Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- 4H-1,4-Oxazine -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.22552 -0.00671 -0.7756 C -1.19967 -0.00678 0.61417 C -0.08435 -0.02404 1.34424 C 1.1787 0.02046 -0.65188 C 0.04103 0.03693 -1.34663 H -2.19657 -0.0268 1.03423 H -0.13313 -0.04669 2.42683 H -0.00618 0.05037 -2.42749 H 2.13623 0.03327 -1.15967 N 1.21748 -0.09674 0.7682 H 1.86718 0.56126 1.19397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225521 -0.006706 -0.775596 2 6 0 -1.199667 -0.006779 0.614175 3 6 0 -0.084346 -0.024039 1.344245 4 6 0 1.178696 0.020461 -0.651876 5 6 0 0.041029 0.036934 -1.346629 6 1 0 -2.196570 -0.026804 1.034229 7 1 0 -0.133126 -0.046690 2.426834 8 1 0 -0.006176 0.050369 -2.427487 9 1 0 2.136230 0.033266 -1.159673 10 7 0 1.217479 -0.096745 0.768201 11 1 0 1.867182 0.561261 1.193968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.390011 0.000000 3 C 2.407552 1.333132 0.000000 4 C 2.407552 2.694483 2.362573 0.000000 5 C 1.390012 2.320773 2.694483 1.333132 0.000000 6 H 2.053973 1.081972 2.134856 3.773276 3.267935 7 H 3.383856 2.103529 1.083924 3.347214 3.778405 8 H 2.053974 3.267934 3.773276 2.134857 1.081972 9 H 3.383856 3.778405 3.347214 1.083924 2.103529 10 N 2.891309 2.423719 1.425433 1.425433 2.423719 11 H 3.710334 3.172442 2.042943 2.042943 3.172442 6 7 8 9 10 6 H 0.000000 7 H 2.489487 0.000000 8 H 4.097227 4.856951 0.000000 9 H 4.856951 4.244927 2.489487 0.000000 10 N 3.425113 2.139557 3.425113 2.139557 0.000000 11 H 4.109187 2.427096 4.109187 2.427096 1.018019 11 11 H 0.000000 Stoichiometry C4H5NO Framework group C1[X(C4H5NO)] Deg. of freedom 27 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 8 0 -1.450342 0.000000 -0.002243 2 6 0 -0.685321 -1.160386 0.017189 3 6 0 0.647482 -1.181287 -0.003782 4 6 0 0.647483 1.181286 -0.003782 5 6 0 -0.685320 1.160387 0.017189 6 1 0 -1.303152 -2.048613 0.015796 7 1 0 1.185102 -2.122464 -0.010361 8 1 0 -1.303151 2.048614 0.015796 9 1 0 1.185103 2.122463 -0.010361 10 7 0 1.439274 0.000000 -0.101192 11 1 0 2.217979 0.000000 0.554537 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0315476 5.2858507 2.8310582 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.740749047993 0.000000000000 -0.004239547623 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 Atom O1 Shell 2 SP 3 bf 2 - 5 -2.740749047993 0.000000000000 -0.004239547623 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 Atom O1 Shell 3 SP 1 bf 6 - 9 -2.740749047993 0.000000000000 -0.004239547623 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.740749047993 0.000000000000 -0.004239547623 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.295069287264 -2.192811968949 0.032483394172 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 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.295069287264 -2.192811968949 0.032483394172 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 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.295069287264 -2.192811968949 0.032483394172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.295069287264 -2.192811968949 0.032483394172 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.223563571782 -2.232308690843 -0.007147403080 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 Atom C3 Shell 10 SP 3 bf 32 - 35 1.223563571782 -2.232308690843 -0.007147403080 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 Atom C3 Shell 11 SP 1 bf 36 - 39 1.223563571782 -2.232308690843 -0.007147403080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.223563571782 -2.232308690843 -0.007147403080 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.223565131773 2.232307732623 -0.007147379413 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 Atom C4 Shell 14 SP 3 bf 47 - 50 1.223565131773 2.232307732623 -0.007147379413 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 Atom C4 Shell 15 SP 1 bf 51 - 54 1.223565131773 2.232307732623 -0.007147379413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.223565131773 2.232307732623 -0.007147379413 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.295067758618 2.192813195870 0.032483421540 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 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.295067758618 2.192813195870 0.032483421540 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 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.295067758618 2.192813195870 0.032483421540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.295067758618 2.192813195870 0.032483421540 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -2.462600625890 -3.871317515022 0.029850180890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -2.462600625890 -3.871317515022 0.029850180890 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 2.239517277322 -4.010875149847 -0.019579132105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 2.239517277322 -4.010875149847 -0.019579132105 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.462598593880 3.871318831889 0.029849894107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -2.462598593880 3.871318831889 0.029849894107 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.239519825855 4.010873827029 -0.019579001214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.239519825855 4.010873827029 -0.019579001214 0.1612777588D+00 0.1000000000D+01 Atom N10 Shell 29 S 6 bf 84 - 84 2.719833155786 0.000000000000 -0.191225781184 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 Atom N10 Shell 30 SP 3 bf 85 - 88 2.719833155786 0.000000000000 -0.191225781184 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 Atom N10 Shell 31 SP 1 bf 89 - 92 2.719833155786 0.000000000000 -0.191225781184 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 32 D 1 bf 93 - 98 2.719833155786 0.000000000000 -0.191225781184 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.191372463996 0.000000000000 1.047922708279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.191372463996 0.000000000000 1.047922708279 0.1612777588D+00 0.1000000000D+01 There are 100 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -285.335816622 A.U. after 14 cycles Convg = 0.4307D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 192 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17652 -14.34876 -10.23083 -10.23082 -10.21243 Alpha occ. eigenvalues -- -10.21242 -1.06248 -0.92603 -0.77105 -0.70345 Alpha occ. eigenvalues -- -0.64469 -0.54961 -0.51066 -0.49251 -0.46351 Alpha occ. eigenvalues -- -0.43705 -0.41454 -0.37811 -0.35586 -0.32313 Alpha occ. eigenvalues -- -0.27139 -0.16393 Alpha virt. eigenvalues -- 0.01046 0.07175 0.09584 0.12508 0.13368 Alpha virt. eigenvalues -- 0.15080 0.16262 0.17139 0.23369 0.30552 Alpha virt. eigenvalues -- 0.32362 0.43045 0.45408 0.47691 0.51993 Alpha virt. eigenvalues -- 0.53154 0.57437 0.58274 0.60572 0.62202 Alpha virt. eigenvalues -- 0.63340 0.65075 0.66237 0.69661 0.80572 Alpha virt. eigenvalues -- 0.83107 0.84673 0.85125 0.88120 0.90960 Alpha virt. eigenvalues -- 0.93492 0.96753 1.02183 1.04687 1.05572 Alpha virt. eigenvalues -- 1.08832 1.12001 1.12940 1.26844 1.33846 Alpha virt. eigenvalues -- 1.36199 1.43348 1.50391 1.51690 1.52644 Alpha virt. eigenvalues -- 1.53563 1.71979 1.73930 1.78847 1.83639 Alpha virt. eigenvalues -- 1.84626 1.93334 1.94883 1.98422 2.13919 Alpha virt. eigenvalues -- 2.16060 2.17581 2.17946 2.25715 2.27656 Alpha virt. eigenvalues -- 2.38629 2.45292 2.51335 2.59590 2.62161 Alpha virt. eigenvalues -- 2.65866 2.67435 2.73209 2.73729 2.79518 Alpha virt. eigenvalues -- 3.10454 3.29475 3.87399 4.12356 4.14095 Alpha virt. eigenvalues -- 4.27273 4.34546 4.45562 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17652 -14.34876 -10.23083 -10.23082 -10.21243 1 1 O 1S 0.99267 -0.00001 0.00000 0.00003 0.00000 2 2S 0.02561 -0.00004 0.00000 0.00071 0.00000 3 2PX 0.00100 -0.00001 0.00000 0.00004 0.00000 4 2PY 0.00000 0.00000 -0.00006 0.00000 -0.00002 5 2PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 6 3S 0.01412 0.00024 -0.00001 -0.00267 0.00000 7 3PX 0.00046 0.00011 -0.00001 -0.00179 0.00000 8 3PY 0.00000 0.00000 0.00192 -0.00001 0.00003 9 3PZ 0.00001 0.00004 0.00000 -0.00008 0.00000 10 4XX -0.00835 -0.00001 0.00000 -0.00006 0.00000 11 4YY -0.00837 -0.00002 0.00000 -0.00056 0.00000 12 4ZZ -0.00827 -0.00002 0.00000 0.00071 0.00000 13 4XY 0.00000 0.00000 0.00063 0.00000 0.00006 14 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.70391 0.69970 0.01677 17 2S 0.00023 0.00006 0.03495 0.03412 0.00127 18 2PX -0.00025 -0.00003 -0.00030 -0.00042 0.00017 19 2PY 0.00034 -0.00002 0.00083 0.00070 0.00003 20 2PZ -0.00001 0.00000 -0.00004 -0.00005 -0.00001 21 3S -0.00144 -0.00038 -0.00988 -0.00604 -0.00541 22 3PX 0.00120 -0.00021 -0.00350 -0.00008 -0.00236 23 3PY -0.00159 -0.00016 -0.00105 0.00196 -0.00059 24 3PZ 0.00003 -0.00006 0.00004 0.00004 0.00003 25 4XX 0.00014 -0.00007 -0.00631 -0.00628 0.00001 26 4YY 0.00008 -0.00003 -0.00640 -0.00621 0.00003 27 4ZZ -0.00001 0.00000 -0.00672 -0.00692 -0.00006 28 4XY -0.00016 -0.00003 -0.00022 -0.00020 -0.00005 29 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 31 3 C 1S 0.00000 0.00001 0.01662 0.01647 -0.69485 32 2S 0.00006 0.00017 0.00040 0.00050 -0.03467 33 2PX 0.00003 0.00015 0.00016 0.00033 -0.00009 34 2PY -0.00002 0.00024 0.00001 0.00000 -0.00048 35 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00003 36 3S -0.00005 0.00005 0.00526 0.00125 0.01029 37 3PX 0.00041 -0.00037 -0.00265 -0.00085 -0.00268 38 3PY 0.00108 0.00010 0.00016 -0.00125 0.00146 39 3PZ -0.00004 0.00018 0.00007 0.00003 0.00004 40 4XX -0.00009 0.00006 -0.00031 -0.00036 0.00637 41 4YY -0.00002 0.00005 -0.00035 -0.00033 0.00650 42 4ZZ 0.00000 -0.00004 -0.00025 -0.00024 0.00667 43 4XY 0.00003 0.00004 -0.00006 0.00000 -0.00009 44 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00002 46 4 C 1S 0.00000 0.00001 -0.01652 0.01656 0.70873 47 2S 0.00006 0.00017 -0.00039 0.00051 0.03535 48 2PX 0.00003 0.00015 -0.00016 0.00033 0.00009 49 2PY 0.00002 -0.00024 0.00001 0.00000 -0.00049 50 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00004 51 3S -0.00005 0.00005 -0.00525 0.00129 -0.01046 52 3PX 0.00041 -0.00037 0.00264 -0.00087 0.00270 53 3PY -0.00108 -0.00010 0.00016 0.00125 0.00145 54 3PZ -0.00004 0.00018 -0.00007 0.00003 -0.00004 55 4XX -0.00009 0.00006 0.00031 -0.00036 -0.00650 56 4YY -0.00002 0.00005 0.00035 -0.00034 -0.00662 57 4ZZ 0.00000 -0.00004 0.00025 -0.00024 -0.00681 58 4XY -0.00003 -0.00004 -0.00006 0.00000 -0.00010 59 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00002 61 5 C 1S -0.00001 0.00000 -0.69980 0.70381 -0.01710 62 2S 0.00023 0.00006 -0.03475 0.03432 -0.00130 63 2PX -0.00025 -0.00003 0.00030 -0.00042 -0.00018 64 2PY -0.00034 0.00002 0.00083 -0.00071 0.00003 65 2PZ -0.00001 0.00000 0.00004 -0.00005 0.00001 66 3S -0.00144 -0.00038 0.00985 -0.00610 0.00548 67 3PX 0.00120 -0.00021 0.00350 -0.00010 0.00238 68 3PY 0.00159 0.00016 -0.00106 -0.00195 -0.00059 69 3PZ 0.00003 -0.00006 -0.00004 0.00004 -0.00004 70 4XX 0.00014 -0.00007 0.00627 -0.00632 -0.00001 71 4YY 0.00008 -0.00003 0.00637 -0.00625 -0.00003 72 4ZZ -0.00001 0.00000 0.00668 -0.00696 0.00006 73 4XY 0.00016 0.00003 -0.00022 0.00020 -0.00005 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 76 6 H 1S 0.00006 0.00000 -0.00043 -0.00017 0.00003 77 2S -0.00014 -0.00009 0.00035 0.00203 -0.00022 78 7 H 1S 0.00009 0.00001 -0.00008 -0.00011 0.00037 79 2S 0.00022 0.00009 0.00016 -0.00032 -0.00054 80 8 H 1S 0.00006 0.00000 0.00043 -0.00018 -0.00003 81 2S -0.00014 -0.00009 -0.00034 0.00203 0.00022 82 9 H 1S 0.00009 0.00001 0.00008 -0.00011 -0.00038 83 2S 0.00022 0.00009 -0.00016 -0.00032 0.00057 84 10 N 1S 0.00005 0.99270 0.00000 -0.00004 0.00000 85 2S 0.00017 0.03476 0.00000 -0.00024 0.00000 86 2PX -0.00001 -0.00046 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00006 0.00000 -0.00015 88 2PZ 0.00000 0.00092 0.00000 0.00002 0.00000 89 3S -0.00181 0.00361 0.00001 0.00173 0.00001 90 3PX 0.00047 0.00040 0.00000 -0.00060 0.00000 91 3PY 0.00000 0.00000 -0.00042 0.00000 -0.00043 92 3PZ -0.00007 -0.00040 0.00000 0.00001 0.00000 93 4XX 0.00010 -0.00826 0.00000 0.00004 0.00000 94 4YY 0.00008 -0.00828 0.00000 -0.00003 -0.00001 95 4ZZ 0.00011 -0.00821 0.00000 -0.00011 0.00000 96 4XY 0.00000 0.00000 0.00006 0.00000 0.00039 97 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 98 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00008 99 11 H 1S 0.00005 0.00030 0.00000 -0.00004 0.00000 100 2S -0.00008 -0.00048 0.00000 0.00020 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.21242 -1.06248 -0.92603 -0.77105 -0.70345 1 1 O 1S 0.00001 -0.19607 0.04727 0.00000 -0.06509 2 2S -0.00002 0.42759 -0.10260 0.00000 0.15726 3 2PX 0.00002 0.10948 -0.00747 0.00000 -0.04073 4 2PY 0.00000 0.00000 0.00000 -0.15893 0.00000 5 2PZ 0.00000 0.00289 -0.00079 0.00000 0.00139 6 3S -0.00030 0.44670 -0.13410 0.00000 0.17034 7 3PX -0.00019 0.06615 -0.01151 0.00000 -0.03259 8 3PY 0.00000 0.00000 0.00000 -0.08193 0.00000 9 3PZ 0.00003 0.00164 -0.00022 0.00000 0.00059 10 4XX 0.00012 0.00399 0.00293 0.00000 -0.00610 11 4YY 0.00007 0.00682 -0.00047 0.00000 0.00014 12 4ZZ -0.00003 -0.01337 0.00264 0.00000 0.00326 13 4XY 0.00000 0.00000 0.00000 -0.01575 0.00000 14 4XZ 0.00000 0.00051 -0.00008 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00000 16 2 C 1S -0.01702 -0.07123 -0.01011 -0.11941 0.08966 17 2S -0.00125 0.13325 0.01913 0.24073 -0.17966 18 2PX -0.00031 -0.04197 0.05616 0.04610 -0.13537 19 2PY -0.00001 0.09082 -0.01307 -0.00087 0.06245 20 2PZ 0.00001 -0.00169 -0.00040 -0.00280 0.00274 21 3S 0.00350 0.02521 0.03486 0.15615 -0.12878 22 3PX 0.00144 -0.00690 0.01581 0.01079 -0.01901 23 3PY -0.00003 -0.02646 0.02079 -0.01934 0.01984 24 3PZ -0.00008 0.00054 -0.00108 -0.00111 0.00035 25 4XX -0.00004 -0.00196 0.00473 0.00644 -0.00374 26 4YY 0.00000 0.01280 -0.00438 -0.00359 0.00787 27 4ZZ 0.00005 -0.01149 -0.00086 -0.01326 0.00831 28 4XY 0.00002 -0.01202 0.00575 -0.00049 -0.00929 29 4XZ -0.00001 0.00024 -0.00024 -0.00028 0.00063 30 4YZ 0.00000 -0.00039 -0.00003 -0.00012 -0.00015 31 3 C 1S 0.70866 -0.02276 -0.08343 -0.10844 0.08328 32 2S 0.03489 0.04121 0.16111 0.21649 -0.16465 33 2PX 0.00017 -0.02053 0.04409 -0.06331 0.14628 34 2PY 0.00035 0.01766 0.08455 -0.00799 0.05859 35 2PZ -0.00005 -0.00023 -0.00194 -0.00103 0.00265 36 3S -0.00852 0.04059 0.04265 0.13931 -0.13023 37 3PX 0.00080 -0.00968 0.01176 -0.00249 0.02487 38 3PY 0.00044 0.02525 -0.02774 -0.00614 0.00854 39 3PZ 0.00013 -0.00061 0.00096 0.00242 -0.00100 40 4XX -0.00647 0.00399 -0.00095 0.00616 -0.00231 41 4YY -0.00653 0.00086 0.01060 -0.00324 0.00618 42 4ZZ -0.00698 -0.00343 -0.01114 -0.01136 0.00798 43 4XY 0.00011 -0.00141 0.00969 -0.00161 0.00945 44 4XZ -0.00001 -0.00004 0.00007 -0.00011 0.00058 45 4YZ 0.00000 -0.00021 -0.00054 -0.00036 0.00063 46 4 C 1S 0.69477 -0.02276 -0.08344 0.10844 0.08328 47 2S 0.03420 0.04121 0.16111 -0.21649 -0.16465 48 2PX 0.00017 -0.02053 0.04409 0.06331 0.14628 49 2PY -0.00034 -0.01766 -0.08455 -0.00799 -0.05859 50 2PZ -0.00005 -0.00023 -0.00194 0.00103 0.00265 51 3S -0.00831 0.04059 0.04265 -0.13931 -0.13023 52 3PX 0.00075 -0.00968 0.01176 0.00249 0.02487 53 3PY -0.00047 -0.02525 0.02774 -0.00614 -0.00854 54 3PZ 0.00013 -0.00061 0.00096 -0.00242 -0.00100 55 4XX -0.00634 0.00399 -0.00095 -0.00616 -0.00231 56 4YY -0.00640 0.00086 0.01060 0.00324 0.00618 57 4ZZ -0.00685 -0.00343 -0.01114 0.01136 0.00798 58 4XY -0.00011 0.00141 -0.00969 -0.00161 -0.00945 59 4XZ -0.00001 -0.00004 0.00007 0.00011 0.00058 60 4YZ 0.00000 0.00021 0.00054 -0.00036 -0.00063 61 5 C 1S -0.01669 -0.07123 -0.01011 0.11941 0.08966 62 2S -0.00123 0.13325 0.01913 -0.24073 -0.17966 63 2PX -0.00030 -0.04197 0.05616 -0.04610 -0.13537 64 2PY 0.00001 -0.09082 0.01307 -0.00087 -0.06245 65 2PZ 0.00001 -0.00169 -0.00040 0.00280 0.00274 66 3S 0.00339 0.02521 0.03486 -0.15615 -0.12878 67 3PX 0.00139 -0.00690 0.01581 -0.01079 -0.01901 68 3PY 0.00004 0.02646 -0.02079 -0.01934 -0.01984 69 3PZ -0.00008 0.00054 -0.00108 0.00111 0.00035 70 4XX -0.00004 -0.00196 0.00473 -0.00644 -0.00374 71 4YY 0.00000 0.01280 -0.00438 0.00359 0.00787 72 4ZZ 0.00005 -0.01149 -0.00086 0.01326 0.00831 73 4XY -0.00002 0.01202 -0.00575 -0.00049 0.00929 74 4XZ -0.00001 0.00024 -0.00024 0.00028 0.00063 75 4YZ 0.00000 0.00039 0.00003 -0.00012 0.00015 76 6 H 1S -0.00005 0.01886 0.00107 0.06851 -0.05447 77 2S -0.00002 -0.00915 0.00657 0.01011 -0.01268 78 7 H 1S -0.00021 0.00558 0.02871 0.06209 -0.05087 79 2S 0.00161 0.00735 -0.00750 0.01087 -0.01627 80 8 H 1S -0.00005 0.01886 0.00107 -0.06851 -0.05447 81 2S -0.00002 -0.00915 0.00657 -0.01011 -0.01268 82 9 H 1S -0.00020 0.00558 0.02871 -0.06209 -0.05086 83 2S 0.00160 0.00735 -0.00750 -0.01087 -0.01627 84 10 N 1S -0.00013 -0.01988 -0.17871 0.00000 -0.08277 85 2S 0.00014 0.04406 0.36643 0.00000 0.18386 86 2PX 0.00020 -0.01612 -0.05369 0.00000 0.09880 87 2PY 0.00000 0.00000 0.00000 -0.10697 0.00000 88 2PZ 0.00003 0.00563 0.06297 0.00000 0.06316 89 3S 0.00107 0.00474 0.40728 0.00000 0.20862 90 3PX 0.00002 0.00646 -0.04146 0.00000 0.04822 91 3PY 0.00000 0.00000 0.00000 -0.04174 0.00000 92 3PZ -0.00031 0.00234 0.03514 0.00000 0.03075 93 4XX -0.00034 0.00264 0.00305 0.00000 -0.00365 94 4YY -0.00071 0.00107 0.00027 0.00000 -0.00581 95 4ZZ 0.00017 -0.00073 -0.01072 0.00000 0.00399 96 4XY 0.00000 0.00000 0.00000 0.01087 0.00000 97 4XZ 0.00006 0.00037 0.00722 0.00000 0.01069 98 4YZ 0.00000 0.00000 0.00000 -0.00393 0.00000 99 11 H 1S -0.00003 0.00839 0.10469 0.00000 0.11442 100 2S 0.00043 -0.00306 0.00145 0.00000 0.02724 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.64469 -0.54961 -0.51066 -0.49251 -0.46351 1 1 O 1S 0.00000 -0.00526 0.00000 -0.05455 0.01341 2 2S 0.00000 0.00968 0.00000 0.12680 -0.03312 3 2PX 0.00000 -0.12441 0.00000 -0.10487 0.22873 4 2PY 0.29135 0.00000 0.29694 0.00000 0.00000 5 2PZ 0.00000 0.00903 0.00000 -0.01764 0.07515 6 3S 0.00000 0.02110 0.00000 0.20092 -0.01986 7 3PX 0.00000 -0.06884 0.00000 -0.06585 0.14426 8 3PY 0.13625 0.00000 0.13178 0.00000 0.00000 9 3PZ 0.00000 0.00556 0.00000 -0.01007 0.04626 10 4XX 0.00000 -0.01307 0.00000 -0.00896 0.01710 11 4YY 0.00000 0.01207 0.00000 -0.00585 -0.01419 12 4ZZ 0.00000 0.00157 0.00000 0.00164 -0.00483 13 4XY 0.01505 0.00000 0.00611 0.00000 0.00000 14 4XZ 0.00000 0.00065 0.00000 -0.00136 0.00539 15 4YZ 0.00044 0.00000 0.00042 0.00000 0.00000 16 2 C 1S 0.07081 -0.03621 -0.02731 0.06714 0.00048 17 2S -0.14808 0.07644 0.05579 -0.14197 -0.00216 18 2PX 0.15792 -0.09621 0.21042 0.01988 0.14404 19 2PY -0.03731 -0.17211 -0.13772 0.04631 0.15769 20 2PZ 0.00102 0.01157 0.00237 -0.01345 0.05356 21 3S -0.11217 0.09349 0.03342 -0.14873 0.00337 22 3PX 0.03303 -0.02936 0.05246 0.00003 0.07269 23 3PY 0.01096 -0.05682 -0.05097 0.01711 0.03406 24 3PZ -0.00211 0.00416 0.00344 -0.00737 0.02650 25 4XX 0.00219 0.00150 -0.00205 0.00626 -0.00525 26 4YY -0.00627 -0.00174 -0.00767 -0.00194 0.00306 27 4ZZ 0.00926 -0.00184 0.00107 0.00545 -0.00116 28 4XY 0.00605 0.00324 0.01343 -0.01658 -0.00934 29 4XZ -0.00067 0.00098 -0.00024 -0.00054 0.00167 30 4YZ 0.00029 0.00080 0.00046 -0.00069 0.00268 31 3 C 1S -0.09134 0.00588 0.00322 -0.06470 -0.00748 32 2S 0.18759 -0.01286 -0.01147 0.13605 0.01146 33 2PX 0.08940 0.03729 -0.25209 0.15333 -0.09228 34 2PY -0.00359 -0.17536 -0.09477 -0.16147 -0.09917 35 2PZ -0.00457 0.02797 0.01248 -0.02577 0.08615 36 3S 0.14360 -0.00601 -0.00800 0.16667 -0.00215 37 3PX 0.02361 0.02549 -0.07232 0.04956 0.00205 38 3PY -0.02267 -0.05724 -0.02048 -0.05539 -0.01243 39 3PZ 0.00432 0.00904 -0.00187 -0.00830 0.03799 40 4XX -0.00252 0.00786 0.00257 -0.00772 0.00798 41 4YY 0.00323 -0.00572 -0.00623 0.00806 -0.01072 42 4ZZ -0.00959 0.00208 0.00201 -0.00500 -0.00007 43 4XY 0.00103 0.00179 -0.00476 -0.01342 -0.01044 44 4XZ -0.00033 0.00178 0.00054 -0.00067 0.00210 45 4YZ -0.00071 0.00340 0.00116 -0.00217 0.00713 46 4 C 1S 0.09134 0.00588 -0.00322 -0.06470 -0.00748 47 2S -0.18759 -0.01286 0.01147 0.13605 0.01146 48 2PX -0.08940 0.03729 0.25209 0.15333 -0.09228 49 2PY -0.00359 0.17536 -0.09477 0.16147 0.09917 50 2PZ 0.00457 0.02797 -0.01248 -0.02577 0.08615 51 3S -0.14360 -0.00601 0.00800 0.16667 -0.00215 52 3PX -0.02361 0.02549 0.07232 0.04956 0.00205 53 3PY -0.02267 0.05724 -0.02048 0.05539 0.01243 54 3PZ -0.00432 0.00904 0.00187 -0.00830 0.03799 55 4XX 0.00252 0.00786 -0.00257 -0.00772 0.00798 56 4YY -0.00323 -0.00572 0.00623 0.00806 -0.01072 57 4ZZ 0.00959 0.00208 -0.00201 -0.00500 -0.00007 58 4XY 0.00103 -0.00179 -0.00476 0.01342 0.01044 59 4XZ 0.00033 0.00178 -0.00054 -0.00067 0.00210 60 4YZ -0.00071 -0.00340 0.00116 0.00217 -0.00713 61 5 C 1S -0.07081 -0.03621 0.02731 0.06714 0.00048 62 2S 0.14808 0.07644 -0.05579 -0.14197 -0.00216 63 2PX -0.15792 -0.09621 -0.21042 0.01988 0.14403 64 2PY -0.03731 0.17211 -0.13772 -0.04631 -0.15769 65 2PZ -0.00102 0.01157 -0.00237 -0.01345 0.05356 66 3S 0.11217 0.09349 -0.03342 -0.14873 0.00337 67 3PX -0.03303 -0.02936 -0.05246 0.00003 0.07269 68 3PY 0.01096 0.05682 -0.05097 -0.01711 -0.03406 69 3PZ 0.00211 0.00416 -0.00344 -0.00737 0.02650 70 4XX -0.00219 0.00150 0.00205 0.00626 -0.00525 71 4YY 0.00627 -0.00174 0.00767 -0.00194 0.00306 72 4ZZ -0.00926 -0.00184 -0.00107 0.00545 -0.00116 73 4XY 0.00605 -0.00324 0.01343 0.01658 0.00934 74 4XZ 0.00067 0.00098 0.00024 -0.00054 0.00167 75 4YZ 0.00029 -0.00080 0.00046 0.00069 -0.00268 76 6 H 1S -0.07817 0.12614 0.02467 -0.09885 -0.12315 77 2S -0.02708 0.06832 0.00930 -0.05954 -0.09498 78 7 H 1S 0.09012 0.07606 -0.02672 0.18584 0.03170 79 2S 0.02976 0.04085 -0.01672 0.12075 0.02445 80 8 H 1S 0.07817 0.12614 -0.02467 -0.09885 -0.12315 81 2S 0.02708 0.06832 -0.00930 -0.05954 -0.09498 82 9 H 1S -0.09012 0.07606 0.02672 0.18584 0.03170 83 2S -0.02976 0.04085 0.01672 0.12075 0.02445 84 10 N 1S 0.00000 -0.00711 0.00000 0.03176 0.03203 85 2S 0.00000 0.01328 0.00000 -0.06870 -0.07654 86 2PX 0.00000 0.27533 0.00000 -0.06732 0.26464 87 2PY -0.20326 0.00000 0.29261 0.00000 0.00000 88 2PZ 0.00000 0.10413 0.00000 -0.09425 0.19724 89 3S 0.00000 0.02696 0.00000 -0.11853 -0.13171 90 3PX 0.00000 0.12481 0.00000 -0.02427 0.12110 91 3PY -0.09247 0.00000 