(100.00%) 1.0000 0.0013 18. (1.98147) BD ( 1) C 7 - H 8 ( 62.63%) 0.7914* C 7 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.10%) -0.0003 0.5500 0.0163 -0.0010 0.4191 -0.0251 0.7211 -0.0075 0.0005 0.0007 0.0234 -0.0003 -0.0006 -0.0120 -0.0165 ( 37.37%) 0.6113* H 8 s(100.00%) 1.0000 0.0012 19. (1.98915) BD ( 1) O 10 - H 11 ( 75.98%) 0.8717* O 10 s( 21.84%)p 3.57( 78.01%)d 0.01( 0.15%) -0.0002 0.4673 -0.0067 0.0009 -0.4197 -0.0313 0.7765 -0.0027 0.0019 0.0001 -0.0089 0.0000 0.0001 -0.0322 -0.0191 ( 24.02%) 0.4901* H 11 s(100.00%) 1.0000 -0.0034 20. (1.99961) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99878) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 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 22. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99880) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99901) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99900) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99975) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.98196) LP ( 1) O 10 s( 42.70%)p 1.34( 57.23%)d 0.00( 0.07%) -0.0002 0.6535 0.0022 -0.0015 -0.4275 -0.0027 -0.6241 0.0042 0.0012 0.0000 -0.0222 0.0000 0.0001 0.0073 0.0113 29. (1.89375) LP ( 2) O 10 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0005 0.0002 0.0001 -0.0029 -0.0001 0.0006 0.0000 -0.9993 0.0084 0.0000 -0.0251 -0.0272 -0.0001 0.0001 30. (0.00279) RY*( 1) N 1 s( 0.00%)p 1.00( 92.75%)d 0.08( 7.25%) 0.0000 0.0001 -0.0005 0.0007 -0.0003 -0.0025 -0.0153 -0.9630 0.0002 0.0016 0.2681 -0.0031 -0.0211 -0.0071 -0.0091 31. (0.00105) RY*( 2) N 1 s( 0.00%)p 1.00( 23.75%)d 3.21( 76.25%) 0.0000 0.0011 0.0014 0.0033 -0.0014 -0.0471 0.0001 0.0033 0.0235 0.4845 -0.0043 -0.8591 0.0393 -0.0552 -0.1409 32. (0.00019) RY*( 3) N 1 s( 9.53%)p 8.96( 85.45%)d 0.53( 5.02%) 0.0000 -0.0203 0.3016 -0.0628 -0.0045 0.9017 0.0004 -0.0013 0.0049 -0.2035 0.0080 -0.1807 0.0173 -0.0426 0.1241 33. (0.00004) RY*( 4) N 1 s( 0.74%)p94.79( 69.71%)d40.18( 29.55%) 34. (0.00002) RY*( 5) N 1 s( 71.28%)p 0.08( 5.71%)d 0.32( 23.01%) 35. (0.00001) RY*( 6) N 1 s( 0.00%)p 1.00( 7.66%)d12.06( 92.34%) 36. (0.00002) RY*( 7) N 1 s( 0.30%)p 9.18( 2.80%)d99.99( 96.90%) 37. (0.00000) RY*( 8) N 1 s( 99.64%)p 0.00( 0.35%)d 0.00( 0.02%) 38. (0.00000) RY*( 9) N 1 s( 14.13%)p 0.51( 7.18%)d 5.57( 78.69%) 39. (0.00000) RY*(10) N 1 s( 4.42%)p 1.12( 4.94%)d20.49( 90.63%) 40. (0.00513) RY*( 1) C 2 s( 8.32%)p10.04( 83.55%)d 0.98( 8.12%) 0.0000 -0.0210 0.2862 -0.0296 0.0024 0.9105 -0.0001 0.0352 -0.0032 -0.0723 0.0046 -0.0157 0.0007 -0.2808 0.0461 41. (0.00507) RY*( 2) C 2 s( 0.05%)p99.99( 96.35%)d74.64( 3.60%) 0.0000 -0.0001 0.0219 0.0006 0.0002 0.0304 0.0138 -0.9810 0.0004 0.0039 -0.1894 0.0003 0.0082 -0.0056 0.0047 42. (0.00334) RY*( 3) C 2 s( 0.97%)p99.38( 96.76%)d 2.33( 2.27%) 0.0000 -0.0003 0.0987 0.0015 0.0022 0.0401 0.0000 0.0073 0.0308 0.9823 0.0017 0.1446 -0.0097 -0.0242 0.0333 43. (0.00119) RY*( 4) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 -0.0001 0.0011 0.0006 -0.0001 -0.0001 0.0019 -0.0086 0.0121 -0.0135 0.0014 0.0221 -0.9996 -0.0009 0.0004 44. (0.00036) RY*( 5) C 2 s( 27.95%)p 0.59( 16.43%)d 1.99( 55.62%) 0.0000 0.0190 0.5225 -0.0784 0.0586 -0.3971 -0.0007 0.0118 -0.0008 -0.0547 -0.0380 -0.0568 0.0006 -0.6812 0.2959 45. (0.00020) RY*( 6) C 2 s( 0.10%)p37.39( 3.66%)d99.99( 96.24%) 0.0000 -0.0002 0.0311 -0.0034 -0.0031 0.0103 -0.0276 0.1888 0.0005 -0.0089 -0.9771 0.0498 -0.0018 0.0728 0.0011 46. (0.00019) RY*( 7) C 2 s( 3.81%)p 0.68( 2.58%)d24.60( 93.62%) 0.0000 0.0019 0.1946 -0.0134 -0.0030 -0.0255 0.0017 -0.0091 0.0069 -0.1580 0.0627 0.9584 0.0237 0.1095 0.0343 47. (0.00014) RY*( 8) C 2 s( 58.52%)p 0.00( 0.24%)d 0.70( 41.24%) 0.0000 0.0051 0.6683 -0.3721 -0.0165 -0.0427 0.0015 -0.0009 -0.0024 -0.0184 0.0558 -0.2178 -0.0046 0.6013 0.0131 48. (0.00003) RY*( 9) C 2 s( 95.40%)p 0.00( 0.16%)d 0.05( 4.44%) 49. (0.00001) RY*(10) C 2 s( 4.97%)p 0.12( 0.59%)d19.00( 94.44%) 50. (0.00508) RY*( 1) C 3 s( 0.14%)p99.99( 96.52%)d23.82( 3.34%) 0.0000 0.0062 0.0352 -0.0113 -0.0091 -0.7376 0.0389 0.6476 0.0007 0.0135 -0.1613 0.0102 0.0089 -0.0839 -0.0138 51. (0.00384) RY*( 2) C 3 s( 0.98%)p99.28( 97.73%)d 1.30( 1.28%) 0.0000 -0.0142 0.0904 0.0383 0.0370 -0.6608 0.0271 -0.7338 -0.0017 -0.0135 0.1087 -0.0121 -0.0091 -0.0275 -0.0040 52. (0.00179) RY*( 3) C 3 s( 0.06%)p99.99( 46.21%)d99.99( 53.73%) 0.0000 0.0003 0.0222 0.0115 -0.0016 0.0014 -0.0007 0.0296 -0.0262 -0.6786 -0.0007 -0.6179 -0.3943 -0.0021 0.0057 53. (0.00045) RY*( 4) C 3 s( 1.31%)p37.47( 49.19%)d37.71( 49.50%) 0.0000 0.0004 0.1133 0.0170 -0.0011 0.0134 0.0037 -0.0023 0.0014 0.7012 -0.0357 -0.6934 -0.1134 -0.0047 0.0050 54. (0.00027) RY*( 5) C 3 s( 94.92%)p 0.02( 1.54%)d 0.04( 3.54%) 0.0000 0.0055 0.9728 0.0529 -0.0146 0.0992 0.0162 0.0319 0.0002 -0.0638 -0.0384 0.0984 0.0164 -0.1463 0.0503 55. (0.00010) RY*( 6) C 3 s( 0.90%)p 1.89( 1.69%)d99.99( 97.41%) 56. (0.00002) RY*( 7) C 3 s( 99.23%)p 0.00( 0.20%)d 0.01( 0.57%) 57. (0.00001) RY*( 8) C 3 s( 2.11%)p 1.35( 2.86%)d44.93( 95.02%) 58. (0.00002) RY*( 9) C 3 s( 0.32%)p 0.11( 0.03%)d99.99( 99.65%) 59. (0.00000) RY*(10) C 3 s( 0.08%)p56.81( 4.32%)d99.99( 95.60%) 60. (0.00598) RY*( 1) C 4 s( 0.52%)p99.99( 96.47%)d 5.76( 3.01%) 0.0000 -0.0118 0.0612 0.0365 -0.0062 -0.6523 -0.0336 -0.7335 0.0003 0.0063 -0.1601 0.0011 0.0011 0.0660 0.0092 61. (0.00437) RY*( 2) C 4 s( 0.27%)p99.99( 99.13%)d 2.25( 0.60%) 0.0000 -0.0059 0.0492 0.0154 -0.0480 0.7511 0.0215 -0.6515 0.0007 -0.0036 -0.0696 -0.0023 0.0030 -0.0342 0.0044 62. (0.00087) RY*( 3) C 4 s( 0.03%)p99.99( 77.23%)d99.99( 22.74%) 0.0000 -0.0002 0.0149 0.0112 -0.0001 0.0074 0.0005 0.0018 0.0085 0.8787 0.0072 0.4489 -0.1602 0.0035 -0.0102 63. (0.00047) RY*( 4) C 4 s( 0.13%)p99.99( 21.47%)d99.99( 78.40%) 0.0000 0.0001 0.0350 0.0077 0.0007 -0.0009 0.0009 -0.0001 -0.0159 -0.4631 -0.0013 0.7227 -0.5114 -0.0062 -0.0108 64. (0.00036) RY*( 5) C 4 s( 90.18%)p 0.01( 0.91%)d 0.10( 8.91%) 0.0000 0.0035 0.9457 0.0867 0.0277 -0.0069 0.0109 0.0903 0.0002 0.0045 -0.1202 -0.0326 0.0206 -0.2646 -0.0561 65. (0.00008) RY*( 6) C 4 s( 10.47%)p 0.07( 0.76%)d 8.48( 88.78%) 66. (0.00003) RY*( 7) C 4 s( 0.29%)p 4.67( 1.37%)d99.99( 98.33%) 67. (0.00001) RY*( 8) C 4 s( 96.90%)p 0.00( 0.08%)d 0.03( 3.02%) 68. (0.00001) RY*( 9) C 4 s( 1.08%)p 2.61( 2.81%)d89.17( 96.11%) 69. (0.00002) RY*(10) C 4 s( 0.17%)p 0.65( 0.11%)d99.99( 99.72%) 70. (0.00792) RY*( 1) C 5 s( 1.06%)p92.81( 97.95%)d 0.95( 1.00%) 0.0000 0.0442 0.0727 -0.0575 -0.0178 0.8134 -0.0193 0.5631 0.0005 -0.0011 0.0725 -0.0045 -0.0009 0.0670 0.0147 71. (0.00418) RY*( 2) C 5 s( 5.09%)p17.59( 89.58%)d 1.05( 5.33%) 0.0000 -0.0164 0.2250 0.0046 -0.0184 -0.5373 -0.0097 0.7789 -0.0007 -0.0037 -0.0410 0.0179 -0.0003 -0.2233 0.0376 72. (0.00315) RY*( 3) C 5 s( 0.00%)p 1.00( 2.34%)d41.81( 97.66%) 0.0000 0.0005 -0.0003 0.0065 0.0000 0.0134 0.0000 -0.0117 -0.0344 -0.1479 0.0035 0.9812 0.1167 0.0056 -0.0094 73. (0.00165) RY*( 4) C 5 s( 38.25%)p 0.11( 4.14%)d 1.51( 57.60%) 0.0000 0.0056 0.6174 -0.0355 -0.0292 0.0350 -0.0214 -0.1972 -0.0002 -0.0022 0.7073 -0.0038 0.0056 -0.2664 0.0688 74. (0.00093) RY*( 5) C 5 s( 0.05%)p 5.33( 0.28%)d99.99( 99.67%) 0.0000 0.0007 0.0226 -0.0023 -0.0017 0.0077 0.0003 -0.0105 0.0111 -0.0495 -0.0218 0.1109 -0.9918 -0.0168 0.0048 75. (0.00086) RY*( 6) C 5 s( 23.00%)p 0.31( 7.05%)d 3.04( 69.95%) 0.0000 0.0184 0.4683 -0.1016 -0.0456 0.1773 0.0215 -0.1909 -0.0005 -0.0068 -0.6708 -0.0028 0.0379 -0.4710 0.1622 76. (0.00025) RY*( 7) C 5 s( 0.07%)p99.99( 97.46%)d35.76( 2.47%) 0.0000 0.0002 -0.0166 0.0204 -0.0006 0.0006 -0.0003 0.0007 -0.0257 -0.9869 0.0068 -0.1534 0.0315 -0.0120 0.0023 77. (0.00011) RY*( 8) C 5 s( 38.57%)p 0.04( 1.45%)d 1.56( 59.98%) 0.0000 -0.0084 0.4889 -0.3829 0.0312 -0.1127 0.0064 -0.0080 -0.0007 -0.0259 -0.1575 -0.0037 0.0028 0.7580 0.0191 78. (0.00002) RY*( 9) C 5 s( 91.26%)p 0.00( 0.08%)d 0.09( 8.65%) 79. (0.00001) RY*(10) C 5 s( 2.89%)p 0.02( 0.07%)d33.54( 97.04%) 80. (0.00528) RY*( 1) C 6 s( 0.47%)p99.99( 95.90%)d 7.74( 3.63%) 0.0000 -0.0129 0.0583 0.0336 -0.0124 -0.4865 0.0289 0.8493 0.0005 0.0065 0.1834 0.0012 -0.0014 0.0493 0.0136 81. (0.00391) RY*( 2) C 6 s( 0.21%)p99.99( 99.65%)d 0.65( 0.14%) 0.0000 -0.0066 0.0437 0.0137 -0.0421 0.8679 -0.0312 0.4904 -0.0001 -0.0078 0.0241 -0.0030 -0.0029 -0.0278 0.0045 82. (0.00089) RY*( 3) C 6 s( 0.04%)p99.99( 63.60%)d99.99( 36.36%) 0.0000 -0.0002 0.0160 0.0117 -0.0002 0.0097 -0.0006 -0.0009 0.0206 0.7972 -0.0078 0.5590 0.2257 0.0039 -0.0107 83. (0.00043) RY*( 4) C 6 s( 0.19%)p99.99( 33.69%)d99.99( 66.12%) 0.0000 0.0001 0.0429 0.0080 0.0011 -0.0037 -0.0009 -0.0004 -0.0032 -0.5804 0.0018 0.6090 0.5386 -0.0121 -0.0092 84. (0.00035) RY*( 5) C 6 s( 89.77%)p 0.01( 0.59%)d 0.11( 9.63%) 0.0000 0.0031 0.9410 0.1104 0.0274 -0.0209 -0.0116 -0.0664 -0.0002 0.0144 0.0210 -0.0365 -0.0277 -0.3039 -0.0375 85. (0.00006) RY*( 6) C 6 s( 16.47%)p 0.02( 0.31%)d 5.05( 83.22%) 86. (0.00001) RY*( 7) C 6 s( 86.76%)p 0.00( 0.27%)d 0.15( 12.97%) 87. (0.00002) RY*( 8) C 6 s( 0.01%)p 1.00( 2.76%)d35.22( 97.23%) 88. (0.00002) RY*( 9) C 6 s( 5.17%)p 0.66( 3.42%)d17.70( 91.41%) 89. (0.00001) RY*(10) C 6 s( 0.97%)p 0.11( 0.11%)d99.99( 98.93%) 90. (0.00513) RY*( 1) C 7 s( 0.08%)p99.99( 96.27%)d44.73( 3.65%) 0.0000 -0.0080 -0.0154 0.0227 0.0143 0.6305 0.0350 0.7507 0.0010 -0.0130 -0.1717 -0.0113 0.0096 0.0819 0.0085 91. (0.00391) RY*( 2) C 7 s( 1.21%)p80.91( 98.04%)d 0.61( 0.74%) 0.0000 -0.0131 0.1014 0.0409 0.0360 -0.7631 -0.0316 0.6290 0.0003 -0.0131 -0.0745 -0.0156 0.0107 -0.0384 -0.0078 92. (0.00192) RY*( 3) C 7 s( 0.05%)p99.99( 40.83%)d99.99( 59.12%) 0.0000 0.0006 0.0207 0.0097 -0.0016 0.0069 0.0008 -0.0318 0.0132 -0.6380 -0.0003 -0.6482 0.4135 -0.0004 0.0070 93. (0.00056) RY*( 4) C 7 s( 0.69%)p79.83( 55.07%)d64.13( 44.24%) 0.0000 0.0003 0.0819 0.0136 -0.0009 0.0112 -0.0029 -0.0003 0.0102 0.7419 0.0260 -0.6549 0.1132 -0.0030 0.0036 94. (0.00028) RY*( 5) C 7 s( 95.91%)p 0.02( 1.46%)d 0.03( 2.63%) 0.0000 0.0058 0.9778 0.0549 -0.0163 0.0986 -0.0153 -0.0480 -0.0004 -0.0455 0.0013 0.0724 -0.0132 -0.1384 0.0419 95. (0.00009) RY*( 6) C 7 s( 0.72%)p 2.00( 1.44%)d99.99( 