0.13707 0.00000 0.00000 92 3PZ 0.00000 0.04978 0.00000 -0.05184 0.10379 93 4XX 0.00000 -0.00690 0.00000 -0.00668 0.00178 94 4YY 0.00000 0.00011 0.00000 0.01881 -0.00630 95 4ZZ 0.00000 0.01016 0.00000 -0.00493 0.01393 96 4XY 0.01096 0.00000 -0.00490 0.00000 0.00000 97 4XZ 0.00000 0.01430 0.00000 -0.00546 0.00887 98 4YZ -0.00712 0.00000 0.00944 0.00000 0.00000 99 11 H 1S 0.00000 0.16030 0.00000 -0.09700 0.17466 100 2S 0.00000 0.08433 0.00000 -0.04918 0.12095 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43705 -0.41454 -0.37811 -0.35586 -0.32313 1 1 O 1S 0.00000 -0.01165 0.00000 0.05244 0.02938 2 2S 0.00000 0.02707 0.00000 -0.11195 -0.05694 3 2PX 0.00000 -0.12152 0.00000 0.42693 0.23138 4 2PY -0.11018 0.00000 -0.23786 0.00000 0.00000 5 2PZ 0.00000 0.42767 0.00000 0.20549 -0.24576 6 3S 0.00000 0.03369 0.00000 -0.19615 -0.13794 7 3PX 0.00000 -0.07848 0.00000 0.28211 0.15036 8 3PY -0.05164 0.00000 -0.13369 0.00000 0.00000 9 3PZ 0.00000 0.27195 0.00000 0.13886 -0.17164 10 4XX 0.00000 -0.00790 0.00000 0.02111 0.01110 11 4YY 0.00000 0.00284 0.00000 -0.00009 0.00411 12 4ZZ 0.00000 0.00304 0.00000 -0.00252 0.00003 13 4XY -0.01350 0.00000 -0.01015 0.00000 0.00000 14 4XZ 0.00000 0.02330 0.00000 0.00918 -0.00892 15 4YZ 0.00004 0.00000 -0.00034 0.00000 0.00000 16 2 C 1S -0.01538 0.00971 0.01621 -0.01794 0.00265 17 2S 0.04029 -0.02081 -0.03033 0.04136 -0.00434 18 2PX 0.18107 -0.02704 0.02311 -0.15844 -0.16232 19 2PY 0.22305 -0.03650 0.18567 0.06108 0.01819 20 2PZ -0.00521 0.20592 0.00326 0.03353 -0.00951 21 3S 0.02804 -0.03359 -0.06920 0.07169 0.01157 22 3PX 0.03547 -0.02855 -0.00970 0.01021 -0.01982 23 3PY 0.06501 -0.00264 0.05155 -0.01037 0.00703 24 3PZ -0.00114 0.11796 0.00265 0.02880 -0.02036 25 4XX 0.00386 0.00429 0.00369 -0.01439 -0.00613 26 4YY -0.01053 -0.00253 -0.00234 0.01883 0.01278 27 4ZZ -0.00099 0.00047 -0.00060 -0.00318 -0.00113 28 4XY -0.00744 0.00138 -0.02633 0.00126 0.00413 29 4XZ -0.00031 -0.00305 0.00079 -0.00715 0.01125 30 4YZ -0.00043 0.01452 -0.00028 0.00572 -0.00724 31 3 C 1S -0.02058 -0.01021 -0.00906 0.02315 -0.00096 32 2S 0.04943 0.02077 0.01157 -0.04764 0.00312 33 2PX -0.16394 0.03776 -0.01814 0.13575 0.16648 34 2PY 0.20063 0.04470 -0.24628 -0.05089 0.02735 35 2PZ -0.00301 0.11961 0.01716 -0.09017 0.14815 36 3S 0.06171 0.04393 0.05487 -0.08755 -0.03321 37 3PX -0.03896 -0.00289 -0.02158 0.07755 0.07299 38 3PY 0.06728 0.00628 -0.07319 0.02557 0.00739 39 3PZ -0.00322 0.06211 0.00561 -0.06094 0.10744 40 4XX 0.00447 -0.00594 -0.00516 0.00193 -0.00889 41 4YY -0.01120 0.00546 0.00705 0.00431 0.01210 42 4ZZ -0.00105 -0.00149 0.00025 0.00194 -0.00205 43 4XY 0.00223 0.00169 -0.02375 -0.00211 -0.00263 44 4XZ -0.00030 -0.00659 0.00095 -0.00574 0.00576 45 4YZ -0.00043 0.00359 0.00142 -0.00699 0.00858 46 4 C 1S 0.02058 -0.01021 0.00906 0.02315 -0.00096 47 2S -0.04943 0.02077 -0.01157 -0.04764 0.00312 48 2PX 0.16394 0.03776 0.01814 0.13575 0.16648 49 2PY 0.20063 -0.04470 -0.24628 0.05089 -0.02735 50 2PZ 0.00301 0.11961 -0.01716 -0.09017 0.14816 51 3S -0.06171 0.04393 -0.05487 -0.08755 -0.03321 52 3PX 0.03896 -0.00289 0.02158 0.07755 0.07299 53 3PY 0.06728 -0.00628 -0.07319 -0.02557 -0.00739 54 3PZ 0.00322 0.06211 -0.00561 -0.06094 0.10744 55 4XX -0.00447 -0.00594 0.00516 0.00193 -0.00889 56 4YY 0.01120 0.00546 -0.00705 0.00431 0.01210 57 4ZZ 0.00105 -0.00149 -0.00025 0.00194 -0.00205 58 4XY 0.00223 -0.00169 -0.02375 0.00211 0.00263 59 4XZ 0.00030 -0.00659 -0.00095 -0.00574 0.00576 60 4YZ -0.00043 -0.00359 0.00142 0.00699 -0.00858 61 5 C 1S 0.01538 0.00971 -0.01621 -0.01794 0.00265 62 2S -0.04029 -0.02081 0.03033 0.04136 -0.00434 63 2PX -0.18107 -0.02704 -0.02311 -0.15844 -0.16232 64 2PY 0.22305 0.03650 0.18566 -0.06108 -0.01819 65 2PZ 0.00521 0.20592 -0.00326 0.03353 -0.00951 66 3S -0.02804 -0.03359 0.06920 0.07169 0.01157 67 3PX -0.03547 -0.02855 0.00970 0.01021 -0.01982 68 3PY 0.06501 0.00264 0.05155 0.01037 -0.00703 69 3PZ 0.00113 0.11796 -0.00265 0.02880 -0.02036 70 4XX -0.00386 0.00429 -0.00369 -0.01439 -0.00613 71 4YY 0.01053 -0.00253 0.00234 0.01883 0.01278 72 4ZZ 0.00099 0.00047 0.00060 -0.00318 -0.00113 73 4XY -0.00744 -0.00138 -0.02633 -0.00126 -0.00413 74 4XZ 0.00031 -0.00305 -0.00079 -0.00715 0.01125 75 4YZ -0.00043 -0.01452 -0.00028 -0.00572 0.00724 76 6 H 1S -0.15549 0.01780 -0.14450 0.05691 0.06370 77 2S -0.13993 0.01840 -0.13858 0.04739 0.07267 78 7 H 1S -0.13336 -0.00114 0.16136 0.05539 0.05487 79 2S -0.12269 -0.00518 0.15818 0.07670 0.05694 80 8 H 1S 0.15550 0.01780 0.14450 0.05691 0.06370 81 2S 0.13993 0.01840 0.13858 0.04739 0.07267 82 9 H 1S 0.13336 -0.00114 -0.16136 0.05539 0.05487 83 2S 0.12269 -0.00518 -0.15818 0.07670 0.05694 84 10 N 1S 0.00000 0.00932 0.00000 -0.02264 0.03267 85 2S 0.00000 -0.02034 0.00000 0.06060 -0.07067 86 2PX 0.00000 -0.15294 0.00000 0.04876 -0.22587 87 2PY -0.07621 0.00000 0.29392 0.00000 0.00000 88 2PZ 0.00000 0.07389 0.00000 -0.23626 0.28885 89 3S 0.00000 -0.01677 0.00000 0.02661 -0.12164 90 3PX 0.00000 -0.08248 0.00000 0.07073 -0.16418 91 3PY -0.01728 0.00000 0.15831 0.00000 0.00000 92 3PZ 0.00000 0.05552 0.00000 -0.15503 0.20367 93 4XX 0.00000 -0.00293 0.00000 -0.00244 -0.00823 94 4YY 0.00000 0.00070 0.00000 0.00972 0.00245 95 4ZZ 0.00000 0.00158 0.00000 -0.00857 0.01059 96 4XY 0.01130 0.00000 -0.00999 0.00000 0.00000 97 4XZ 0.00000 -0.01380 0.00000 0.00639 -0.01910 98 4YZ -0.00180 0.00000 0.00802 0.00000 0.00000 99 11 H 1S 0.00000 -0.06441 0.00000 -0.05128 -0.04572 100 2S 0.00000 -0.05368 0.00000 -0.05065 -0.04292 21 22 23 24 25 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.27139 -0.16393 0.01046 0.07175 0.09584 1 1 O 1S 0.00000 0.00291 0.00000 -0.03853 -0.02851 2 2S 0.00000 -0.00206 0.00000 0.07285 0.04828 3 2PX 0.00000 0.00070 0.00000 0.12793 0.08121 4 2PY 0.00380 0.00000 0.00113 0.00000 0.00000 5 2PZ 0.00000 0.34098 0.00000 0.11125 -0.24035 6 3S 0.00000 -0.03679 0.00000 0.40464 0.31653 7 3PX 0.00000 -0.00523 0.00000 0.19086 0.13143 8 3PY 0.00216 0.00000 0.00290 0.00000 0.00000 9 3PZ 0.00000 0.29953 0.00000 0.12118 -0.26725 10 4XX 0.00000 0.00088 0.00000 -0.00806 -0.00652 11 4YY 0.00000 0.00194 0.00000 -0.00680 -0.00860 12 4ZZ 0.00000 0.00156 0.00000 -0.01045 -0.00905 13 4XY 0.00016 0.00000 0.00056 0.00000 0.00000 14 4XZ 0.00000 0.00501 0.00000 -0.00021 0.00155 15 4YZ -0.01406 0.00000 0.02484 0.00000 0.00000 16 2 C 1S -0.00162 0.00514 0.00250 -0.00126 0.00781 17 2S 0.00331 -0.01006 -0.00640 0.01882 -0.00713 18 2PX -0.00045 -0.02455 -0.00118 0.03425 0.02101 19 2PY 0.00202 0.00243 -0.00338 -0.11571 -0.06830 20 2PZ 0.30811 -0.22746 -0.32854 -0.13041 0.28767 21 3S 0.00866 -0.02743 0.00396 0.00859 -0.11654 22 3PX -0.00009 -0.01258 0.00979 0.07860 0.06824 23 3PY 0.00012 0.02346 0.00407 -0.20989 -0.11551 24 3PZ 0.19556 -0.17558 -0.42873 -0.16140 0.41931 25 4XX 0.00051 0.00112 0.00136 -0.00178 -0.00244 26 4YY -0.00009 0.00131 0.00003 0.00536 0.00531 27 4ZZ -0.00061 0.00001 -0.00023 -0.00322 -0.00204 28 4XY 0.00084 0.00096 0.00108 -0.01684 -0.00902 29 4XZ 0.01177 -0.01930 0.01940 0.00474 -0.01090 30 4YZ -0.00199 0.01195 0.00147 0.00571 -0.00965 31 3 C 1S -0.00186 -0.00515 -0.00475 -0.01172 0.00335 32 2S 0.00124 0.01701 0.00530 0.03607 0.01510 33 2PX 0.01134 0.01597 0.01065 0.00988 -0.01487 34 2PY 0.01646 0.01588 0.01526 -0.13405 -0.06236 35 2PZ 0.30055 -0.21003 0.31950 0.11946 -0.28061 36 3S 0.01075 -0.02298 0.03066 0.08727 -0.13901 37 3PX 0.01099 -0.01334 0.04412 0.01660 -0.11299 38 3PY 0.00896 -0.02861 0.01446 -0.32121 -0.20168 39 3PZ 0.20142 -0.18230 0.43420 0.11149 -0.44199 40 4XX -0.00058 -0.00404 -0.00082 0.00481 -0.00210 41 4YY -0.00109 0.00461 -0.00150 -0.00027 0.00837 42 4ZZ 0.00014 -0.00182 -0.00053 -0.00568 -0.00354 43 4XY 0.00043 -0.00265 -0.00045 0.01990 0.00925 44 4XZ -0.01200 0.02078 0.01995 0.00473 -0.01240 45 4YZ -0.00160 0.01064 -0.00173 0.00154 0.00861 46 4 C 1S 0.00186 -0.00515 0.00475 -0.01172 0.00335 47 2S -0.00124 0.01701 -0.00530 0.03607 0.01510 48 2PX -0.01134 0.01597 -0.01065 0.00988 -0.01487 49 2PY 0.01646 -0.01588 0.01526 0.13405 0.06236 50 2PZ -0.30055 -0.21003 -0.31950 0.11945 -0.28061 51 3S -0.01075 -0.02298 -0.03066 0.08727 -0.13901 52 3PX -0.01099 -0.01334 -0.04412 0.01660 -0.11299 53 3PY 0.00896 0.02861 0.01446 0.32121 0.20168 54 3PZ -0.20142 -0.18230 -0.43420 0.11149 -0.44199 55 4XX 0.00058 -0.00404 0.00082 0.00481 -0.00210 56 4YY 0.00109 0.00461 0.00150 -0.00027 0.00837 57 4ZZ -0.00014 -0.00182 0.00053 -0.00568 -0.00354 58 4XY 0.00043 0.00265 -0.00045 -0.01990 -0.00925 59 4XZ 0.01200 0.02078 -0.01995 0.00473 -0.01240 60 4YZ -0.00160 -0.01064 -0.00173 -0.00154 -0.00861 61 5 C 1S 0.00162 0.00514 -0.00250 -0.00126 0.00781 62 2S -0.00331 -0.01006 0.00640 0.01882 -0.00714 63 2PX 0.00045 -0.02455 0.00118 0.03425 0.02101 64 2PY 0.00202 -0.00243 -0.00338 0.11571 0.06830 65 2PZ -0.30811 -0.22746 0.32854 -0.13041 0.28767 66 3S -0.00866 -0.02743 -0.00396 0.00859 -0.11654 67 3PX 0.00009 -0.01258 -0.00979 0.07859 0.06824 68 3PY 0.00012 -0.02346 0.00407 0.20989 0.11551 69 3PZ -0.19556 -0.17558 0.42873 -0.16140 0.41931 70 4XX -0.00051 0.00112 -0.00136 -0.00178 -0.00244 71 4YY 0.00009 0.00131 -0.00003 0.00536 0.00531 72 4ZZ 0.00061 0.00001 0.00023 -0.00322 -0.00204 73 4XY 0.00084 -0.00096 0.00108 0.01684 0.00902 74 4XZ -0.01177 -0.01930 -0.01940 0.00474 -0.01090 75 4YZ -0.00199 -0.01195 0.00147 -0.00571 0.00965 76 6 H 1S 0.00221 0.00872 0.00657 -0.02311 -0.00781 77 2S 0.00171 0.02582 0.02164 -0.24040 -0.06552 78 7 H 1S -0.00753 0.01680 -0.00699 -0.03370 0.00472 79 2S -0.00981 0.01603 -0.02389 -0.48762 -0.11434 80 8 H 1S -0.00221 0.00872 -0.00657 -0.02311 -0.00781 81 2S -0.00171 0.02582 -0.02164 -0.24040 -0.06552 82 9 H 1S 0.00753 0.01680 0.00699 -0.03370 0.00472 83 2S 0.00981 0.01603 0.02389 -0.48762 -0.11434 84 10 N 1S 0.00000 0.03398 0.00000 -0.09456 -0.03076 85 2S 0.00000 -0.07897 0.00000 0.14554 0.03473 86 2PX 0.00000 -0.11662 0.00000 0.10465 -0.07828 87 2PY -0.00421 0.00000 0.02256 0.00000 0.00000 88 2PZ 0.00000 0.33120 0.00000 0.08538 0.24981 89 3S 0.00000 -0.13773 0.00000 1.25586 0.58443 90 3PX 0.00000 -0.14703 0.00000 0.18860 -0.11841 91 3PY -0.01058 0.00000 0.01593 0.00000 0.00000 92 3PZ 0.00000 0.31352 0.00000 0.29587 0.41832 93 4XX 0.00000 0.00100 0.00000 -0.03329 -0.01025 94 4YY 0.00000 -0.00391 0.00000 -0.01086 -0.01077 95 4ZZ 0.00000 0.01216 0.00000 -0.01733 -0.00373 96 4XY -0.00126 0.00000 -0.00171 0.00000 0.00000 97 4XZ 0.00000 0.00459 0.00000 -0.00385 0.01522 98 4YZ -0.01608 0.00000 -0.02848 0.00000 0.00000 99 11 H 1S 0.00000 0.08040 0.00000 -0.12484 0.05886 100 2S 0.00000 0.11853 0.00000 -1.18392 -0.30776 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.12508 0.13368 0.15080 0.16262 0.17139 1 1 O 1S 0.06037 0.00000 -0.07959 0.00862 0.00000 2 2S -0.07262 0.00000 0.15099 0.03864 0.00000 3 2PX -0.08547 0.00000 0.20759 0.01987 0.00000 4 2PY 0.00000 -0.09206 0.00000 0.00000 0.13257 5 2PZ -0.03154 0.00000 0.02639 -0.01862 0.00000 6 3S -0.76765 0.00000 0.88783 -0.38003 0.00000 7 3PX -0.14266 0.00000 0.32490 -0.17385 0.00000 8 3PY 0.00000 -0.03831 0.00000 0.00000 0.06586 9 3PZ -0.03716 0.00000 0.03725 -0.02531 