97.83%) 96. (0.00002) RY*( 7) C 7 s( 99.76%)p 0.00( 0.17%)d 0.00( 0.07%) 97. (0.00002) RY*( 8) C 7 s( 1.29%)p 2.28( 2.94%)d74.15( 95.77%) 98. (0.00001) RY*( 9) C 7 s( 0.29%)p 0.10( 0.03%)d99.99( 99.68%) 99. (0.00000) RY*(10) C 7 s( 0.04%)p93.22( 4.06%)d99.99( 95.89%) 100. (0.00051) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 101. (0.00050) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 102. (0.00208) RY*( 1) O 10 s( 0.02%)p99.99( 97.37%)d99.99( 2.61%) 0.0000 0.0001 0.0117 0.0082 -0.0001 0.0019 0.0002 0.0252 0.0049 0.9864 0.0054 0.1599 -0.0224 0.0010 0.0006 103. (0.00197) RY*( 2) O 10 s( 2.85%)p32.63( 93.12%)d 1.41( 4.03%) 0.0000 0.0041 0.1605 0.0526 -0.0043 0.0969 0.0076 0.9597 -0.0001 -0.0275 0.1966 -0.0041 -0.0010 0.0192 0.0356 104. (0.00007) RY*( 3) O 10 s( 24.78%)p 2.20( 54.58%)d 0.83( 20.64%) 105. (0.00004) RY*( 4) O 10 s( 56.46%)p 0.63( 35.36%)d 0.14( 8.18%) 106. (0.00003) RY*( 5) O 10 s( 45.52%)p 0.16( 7.21%)d 1.04( 47.26%) 107. (0.00001) RY*( 6) O 10 s( 54.49%)p 0.16( 8.55%)d 0.68( 36.96%) 108. (0.00000) RY*( 7) O 10 s( 0.00%)p 1.00( 2.62%)d37.14( 97.37%) 109. (0.00001) RY*( 8) O 10 s( 0.01%)p 1.00( 0.12%)d99.99( 99.87%) 110. (0.00001) RY*( 9) O 10 s( 15.19%)p 0.06( 0.96%)d 5.52( 83.85%) 111. (0.00001) RY*(10) O 10 s( 0.71%)p 0.74( 0.53%)d99.99( 98.76%) 112. (0.00088) RY*( 1) H 11 s(100.00%) 0.0034 1.0000 113. (0.00060) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 114. (0.00052) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 115. (0.00092) RY*( 1) H 14 s(100.00%) 0.0028 1.0000 116. (0.00096) RY*( 1) H 15 s(100.00%) 0.0033 1.0000 117. (0.00111) RY*( 1) H 16 s(100.00%) 0.0052 1.0000 118. (0.02513) BD*( 1) N 1 - C 2 ( 33.45%) 0.5784* N 1 s( 32.09%)p 2.11( 67.85%)d 0.00( 0.06%) 0.0000 -0.5665 -0.0021 -0.0012 0.8235 -0.0107 0.0024 -0.0003 0.0148 0.0008 0.0000 -0.0012 0.0000 -0.0208 0.0116 ( 66.55%) -0.8158* C 2 s( 22.62%)p 3.41( 77.12%)d 0.01( 0.26%) 0.0001 -0.4751 0.0215 0.0055 -0.8775 -0.0302 -0.0025 -0.0003 -0.0141 -0.0002 -0.0002 -0.0027 0.0000 -0.0442 0.0251 119. (0.00503) BD*( 1) N 1 - H 14 ( 25.73%) 0.5072* N 1 s( 22.60%)p 3.42( 77.30%)d 0.00( 0.10%) 0.0001 -0.4754 -0.0003 0.0005 -0.3307 -0.0126 -0.7452 0.0065 0.3289 0.0004 -0.0177 0.0083 0.0168 0.0152 0.0087 ( 74.27%) -0.8618* H 14 s(100.00%) -1.0000 0.0028 120. (0.00604) BD*( 1) N 1 - H 15 ( 25.64%) 0.5064* N 1 s( 22.58%)p 3.42( 77.32%)d 0.00( 0.10%) 0.0001 -0.4752 0.0001 0.0004 -0.3371 -0.0121 0.6608 -0.0055 0.4720 0.0009 0.0160 0.0120 -0.0212 0.0110 0.0019 ( 74.36%) -0.8623* H 15 s(100.00%) -1.0000 0.0033 121. (0.01026) BD*( 1) N 1 - H 16 ( 25.48%) 0.5048* N 1 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.10%) 0.0001 -0.4762 0.0025 0.0002 -0.3130 -0.0104 0.0818 -0.0007 -0.8170 -0.0034 0.0019 -0.0195 0.0044 -0.0024 -0.0237 ( 74.52%) -0.8632* H 16 s(100.00%) -1.0000 0.0052 122. (0.01952) BD*( 1) C 2 - C 3 ( 48.50%) 0.6964* C 2 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) 0.0002 -0.6210 -0.0054 -0.0016 0.3339 -0.0088 0.7084 0.0130 -0.0068 0.0001 -0.0172 0.0005 0.0012 0.0186 0.0128 ( 51.50%) -0.7176* C 3 s( 33.73%)p 1.96( 66.17%)d 0.00( 0.09%) 0.0000 -0.5807 0.0127 0.0003 -0.4210 -0.0368 -0.6950 -0.0048 0.0066 0.0010 -0.0225 0.0002 0.0004 0.0133 0.0161 123. (0.01920) BD*( 1) C 2 - C 7 ( 48.64%) 0.6974* C 2 s( 38.71%)p 1.58( 61.21%)d 0.00( 0.08%) 0.0002 -0.6222 -0.0048 -0.0017 0.3385 -0.0085 -0.7051 -0.0136 -0.0055 0.0000 0.0175 0.0005 -0.0012 0.0182 0.0125 ( 51.36%) -0.7167* C 7 s( 34.02%)p 1.94( 65.89%)d 0.00( 0.09%) 0.0000 -0.5831 0.0122 -0.0002 -0.4253 -0.0365 0.6904 0.0042 0.0076 0.0010 0.0225 0.0002 -0.0005 0.0129 0.0160 124. (0.42073) BD*( 2) C 2 - C 7 ( 40.75%) 0.6384* C 2 s( 0.02%)p99.99( 99.95%)d 1.43( 0.03%) 0.0000 0.0144 0.0010 -0.0002 0.0083 -0.0009 -0.0008 -0.0004 -0.9993 0.0294 -0.0002 0.0121 -0.0122 0.0000 -0.0008 ( 59.25%) -0.7697* C 7 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0001 -0.0039 0.0007 0.0000 -0.0034 0.0003 0.0056 0.0006 -0.9994 0.0049 0.0002 -0.0043 0.0326 0.0002 0.0008 125. (0.01053) BD*( 1) C 3 - C 4 ( 48.88%) 0.6991* C 3 s( 35.89%)p 1.78( 64.03%)d 0.00( 0.08%) 0.0002 -0.5990 0.0078 -0.0016 0.7990 0.0200 0.0151 0.0367 -0.0011 -0.0001 0.0042 0.0000 0.0001 -0.0237 0.0156 ( 51.12%) -0.7150* C 4 s( 35.07%)p 1.85( 64.85%)d 0.00( 0.09%) 0.0001 -0.5920 0.0151 0.0002 -0.8039 -0.0255 0.0107 0.0385 0.0020 0.0000 -0.0039 0.0001 0.0000 -0.0253 0.0153 126. (0.29160) BD*( 2) C 3 - C 4 ( 51.76%) 0.7195* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0049 0.0006 0.0005 0.0050 -0.0004 0.0023 -0.0009 0.9992 -0.0247 0.0004 -0.0256 0.0164 -0.0001 -0.0005 ( 48.24%) -0.6945* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0022 0.0002 -0.0001 0.0041 -0.0002 -0.0024 0.0006 0.9993 -0.0185 0.0001 0.0244 0.0201 0.0001 0.0002 127. (0.00905) BD*( 1) C 3 - H 13 ( 37.30%) 0.6107* C 3 s( 30.32%)p 2.30( 69.58%)d 0.00( 0.10%) -0.0003 0.5504 0.0160 -0.0010 0.4265 -0.0255 -0.7164 0.0062 -0.0032 0.0007 -0.0236 -0.0003 0.0005 -0.0113 -0.0165 ( 62.70%) -0.7918* H 13 s(100.00%) 1.0000 0.0013 128. (0.02125) BD*( 1) C 4 - C 5 ( 50.18%) 0.7084* C 4 s( 33.84%)p 1.95( 66.06%)d 0.00( 0.10%) 0.0000 0.5817 -0.0068 0.0021 -0.4175 -0.0421 0.6961 0.0025 0.0047 0.0003 -0.0221 -0.0001 0.0004 -0.0154 -0.0165 ( 49.82%) -0.7059* C 5 s( 36.23%)p 1.76( 63.68%)d 0.00( 0.09%) -0.0003 0.6018 0.0069 0.0020 0.3780 -0.0284 -0.7021 -0.0138 -0.0038 0.0001 -0.0232 -0.0002 0.0003 -0.0153 -0.0131 129. (0.00816) BD*( 1) C 4 - H 12 ( 36.23%) 0.6019* C 4 s( 31.05%)p 2.22( 68.86%)d 0.00( 0.09%) -0.0003 0.5570 0.0161 -0.0016 -0.4191 0.0103 -0.7160 0.0134 0.0012 -0.0002 0.0222 -0.0001 -0.0002 -0.0112 -0.0158 ( 63.77%) -0.7986* H 12 s(100.00%) 1.0000 0.0016 130. (0.02321) BD*( 1) C 5 - C 6 ( 50.14%) 0.7081* C 5 s( 37.54%)p 1.66( 62.36%)d 0.00( 0.09%) -0.0001 0.6127 0.0091 0.0015 0.3436 -0.0183 0.7107 0.0118 -0.0027 0.0000 0.0223 -0.0001 -0.0003 -0.0161 -0.0129 ( 49.86%) -0.7061* C 6 s( 34.32%)p 1.91( 65.58%)d 0.00( 0.10%) -0.0001 0.5858 -0.0052 0.0026 -0.4197 -0.0411 -0.6914 -0.0007 0.0050 0.0003 0.0224 -0.0002 -0.0004 -0.0140 -0.0163 131. (0.32729) BD*( 2) C 5 - C 6 ( 57.57%) 0.7588* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0025 0.0003 0.0005 0.0048 -0.0004 -0.0007 -0.0002 0.9990 -0.0299 0.0001 0.0286 0.0159 -0.0002 -0.0006 ( 42.43%) -0.6514* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0026 0.0000 -0.0003 0.0044 0.0003 0.0023 -0.0003 0.9993 -0.0232 0.0000 0.0074 -0.0274 0.0000 0.0005 132. (0.01514) BD*( 1) C 5 - O 10 ( 66.71%) 0.8168* C 5 s( 25.98%)p 2.84( 73.68%)d 0.01( 0.34%) -0.0002 0.5090 -0.0275 -0.0062 -0.8570 -0.0399 -0.0243 -0.0131 0.0029 0.0002 0.0038 -0.0002 0.0000 0.0511 -0.0278 ( 33.29%) -0.5770* O 10 s( 35.41%)p 1.82( 64.47%)d 0.00( 0.12%) 0.0000 0.5951 0.0024 0.0015 0.7994 0.0016 0.0748 -0.0035 -0.0020 0.0000 0.0173 -0.0001 0.0000 0.0238 -0.0183 133. (0.01147) BD*( 1) C 6 - C 7 ( 50.83%) 0.7130* C 6 s( 35.20%)p 1.84( 64.71%)d 0.00( 0.09%) -0.0002 0.5931 -0.0145 -0.0004 0.8031 0.0256 0.0133 0.0355 -0.0020 0.0001 -0.0033 0.0000 0.0000 0.0250 -0.0154 ( 49.17%) -0.7012* C 7 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.08%) -0.0002 0.5969 -0.0089 0.0012 -0.8005 -0.0206 0.0097 0.0369 0.0004 0.0001 0.0044 0.0000 0.0001 0.0237 -0.0158 134. (0.00875) BD*( 1) C 6 - H 9 ( 37.14%) 0.6094* C 6 s( 30.43%)p 2.28( 69.48%)d 0.00( 0.09%) 0.0003 -0.5514 -0.0150 0.0020 0.4189 -0.0145 -0.7204 0.0091 -0.0016 0.0003 0.0224 0.0001 -0.0002 0.0123 0.0160 ( 62.86%) -0.7928* H 9 s(100.00%) -1.0000 -0.0013 135. (0.00887) BD*( 1) C 7 - H 8 ( 37.37%) 0.6113* C 7 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.10%) 0.0003 -0.5500 -0.0163 0.0010 -0.4191 0.0251 -0.7211 0.0075 -0.0005 -0.0007 -0.0234 0.0003 0.0006 0.0120 0.0165 ( 62.63%) -0.7914* H 8 s(100.00%) -1.0000 -0.0012 136. (0.00532) BD*( 1) O 10 - H 11 ( 24.02%) 0.4901* O 10 s( 21.84%)p 3.57( 78.01%)d 0.01( 0.15%) 0.0002 -0.4673 0.0067 -0.0009 0.4197 0.0313 -0.7765 0.0027 -0.0019 -0.0001 0.0089 0.0000 -0.0001 0.0322 0.0191 ( 75.98%) -0.8717* H 11 s(100.00%) -1.0000 0.0034 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 ( 1) N 1 - H 14 112.3 66.5 112.0 65.1 1.3 -- -- -- 3. BD ( 1) N 1 - H 15 122.8 296.7 122.5 298.1 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 89.4 241.7 89.5 245.7 4.1 90.5 56.8 4.9 6. BD ( 1) C 2 - C 7 89.4 118.8 89.6 114.7 4.1 90.6 303.6 4.8 7. BD ( 2) C 2 - C 7 89.4 118.8 179.6 350.8 90.9 0.4 296.6 90.2 8. BD ( 1) C 3 - C 4 89.9 180.0 89.9 183.6 3.6 90.1 356.6 3.4 9. BD ( 2) C 3 - C 4 89.9 180.0 0.3 17.4 90.2 179.7 155.0 90.2 11. BD ( 1) C 4 - C 5 89.7 120.1 89.7 123.3 3.2 90.3 296.0 4.1 13. BD ( 1) C 5 - C 6 90.3 60.4 90.2 65.8 5.4 89.6 236.3 4.0 14. BD ( 2) C 5 - C 6 90.3 60.4 0.3 348.4 90.2 179.7 202.6 90.1 15. BD ( 1) C 5 - O 10 89.8 184.1 89.8 182.4 1.7 -- -- -- 16. BD ( 1) C 6 - C 7 90.1 0.4 90.1 3.4 3.0 90.0 176.8 3.6 19. BD ( 1) O 10 - H 11 89.9 114.8 89.9 120.2 5.4 -- -- -- 28. LP ( 1) O 10 -- -- 89.9 235.2 -- -- -- -- 29. LP ( 2) O 10 -- -- 179.8 169.9 -- -- -- -- 124. BD*( 2) C 2 - C 7 89.4 118.8 179.6 350.8 90.9 0.4 296.6 90.2 126. BD*( 2) C 3 - C 4 89.9 180.0 0.3 17.4 90.2 179.7 155.0 90.2 131. BD*( 2) C 5 - C 6 90.3 60.4 0.3 348.4 90.2 179.7 202.6 90.1 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) N 1 - C 2 / 50. RY*( 1) C 3 1.03 2.43 0.045 1. BD ( 1) N 1 - C 2 / 90. RY*( 1) C 7 0.97 2.47 0.044 1. BD ( 1) N 1 - C 2 /119. BD*( 1) N 1 - H 14 0.54 1.66 0.027 1. BD ( 1) N 1 - C 2 /120. BD*( 1) N 1 - H 15 0.54 1.67 0.027 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - H 16 0.51 1.67 0.026 1. BD ( 1) N 1 - C 2 /122. BD*( 1) C 2 - C 3 0.57 1.88 0.029 1. BD ( 1) N 1 - C 2 /123. BD*( 1) C 2 - C 7 0.61 1.88 0.030 1. BD ( 1) N 1 - C 2 /125. BD*( 1) C 3 - C 4 1.46 1.91 0.047 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 6 - C 7 1.49 1.90 0.048 2. BD ( 1) N 1 - H 14 / 41. RY*( 2) C 2 1.59 2.09 0.051 2. BD ( 1) N 1 - H 14 /118. BD*( 1) N 1 - C 2 0.61 1.47 0.027 2. BD ( 1) N 1 - H 14 /122. BD*( 1) C 2 - C 3 2.99 1.79 0.066 3. BD ( 1) N 1 - H 15 / 41. RY*( 2) C 2 1.18 2.09 0.044 3. BD ( 1) N 1 - H 15 / 42. RY*( 3) C 2 0.73 1.85 0.033 3. BD ( 1) N 