0.00000 10 4XX 0.01261 0.00000 -0.01444 0.01957 0.00000 11 4YY 0.03815 0.00000 -0.01992 -0.00031 0.00000 12 4ZZ 0.02965 0.00000 -0.02007 0.01974 0.00000 13 4XY 0.00000 0.00861 0.00000 0.00000 -0.01883 14 4XZ -0.00011 0.00000 0.00004 0.00008 0.00000 15 4YZ 0.00000 0.00043 0.00000 0.00000 0.00063 16 2 C 1S -0.06786 -0.01845 0.03949 0.05575 -0.07921 17 2S 0.10730 0.02264 -0.07064 -0.10614 0.14570 18 2PX -0.16397 -0.07607 0.04378 0.09015 -0.05088 19 2PY -0.01526 -0.21951 -0.18815 0.14089 -0.08710 20 2PZ 0.03096 -0.00163 -0.01556 0.02087 -0.00871 21 3S 0.97838 0.51469 -0.23655 -0.61740 1.21579 22 3PX -0.45509 -0.27256 0.34109 0.24825 0.03308 23 3PY -0.07689 -0.42549 -0.31298 0.71784 -0.70754 24 3PZ 0.04475 -0.00311 -0.05748 0.03766 -0.02061 25 4XX 0.00339 0.00124 -0.00123 0.00799 -0.01558 26 4YY -0.01931 0.00372 0.01570 0.00964 -0.00308 27 4ZZ 0.00368 -0.00220 -0.00842 0.00252 0.00181 28 4XY 0.00228 -0.01858 -0.01957 0.00121 0.01161 29 4XZ -0.00193 0.00066 -0.00045 -0.00146 0.00047 30 4YZ -0.00087 0.00017 -0.00156 -0.00050 0.00040 31 3 C 1S -0.05265 -0.02682 -0.02143 -0.07054 0.07771 32 2S 0.06822 0.03267 0.05057 0.12516 -0.14167 33 2PX 0.14379 0.07613 0.01073 0.10185 -0.04269 34 2PY -0.04397 -0.21846 -0.08411 -0.02869 0.07126 35 2PZ -0.04699 0.00297 0.01529 -0.03011 0.00696 36 3S 0.90838 0.66686 -0.01340 0.81987 -1.20305 37 3PX 0.40982 0.23571 0.15707 0.36407 0.08826 38 3PY -0.03271 -0.49058 -0.38762 -0.46061 0.67168 39 3PZ -0.05726 0.00223 0.13561 -0.06519 0.02035 40 4XX 0.00338 0.00056 -0.01066 -0.00059 0.01375 41 4YY -0.01737 0.00160 -0.00024 -0.01922 -0.00178 42 4ZZ 0.00177 -0.00250 0.00262 0.00192 -0.00074 43 4XY -0.00367 0.01724 0.01709 -0.01726 0.00991 44 4XZ -0.00026 -0.00047 0.00205 -0.00050 -0.00089 45 4YZ 0.00160 -0.00068 -0.00826 0.00415 -0.00141 46 4 C 1S -0.05265 0.02682 -0.02143 -0.07054 -0.07771 47 2S 0.06822 -0.03267 0.05057 0.12516 0.14167 48 2PX 0.14379 -0.07613 0.01073 0.10185 0.04269 49 2PY 0.04397 -0.21846 0.08411 0.02869 0.07126 50 2PZ -0.04699 -0.00297 0.01529 -0.03011 -0.00696 51 3S 0.90838 -0.66686 -0.01340 0.81986 1.20306 52 3PX 0.40982 -0.23571 0.15707 0.36407 -0.08825 53 3PY 0.03271 -0.49059 0.38762 0.46060 0.67168 54 3PZ -0.05726 -0.00223 0.13561 -0.06519 -0.02035 55 4XX 0.00338 -0.00056 -0.01066 -0.00059 -0.01375 56 4YY -0.01737 -0.00160 -0.00024 -0.01922 0.00178 57 4ZZ 0.00177 0.00250 0.00262 0.00192 0.00074 58 4XY 0.00367 0.01724 -0.01709 0.01726 0.00991 59 4XZ -0.00026 0.00047 0.00205 -0.00050 0.00089 60 4YZ -0.00160 -0.00068 0.00826 -0.00415 -0.00141 61 5 C 1S -0.06786 0.01845 0.03949 0.05575 0.07920 62 2S 0.10730 -0.02264 -0.07064 -0.10614 -0.14570 63 2PX -0.16397 0.07607 0.04379 0.09015 0.05088 64 2PY 0.01526 -0.21951 0.18815 -0.14089 -0.08710 65 2PZ 0.03096 0.00163 -0.01556 0.02087 0.00871 66 3S 0.97838 -0.51469 -0.23656 -0.61740 -1.21578 67 3PX -0.45509 0.27256 0.34109 0.24825 -0.03309 68 3PY 0.07689 -0.42549 0.31298 -0.71784 -0.70754 69 3PZ 0.04475 0.00311 -0.05748 0.03766 0.02061 70 4XX 0.00339 -0.00124 -0.00123 0.00799 0.01558 71 4YY -0.01931 -0.00372 0.01570 0.00964 0.00308 72 4ZZ 0.00368 0.00220 -0.00842 0.00252 -0.00181 73 4XY -0.00228 -0.01858 0.01957 -0.00121 0.01161 74 4XZ -0.00193 -0.00066 -0.00045 -0.00146 -0.00047 75 4YZ 0.00087 0.00017 0.00156 0.00050 0.00040 76 6 H 1S -0.04880 -0.04950 0.02459 0.05889 -0.03344 77 2S -0.92585 -0.96475 0.00986 1.19584 -1.16676 78 7 H 1S -0.03487 -0.05325 -0.07568 -0.04167 0.01859 79 2S -0.76932 -1.07415 -0.61828 -1.02381 1.08382 80 8 H 1S -0.04880 0.04950 0.02459 0.05889 0.03344 81 2S -0.92585 0.96475 0.00987 1.19584 1.16676 82 9 H 1S -0.03487 0.05325 -0.07568 -0.04167 -0.01859 83 2S -0.76932 1.07416 -0.61828 -1.02381 -1.08382 84 10 N 1S 0.05998 0.00000 0.02350 0.04439 0.00000 85 2S -0.07761 0.00000 -0.03293 -0.13502 0.00000 86 2PX 0.03742 0.00000 -0.25180 0.18806 0.00000 87 2PY 0.00000 -0.07464 0.00000 0.00000 -0.13362 88 2PZ -0.00123 0.00000 -0.16509 0.02099 0.00000 89 3S -0.92206 0.00000 -0.35326 -0.17024 0.00000 90 3PX 0.09837 0.00000 -0.71847 0.15212 0.00000 91 3PY 0.00000 -0.01460 0.00000 0.00000 -0.13779 92 3PZ -0.05227 0.00000 -0.39402 0.07945 0.00000 93 4XX -0.00017 0.00000 0.00563 -0.00581 0.00000 94 4YY 0.02806 0.00000 0.01227 0.01502 0.00000 95 4ZZ 0.01645 0.00000 0.00269 -0.00710 0.00000 96 4XY 0.00000 -0.01074 0.00000 0.00000 -0.02311 97 4XZ -0.00005 0.00000 -0.00586 0.00229 0.00000 98 4YZ 0.00000 -0.00164 0.00000 0.00000 -0.00467 99 11 H 1S 0.01119 0.00000 0.05833 0.00225 0.00000 100 2S 0.21203 0.00000 1.29102 -0.19932 0.00000 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.23369 0.30552 0.32362 0.43045 0.45408 1 1 O 1S 0.00000 0.07844 0.00000 0.00000 -0.03741 2 2S 0.00000 -0.07287 0.00000 0.00000 0.07529 3 2PX 0.00000 0.01467 0.00000 0.00000 0.18670 4 2PY -0.38109 0.00000 0.18233 0.29698 0.00000 5 2PZ 0.00000 0.00749 0.00000 0.00000 -0.00632 6 3S 0.00000 -1.42303 0.00000 -0.00001 0.69450 7 3PX 0.00000 -0.26475 0.00000 0.00000 0.63552 8 3PY -0.74864 0.00000 0.21858 0.98666 0.00000 9 3PZ 0.00000 -0.00131 0.00000 0.00000 -0.00978 10 4XX 0.00000 0.02424 0.00000 0.00000 0.00235 11 4YY 0.00000 0.03586 0.00000 0.00000 0.02950 12 4ZZ 0.00000 0.04063 0.00000 0.00000 -0.03511 13 4XY -0.00013 0.00000 -0.03135 0.03576 0.00000 14 4XZ 0.00000 -0.00070 0.00000 0.00000 -0.00176 15 4YZ 0.00107 0.00000 0.00019 0.00281 0.00000 16 2 C 1S 0.05265 0.00490 -0.07462 -0.00599 0.08693 17 2S -0.07957 -0.01815 0.10735 0.02098 0.02421 18 2PX 0.15965 -0.14263 0.11097 -0.03747 -0.22862 19 2PY -0.12970 0.16480 0.24447 0.10279 -0.08076 20 2PZ -0.00490 -0.00584 -0.00379 -0.01446 0.00796 21 3S -0.97153 -0.81025 1.77587 -1.26317 -2.71928 22 3PX 0.52963 -0.90737 1.42397 -2.14736 -1.79396 23 3PY -0.32929 0.94320 0.84794 1.00363 -0.87383 24 3PZ -0.01344 -0.04418 -0.03377 -0.02083 0.06883 25 4XX 0.00107 0.00777 -0.01959 -0.00564 0.05227 26 4YY 0.00734 -0.00756 -0.00267 -0.01044 -0.00426 27 4ZZ -0.00975 0.00641 0.00643 0.01536 -0.01910 28 4XY -0.03366 -0.01572 -0.00219 -0.00803 0.01404 29 4XZ 0.00186 0.00078 0.00008 0.00332 0.00308 30 4YZ -0.00059 -0.00181 0.00021 -0.00023 -0.00011 31 3 C 1S 0.04622 0.01023 0.07533 0.01792 -0.09672 32 2S -0.05352 -0.04883 -0.11603 -0.04086 0.10110 33 2PX -0.14608 -0.11761 0.04406 -0.11644 -0.24457 34 2PY -0.08341 -0.23981 -0.27374 -0.14439 0.09689 35 2PZ 0.01411 0.01450 0.00084 0.02452 0.06585 36 3S -1.07971 0.48135 -1.84248 1.00236 2.94514 37 3PX -0.58000 -1.10986 1.42226 -2.20515 -1.64847 38 3PY -0.31939 -1.32195 -0.89496 -1.00323 1.26277 39 3PZ 0.06798 0.14214 0.00384 0.12391 -0.10683 40 4XX 0.00536 -0.02664 0.02058 0.01847 -0.03131 41 4YY 0.00296 0.02265 -0.00675 0.01360 0.01217 42 4ZZ -0.00631 -0.00681 -0.00637 -0.01896 0.01406 43 4XY 0.03333 -0.00445 -0.00773 0.01047 0.00063 44 4XZ -0.00249 -0.00010 -0.00163 -0.00397 -0.00196 45 4YZ -0.00209 -0.01100 -0.00034 -0.00382 0.00581 46 4 C 1S -0.04622 0.01023 -0.07533 -0.01792 -0.09672 47 2S 0.05352 -0.04883 0.11603 0.04086 0.10110 48 2PX 0.14608 -0.11761 -0.04406 0.11644 -0.24457 49 2PY -0.08341 0.23981 -0.27374 -0.14439 -0.09689 50 2PZ -0.01411 0.01450 -0.00084 -0.02452 0.06585 51 3S 1.07971 0.48135 1.84248 -1.00236 2.94514 52 3PX 0.57999 -1.10987 -1.42226 2.20516 -1.64846 53 3PY -0.31939 1.32195 -0.89496 -1.00323 -1.26278 54 3PZ -0.06798 0.14214 -0.00384 -0.12391 -0.10683 55 4XX -0.00536 -0.02664 -0.02058 -0.01847 -0.03131 56 4YY -0.00296 0.02265 0.00675 -0.01360 0.01216 57 4ZZ 0.00631 -0.00681 0.00637 0.01896 0.01406 58 4XY 0.03333 0.00445 -0.00773 0.01047 -0.00063 59 4XZ 0.00249 -0.00010 0.00163 0.00397 -0.00196 60 4YZ -0.00209 0.01100 -0.00034 -0.00382 -0.00581 61 5 C 1S -0.05265 0.00490 0.07462 0.00599 0.08693 62 2S 0.07957 -0.01815 -0.10735 -0.02098 0.02421 63 2PX -0.15965 -0.14263 -0.11097 0.03748 -0.22862 64 2PY -0.12970 -0.16480 0.24447 0.10279 0.08077 65 2PZ 0.00490 -0.00584 0.00379 0.01446 0.00796 66 3S 0.97152 -0.81026 -1.77586 1.26318 -2.71927 67 3PX -0.52963 -0.90736 -1.42397 2.14736 -1.79396 68 3PY -0.32929 -0.94320 0.84794 1.00363 0.87383 69 3PZ 0.01344 -0.04418 0.03377 0.02083 0.06883 70 4XX -0.00107 0.00777 0.01959 0.00564 0.05228 71 4YY -0.00734 -0.00756 0.00267 0.01044 -0.00426 72 4ZZ 0.00975 0.00641 -0.00643 -0.01536 -0.01910 73 4XY -0.03366 0.01572 -0.00219 -0.00803 -0.01404 74 4XZ -0.00186 0.00078 -0.00008 -0.00332 0.00308 75 4YZ -0.00059 0.00181 0.00021 -0.00023 0.00011 76 6 H 1S -0.06033 -0.09043 -0.02766 -0.10217 0.12263 77 2S 0.38411 0.30916 0.89049 -0.13104 -0.70607 78 7 H 1S -0.07368 0.09646 0.01091 0.08488 -0.03284 79 2S 0.33921 -0.56425 -0.86818 0.09516 0.75633 80 8 H 1S 0.06033 -0.09043 0.02766 0.10217 0.12263 81 2S -0.38411 0.30915 -0.89049 0.13104 -0.70607 82 9 H 1S 0.07368 0.09646 -0.01091 -0.08488 -0.03284 83 2S -0.33921 -0.56425 0.86818 -0.09516 0.75633 84 10 N 1S 0.00000 -0.08944 0.00000 0.00000 0.05607 85 2S 0.00000 0.08876 0.00000 0.00000 -0.10171 86 2PX 0.00000 -0.15983 0.00000 0.00000 0.17334 87 2PY -0.34288 0.00000 -0.14145 -0.39908 0.00000 88 2PZ 0.00000 -0.09332 0.00000 0.00000 0.02044 89 3S 0.00000 2.07409 -0.00001 0.00000 -1.24119 90 3PX 0.00000 -0.90071 0.00000 0.00000 1.14989 91 3PY -0.98972 0.00000 -0.39626 -1.42826 0.00000 92 3PZ 0.00000 -0.06601 0.00000 0.00000 0.00494 93 4XX 0.00000 0.00077 0.00000 0.00000 0.01646 94 4YY 0.00000 -0.04502 0.00000 0.00000 -0.03678 95 4ZZ 0.00000 -0.02034 0.00000 0.00000 0.01981 96 4XY -0.01146 0.00000 -0.05478 -0.00085 0.00000 97 4XZ 0.00000 0.01337 0.00000 0.00000 0.00139 98 4YZ -0.01081 0.00000 -0.00670 -0.00769 0.00000 99 11 H 1S 0.00000 0.10772 0.00000 0.00000 0.06767 100 2S 0.00000 0.50267 0.00000 0.00000 -0.37156 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.47691 0.51993 0.53154 0.57437 0.58274 1 1 O 1S 0.00000 0.00156 -0.00848 0.00392 0.00000 2 2S 0.00000 -0.00579 -0.10392 -0.12949 0.00000 3 2PX 0.00000 -0.01311 -0.23396 -0.31455 0.00000 4 2PY 0.15569 0.00000 0.00000 0.00000 -0.00920 5 2PZ 0.00000 0.08970 0.00771 -0.00135 0.00000 6 3S 0.00000 -0.03832 0.70830 1.10317 0.00000 7 3PX 0.00000 -0.04687 0.06776 0.31454 0.00000 8 3PY -0.25236 0.00000 0.00000 0.00000 -0.00433 9 3PZ 0.00000 0.12539 0.00510 0.02781 0.00000 10 4XX 0.00000 -0.00075 -0.02049 -0.02121 0.00000 11 4YY 0.00000 -0.00868 0.01025 0.13548 0.00000 12 4ZZ 0.00000 0.00479 -0.03785 -0.11600 0.00000 13 4XY -0.09464 0.00000 0.00000 0.00000 0.00170 14 4XZ 0.00000 0.02121 0.00048 0.00714 0.00000 15 4YZ -0.00039 0.00000 0.00000 0.00000 -0.02697 16 2 C 1S -0.02656 -0.00530 -0.00994 -0.02389 -0.00032 17 2S 0.02646 -0.01201 -0.30466 0.59417 0.01571 18 2PX -0.33595 0.01293 -0.37642 -0.17887 0.01218 19 2PY 0.27578 -0.00773 0.08473 0.48092 -0.00576 20 2PZ -0.00811 0.54596 0.00040 0.05899 0.50492 21 3S -0.51073 0.18862 -0.01816 -0.75735 0.00195 22 3PX 0.61988 0.13336 0.63756 0.46566 0.02161 23 3PY -0.38943 0.05231 -0.32312 -0.63773 0.00354 24 3PZ 0.00257 -0.53107 -0.00608 -0.07257 -0.52963 25 4XX -0.06708 -0.00383 -0.05801 0.07574 0.00160 26 4YY -0.00547 0.00283 -0.02762 -0.04964 0.00387 27 4ZZ 0.02559 -0.00004 0.01094 0.01724 -0.00151 28 4XY 0.02462 -0.00181 0.03120 0.03021 0.00036 29 4XZ 0.00159 0.02375 0.00060 -0.00051 0.04024 30 4YZ 0.00038 -0.00013 0.00096 0.00036 0.02989 31 3 C 1S -0.00702 0.00702 -0.03082 -0.00954 0.00228 32 2S -0.03664 -0.02491 -0.28680 0.31371 0.01796 33 2PX 0.38087 0.02536 0.31599 -0.03679 0.01799 34 2PY 0.15115 -0.03428 0.07888 0.10267 0.00535 35 2PZ 0.00735 0.45552 -0.00701 -0.02116 0.52015 36 3S -0.32610 -0.14560 0.16949 -0.55883 -0.04828 37 3PX -0.85870 0.11549 -0.58871 0.09098 0.00671 38 3PY -0.33562 -0.01345 -0.04294 -0.00793 0.01196 39 3PZ 0.01772 -0.36028 0.02051 0.03720 -0.53153 40 4XX -0.02916 -0.00323 -0.07611 0.02715 0.00383 41 4YY 0.01616 0.01138 -0.02470 0.00200 0.00572 42 4ZZ 0.00851 -0.00288 0.02255 0.00368 -0.00029 43 4XY -0.00404 0.00032 -0.02635 -0.01554 0.00198 44 4XZ 0.00120 -0.02544 0.00217 -0.00407 -0.03835 45 4YZ 0.00016 -0.00269 0.00151 -0.00556 0.03011 46 4 C 1S 0.00703 0.00702 -0.03082 -0.00954 -0.00228 47 2S 0.03664 -0.02491 -0.28680 0.31371 -0.01796 48 2PX -0.38087 0.02536 0.31599 -0.03679 -0.01799 49 2PY 0.15115 0.03428 -0.07888 -0.10267 0.00535 50 2PZ -0.00735 0.45552 -0.00701 -0.02117 -0.52015 51 3S 0.32608 -0.14560 0.16949 -0.55883 0.04828 52 3PX 0.85871 0.11549 -0.58871 0.09099 -0.00671 53 3PY -0.33560 0.01345 0.04294 0.00793 0.01196 54 3PZ -0.01772 -0.36028 0.02051 0.03720 0.53153 55 4XX 0.02916 -0.00323 -0.07611 0.02715 -0.00383 56 4YY -0.01616 0.01138 -0.02470 0.00200 -0.00572 57 4ZZ -0.00851 -0.00288 0.02255 0.00368 0.00029 58 4XY -0.00404 -0.00032 0.02635 0.01554 0.00198 59 4XZ -0.00120 -0.02544 0.00217 -0.00407 0.03835 60 4YZ 0.00016 0.00269 -0.00151 0.00556 0.03011 61 5 C 1S 0.02656 -0.00530 -0.00994 -0.02389 0.00033 62 2S -0.02646 -0.01201 -0.30466 0.59417 -0.01571 63 2PX 0.33595 0.01293 -0.37642 -0.17887 -0.01218 64 2PY 0.27578 0.00773 -0.08473 -0.48092 -0.00576 65 2PZ 0.00811 0.54596 0.00040 0.05899 -0.50492 66 3S 0.51075 0.18862 -0.01816 -0.75734 -0.00195 67 3PX -0.61987 0.13336 0.63756 0.46566 -0.02162 68 3PY -0.38944 -0.05231 0.32312 0.63773 0.00353 69 3PZ -0.00257 -0.53107 -0.00608 -0.07257 0.52962 70 4XX 0.06707 -0.00383 -0.05801 0.07574 -0.00160 71 4YY 0.00547 0.00283 -0.02762 -0.04964 -0.00387 72 4ZZ -0.02559 -0.00004 0.01094 0.01724 0.00151 73 4XY 0.02462 0.00181 -0.03120 -0.03021 0.00036 74 4XZ -0.00159 0.02375 0.00060 -0.00051 -0.04024 75 4YZ 0.00038 0.00013 -0.00096 -0.00036 0.02989 76 6 H 1S -0.05298 0.00029 -0.05391 -0.03576 0.00826 77 2S 0.06271 0.04251 -0.03811 0.18952 0.00478 78 7 H 1S 0.00658 0.01982 -0.08045 -0.02012 0.01484 79 2S 0.00289 -0.06395 0.00232 0.03447 0.00757 80 8 H 1S 0.05298 0.00029 -0.05391 -0.03576 -0.00826 81 2S -0.06270 0.04251 -0.03811 0.18952 -0.00478 82 9 H 1S -0.00658 0.01982 -0.08045 -0.02013 -0.01484 83 2S -0.00290 -0.06395 0.00232 0.03447 -0.00757 84 10 N 1S 0.00000 0.00237 0.02188 -0.00128 0.00000 85 2S 0.00000 -0.03176 -0.21801 0.04431 0.00000 86 2PX 0.00000 -0.09441 0.24047 -0.00744 0.00000 87 2PY -0.06155 0.00000 0.00000 0.00000 -0.01701 88 2PZ 0.00000 0.09679 -0.03231 -0.07338 0.00000 89 3S 0.00001 -0.02756 0.42929 0.07296 0.00000 90 3PX -0.00001 0.00188 0.03265 -0.17348 0.00000 91 3PY -0.28917 0.00000 0.00000 0.00000 0.04006 92 3PZ 0.00000 0.03509 0.00225 0.03132 0.00000 93 4XX 0.00000 -0.00483 -0.00217 -0.00851 0.00000 94 4YY 0.00000 -0.02761 -0.01696 0.06115 0.00000 95 4ZZ 0.00000 0.00243 -0.02815 -0.02141 0.00000 96 4XY 0.07262 0.00000 0.00000 0.00000 -0.00577 97 4XZ 0.00000 -0.00051 0.01255 0.00098 0.00000 98 4YZ -0.00163 0.00000 0.00000 0.00000 -0.02278 99 11 H 1S 0.00000 0.06296 0.10929 -0.00626 0.00000 100 2S 0.00000 0.04112 -0.09663 0.15205 0.00000 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.60572 0.62202 0.63340 0.65075 0.66237 1 1 O 1S -0.02291 -0.00344 0.00000 -0.00276 0.00000 2 2S 0.05903 0.07778 0.00000 0.03772 0.00000 3 2PX -0.28997 0.06201 0.00000 0.01972 0.00000 4 2PY 0.00000 0.00000 -0.08142 0.00000 -0.00024 5 2PZ -0.00393 0.08993 0.00000 -0.06562 0.00000 6 3S 0.55340 -0.45745 0.00000 -0.35073 0.00000 7 3PX 0.16270 -0.10159 0.00000 -0.08063 0.00000 8 3PY 0.00000 0.00000 -0.30059 0.00000 -0.01428 9 3PZ -0.00352 0.13029 0.00000 -0.08973 0.00000 10 4XX 0.04515 0.01192 0.00000 0.00471 0.00000 11 4YY 0.01630 -0.02017 0.00000 -0.02698 0.00000 12 4ZZ -0.02299 0.03280 0.00000 0.01915 0.00000 13 4XY 0.00000 0.00000 -0.05058 0.00000 -0.00523 14 4XZ -0.00158 0.03618 0.00000 -0.02881 0.00000 15 4YZ 0.00000 0.00000 0.00326 0.00000 -0.02702 16 2 C 1S 0.01102 0.00694 0.02641 -0.00661 0.00417 17 2S 0.16351 -0.01431 0.51688 0.07338 0.06322 18 2PX -0.08762 0.06863 0.03259 0.11262 -0.01810 19 2PY -0.04659 -0.15655 0.04667 -0.13850 0.01497 20 2PZ -0.04539 0.38591 -0.08207 -0.26700 0.54089 21 3S -0.01035 0.15636 -0.94765 -0.08136 -0.14566 22 3PX 0.71399 -0.02106 0.32051 -0.03074 0.02314 23 3PY -0.12661 0.46629 -0.22953 0.49032 0.01234 24 3PZ 0.04485 -0.66941 0.12942 0.47959 -0.94059 25 4XX 0.03151 0.00006 0.04796 -0.02106 0.01004 26 4YY 0.03633 0.03321 0.08946 0.03436 0.01130 27 4ZZ -0.02330 -0.01417 -0.03005 -0.00552 -0.00465 28 4XY 0.06666 0.02524 0.05221 0.02911 0.00709 29 4XZ 0.00066 -0.01222 0.00101 0.01399 -0.01118 30 4YZ -0.00040 0.00985 -0.00402 -0.01067 0.01994 31 3 C 1S 0.02608 -0.00240 0.03567 0.00703 0.00287 32 2S -0.09306 0.25378 0.46004 0.43846 0.04942 33 2PX -0.10616 0.08822 -0.02231 0.28442 -0.03152 34 2PY -0.35734 0.21465 -0.00379 0.31017 0.00033 35 2PZ 0.00162 -0.41403 0.05033 0.36131 -0.53854 36 3S -0.45540 -0.73567 -0.85103 -0.99643 -0.10720 37 3PX 0.49047 -0.13649 -0.08153 -0.53580 -0.03869 38 3PY 0.62793 -0.67207 0.12373 -0.77021 -0.06461 39 3PZ -0.00616 0.71030 -0.08796 -0.57934 0.93192 40 4XX -0.03119 0.02635 0.06444 0.06069 -0.00071 41 4YY 0.07326 -0.02006 0.11208 0.02082 0.01265 42 4ZZ -0.03122 0.00769 -0.04080 -0.00826 -0.00409 43 4XY -0.05892 -0.03744 -0.02972 -0.04519 -0.00465 44 4XZ -0.00134 -0.01551 -0.00329 -0.00100 -0.00963 45 4YZ -0.00724 -0.02316 -0.00299 -0.01487 -0.01706 46 4 C 1S 0.02608 -0.00240 -0.03567 0.00703 -0.00287 47 2S -0.09306 0.25378 -0.46004 0.43846 -0.04941 48 2PX -0.10616 0.08822 0.02231 0.28442 0.03152 49 2PY 0.35734 -0.21465 -0.00379 -0.31017 0.00033 50 2PZ 0.00162 -0.41403 -0.05034 0.36131 0.53854 51 3S -0.45540 -0.73568 0.85103 -0.99643 0.10720 52 3PX 0.49046 -0.13649 0.08153 -0.53580 0.03869 53 3PY -0.62793 0.67206 0.12374 0.77021 -0.06460 54 3PZ -0.00616 0.71030 0.08796 -0.57934 -0.93192 55 4XX -0.03120 0.02635 -0.06444 0.06069 0.00071 56 4YY 0.07326 -0.02006 -0.11208 0.02082 -0.01265 57 4ZZ -0.03122 0.00769 0.04080 -0.00826 0.00409 58 4XY 0.05892 0.03744 -0.02972 0.04519 -0.00465 59 4XZ -0.00134 -0.01551 0.00329 -0.00100 0.00963 60 4YZ 0.00724 0.02316 -0.00299 0.01487 -0.01706 61 5 C 1S 0.01102 0.00694 -0.02641 -0.00661 -0.00417 62 2S 0.16351 -0.01431 -0.51688 0.07337 -0.06322 63 2PX -0.08762 0.06863 -0.03259 0.11262 0.01810 64 2PY 0.04658 0.15655 0.04667 0.13850 0.01497 65 2PZ -0.04539 0.38591 0.08207 -0.26700 -0.54089 66 3S -0.01035 0.15635 0.94765 -0.08136 0.14566 67 3PX 0.71399 -0.02106 -0.32051 -0.03074 -0.02314 68 3PY 0.12661 -0.46629 -0.22953 -0.49032 0.01233 69 3PZ 0.04485 -0.66941 -0.12942 0.47958 0.94059 70 4XX 0.03151 0.00006 -0.04796 -0.02106 -0.01004 71 4YY 0.03633 0.03321 -0.08946 0.03436 -0.01130 72 4ZZ -0.02330 -0.01417 0.03005 -0.00552 0.00465 73 4XY -0.06666 -0.02524 0.05221 -0.02911 0.00709 74 4XZ 0.00066 -0.01222 -0.00101 0.01399 0.01118 75 4YZ 0.00040 -0.00985 -0.00402 0.01067 0.01994 76 6 H 1S 0.36718 0.11553 0.37497 0.08865 0.05116 77 2S 0.00975 0.00418 -0.02686 0.06301 0.00681 78 7 H 1S 0.37051 0.10883 0.39322 0.19277 0.04095 79 2S -0.14838 -0.11751 -0.00070 -0.08131 -0.02837 80 8 H 1S 0.36718 0.11554 -0.37497 0.08865 -0.05116 81 2S 0.00975 0.00418 0.02686 0.06301 -0.00681 82 9 H 1S 0.37050 0.10883 -0.39322 0.19277 -0.04095 83 2S -0.14838 -0.11751 0.00070 -0.08131 0.02837 84 10 N 1S -0.01961 0.00217 0.00000 0.01964 0.00000 85 2S 0.06828 -0.02326 0.00000 -0.14063 0.00000 86 2PX -0.01034 0.34787 0.00000 0.08531 0.00000 87 2PY 0.00000 0.00000 -0.26550 0.00000 -0.03317 88 2PZ -0.05012 -0.28764 0.00000 -0.25955 0.00000 89 3S -0.54756 0.94670 0.00000 1.26025 0.00000 90 3PX -0.03047 -0.71882 0.00000 -0.48386 0.00000 91 3PY 0.00000 0.00000 0.10368 0.00000 -0.07344 92 3PZ -0.02027 -0.00033 0.00000 0.37479 0.00000 93 4XX 0.02972 0.04415 0.00000 0.05028 0.00000 94 4YY -0.10492 0.07568 0.00000 0.06674 0.00000 95 4ZZ 0.03950 -0.04956 0.00000 -0.09490 0.00000 96 4XY 0.00000 0.00000 0.02375 0.00000 0.01222 97 4XZ 0.02166 0.04968 0.00000 0.02125 0.00000 98 4YZ 0.00000 0.00000 -0.00356 0.00000 0.01547 99 11 H 1S 0.19135 0.12429 0.00000 0.28531 0.00000 100 2S -0.20303 0.07971 0.00000 0.19596 0.00000 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69661 0.80572 0.83107 0.84673 0.85125 1 1 O 1S 0.00000 0.00718 0.00000 0.00000 -0.01493 2 2S 0.00000 0.06191 0.00000 0.00000 -0.13664 3 2PX 0.00000 0.05267 0.00000 0.00000 -0.06655 4 2PY -0.15095 0.00000 -0.02134 0.08748 0.00000 5 2PZ 0.00000 -0.11479 0.00000 0.00000 -0.09233 6 3S 0.00000 -0.33546 0.00000 -0.00001 0.84506 7 3PX 0.00000 -0.19068 0.00000 -0.00001 0.50479 8 3PY 0.23722 0.00000 -0.09365 -0.21338 0.00000 9 3PZ 0.00000 0.05986 0.00000 0.00000 0.09494 10 4XX 0.00000 -0.01553 0.00000 0.00000 0.05718 11 4YY 0.00000 0.04346 0.00000 0.00000 -0.09737 12 4ZZ 0.00000 0.03123 0.00000 0.00000 -0.07265 13 4XY 0.06540 0.00000 -0.04673 -0.00390 0.00000 14 4XZ 0.00000 -0.01046 0.00000 0.00000 0.00279 15 4YZ 0.00497 0.00000 -0.00066 -0.00056 0.00000 16 2 C 1S -0.04957 0.00147 0.02383 -0.02019 0.00655 17 2S -0.06672 -0.11347 -0.10288 0.47593 -0.10990 18 2PX 0.51734 -0.08981 0.34807 -0.26119 0.33448 19 2PY -0.23854 -0.00732 0.45102 -0.38122 0.31077 20 2PZ 0.00573 -0.04297 0.00715 0.00122 0.02848 21 3S 0.74403 1.36535 -0.73002 -1.22270 -1.00989 22 3PX -0.27302 0.71871 -1.44460 0.73497 -1.50870 23 3PY 0.46425 0.27474 -1.99152 0.88145 -1.40737 24 3PZ -0.02380 0.17195 0.00347 -0.00265 0.03960 25 4XX -0.10229 0.05312 -0.07056 0.02731 -0.07626 26 4YY 0.01346 -0.02675 0.03278 -0.02901 0.02874 27 4ZZ 0.03734 -0.00395 -0.01573 0.04489 -0.01139 28 4XY -0.03494 -0.01646 0.01250 -0.06814 0.02897 29 4XZ 0.00199 -0.00469 -0.00045 0.00019 -0.00466 30 4YZ -0.00135 0.00205 0.00086 0.00109 0.01599 31 3 C 1S 0.05248 -0.00989 -0.02354 -0.02029 -0.00986 32 2S 0.05731 -0.29022 0.08355 0.44648 0.03841 33 2PX 0.52152 -0.36022 0.29148 0.22554 0.33822 34 2PY 0.19917 0.02380 -0.48605 -0.40164 -0.44043 35 2PZ -0.03705 0.17244 -0.01205 -0.00789 0.01635 36 3S -0.50183 -0.56284 0.95043 -1.17325 1.22365 37 3PX -0.12973 1.50976 -1.16660 -0.61515 -1.47044 38 3PY -0.30609 -0.71288 2.09739 0.94266 1.76347 39 3PZ 0.03934 -0.48718 0.01512 0.01894 -0.24094 40 4XX 0.10853 -0.06115 0.07830 0.03612 0.07196 41 4YY 0.00565 -0.08875 -0.04382 -0.02829 -0.03521 42 4ZZ -0.04116 0.03429 0.01577 0.04366 0.01492 43 4XY -0.00695 -0.00498 0.01509 0.07433 0.03683 44 4XZ -0.00079 0.00280 -0.00073 -0.00007 -0.00253 45 4YZ 0.00049 -0.00239 -0.00001 -0.00135 0.02849 46 4 C 1S -0.05248 -0.00989 0.02354 0.02029 -0.00986 47 2S -0.05731 -0.29022 -0.08355 -0.44648 0.03840 48 2PX -0.52152 -0.36021 -0.29148 -0.22555 0.33822 49 2PY 0.19917 -0.02380 -0.48605 -0.40166 0.44041 50 2PZ 0.03705 0.17244 0.01205 0.00789 0.01635 51 3S 0.50183 -0.56284 -0.95043 1.17321 1.22369 52 3PX 0.12973 1.50976 1.16660 0.61520 -1.47042 53 3PY -0.30609 0.71288 2.09740 0.94272 -1.76343 54 3PZ -0.03934 -0.48718 -0.01512 -0.01893 -0.24094 55 4XX -0.10853 -0.06115 -0.07830 -0.03612 0.07195 56 4YY -0.00565 -0.08875 0.04382 0.02829 -0.03520 57 4ZZ 0.04116 0.03429 -0.01577 -0.04366 0.01492 58 4XY -0.00695 0.00498 0.01509 0.07433 -0.03682 59 4XZ 0.00079 0.00280 0.00073 0.00007 -0.00253 60 4YZ 0.00049 0.00239 -0.00001 -0.00135 -0.02849 61 5 C 1S 0.04957 0.00148 -0.02383 0.02018 0.00655 62 2S 0.06672 -0.11347 0.10287 -0.47593 -0.10992 63 2PX -0.51734 -0.08980 -0.34807 0.26118 0.33448 64 2PY -0.23854 0.00732 0.45102 -0.38121 -0.31078 65 2PZ -0.00573 -0.04297 -0.00715 -0.00122 0.02848 66 3S -0.74403 1.36535 0.73002 1.22273 -1.00984 67 3PX 0.27302 0.71871 1.44460 -0.73492 -1.50873 68 3PY 0.46425 -0.27473 -1.99152 0.88140 1.40740 69 3PZ 0.02380 0.17195 -0.00347 0.00265 0.03960 70 4XX 0.10229 0.05312 0.07056 -0.02731 -0.07626 71 4YY -0.01346 -0.02675 -0.03278 0.02901 0.02874 72 4ZZ -0.03734 -0.00395 0.01573 -0.04489 -0.01140 73 4XY -0.03494 0.01646 0.01250 -0.06814 -0.02898 74 4XZ -0.00199 -0.00469 0.00045 -0.00019 -0.00466 75 4YZ -0.00135 -0.00205 0.00086 0.00109 -0.01599 76 6 H 1S -0.22790 -0.09303 0.27960 -0.26688 0.23037 77 2S 0.12436 0.24579 -1.59049 1.30389 -1.26653 78 7 H 1S 0.20780 -0.10735 -0.30151 -0.27774 -0.27514 79 2S -0.08522 -0.65829 1.54360 1.28493 1.42125 80 8 H 1S 0.22790 -0.09303 -0.27960 0.26687 0.23037 81 2S -0.12436 0.24579 1.59049 -1.30385 -1.26657 82 9 H 1S -0.20780 -0.10735 0.30151 0.27775 -0.27513 83 2S 0.08522 -0.65829 -1.54360 -1.28497 1.42120 84 10 N 1S 0.00000 -0.02412 0.00000 0.00000 0.00001 85 2S 0.00000 0.06214 0.00000 0.00000 0.16984 86 2PX 0.00000 0.37257 0.00000 0.00000 -0.03581 87 2PY 0.00419 0.00000 0.00155 0.02995 0.00000 88 2PZ 0.00000 -0.59996 0.00000 0.00001 -0.37793 89 3S 0.00000 0.00820 0.00000 0.00002 -1.19222 90 3PX 0.00000 -1.24117 0.00000 -0.00001 0.90170 91 3PY 0.14126 0.00000 0.29987 -0.13499 0.00000 92 3PZ 0.00000 0.91689 0.00000 -0.00001 0.63463 93 4XX 0.00000 -0.02926 0.00000 0.00000 -0.08140 94 4YY 0.00000 -0.00917 0.00000 0.00000 0.07242 95 4ZZ 0.00000 0.08674 0.00000 0.00000 0.06772 96 4XY 0.06148 0.00000 -0.05665 0.00112 0.00000 97 4XZ 0.00000 0.05403 0.00000 0.00000 -0.01455 98 4YZ -0.00714 0.00000 0.00037 0.00179 0.00000 99 11 H 1S 0.00000 0.14887 0.00000 0.00000 -0.15071 100 2S 0.00000 -0.11123 0.00000 0.00000 -0.17186 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88120 0.90960 0.93492 0.96753 1.02183 1 1 O 1S 0.00007 0.00656 0.00000 -0.00161 0.01826 2 2S -0.01378 -0.00954 0.00000 0.08162 0.06706 3 2PX -0.05379 -0.00038 0.00000 -0.03716 -0.22319 4 2PY 0.00000 0.00000 -0.25502 0.00000 0.00000 5 2PZ -0.07650 -0.15093 0.00000 -0.33993 0.24878 6 3S -0.20446 -0.04423 0.00000 -0.12924 -0.90498 7 3PX 0.04239 -0.25458 0.00000 0.11244 -0.19912 8 3PY 0.00000 0.00000 0.30571 0.00000 0.00000 9 3PZ 0.05344 0.16907 0.00000 0.45082 -0.36221 10 4XX 0.02090 -0.04280 0.00000 0.01118 -0.06796 11 4YY -0.03179 0.03740 0.00000 0.02472 0.00573 12 4ZZ -0.00092 0.00222 0.00000 0.03933 0.16177 13 4XY 0.00000 0.00000 0.00442 0.00000 0.00000 14 4XZ -0.01353 0.00348 0.00000 0.01513 0.00942 15 4YZ 0.00000 0.00000 -0.00022 0.00000 0.00000 16 2 C 1S 0.01045 0.00534 -0.00985 -0.00370 -0.00295 17 2S -0.10577 0.43249 -0.34557 -0.28584 -0.79745 18 2PX 0.03941 -0.33406 -0.09119 -0.03292 -0.25581 19 2PY 0.07755 -0.44099 -0.12115 0.09090 0.04857 20 2PZ -0.02211 0.03187 -0.00345 0.07889 -0.02263 21 3S 0.12329 -1.21762 1.05332 0.11434 3.22306 22 3PX -0.14743 0.70051 0.61524 -0.23008 1.48289 23 3PY 0.23195 0.89654 0.10848 -0.23382 0.59192 24 3PZ 0.08369 -0.01525 0.03166 -0.17576 0.12305 25 4XX -0.00198 0.03630 -0.05375 -0.02501 0.04541 26 4YY 0.02721 0.00572 -0.01867 -0.02651 -0.08436 27 4ZZ -0.03134 0.03571 0.03554 -0.00710 -0.03346 28 4XY 0.05629 -0.05708 -0.05520 0.01364 0.00187 29 4XZ -0.01809 -0.01239 -0.00210 -0.01601 0.00665 30 4YZ -0.01350 0.02226 0.00079 0.05628 -0.00971 31 3 C 1S 0.00273 0.00560 -0.00680 0.00478 0.00653 32 2S -0.03584 0.37220 -0.58400 -0.23967 0.76584 33 2PX -0.05210 0.11506 -0.03760 -0.12882 -0.27524 34 2PY 0.12053 -0.25851 -0.23617 0.27438 -0.06250 35 2PZ 0.10361 0.01447 0.00256 -0.05178 0.02225 36 3S -0.16150 -0.92583 1.71350 1.13972 -3.11956 37 3PX -0.13078 -0.42325 1.21990 -0.20452 1.57449 38 3PY -0.92583 0.34700 1.71470 0.07644 -0.59533 39 3PZ -0.11347 -0.19732 -0.13394 -0.14945 -0.11199 40 4XX 0.00868 0.01935 -0.05300 -0.03209 -0.03882 41 4YY -0.02729 0.03694 0.00965 0.10000 0.07096 42 4ZZ -0.01361 0.01493 0.01473 -0.06008 0.03922 43 4XY -0.01789 0.05117 0.09729 -0.02418 0.03163 44 4XZ 0.03030 0.01216 -0.00039 0.01297 -0.01317 45 4YZ 0.03583 0.05604 -0.01100 0.09611 -0.02144 46 4 C 1S 0.00273 0.00560 0.00680 0.00478 0.00653 47 2S -0.03584 0.37221 0.58400 -0.23967 0.76584 48 2PX -0.05210 0.11506 0.03760 -0.12882 -0.27524 49 2PY -0.12053 0.25851 -0.23617 -0.27438 0.06250 50 2PZ 0.10361 0.01447 -0.00256 -0.05178 0.02225 51 3S -0.16149 -0.92584 -1.71351 1.13972 -3.11955 52 3PX -0.13078 -0.42325 -1.21989 -0.20452 1.57449 53 3PY 0.92584 -0.34699 1.71471 -0.07644 0.59532 54 3PZ -0.11347 -0.19732 0.13394 -0.14945 -0.11199 55 4XX 0.00868 0.01935 0.05300 -0.03209 -0.03882 56 4YY -0.02729 0.03694 -0.00965 0.10000 0.07096 57 4ZZ -0.01361 0.01493 -0.01473 -0.06008 0.03922 58 4XY 0.01789 -0.05117 0.09729 0.02418 -0.03163 59 4XZ 0.03030 0.01216 0.00039 0.01297 -0.01317 60 4YZ -0.03583 -0.05604 -0.01100 -0.09611 0.02144 61 5 C 1S 0.01045 0.00534 0.00985 -0.00370 -0.00295 62 2S -0.10577 0.43249 0.34557 -0.28584 -0.79745 63 2PX 0.03941 -0.33406 0.09119 -0.03292 -0.25581 64 2PY -0.07755 0.44099 -0.12115 -0.09090 -0.04857 65 2PZ -0.02211 0.03187 0.00345 0.07889 -0.02263 66 3S 0.12329 -1.21762 -1.05332 0.11434 3.22306 67 3PX -0.14743 0.70051 -0.61524 -0.23008 1.48289 68 3PY -0.23195 -0.89654 0.10848 0.23382 -0.59192 69 3PZ 0.08369 -0.01525 -0.03166 -0.17576 0.12305 70 4XX -0.00198 0.03630 0.05375 -0.02501 0.04541 71 4YY 0.02721 0.00572 0.01867 -0.02651 -0.08436 72 4ZZ -0.03134 0.03571 -0.03554 -0.00710 -0.03346 73 4XY -0.05629 0.05708 -0.05520 -0.01364 -0.00187 74 4XZ -0.01809 -0.01239 0.00210 -0.01601 0.00665 75 4YZ 0.01350 -0.02226 0.00079 -0.05628 0.00971 76 6 H 1S 0.24631 -0.28855 0.07023 0.05767 0.21408 77 2S -0.25184 1.27516 0.20644 -0.31505 0.02991 78 7 H 1S 0.08278 -0.13388 0.12289 0.34766 -0.24845 79 2S -0.49755 0.67944 0.17382 -0.51733 0.00247 80 8 H 1S 0.24631 -0.28855 -0.07023 0.05767 0.21408 81 2S -0.25184 1.27516 -0.20644 -0.31505 0.02991 82 9 H 1S 0.08278 -0.13389 -0.12289 0.34765 -0.24845 83 2S -0.49756 0.67944 -0.17382 -0.51733 0.00247 84 10 N 1S -0.03964 -0.00748 0.00000 -0.00592 -0.00119 85 2S 0.39041 0.13464 0.00000 -0.05857 0.28378 86 2PX 0.61955 0.07635 0.00000 -0.41385 -0.17614 87 2PY 0.00000 0.00000 -0.74753 0.00000 0.00000 88 2PZ 0.39234 -0.16525 0.00000 -0.35393 -0.03951 89 3S 0.08990 -0.01313 0.00000 0.04797 0.23064 90 3PX -1.35715 0.40522 0.00000 1.49213 -0.28009 91 3PY 0.00000 0.00000 2.83319 0.00000 0.00000 92 3PZ -0.45322 0.46443 0.00000 0.83910 0.15367 93 4XX -0.00847 0.02534 0.00000 0.08134 0.13745 94 4YY 0.12634 0.05293 0.00000 -0.05612 0.10206 95 4ZZ 0.03728 -0.01649 0.00000 -0.07776 -0.08242 96 4XY 0.00000 0.00000 -0.04688 0.00000 0.00000 97 4XZ -0.12796 -0.09807 0.00000 -0.15501 0.00707 98 4YZ 0.00000 0.00000 0.01734 0.00000 0.00000 99 11 H 1S -0.76924 -0.48502 0.00000 -0.43210 -0.01644 100 2S 1.70660 0.23652 0.00000 -0.61602 -0.00938 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.04687 1.05572 1.08832 1.12001 1.12940 1 1 O 1S -0.00700 -0.00347 0.00000 0.00000 0.01796 2 2S 0.32926 -0.49621 0.00000 0.00000 0.35616 3 2PX -0.16361 0.38471 0.00000 0.00000 -0.51515 4 2PY 0.00000 0.00000 0.03472 0.42735 0.00000 5 2PZ 0.64406 0.48388 0.00000 0.00000 0.08724 6 3S -0.18069 0.95846 0.00000 -0.00001 -1.47768 7 3PX 0.67085 -0.83840 0.00000 0.00000 0.81897 8 3PY 0.00000 0.00000 -0.11364 -1.31553 0.00001 9 3PZ -0.96200 -0.74104 0.00000 0.00000 -0.15286 10 4XX 0.03762 -0.02711 0.00000 0.00000 0.09727 11 4YY 0.16122 -0.21641 0.00000 0.00000 0.10849 12 4ZZ 0.08680 -0.21684 0.00000 0.00000 0.16631 13 4XY 0.00000 0.00000 -0.04239 -0.03983 0.00000 14 4XZ 0.01508 0.02675 0.00000 0.00000 0.00660 15 4YZ 0.00000 0.00000 -0.00411 -0.04891 0.00000 16 2 C 1S -0.01193 0.01821 0.03070 0.00509 0.02099 17 2S -0.06270 0.30890 0.93896 0.46544 0.47757 18 2PX 0.15031 -0.16864 0.19127 0.11346 0.12985 19 2PY -0.01837 0.05047 -0.12271 0.27955 -0.26750 20 2PZ -0.03078 -0.03271 -0.00595 0.00448 -0.00463 21 3S -0.56921 -0.73420 -3.81874 -0.28038 -2.98314 22 3PX -1.05359 0.70230 -1.36810 0.15297 -1.57861 23 3PY -0.93112 0.59249 0.81664 -2.45148 1.30470 24 3PZ 0.44848 0.34461 0.02840 0.05851 0.07896 25 4XX -0.02781 0.00695 -0.02377 0.02982 -0.00021 26 4YY -0.08677 0.14499 0.12395 -0.05550 0.00127 27 4ZZ 0.04975 -0.05763 -0.00284 -0.01206 0.02756 28 4XY -0.03477 0.03442 0.04496 -0.00321 0.05463 29 4XZ 0.00022 0.00673 0.00295 -0.05106 0.00483 30 4YZ -0.03391 -0.01423 0.00203 0.02018 0.00255 31 3 C 1S 0.00603 -0.00792 -0.02984 0.00788 -0.02466 32 2S -0.13274 -0.24116 -0.92078 0.04698 -0.59614 33 2PX 0.06725 -0.02694 0.18719 -0.17104 0.05146 34 2PY -0.02220 0.08621 0.15326 0.11046 0.19189 35 2PZ 0.01654 0.01292 -0.00229 0.00796 0.00109 36 3S 1.21273 0.28753 3.74414 1.60436 3.20802 37 3PX -0.68468 -0.01470 -1.42025 2.06358 -1.35901 38 3PY 1.10905 -0.61564 -0.94593 1.31865 -1.33375 39 3PZ -0.37105 -0.31942 0.02330 -0.18243 -0.03433 40 4XX 0.02664 -0.02930 0.03144 0.08194 0.01327 41 4YY 0.02740 -0.00037 -0.13603 0.04947 -0.09585 42 4ZZ -0.03005 -0.01375 -0.00126 -0.06771 0.01417 43 4XY -0.02887 0.01636 0.03460 0.08221 0.06447 44 4XZ -0.02049 -0.02275 -0.00633 0.04935 -0.00909 45 4YZ 0.05688 0.04694 -0.00326 0.02711 0.00383 46 4 C 1S 0.00603 -0.00792 0.02984 -0.00788 -0.02466 47 2S -0.13274 -0.24116 0.92078 -0.04699 -0.59613 48 2PX 0.06725 -0.02694 -0.18719 0.17104 0.05146 49 2PY 0.02220 -0.08621 0.15327 0.11045 -0.19189 50 2PZ 0.01654 0.01292 0.00229 -0.00796 0.00109 51 3S 1.21273 0.28753 -3.74415 -1.60432 3.20802 52 3PX -0.68468 -0.01470 1.42025 -2.06360 -1.35897 53 3PY -1.10905 0.61563 -0.94593 1.31867 1.33374 54 3PZ -0.37105 -0.31942 -0.02330 0.18243 -0.03433 55 4XX 0.02664 -0.02930 -0.03144 -0.08194 0.01327 56 4YY 0.02740 -0.00037 0.13603 -0.04947 -0.09585 57 4ZZ -0.03005 -0.01375 0.00126 0.06771 0.01417 58 4XY 0.02887 -0.01636 0.03460 0.08221 -0.06448 59 4XZ -0.02049 -0.02275 0.00633 -0.04935 -0.00909 60 4YZ -0.05688 -0.04694 -0.00326 0.02711 -0.00383 61 5 C 1S -0.01193 0.01821 -0.03070 -0.00509 0.02099 62 2S -0.06270 0.30890 -0.93896 -0.46544 0.47757 63 2PX 0.15031 -0.16864 -0.19127 -0.11346 0.12985 64 2PY 0.01837 -0.05047 -0.12271 0.27955 0.26750 65 2PZ -0.03078 -0.03271 0.00595 -0.00448 -0.00463 66 3S -0.56921 -0.73420 3.81875 0.28034 -2.98313 67 3PX -1.05359 0.70230 1.36811 -0.15299 -1.57861 68 3PY 0.93112 -0.59248 0.81664 -2.45150 -1.30467 69 3PZ 0.44848 