1 - H 15 /118. BD*( 1) N 1 - C 2 0.61 1.47 0.027 3. BD ( 1) N 1 - H 15 /123. BD*( 1) C 2 - C 7 2.60 1.79 0.061 3. BD ( 1) N 1 - H 15 /124. BD*( 2) C 2 - C 7 0.90 1.09 0.032 4. BD ( 1) N 1 - H 16 / 42. RY*( 3) C 2 1.97 1.85 0.054 4. BD ( 1) N 1 - H 16 /118. BD*( 1) N 1 - C 2 0.63 1.47 0.027 4. BD ( 1) N 1 - H 16 /123. BD*( 1) C 2 - C 7 0.51 1.79 0.027 4. BD ( 1) N 1 - H 16 /124. BD*( 2) C 2 - C 7 2.74 1.09 0.055 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) N 1 1.27 2.09 0.046 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 1.11 2.43 0.046 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 2.99 1.92 0.068 5. BD ( 1) C 2 - C 3 / 90. RY*( 1) C 7 1.13 2.38 0.046 5. BD ( 1) C 2 - C 3 / 91. RY*( 2) C 7 1.18 1.88 0.042 5. BD ( 1) C 2 - C 3 /119. BD*( 1) N 1 - H 14 1.36 1.58 0.042 5. BD ( 1) C 2 - C 3 /123. BD*( 1) C 2 - C 7 6.37 1.80 0.096 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 3 - C 4 3.08 1.82 0.067 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 3 - H 13 1.50 1.69 0.045 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 4 - H 12 2.37 1.74 0.058 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 7 - H 8 2.25 1.69 0.055 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) N 1 1.12 2.09 0.044 6. BD ( 1) C 2 - C 7 / 50. RY*( 1) C 3 1.44 2.35 0.052 6. BD ( 1) C 2 - C 7 / 51. RY*( 2) C 3 0.77 1.93 0.035 6. BD ( 1) C 2 - C 7 / 80. RY*( 1) C 6 1.78 2.45 0.059 6. BD ( 1) C 2 - C 7 / 81. RY*( 2) C 6 2.04 1.90 0.056 6. BD ( 1) C 2 - C 7 /120. BD*( 1) N 1 - H 15 1.24 1.58 0.040 6. BD ( 1) C 2 - C 7 /122. BD*( 1) C 2 - C 3 6.38 1.80 0.096 6. BD ( 1) C 2 - C 7 /127. BD*( 1) C 3 - H 13 2.17 1.70 0.054 6. BD ( 1) C 2 - C 7 /133. BD*( 1) C 6 - C 7 3.14 1.82 0.068 6. BD ( 1) C 2 - C 7 /134. BD*( 1) C 6 - H 9 2.39 1.72 0.057 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 7 - H 8 1.56 1.69 0.046 7. BD ( 2) C 2 - C 7 / 31. RY*( 2) N 1 1.04 2.33 0.047 7. BD ( 2) C 2 - C 7 / 52. RY*( 3) C 3 2.79 1.95 0.070 7. BD ( 2) C 2 - C 7 / 82. RY*( 3) C 6 2.10 1.72 0.057 7. BD ( 2) C 2 - C 7 /120. BD*( 1) N 1 - H 15 1.60 0.98 0.038 7. BD ( 2) C 2 - C 7 /121. BD*( 1) N 1 - H 16 3.87 0.98 0.059 7. BD ( 2) C 2 - C 7 /126. BD*( 2) C 3 - C 4 41.69 0.55 0.136 7. BD ( 2) C 2 - C 7 /131. BD*( 2) C 5 - C 6 23.10 0.55 0.103 8. BD ( 1) C 3 - C 4 / 40. RY*( 1) C 2 1.19 2.42 0.048 8. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 2 2.10 2.06 0.059 8. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 2.76 2.09 0.068 8. BD ( 1) C 3 - C 4 /118. BD*( 1) N 1 - C 2 6.99 1.44 0.090 8. BD ( 1) C 3 - C 4 /122. BD*( 1) C 2 - C 3 4.01 1.76 0.075 8. BD ( 1) C 3 - C 4 /127. BD*( 1) C 3 - H 13 1.81 1.66 0.049 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 4 - C 5 2.54 1.76 0.060 8. BD ( 1) C 3 - C 4 /129. BD*( 1) C 4 - H 12 1.71 1.71 0.048 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 5 - O 10 3.59 1.60 0.068 9. BD ( 2) C 3 - C 4 / 42. RY*( 3) C 2 1.06 1.21 0.035 9. BD ( 2) C 3 - C 4 / 43. RY*( 4) C 2 0.69 2.51 0.040 9. BD ( 2) C 3 - C 4 / 52. RY*( 3) C 3 0.50 1.90 0.030 9. BD ( 2) C 3 - C 4 / 63. RY*( 4) C 4 0.60 2.26 0.036 9. BD ( 2) C 3 - C 4 / 74. RY*( 5) C 5 0.80 2.52 0.044 9. BD ( 2) C 3 - C 4 / 76. RY*( 7) C 5 1.30 1.23 0.039 9. BD ( 2) C 3 - C 4 /124. BD*( 2) C 2 - C 7 37.03 0.46 0.119 9. BD ( 2) C 3 - C 4 /126. BD*( 2) C 3 - C 4 0.55 0.50 0.015 9. BD ( 2) C 3 - C 4 /131. BD*( 2) C 5 - C 6 43.64 0.50 0.133 10. BD ( 1) C 3 - H 13 / 40. RY*( 1) C 2 1.89 2.21 0.058 10. BD ( 1) C 3 - H 13 / 60. RY*( 1) C 4 1.78 2.19 0.056 10. BD ( 1) C 3 - H 13 /118. BD*( 1) N 1 - C 2 0.94 1.24 0.030 10. BD ( 1) C 3 - H 13 /122. BD*( 1) C 2 - C 3 1.15 1.56 0.038 10. BD ( 1) C 3 - H 13 /123. BD*( 1) C 2 - C 7 5.57 1.56 0.083 10. BD ( 1) C 3 - H 13 /125. BD*( 1) C 3 - C 4 1.93 1.59 0.050 10. BD ( 1) C 3 - H 13 /128. BD*( 1) C 4 - C 5 4.11 1.56 0.072 11. BD ( 1) C 4 - C 5 / 50. RY*( 1) C 3 0.67 2.31 0.035 11. BD ( 1) C 4 - C 5 / 51. RY*( 2) C 3 2.94 1.88 0.067 11. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 6 1.06 2.40 0.045 11. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 6 1.76 1.86 0.051 11. BD ( 1) C 4 - C 5 /103. RY*( 2) O 10 1.23 2.47 0.049 11. BD ( 1) C 4 - C 5 /125. BD*( 1) C 3 - C 4 2.56 1.78 0.061 11. BD ( 1) C 4 - C 5 /127. BD*( 1) C 3 - H 13 2.84 1.65 0.061 11. BD ( 1) C 4 - C 5 /129. BD*( 1) C 4 - H 12 1.44 1.70 0.044 11. BD ( 1) C 4 - C 5 /130. BD*( 1) C 5 - C 6 3.42 1.76 0.069 11. BD ( 1) C 4 - C 5 /132. BD*( 1) C 5 - O 10 0.54 1.59 0.026 11. BD ( 1) C 4 - C 5 /134. BD*( 1) C 6 - H 9 2.47 1.68 0.058 11. BD ( 1) C 4 - C 5 /136. BD*( 1) O 10 - H 11 2.79 1.65 0.061 12. BD ( 1) C 4 - H 12 / 50. RY*( 1) C 3 1.23 2.07 0.045 12. BD ( 1) C 4 - H 12 / 70. RY*( 1) C 5 0.97 1.86 0.038 12. BD ( 1) C 4 - H 12 / 71. RY*( 2) C 5 0.81 1.94 0.036 12. BD ( 1) C 4 - H 12 /122. BD*( 1) C 2 - C 3 4.80 1.52 0.076 12. BD ( 1) C 4 - H 12 /125. BD*( 1) C 3 - C 4 1.69 1.55 0.046 12. BD ( 1) C 4 - H 12 /128. BD*( 1) C 4 - C 5 1.22 1.53 0.039 12. BD ( 1) C 4 - H 12 /130. BD*( 1) C 5 - C 6 5.24 1.53 0.080 12. BD ( 1) C 4 - H 12 /132. BD*( 1) C 5 - O 10 1.16 1.36 0.035 13. BD ( 1) C 5 - C 6 / 60. RY*( 1) C 4 1.65 2.40 0.056 13. BD ( 1) C 5 - C 6 / 61. RY*( 2) C 4 1.32 1.90 0.045 13. BD ( 1) C 5 - C 6 / 90. RY*( 1) C 7 1.03 2.36 0.044 13. BD ( 1) C 5 - C 6 / 91. RY*( 2) C 7 2.59 1.85 0.062 13. BD ( 1) C 5 - C 6 /103. RY*( 2) O 10 0.82 2.48 0.041 13. BD ( 1) C 5 - C 6 /128. BD*( 1) C 4 - C 5 3.69 1.77 0.072 13. BD ( 1) C 5 - C 6 /129. BD*( 1) C 4 - H 12 2.07 1.72 0.053 13. BD ( 1) C 5 - C 6 /133. BD*( 1) C 6 - C 7 2.98 1.78 0.065 13. BD ( 1) C 5 - C 6 /134. BD*( 1) C 6 - H 9 1.51 1.69 0.045 13. BD ( 1) C 5 - C 6 /135. BD*( 1) C 7 - H 8 2.65 1.66 0.059 14. BD ( 2) C 5 - C 6 / 63. RY*( 4) C 4 1.17 2.25 0.051 14. BD ( 2) C 5 - C 6 / 82. RY*( 3) C 6 0.90 1.66 0.038 14. BD ( 2) C 5 - C 6 / 93. RY*( 4) C 7 2.81 1.73 0.069 14. BD ( 2) C 5 - C 6 /102. RY*( 1) O 10 1.92 1.57 0.055 14. BD ( 2) C 5 - C 6 /124. BD*( 2) C 2 - C 7 65.99 0.44 0.153 14. BD ( 2) C 5 - C 6 /126. BD*( 2) C 3 - C 4 32.00 0.48 0.114 15. BD ( 1) C 5 - O 10 / 60. RY*( 1) C 4 0.78 2.64 0.041 15. BD ( 1) C 5 - O 10 /125. BD*( 1) C 3 - C 4 1.74 2.04 0.053 15. BD ( 1) C 5 - O 10 /128. BD*( 1) C 4 - C 5 0.78 2.01 0.035 15. BD ( 1) C 5 - O 10 /130. BD*( 1) C 5 - C 6 1.03 2.01 0.041 15. BD ( 1) C 5 - O 10 /133. BD*( 1) C 6 - C 7 1.46 2.02 0.049 16. BD ( 1) C 6 - C 7 / 40. RY*( 1) C 2 1.41 2.42 0.052 16. BD ( 1) C 6 - C 7 / 41. RY*( 2) C 2 1.90 2.06 0.056 16. BD ( 1) C 6 - C 7 / 71. RY*( 2) C 5 3.27 2.18 0.076 16. BD ( 1) C 6 - C 7 /118. BD*( 1) N 1 - C 2 7.05 1.44 0.090 16. BD ( 1) C 6 - C 7 /123. BD*( 1) C 2 - C 7 4.03 1.76 0.075 16. BD ( 1) C 6 - C 7 /130. BD*( 1) C 5 - C 6 3.00 1.77 0.065 16. BD ( 1) C 6 - C 7 /132. BD*( 1) C 5 - O 10 4.69 1.60 0.077 16. BD ( 1) C 6 - C 7 /134. BD*( 1) C 6 - H 9 1.65 1.68 0.047 16. BD ( 1) C 6 - C 7 /135. BD*( 1) C 7 - H 8 1.73 1.66 0.048 17. BD ( 1) C 6 - H 9 / 70. RY*( 1) C 5 1.32 1.87 0.044 17. BD ( 1) C 6 - H 9 / 71. RY*( 2) C 5 0.63 1.96 0.032 17. BD ( 1) C 6 - H 9 / 90. RY*( 1) C 7 1.49 2.12 0.050 17. BD ( 1) C 6 - H 9 /123. BD*( 1) C 2 - C 7 4.62 1.54 0.075 17. BD ( 1) C 6 - H 9 /128. BD*( 1) C 4 - C 5 4.97 1.54 0.078 17. BD ( 1) C 6 - H 9 /130. BD*( 1) C 5 - C 6 1.17 1.54 0.038 17. BD ( 1) C 6 - H 9 /132. BD*( 1) C 5 - O 10 0.70 1.37 0.028 17. BD ( 1) C 6 - H 9 /133. BD*( 1) C 6 - C 7 1.60 1.55 0.045 18. BD ( 1) C 7 - H 8 / 40. RY*( 1) C 2 1.93 2.22 0.059 18. BD ( 1) C 7 - H 8 / 80. RY*( 1) C 6 1.89 2.21 0.058 18. BD ( 1) C 7 - H 8 /118. BD*( 1) N 1 - C 2 0.93 1.24 0.030 18. BD ( 1) C 7 - H 8 /122. BD*( 1) C 2 - C 3 5.56 1.56 0.083 18. BD ( 1) C 7 - H 8 /123. BD*( 1) C 2 - C 7 1.23 1.57 0.039 18. BD ( 1) C 7 - H 8 /130. BD*( 1) C 5 - C 6 4.14 1.57 0.072 18. BD ( 1) C 7 - H 8 /133. BD*( 1) C 6 - C 7 1.80 1.58 0.048 19. BD ( 1) O 10 - H 11 / 70. RY*( 1) C 5 2.05 2.10 0.059 19. BD ( 1) O 10 - H 11 / 75. RY*( 6) C 5 1.02 3.28 0.052 19. BD ( 1) O 10 - H 11 /128. BD*( 1) C 4 - C 5 6.53 1.77 0.096 20. CR ( 1) N 1 / 40. RY*( 1) C 2 1.05 17.07 0.120 20. CR ( 1) N 1 / 44. RY*( 5) C 2 1.11 17.45 0.124 20. CR ( 1) N 1 /115. RY*( 1) H 14 0.50 16.25 0.081 21. CR ( 1) C 2 / 51. RY*( 2) C 3 2.07 12.12 0.141 21. CR ( 1) C 2 / 91. RY*( 2) C 7 2.06 12.08 0.141 21. CR ( 1) C 2 /118. BD*( 1) N 1 - C 2 1.41 11.67 0.115 21. CR ( 1) C 2 /122. BD*( 1) C 2 - C 3 0.85 11.99 0.091 21. CR ( 1) C 2 /123. BD*( 1) C 2 - C 7 0.89 12.00 0.093 21. CR ( 1) C 2 /125. BD*( 1) C 3 - C 4 0.57 12.02 0.074 21. CR ( 1) C 2 /127. BD*( 1) C 3 - H 13 0.81 11.89 0.088 21. CR ( 1) C 2 /133. BD*( 1) C 6 - C 7 0.59 12.01 0.075 21. CR ( 1) C 2 /135. BD*( 1) C 7 - H 8 0.83 11.89 0.089 22. CR ( 1) C 3 / 40. RY*( 1) C 2 0.68 12.60 0.083 22. CR ( 1) C 3 / 41. RY*( 2) C 2 1.81 12.24 0.133 22. CR ( 1) C 3 / 60. RY*( 1) C 4 0.59 12.57 0.077 22. CR ( 1) C 3 / 61. RY*( 2) C 4 1.35 12.07 0.114 22. CR ( 1) C 3 / 64. RY*( 5) C 4 0.56 12.51 0.074 22. CR ( 1) C 3 /114. RY*( 1) H 13 0.58 11.81 0.074 22. CR ( 1) C 3 /118. BD*( 1) N 1 - C 2 1.07 11.62 0.100 22. CR ( 1) C 3 /123. BD*( 1) C 2 - C 7 1.31 11.94 0.112 22. CR ( 1) C 3 /128. BD*( 1) C 4 - C 5 0.80 11.94 0.087 22. CR ( 1) C 3 /129. BD*( 1) C 4 - H 12 0.68 11.89 0.080 23. CR ( 1) C 4 / 50. RY*( 1) C 3 0.69 12.47 0.083 23. CR ( 1) C 4 / 51. RY*( 2) C 3 1.01 12.04 0.099 23. CR ( 1) C 4 / 54. RY*( 5) C 3 0.68 12.45 0.082 23. CR ( 1) C 4 / 71. RY*( 2) C 5 2.71 12.33 0.163 23. CR ( 1) C 4 /113. RY*( 1) H 12 0.63 11.83 0.077 23. CR ( 1) C 4 /122. BD*( 1) C 2 - C 3 0.92 11.91 0.094 23. CR ( 1) C 4 /127. BD*( 1) C 3 - H 13 0.79 11.81 0.086 23. CR ( 1) C 4 /130. BD*( 1) C 5 - C 6 1.17 11.92 0.106 23. CR ( 1) C 4 /132. BD*( 1) C 5 - O 10 0.65 11.75 0.078 24. CR ( 1) C 5 / 61. RY*( 2) C 4 1.83 12.13 0.133 24. CR ( 1) C 5 / 81. RY*( 2) C 6 1.61 12.10 0.125 24. CR ( 1) C 5 /125. BD*( 1) C 3 - C 4 0.74 12.03 0.084 24. CR ( 1) C 5 /128. BD*( 1) C 4 - C 5 0.89 12.00 0.093 24. CR ( 1) C 5 /129. BD*( 1) C 4 - H 12 0.63 11.95 0.077 24. CR ( 1) C 5 /130. BD*( 1) C 5 - C 6 0.77 12.01 0.086 24. CR ( 1) C 5 /132. BD*( 1) C 5 - O 10 1.45 11.84 0.117 24. CR ( 1) C 5 /133. BD*( 1) C 6 - C 7 0.71 12.02 0.083 24. CR ( 1) C 5 /134. BD*( 1) C 6 - H 9 0.73 11.92 0.083 24. CR ( 1) C 5 /136. BD*( 1) O 10 - H 11 0.54 11.90 0.072 25. CR ( 1) C 6 / 70. RY*( 1) C 5 2.12 12.25 0.144 25. CR ( 1) C 6 / 91. RY*( 2) C 7 1.24 12.00 0.109 25. CR ( 1) C 6 / 94. RY*( 5) C 7 0.69 12.44 0.083 25. CR ( 1) C 6 /101. RY*( 1) H 9 0.57 11.83 0.074 25. CR ( 1) C 6 /123. BD*( 1) C 2 - C 7 0.90 11.92 0.093 25. CR ( 1) C 6 /128. BD*( 1) C 4 - C 5 1.04 11.92 0.100 25. CR ( 1) C 6 /132. BD*( 1) C 5 - O 10 0.97 11.76 0.096 25. CR ( 1) C 6 /135. BD*( 1) C 7 - H 8 0.77 11.82 0.085 26. CR ( 1) C 7 / 40. RY*( 1) C 2 0.56 12.60 0.075 26. CR ( 1) C 7 / 41. RY*( 2) C 2 2.02 12.24 0.141 26. CR ( 1) C 7 / 81. RY*( 2) C 6 1.59 12.05 0.124 26. CR ( 1) C 7 / 84. RY*( 5) C 6 0.58 12.52 0.076 26. CR ( 1) C 7 /100. RY*( 1) H 8 0.58 11.81 0.074 26. CR ( 1) C 7 /118. BD*( 1) N 1 - C 2 1.10 11.62 0.101 26. CR ( 1) C 7 /122. BD*( 1) C 2 - C 3 1.32 11.94 0.113 26. CR ( 1) C 7 /123. BD*( 1) C 2 - C 7 0.50 11.95 0.069 26. CR ( 1) C 7 /130. BD*( 1) C 5 - C 6 0.84 11.95 0.090 26. CR ( 1) C 7 /134. BD*( 1) C 6 - H 9 0.67 11.87 0.080 27. CR ( 1) O 10 / 70. RY*( 1) C 5 2.57 21.54 0.210 27. CR ( 1) O 10 / 75. RY*( 6) C 5 0.62 22.72 0.106 27. CR ( 1) O 10 /130. BD*( 1) C 5 - C 6 0.78 21.21 0.115 28. LP ( 1) O 10 / 70. RY*( 1) C 5 3.94 1.97 0.079 28. LP ( 1) O 10 / 73. RY*( 4) C 5 1.45 2.98 0.059 28. LP ( 1) O 10 /128. BD*( 1) C 4 - C 5 0.63 1.64 0.029 28. LP ( 1) O 10 /130. BD*( 1) C 5 - C 6 9.22 1.64 0.110 29. LP ( 2) O 10 / 72. RY*( 3) C 5 4.09 2.69 0.096 29. LP ( 2) O 10 /131. BD*( 2) C 5 - C 6 42.84 0.66 0.159 124. BD*( 2) C 2 - C 7 / 42. RY*( 3) C 2 1.60 0.75 0.067 124. BD*( 2) C 2 - C 7 / 43. RY*( 4) C 2 0.81 2.06 0.079 124. BD*( 2) C 2 - C 7 / 46. RY*( 7) C 2 0.55 1.96 0.064 124. BD*( 2) C 2 - C 7 / 52. RY*( 3) C 3 0.71 1.44 0.062 124. BD*( 2) C 2 - C 7 / 82. RY*( 3) C 6 1.09 1.22 0.071 124. BD*( 2) C 2 - C 7 / 92. RY*( 3) C 7 3.24 1.51 0.136 124. BD*( 2) C 2 - C 7 / 93. RY*( 4) C 7 0.77 1.29 0.061 124. BD*( 2) C 2 - C 7 /121. BD*( 1) N 1 - H 16 1.41 0.48 0.050 124. BD*( 2) C 2 - C 7 /126. BD*( 2) C 3 - C 4 157.39 0.04 0.125 124. BD*( 2) C 2 - C 7 /131. BD*( 2) C 5 - C 6 159.82 0.05 0.128 126. BD*( 2) C 3 - C 4 / 53. RY*( 4) C 3 2.73 1.32 0.140 126. BD*( 2) C 3 - C 4 / 62. RY*( 3) C 4 3.32 0.99 0.134 131. BD*( 2) C 5 - C 6 / 63. RY*( 4) C 4 0.53 1.76 0.068 131. BD*( 2) C 5 - C 6 / 76. RY*( 7) C 5 2.31 0.73 0.090 131. BD*( 2) C 5 - C 6 / 83. RY*( 4) C 6 1.86 1.57 0.119 131. BD*( 2) C 5 - C 6 / 93. RY*( 4) C 7 0.65 1.24 0.062 131. BD*( 2) C 5 - C 6 /102. RY*( 1) O 10 0.88 1.08 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8NO) 1. BD ( 1) N 1 - C 2 1.99417 -1.19720 133(v),125(v),50(v),90(v) 123(g),122(g),119(g),120(g) 121(g) 2. BD ( 1) N 1 - H 14 1.99363 -1.10662 122(v),41(v),118(g) 3. BD ( 1) N 1 - H 15 1.99327 -1.10578 123(v),41(v),124(v),42(v) 118(g) 4. BD ( 1) N 1 - H 16 1.99170 -1.10417 124(v),42(v),118(g),123(v) 5. BD ( 1) C 2 - C 3 1.97762 -1.11095 123(g),125(g),61(v),129(v) 135(v),127(g),119(v),30(v) 91(v),90(v),60(v) 6. BD ( 1) C 2 - C 7 1.97774 -1.11599 122(g),133(g),134(v),127(v) 81(v),80(v),135(g),50(v) 120(v),30(v),51(v) 7. BD ( 2) C 2 - C 7 1.74617 -0.51432 126(v),131(v),121(v),52(v) 82(v),120(v),31(v) 8. BD ( 1) C 3 - C 4 1.97489 -1.07868 118(v),122(g),132(v),70(v) 128(g),41(v),127(g),129(g) 40(v) 9. BD ( 2) C 3 - C 4 1.69076 -0.46792 131(v),124(v),76(v),42(v) 74(v),43(v),63(g) 10. BD ( 1) C 3 - H 13 1.98154 -0.87614 123(v),128(v),125(g),40(v) 60(v),122(g),118(v) 11. BD ( 1) C 4 - C 5 1.97754 -1.07101 130(g),51(v),127(v),136(v) 125(g),134(v),81(v),129(g) 103(v),80(v),50(v),132(g) 12. BD ( 1) C 4 - H 12 1.98070 -0.84047 130(v),122(v),125(g),50(v) 128(g),132(v),70(v),71(v) 13. BD ( 1) C 5 - C 6 1.98243 -1.08583 128(g),133(g),135(v),91(v) 129(v),60(v),134(g),61(v) 90(v),103(v) 14. BD ( 2) C 5 - C 6 1.60519 -0.45162 124(v),126(v),93(v),102(v) 63(v),82(g) 15. BD ( 1) C 5 - O 10 1.99552 -1.32405 125(v),133(v),130(g),60(v) 128(g) 16. BD ( 1) C 6 - C 7 1.97405 -1.07881 118(v),132(v),123(g),71(v) 130(g),41(v),135(g),134(g) 40(v) 17. BD ( 1) C 6 - H 9 1.98142 -0.85363 128(v),123(v),133(g),90(v) 70(v),130(g),132(v),71(v) 18. BD ( 1) C 7 - H 8 1.98147 -0.87994 122(v),130(v),40(v),80(v) 133(g),123(g),118(v) 19. BD ( 1) O 10 - H 11 1.98915 -1.08271 128(v),70(v),75(v) 20. CR ( 1) N 1 1.99961 -15.73349 44(v),40(v),115(v) 21. CR ( 1) C 2 1.99878 -11.31065 51(v),91(v),118(g),123(g) 122(g),135(v),127(v),133(v) 125(v) 22. CR ( 1) C 3 1.99900 -11.25717 41(v),61(v),123(v),118(v) 128(v),40(v),129(v),60(v) 114(v),64(v) 23. CR ( 1) C 4 1.99903 -11.23157 71(v),130(v),51(v),122(v) 127(v),50(v),54(v),132(v) 113(v) 24. CR ( 1) C 5 1.99880 -11.31782 61(v),81(v),132(g),128(g) 130(g),125(v),134(v),133(v) 129(v),136(v) 25. CR ( 1) C 6 1.99901 -11.23830 70(v),91(v),128(v),132(v) 123(v),135(v),94(v),101(v) 26. CR ( 1) C 7 1.99900 -11.26111 41(v),81(v),122(v),118(v) 130(v),134(v),84(v),100(v) 40(v),123(g) 27. CR ( 1) O 10 1.99975 -20.52143 70(v),130(v),75(v) 28. LP ( 1) O 10 1.98196 -0.95382 130(v),70(v),73(v),128(v) 29. LP ( 2) O 10 1.89375 -0.62364 131(v),72(v) 30. RY*( 1) N 1 0.00279 0.97607 31. RY*( 2) N 1 0.00105 1.81553 32. RY*( 3) N 1 0.00019 0.88110 33. RY*( 4) N 1 0.00004 1.15752 34. RY*( 5) N 1 0.00002 1.57768 35. RY*( 6) N 1 0.00001 2.03187 36. RY*( 7) N 1 0.00002 2.10426 37. RY*( 8) N 1 0.00000 3.93932 38. RY*( 9) N 1 0.00000 2.14419 39. RY*( 10) N 1 0.00000 2.08537 40. RY*( 1) C 2 0.00513 1.33841 41. RY*( 2) C 2 0.00507 0.98265 42. RY*( 3) C 2 0.00334 0.74155 43. RY*( 4) C 2 0.00119 2.04522 44. RY*( 5) C 2 0.00036 1.71807 45. RY*( 6) C 2 0.00020 2.49718 46. RY*( 7) C 2 0.00019 1.95028 47. RY*( 8) C 2 0.00014 1.96799 48. RY*( 9) C 2 0.00003 3.92954 49. RY*( 10) C 2 0.00001 2.57734 50. RY*( 1) C 3 0.00508 1.23423 51. RY*( 2) C 3 0.00384 0.81076 52. RY*( 3) C 3 0.00179 1.43105 53. RY*( 4) C 3 0.00045 1.35255 54. RY*( 5) C 3 0.00027 1.22279 55. RY*( 6) C 3 0.00010 2.52507 56. RY*( 7) C 3 0.00002 4.26460 57. RY*( 8) C 3 0.00001 2.46598 58. RY*( 9) C 3 0.00002 2.48791 59. RY*( 10) C 3 0.00000 1.91095 60. RY*( 1) C 4 0.00598 1.31507 61. RY*( 2) C 4 0.00437 0.81137 62. RY*( 3) C 4 0.00087 1.01858 63. RY*( 4) C 4 0.00047 1.79592 64. RY*( 5) C 4 0.00036 1.24809 65. RY*( 6) C 4 0.00008 2.50649 66. RY*( 7) C 4 0.00003 1.94711 67. RY*( 8) C 4 0.00001 4.31606 68. RY*( 9) C 4 0.00001 2.50528 69. RY*( 10) C 4 0.00002 2.47632 70. RY*( 1) C 5 0.00792 1.01561 71. RY*( 2) C 5 0.00418 1.10248 72. RY*( 3) C 5 0.00315 2.06489 73. RY*( 4) C 5 0.00165 2.02622 74. RY*( 5) C 5 0.00093 2.05138 75. RY*( 6) C 5 0.00086 2.20059 76. RY*( 7) C 5 0.00025 0.76629 77. RY*( 8) C 5 0.00011 2.70710 78. RY*( 9) C 5 0.00002 3.49814 79. RY*( 10) C 5 0.00001 2.51251 80. RY*( 1) C 6 0.00528 1.33332 81. RY*( 2) C 6 0.00391 0.78607 82. RY*( 3) C 6 0.00089 1.20566 83. RY*( 4) C 6 0.00043 1.60836 84. RY*( 5) C 6 0.00035 1.25801 85. RY*( 6) C 6 0.00006 2.65140 86. RY*( 7) C 6 0.00001 4.02296 87. RY*( 8) C 6 0.00002 1.92099 88. RY*( 9) C 6 0.00002 2.59299 89. RY*( 10) C 6 0.00001 2.51553 90. RY*( 1) C 7 0.00513 1.27106 91. RY*( 2) C 7 0.00391 0.76583 92. RY*( 3) C 7 0.00192 1.49776 93. RY*( 4) C 7 0.00056 1.27489 94. RY*( 5) C 7 0.00028 1.19830 95. RY*( 6) C 7 0.00009 2.51901 96. RY*( 7) C 7 0.00002 4.27828 97. RY*( 8) C 7 0.00002 2.46983 98. RY*( 9) C 7 0.00001 2.47211 99. RY*( 10) C 7 0.00000 1.90687 100. RY*( 1) H 8 0.00051 0.55361 101. RY*( 1) H 9 0.00050 0.59354 102. RY*( 1) O 10 0.00208 1.11600 103. RY*( 2) O 10 0.00197 1.39483 104. RY*( 3) O 10 0.00007 2.14270 105. RY*( 4) O 10 0.00004 2.20521 106. RY*( 5) O 10 0.00003 2.30084 107. RY*( 6) O 10 0.00001 2.83204 108. RY*( 7) O 10 0.00000 2.13233 109. RY*( 8) O 10 0.00001 1.90502 110. RY*( 9) O 10 0.00001 2.98277 111. RY*( 10) O 10 0.00001 2.42269 112. RY*( 1) H 11 0.00088 0.63916 113. RY*( 1) H 12 0.00060 0.59671 114. RY*( 1) H 13 0.00052 0.55377 115. RY*( 1) H 14 0.00092 0.51767 116. RY*( 1) H 15 0.00096 0.51639 117. RY*( 1) H 16 0.00111 0.49956 118. BD*( 1) N 1 - C 2 0.02513 0.36153 119. BD*( 1) N 1 - H 14 0.00503 0.46745 120. BD*( 1) N 1 - H 15 0.00604 0.46806 121. BD*( 1) N 1 - H 16 0.01026 0.46942 122. BD*( 1) C 2 - C 3 0.01952 0.68099 123. BD*( 1) C 2 - C 7 0.01920 0.68609 124. BD*( 2) C 2 - C 7 0.42073 -0.01123 126(v),131(v),92(g),42(g) 121(v),82(v),43(g),93(g) 52(v),46(g) 125. BD*( 1) C 3 - C 4 0.01053 0.71385 126. BD*( 2) C 3 - C 4 0.29160 0.03291 131(v),124(v),62(g),53(g) 127. BD*( 1) C 3 - H 13 0.00905 0.58254 128. BD*( 1) C 4 - C 5 0.02125 0.68548 129. BD*( 1) C 4 - H 12 0.00816 0.62959 130. BD*( 1) C 5 - C 6 0.02321 0.68944 131. BD*( 2) C 5 - C 6 0.32729 0.03662 126(v),124(v),76(g),83(g) 102(v),93(v),63(v) 132. BD*( 1) C 5 - O 10 0.01514 0.51834 133. BD*( 1) C 6 - C 7 0.01147 0.69905 134. BD*( 1) C 6 - H 9 0.00875 0.60465 135. BD*( 1) C 7 - H 8 0.00887 0.57835 136. BD*( 1) O 10 - H 11 0.00532 0.58216 ------------------------------- Total Lewis 56.65766 ( 97.6856%) Valence non-Lewis 1.24655 ( 2.1492%) Rydberg non-Lewis 0.09579 ( 0.1652%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C6H8N1O1(1+)\ZDANOVSKAIA\01-J un-2018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\N-protonated 4-aminophenol\\1,1\N\C,1,1.486636551\C,2,1.39280159 3,1,118.3954842\C,3,1.38915434,2,118.3039917,1,178.3976133,0\C,4,1.404 112656,3,120.1682573,2,-0.97052572,0\C,5,1.401850094,4,120.241653,3,0. 66957201,0\C,2,1.388869427,3,122.8884883,4,1.35238662,0\H,7,1.08852055 8,2,121.8959359,3,179.5528597,0\H,6,1.087483288,7,119.4552818,2,-179.4 078633,0\O,5,1.35248653,4,116.029939,3,-179.879533,0\H,10,0.975432184, 5,110.7258742,4,-179.7772665,0\H,4,1.085657953,5,118.7760474,6,-179.71 04362,0\H,3,1.088453574,4,119.8669064,5,179.9257676,0\H,1,1.029508984, 2,111.2162253,3,156.8462122,0\H,1,1.029719352,2,111.3404082,3,37.61558 697,0\H,1,1.030579633,2,112.2886636,3,-82.82291796,0\\Version=EM64L-G0 9RevD.01\State=1-A\HF=-360.9401593\MP2=-362.0386452\RMSD=5.078e-09\PG= C01 [X(C6H8N1O1)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 51.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:50:15 2018.