0.34461 -0.02840 -0.05851 0.07896 70 4XX -0.02781 0.00695 0.02377 -0.02982 -0.00021 71 4YY -0.08677 0.14499 -0.12395 0.05550 0.00127 72 4ZZ 0.04975 -0.05763 0.00284 0.01206 0.02756 73 4XY 0.03477 -0.03442 0.04496 -0.00321 -0.05463 74 4XZ 0.00022 0.00673 -0.00295 0.05106 0.00483 75 4YZ 0.03391 0.01423 0.00203 0.02018 -0.00255 76 6 H 1S -0.34125 0.30835 0.27490 -0.41617 0.23042 77 2S -0.41564 0.38401 0.41469 -0.62299 0.46235 78 7 H 1S 0.31587 -0.08104 -0.29023 -0.11679 -0.32176 79 2S 0.29698 -0.37400 -0.49223 -0.25068 -0.52222 80 8 H 1S -0.34125 0.30835 -0.27490 0.41617 0.23041 81 2S -0.41564 0.38401 -0.41469 0.62299 0.46234 82 9 H 1S 0.31586 -0.08104 0.29023 0.11679 -0.32177 83 2S 0.29698 -0.37400 0.49223 0.25068 -0.52222 84 10 N 1S 0.00521 -0.01582 0.00000 0.00000 -0.00913 85 2S 0.05515 -0.06678 0.00000 0.00000 0.01570 86 2PX 0.12063 -0.16293 0.00000 0.00000 -0.22175 87 2PY 0.00000 0.00000 -0.00432 -0.43020 0.00000 88 2PZ -0.16956 -0.19859 0.00000 0.00000 -0.05244 89 3S -1.06224 0.66641 0.00000 0.00001 0.89359 90 3PX 0.58990 0.33174 0.00000 0.00000 0.28631 91 3PY 0.00000 0.00000 -0.01984 3.00762 -0.00002 92 3PZ 0.43277 0.58575 0.00000 0.00000 0.19318 93 4XX 0.00226 -0.02163 0.00000 0.00000 -0.06977 94 4YY -0.02104 -0.00187 0.00000 0.00000 0.05739 95 4ZZ 0.03655 -0.03643 0.00000 0.00000 0.00252 96 4XY 0.00000 0.00000 -0.03773 0.03031 0.00000 97 4XZ -0.09073 -0.06734 0.00000 0.00000 0.00511 98 4YZ 0.00000 0.00000 0.01908 -0.06660 0.00000 99 11 H 1S -0.27109 -0.19238 0.00000 0.00000 -0.00620 100 2S 0.07154 -0.22411 0.00000 0.00000 -0.11175 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.26844 1.33846 1.36199 1.43348 1.50391 1 1 O 1S 0.00000 0.00000 -0.03824 0.00333 0.00000 2 2S 0.00000 0.00000 -0.66477 0.07749 0.00000 3 2PX 0.00000 0.00000 -0.20822 0.02142 0.00000 4 2PY -0.18636 0.44943 0.00000 0.00000 0.09421 5 2PZ 0.00000 0.00000 0.02593 0.02691 0.00000 6 3S 0.00000 0.00000 1.44810 -0.12933 0.00000 7 3PX 0.00000 0.00000 0.52981 -0.04179 0.00000 8 3PY 0.75402 -2.30661 -0.00001 0.00000 -0.29021 9 3PZ 0.00000 0.00000 -0.06878 0.00632 0.00000 10 4XX 0.00000 0.00000 -0.28057 0.06205 0.00000 11 4YY 0.00000 0.00000 -0.26546 0.01951 0.00000 12 4ZZ 0.00000 0.00000 -0.01033 -0.02376 0.00000 13 4XY -0.01087 0.09404 0.00000 0.00000 0.04541 14 4XZ 0.00000 0.00000 0.00256 -0.30172 0.00000 15 4YZ -0.30075 -0.05902 0.00000 0.00000 0.20331 16 2 C 1S 0.00120 0.00215 -0.00320 0.00103 -0.00738 17 2S -0.08786 0.15771 -0.06881 0.03144 -0.14585 18 2PX -0.03169 -0.00998 0.04893 -0.01150 -0.00993 19 2PY -0.03506 -0.08917 -0.07249 0.00572 -0.05494 20 2PZ 0.01975 0.01286 0.02418 0.10139 -0.04624 21 3S 0.33957 -2.78533 0.34381 -0.26094 0.46302 22 3PX -0.25585 0.44714 0.38613 -0.14801 0.58678 23 3PY 0.86449 -1.92594 0.15773 -0.05208 0.46994 24 3PZ -0.01093 0.01968 0.01548 0.00554 0.11833 25 4XX -0.00440 -0.03694 0.03277 -0.01676 0.01293 26 4YY 0.03713 -0.07963 0.00604 0.00537 -0.03174 27 4ZZ -0.00636 0.04894 -0.03993 0.01050 0.00872 28 4XY -0.02907 0.13483 0.05916 -0.00398 0.03568 29 4XZ -0.28225 -0.05883 -0.10006 -0.31571 0.26402 30 4YZ 0.14865 0.02750 -0.02130 -0.34963 0.10562 31 3 C 1S 0.00105 -0.02225 0.01309 -0.00313 0.00370 32 2S 0.07234 -0.60904 0.36691 -0.09502 0.07274 33 2PX 0.01751 0.08817 -0.12721 0.01935 0.02057 34 2PY 0.04168 -0.32091 -0.04972 0.00103 0.02912 35 2PZ 0.02936 0.00159 -0.00704 0.04738 -0.14334 36 3S -0.35284 1.01492 -2.43613 0.60866 -0.57294 37 3PX -0.36839 -1.32646 0.01863 -0.12664 0.35675 38 3PY -0.74005 2.49147 -1.37677 0.27888 -0.40259 39 3PZ 0.01234 0.01807 0.07125 -0.02457 -0.03142 40 4XX 0.00178 -0.00291 0.02409 0.00501 0.00567 41 4YY 0.00745 -0.03269 -0.01725 0.01678 0.01627 42 4ZZ -0.01632 0.02033 -0.01808 -0.01230 -0.01783 43 4XY 0.02724 -0.13534 -0.05442 -0.00253 0.03000 44 4XZ 0.28903 0.06282 0.10450 0.28471 -0.13745 45 4YZ 0.15801 0.04068 0.06987 -0.20799 0.45696 46 4 C 1S -0.00105 0.02225 0.01309 -0.00313 -0.00370 47 2S -0.07234 0.60904 0.36691 -0.09502 -0.07274 48 2PX -0.01751 -0.08817 -0.12721 0.01935 -0.02058 49 2PY 0.04168 -0.32091 0.04972 -0.00103 0.02912 50 2PZ -0.02936 -0.00159 -0.00704 0.04738 0.14334 51 3S 0.35284 -1.01491 -2.43614 0.60866 0.57294 52 3PX 0.36839 1.32646 0.01864 -0.12664 -0.35675 53 3PY -0.74004 2.49146 1.37679 -0.27888 -0.40259 54 3PZ -0.01233 -0.01807 0.07125 -0.02457 0.03142 55 4XX -0.00178 0.00291 0.02409 0.00501 -0.00567 56 4YY -0.00745 0.03269 -0.01725 0.01678 -0.01627 57 4ZZ 0.01632 -0.02033 -0.01808 -0.01230 0.01783 58 4XY 0.02724 -0.13534 0.05442 0.00253 0.03000 59 4XZ -0.28903 -0.06282 0.10450 0.28471 0.13745 60 4YZ 0.15801 0.04068 -0.06987 0.20799 0.45696 61 5 C 1S -0.00120 -0.00215 -0.00320 0.00103 0.00738 62 2S 0.08786 -0.15771 -0.06881 0.03145 0.14585 63 2PX 0.03169 0.00998 0.04893 -0.01150 0.00993 64 2PY -0.03506 -0.08918 0.07249 -0.00572 -0.05494 65 2PZ -0.01975 -0.01286 0.02418 0.10139 0.04624 66 3S -0.33957 2.78534 0.34383 -0.26094 -0.46302 67 3PX 0.25585 -0.44714 0.38612 -0.14802 -0.58678 68 3PY 0.86449 -1.92594 -0.15775 0.05208 0.46994 69 3PZ 0.01093 -0.01968 0.01548 0.00554 -0.11833 70 4XX 0.00440 0.03694 0.03277 -0.01676 -0.01293 71 4YY -0.03713 0.07963 0.00604 0.00537 0.03174 72 4ZZ 0.00636 -0.04894 -0.03993 0.01050 -0.00872 73 4XY -0.02907 0.13483 -0.05916 0.00398 0.03568 74 4XZ 0.28225 0.05883 -0.10006 -0.31571 -0.26402 75 4YZ 0.14865 0.02750 0.02130 0.34963 0.10563 76 6 H 1S 0.09058 -0.08498 -0.00111 -0.00218 0.12585 77 2S 0.16064 -0.16609 0.06501 -0.01648 0.24386 78 7 H 1S -0.06054 0.51130 -0.04878 -0.00566 -0.07782 79 2S -0.09827 0.93289 -0.18150 0.05485 -0.15041 80 8 H 1S -0.09058 0.08498 -0.00111 -0.00218 -0.12585 81 2S -0.16064 0.16609 0.06501 -0.01648 -0.24386 82 9 H 1S 0.06054 -0.51129 -0.04879 -0.00566 0.07782 83 2S 0.09827 -0.93289 -0.18151 0.05485 0.15041 84 10 N 1S 0.00000 0.00000 -0.09997 0.00877 0.00000 85 2S 0.00000 0.00001 -1.49402 0.15169 0.00000 86 2PX 0.00000 0.00000 0.11902 -0.08502 0.00000 87 2PY 0.06276 0.15937 0.00000 0.00000 -0.06176 88 2PZ 0.00000 0.00000 -0.04544 -0.06187 0.00000 89 3S 0.00000 -0.00002 5.29575 -0.60400 0.00000 90 3PX 0.00000 0.00000 -1.49820 0.54594 0.00000 91 3PY -0.63780 -0.38018 0.00000 0.00000 0.11638 92 3PZ 0.00000 0.00000 0.24238 0.15806 0.00000 93 4XX 0.00000 0.00000 -0.42597 0.12421 0.00000 94 4YY 0.00000 0.00000 -0.28218 0.00320 0.00000 95 4ZZ 0.00000 0.00000 0.02984 -0.06620 0.00000 96 4XY -0.03676 -0.15515 0.00000 0.00000 -0.04480 97 4XZ 0.00000 0.00000 -0.13957 0.04817 0.00000 98 4YZ -0.35186 -0.05801 0.00000 0.00000 -0.37328 99 11 H 1S 0.00000 0.00000 -0.11823 -0.09000 0.00000 100 2S 0.00000 0.00000 -0.16524 -0.21539 0.00000 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.51690 1.52644 1.53563 1.71979 1.73930 1 1 O 1S -0.01122 0.00000 0.00000 -0.04801 0.04149 2 2S -0.18232 0.00000 0.00000 -0.80840 0.45919 3 2PX -0.03967 0.00000 0.00000 -0.24169 -0.10147 4 2PY 0.00000 0.01430 0.44262 0.00000 0.00000 5 2PZ -0.04804 0.00000 0.00000 -0.00503 -0.00907 6 3S 0.50112 0.00001 0.00000 2.45371 -1.91643 7 3PX 0.15765 0.00000 0.00000 1.01081 -0.26248 8 3PY 0.00000 -0.06168 -1.44183 0.00000 0.00000 9 3PZ 0.34057 0.00000 0.00000 0.00604 -0.00698 10 4XX -0.06156 0.00000 0.00000 -0.21599 0.39532 11 4YY -0.05056 0.00000 0.00000 -0.26710 0.22701 12 4ZZ -0.02848 0.00000 0.00000 -0.11109 -0.32208 13 4XY 0.00000 0.01854 0.23328 0.00000 0.00000 14 4XZ -0.54734 -0.00001 0.00000 0.04147 0.09527 15 4YZ 0.00000 -0.42015 -0.04337 0.00000 0.00000 16 2 C 1S 0.00063 -0.00244 -0.03824 -0.00857 -0.01608 17 2S -0.02758 -0.01888 -0.64501 0.17535 -0.36799 18 2PX -0.00893 0.01282 0.03459 0.19946 -0.11887 19 2PY -0.02439 0.00619 -0.23775 -0.05178 -0.04672 20 2PZ 0.00947 -0.14455 0.00801 -0.01387 -0.01576 21 3S -0.15293 0.17878 2.52423 -0.97598 0.99345 22 3PX 0.00584 0.11332 2.87393 -0.70030 -0.19344 23 3PY -0.09175 -0.07075 1.91368 -1.08137 0.55189 24 3PZ -0.12552 -0.02914 -0.02042 0.03713 0.01973 25 4XX 0.01545 0.00904 0.04466 -0.02428 0.08784 26 4YY -0.00670 -0.00318 -0.13262 0.16499 0.19700 27 4ZZ -0.01599 -0.00699 0.05544 -0.19586 -0.34704 28 4XY 0.01713 -0.00335 0.15568 0.02993 -0.00068 29 4XZ 0.25184 0.07036 -0.06933 0.03069 0.03601 30 4YZ -0.29746 0.48232 -0.01765 0.02060 0.01178 31 3 C 1S 0.00008 0.00301 0.03075 -0.02360 -0.00357 32 2S 0.00082 0.03128 0.45594 -0.27338 -0.03095 33 2PX -0.03569 0.00538 0.10899 -0.00269 -0.10152 34 2PY -0.01691 0.00313 0.11778 -0.07307 -0.04775 35 2PZ -0.09031 -0.01044 0.03504 0.00133 0.01624 36 3S -0.09626 -0.15486 -3.23942 1.63498 -0.55567 37 3PX -0.09888 0.15994 1.97965 0.15985 -0.14149 38 3PY -0.03521 0.03211 -1.92594 0.57045 -0.60786 39 3PZ 0.01665 0.11475 -0.06263 -0.04663 -0.07257 40 4XX 0.00565 -0.01126 0.00012 -0.05176 0.14587 41 4YY -0.00039 -0.00576 0.03265 0.30237 0.03882 42 4ZZ -0.01397 0.01748 -0.02412 -0.23996 -0.28545 43 4XY -0.00505 -0.01017 0.00071 -0.11817 0.09140 44 4XZ -0.29513 -0.21801 0.04340 -0.03410 -0.02960 45 4YZ 0.03970 0.01331 -0.11044 -0.03687 -0.17856 46 4 C 1S 0.00008 -0.00301 -0.03075 -0.02360 -0.00357 47 2S 0.00082 -0.03128 -0.45594 -0.27338 -0.03094 48 2PX -0.03569 -0.00538 -0.10899 -0.00269 -0.10152 49 2PY 0.01691 0.00313 0.11778 0.07307 0.04775 50 2PZ -0.09031 0.01043 -0.03504 0.00133 0.01624 51 3S -0.09626 0.15486 3.23943 1.63498 -0.55566 52 3PX -0.09887 -0.15994 -1.97965 0.15985 -0.14150 53 3PY 0.03522 0.03211 -1.92595 -0.57045 0.60786 54 3PZ 0.01665 -0.11475 0.06263 -0.04663 -0.07257 55 4XX 0.00565 0.01126 -0.00012 -0.05176 0.14587 56 4YY -0.00039 0.00576 -0.03265 0.30237 0.03882 57 4ZZ -0.01397 -0.01748 0.02412 -0.23996 -0.28545 58 4XY 0.00505 -0.01017 0.00071 0.11817 -0.09140 59 4XZ -0.29513 0.21800 -0.04340 -0.03410 -0.02960 60 4YZ -0.03970 0.01331 -0.11044 0.03687 0.17856 61 5 C 1S 0.00063 0.00244 0.03824 -0.00857 -0.01608 62 2S -0.02758 0.01888 0.64501 0.17535 -0.36799 63 2PX -0.00893 -0.01282 -0.03459 0.19947 -0.11887 64 2PY 0.02439 0.00619 -0.23775 0.05178 0.04672 65 2PZ 0.00947 0.14455 -0.00801 -0.01387 -0.01576 66 3S -0.15292 -0.17878 -2.52423 -0.97597 0.99345 67 3PX 0.00585 -0.11332 -2.87393 -0.70030 -0.19344 68 3PY 0.09175 -0.07075 1.91369 1.08137 -0.55189 69 3PZ -0.12552 0.02914 0.02042 0.03713 0.01973 70 4XX 0.01545 -0.00904 -0.04466 -0.02428 0.08784 71 4YY -0.00670 0.00318 0.13262 0.16499 0.19700 72 4ZZ -0.01599 0.00699 -0.05544 -0.19586 -0.34704 73 4XY -0.01713 -0.00335 0.15568 -0.02993 0.00068 74 4XZ 0.25184 -0.07035 0.06933 0.03069 0.03601 75 4YZ 0.29745 0.48233 -0.01765 -0.02060 -0.01178 76 6 H 1S -0.01293 -0.01020 0.51052 -0.24724 -0.14943 77 2S -0.01446 -0.01703 1.04351 -0.42181 -0.04044 78 7 H 1S 0.02261 0.00113 -0.38227 -0.31605 0.02311 79 2S 0.00493 -0.01004 -0.74369 -0.02160 -0.16111 80 8 H 1S -0.01293 0.01020 -0.51052 -0.24724 -0.14943 81 2S -0.01446 0.01702 -1.04351 -0.42181 -0.04044 82 9 H 1S 0.02261 -0.00113 0.38227 -0.31605 0.02311 83 2S 0.00493 0.01004 0.74369 -0.02160 -0.16111 84 10 N 1S -0.01394 0.00000 0.00000 0.01802 -0.03388 85 2S -0.19139 0.00000 0.00000 0.11927 -0.65586 86 2PX 0.00199 0.00000 0.00000 0.19733 0.04669 87 2PY 0.00000 -0.01742 -0.27896 0.00000 0.00000 88 2PZ -0.03312 0.00000 0.00000 -0.00404 -0.03038 89 3S 0.57609 0.00001 0.00000 -1.42396 2.11798 90 3PX -0.00736 0.00000 0.00000 0.06623 -0.27328 91 3PY 0.00000 0.08315 0.39221 0.00000 0.00000 92 3PZ 0.21426 0.00000 0.00000 -0.00865 0.36679 93 4XX -0.09649 0.00000 0.00000 0.61526 -0.30602 94 4YY 0.01850 0.00000 0.00000 -0.21580 0.25208 95 4ZZ -0.01577 0.00000 0.00000 -0.39355 -0.20277 96 4XY 0.00000 0.04250 0.08829 0.00000 0.00000 97 4XZ -0.04936 0.00000 0.00000 -0.01233 0.16811 98 4YZ 0.00000 0.30703 0.04614 0.00000 0.00000 99 11 H 1S -0.08757 0.00000 0.00000 -0.01838 -0.22226 100 2S -0.07958 0.00000 0.00000 -0.02335 -0.16420 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.78847 1.83639 1.84626 1.93334 1.94883 1 1 O 1S -0.04185 -0.06018 0.00000 0.00051 0.00000 2 2S -0.70814 -0.86291 -0.00001 0.73278 0.00000 3 2PX 0.07358 -0.21476 0.00000 0.23981 0.00000 4 2PY 0.00000 0.00000 -0.41488 0.00000 0.09237 5 2PZ -0.00733 -0.00715 0.00000 -0.00426 0.00000 6 3S 2.40013 3.25901 0.00004 -1.79137 0.00000 7 3PX 0.31530 1.29386 0.00002 -0.60380 0.00000 8 3PY 0.00000 -0.00001 0.69273 0.00000 -0.18785 9 3PZ 0.00377 0.01682 0.00000 0.01914 0.00000 10 4XX -0.76154 0.15189 0.00000 0.08551 0.00000 11 4YY 0.10395 -0.62217 -0.00001 0.10845 0.00000 12 4ZZ 0.19901 -0.03183 0.00000 0.10271 0.00000 13 4XY 0.00000 0.00000 0.09191 0.00000 0.00897 14 4XZ 0.08708 0.10536 0.00000 0.14900 0.00000 15 4YZ 0.00000 0.00000 -0.00831 0.00000 -0.00283 16 2 C 1S 0.01121 0.01746 0.00680 -0.00086 0.00480 17 2S 0.08525 0.10110 0.15346 0.08154 0.05892 18 2PX 0.03073 -0.10535 -0.16706 -0.01141 -0.00391 19 2PY 0.01441 -0.06790 0.08267 -0.00751 0.16780 20 2PZ -0.01768 -0.01892 0.00041 -0.03209 0.00188 21 3S -1.53207 -2.30787 0.01513 0.61278 -0.34548 22 3PX 0.10280 -1.13201 -0.34842 0.27365 0.19716 23 3PY -0.65446 -1.78130 -0.30406 0.91541 -0.10148 24 3PZ 0.07096 0.07588 -0.00989 0.07742 0.00039 25 4XX 0.14097 -0.18498 0.18759 0.02924 0.11006 26 4YY -0.22189 0.11258 -0.24451 -0.14138 -0.40678 27 4ZZ -0.00137 0.09695 0.02841 0.15033 0.22800 28 4XY -0.13390 0.16906 0.23573 0.24479 -0.31521 29 4XZ 0.03273 0.03938 -0.00686 0.15787 0.00636 30 4YZ 0.01904 0.01597 -0.00893 -0.01689 0.00225 31 3 C 1S -0.00135 -0.01253 -0.00166 0.01490 0.00374 32 2S -0.41042 -0.00360 0.19459 0.10117 0.05495 33 2PX 0.13021 -0.21894 0.10924 0.03115 0.03518 34 2PY -0.07238 0.02715 0.13309 -0.11480 0.17643 35 2PZ 0.01878 0.01329 -0.01005 -0.00793 -0.00265 36 3S 1.03514 2.35240 0.31544 -1.41527 -0.33722 37 3PX -0.75450 -0.98026 -0.07560 -0.11087 -0.29745 38 3PY 0.95144 1.92399 -0.32938 -1.40665 -0.00569 39 3PZ -0.16356 -0.17430 -0.00010 -0.23386 0.00983 40 4XX 0.13924 -0.01151 0.23111 -0.01124 0.11972 41 4YY -0.07837 -0.09062 -0.30570 -0.00818 -0.39683 42 4ZZ -0.07524 0.18943 0.06863 0.02644 0.20962 43 4XY 0.03895 0.05973 -0.29028 -0.35984 0.30858 44 4XZ -0.02520 -0.04951 -0.01341 -0.03827 0.00669 45 4YZ -0.22204 -0.23547 0.00333 -0.33254 -0.02116 46 4 C 1S -0.00135 -0.01253 0.00166 0.01490 -0.00374 47 2S -0.41042 -0.00360 -0.19459 0.10117 -0.05495 48 2PX 0.13021 -0.21894 -0.10924 0.03115 -0.03518 49 2PY 0.07238 -0.02715 0.13309 0.11480 0.17642 50 2PZ 0.01878 0.01329 0.01005 -0.00793 0.00265 51 3S 1.03514 2.35241 -0.31539 -1.41527 0.33722 52 3PX -0.75451 -0.98027 0.07558 -0.11087 0.29745 53 3PY -0.95144 -1.92399 -0.32942 1.40665 -0.00569 54 3PZ -0.16356 -0.17430 0.00010 -0.23386 -0.00983 55 4XX 0.13924 -0.01150 -0.23111 -0.01125 -0.11972 56 4YY -0.07837 -0.09063 0.30569 -0.00818 0.39682 57 4ZZ -0.07524 0.18943 -0.06862 0.02644 -0.20962 58 4XY -0.03895 -0.05972 -0.29028 0.35984 0.30858 59 4XZ -0.02520 -0.04951 0.01341 -0.03827 -0.00669 60 4YZ 0.22204 0.23547 0.00334 0.33254 -0.02116 61 5 C 1S 0.01121 0.01746 -0.00680 -0.00086 -0.00480 62 2S 0.08525 0.10111 -0.15346 0.08154 -0.05892 63 2PX 0.03073 -0.10536 0.16706 -0.01141 0.00391 64 2PY -0.01441 0.06790 0.08267 0.00751 0.16780 65 2PZ -0.01768 -0.01892 -0.00041 -0.03209 -0.00188 66 3S -1.53206 -2.30787 -0.01518 0.61278 0.34548 67 3PX 0.10280 -1.13201 0.34839 0.27365 -0.19716 68 3PY 0.65445 1.78131 -0.30402 -0.91541 -0.10148 69 3PZ 0.07096 0.07588 0.00989 0.07743 -0.00039 70 4XX 0.14097 -0.18498 -0.18759 0.02924 -0.11006 71 4YY -0.22189 0.11257 0.24451 -0.14138 0.40678 72 4ZZ -0.00137 0.09695 -0.02841 0.15033 -0.22800 73 4XY 0.13390 -0.16907 0.23573 -0.24480 -0.31520 74 4XZ 0.03273 0.03938 0.00686 0.15787 -0.00636 75 4YZ -0.01904 -0.01597 -0.00893 0.01689 0.00225 76 6 H 1S 0.26289 -0.38290 -0.21362 0.00938 0.43019 77 2S -0.07412 -0.51612 -0.17208 0.30077 -0.09404 78 7 H 1S 0.21686 0.35580 -0.13040 -0.32013 0.45637 79 2S 0.31817 0.57860 -0.10945 -0.22537 -0.05471 80 8 H 1S 0.26289 -0.38290 0.21361 0.00938 -0.43019 81 2S -0.07412 -0.51612 0.17206 0.30077 0.09404 82 9 H 1S 0.21686 0.35579 0.13041 -0.32013 -0.45637 83 2S 0.31817 0.57860 0.10946 -0.22537 0.05471 84 10 N 1S 0.00169 0.01876 0.00000 -0.08430 0.00000 85 2S -0.03469 0.43437 0.00001 -0.65660 0.00000 86 2PX -0.02518 -0.12868 0.00000 -0.07421 0.00000 87 2PY 0.00000 0.00000 -0.35871 0.00000 0.13683 88 2PZ -0.02802 -0.02395 0.00000 -0.03337 0.00000 89 3S -0.65596 -2.47566 -0.00003 3.58951 -0.00001 90 3PX 0.84650 1.59304 0.00002 -0.58336 0.00000 91 3PY 0.00000 0.00000 0.49312 0.00000 -0.31286 92 3PZ 0.35919 0.30591 0.00000 0.81459 0.00000 93 4XX -0.06981 -0.21654 0.00000 0.11041 0.00000 94 4YY 0.22898 0.19957 0.00000 -0.23218 0.00000 95 4ZZ -0.18053 0.06140 0.00000 -0.04387 0.00000 96 4XY 0.00000 0.00000 -0.31499 0.00000 -0.03972 97 4XZ 0.23278 0.26405 0.00000 0.07312 0.00000 98 4YZ 0.00000 0.00000 0.00683 0.00000 -0.00842 99 11 H 1S -0.29380 -0.28253 0.00000 -0.63849 0.00000 100 2S -0.18357 -0.25896 0.00000 -0.09175 0.00000 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.98422 2.13919 2.16060 2.17581 2.17946 1 1 O 1S 0.05640 0.00000 0.01324 0.00000 0.00000 2 2S 0.33907 0.00000 -0.44236 0.00000 0.00000 3 2PX -0.07462 0.00000 -0.16048 0.00000 0.00000 4 2PY 0.00000 0.09638 0.00000 0.38109 -0.09183 5 2PZ -0.00655 0.00000 -0.01874 0.00000 0.00000 6 3S -1.79015 0.00000 0.48264 0.00000 0.00000 7 3PX -0.50545 0.00000 0.13031 0.00000 0.00000 8 3PY 0.00000 -0.23532 0.00000 -0.55545 -0.35363 9 3PZ 0.01432 0.00000 0.07634 0.00000 0.00000 10 4XX 0.16555 0.00000 -0.15946 0.00000 0.00000 11 4YY 0.03131 0.00000 0.35808 0.00000 0.00000 12 4ZZ 0.07438 0.00000 -0.30946 0.00000 0.00000 13 4XY 0.00000 -0.07341 0.00000 -0.27904 -0.02260 14 4XZ 0.08128 0.00000 0.13207 0.00000 0.00000 15 4YZ 0.00000 -0.22426 0.00000 0.05174 0.27789 16 2 C 1S 0.00778 0.00099 -0.02044 -0.01944 0.04043 17 2S 0.16212 -0.07316 -0.25870 -0.54638 0.44237 18 2PX 0.10951 0.06056 0.19682 -0.06009 0.25129 19 2PY 0.16004 -0.05611 -0.17208 -0.23186 0.04822 20 2PZ -0.01973 -0.03066 -0.00339 0.01064 0.04208 21 3S 0.65060 0.36544 0.84615 1.17571 -0.62474 22 3PX 0.09108 0.24042 0.47161 0.66533 -0.25709 23 3PY 0.85445 0.13088 0.07484 0.50242 -0.51098 24 3PZ 0.04126 -0.26279 0.01692 0.06593 0.09995 25 4XX -0.22451 -0.11158 0.14526 -0.20059 -0.31851 26 4YY 0.08153 0.08705 0.17052 0.41486 -0.00424 27 4ZZ 0.24724 0.03895 -0.35310 -0.28301 0.45582 28 4XY -0.37204 -0.02510 -0.13255 -0.13000 0.12492 29 4XZ 0.11563 -0.36447 0.12497 0.09188 0.04783 30 4YZ -0.02458 -0.31498 -0.07370 0.07855 0.17439 31 3 C 1S 0.01791 0.01565 0.01679 0.00946 0.04170 32 2S 0.17390 0.25597 0.22456 0.45520 0.45470 33 2PX -0.09721 -0.03850 0.22243 -0.05671 -0.21730 34 2PY 0.05455 0.09452 0.19209 0.24003 0.06718 35 2PZ -0.00880 0.05137 -0.04256 -0.02413 0.01528 36 3S -1.14632 -0.65616 -0.70385 -1.01966 -0.63595 37 3PX 0.30005 0.32495 0.40505 0.62254 0.26981 38 3PY -0.75944 -0.32985 0.06325 -0.30524 -0.54203 39 3PZ -0.13444 0.27941 -0.14615 -0.10206 -0.04416 40 4XX -0.23014 -0.06051 -0.14884 0.15675 -0.34241 41 4YY 0.14586 -0.05761 -0.13548 -0.28779 0.01065 42 4ZZ 0.14854 0.16959 0.32394 0.21876 0.45911 43 4XY 0.29808 -0.01649 -0.08923 -0.03583 -0.10295 44 4XZ -0.01036 -0.28055 0.03699 0.06284 0.20186 45 4YZ -0.20291 0.42429 -0.18232 -0.12499 0.01556 46 4 C 1S 0.01791 -0.01565 0.01679 -0.00946 -0.04170 47 2S 0.17390 -0.25597 0.22456 -0.45520 -0.45471 48 2PX -0.09721 0.03849 0.22243 0.05671 0.21730 49 2PY -0.05455 0.09453 -0.19209 0.24003 0.06718 50 2PZ -0.00880 -0.05137 -0.04256 0.02413 -0.01528 51 3S -1.14633 0.65617 -0.70386 1.01965 0.63596 52 3PX 0.30005 -0.32496 0.40506 -0.62253 -0.26981 53 3PY 0.75944 -0.32984 -0.06325 -0.30524 -0.54203 54 3PZ -0.13444 -0.27941 -0.14615 0.10206 0.04417 55 4XX -0.23014 0.06051 -0.14883 -0.15675 0.34241 56 4YY 0.14586 0.05761 -0.13549 0.28779 -0.01065 57 4ZZ 0.14854 -0.16959 0.32394 -0.21876 -0.45912 58 4XY -0.29808 -0.01649 0.08924 -0.03583 -0.10295 59 4XZ -0.01036 0.28055 0.03699 -0.06284 -0.20186 60 4YZ 0.20291 0.42429 0.18232 -0.12498 0.01556 61 5 C 1S 0.00778 -0.00099 -0.02044 0.01944 -0.04043 62 2S 0.16212 0.07316 -0.25871 0.54638 -0.44237 63 2PX 0.10951 -0.06057 0.19682 0.06010 -0.25130 64 2PY -0.16004 -0.05612 0.17208 -0.23186 0.04822 65 2PZ -0.01973 0.03066 -0.00339 -0.01064 -0.04208 66 3S 0.65060 -0.36544 0.84617 -1.17569 0.62473 67 3PX 0.09108 -0.24042 0.47162 -0.66533 0.25708 68 3PY -0.85445 0.13088 -0.07485 0.50242 -0.51098 69 3PZ 0.04126 0.26279 0.01693 -0.06593 -0.09995 70 4XX -0.22451 0.11158 0.14526 0.20059 0.31851 71 4YY 0.08153 -0.08706 0.17053 -0.41486 0.00424 72 4ZZ 0.24724 -0.03895 -0.35311 0.28300 -0.45582 73 4XY 0.37204 -0.02510 0.13255 -0.13000 0.12492 74 4XZ 0.11563 0.36447 0.12497 -0.09188 -0.04783 75 4YZ 0.02458 -0.31499 0.07370 0.07856 0.17439 76 6 H 1S 0.35095 0.01977 -0.03494 -0.04565 -0.01068 77 2S 0.17208 0.05838 0.05331 0.21875 -0.17369 78 7 H 1S 0.09369 0.01520 0.08461 0.11485 -0.02919 79 2S -0.18491 -0.12068 -0.01056 -0.13750 -0.19028 80 8 H 1S 0.35095 -0.01976 -0.03494 0.04565 0.01068 81 2S 0.17208 -0.05838 0.05331 -0.21875 0.17369 82 9 H 1S 0.09369 -0.01521 0.08461 -0.11485 0.02919 83 2S -0.18491 0.12068 -0.01056 0.13750 0.19028 84 10 N 1S -0.00494 0.00000 0.00173 0.00000 0.00000 85 2S -0.79115 0.00000 0.47390 0.00000 0.00000 86 2PX 0.24533 0.00000 -0.16696 0.00000 0.00000 87 2PY 0.00000 -0.10914 0.00000 -0.21937 -0.15325 88 2PZ -0.04705 0.00000 -0.02545 0.00000 0.00000 89 3S 2.08020 0.00001 -0.72131 -0.00001 0.00000 90 3PX -0.56840 0.00000 0.51241 0.00001 0.00000 91 3PY 0.00000 0.05258 -0.00001 0.59659 -0.27998 92 3PZ 0.43975 0.00000 0.26346 0.00000 0.00000 93 4XX 0.19241 0.00000 0.04207 0.00000 0.00000 94 4YY -0.20412 0.00000 -0.44022 0.00000 0.00000 95 4ZZ -0.06886 0.00000 0.45263 0.00000 0.00000 96 4XY 0.00000 -0.07013 0.00000 -0.43591 0.04351 97 4XZ 0.00045 0.00000 -0.11157 0.00000 0.00000 98 4YZ 0.00000 0.44489 0.00000 -0.10241 0.09857 99 11 H 1S -0.31027 0.00000 -0.16289 0.00000 0.00000 100 2S -0.07236 0.00000 -0.07700 0.00000 0.00000 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.25715 2.27656 2.38629 2.45292 2.51335 1 1 O 1S 0.00000 0.00140 0.00683 0.00186 -0.02573 2 2S 0.00000 -0.00885 0.08109 0.05267 -0.48112 3 2PX 0.00000 -0.01733 -0.01555 -0.00447 -0.06450 4 2PY 0.03598 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.13101 0.01377 -0.07406 -0.00601 6 3S 0.00000 -0.07852 -0.55941 -0.24500 1.17805 7 3PX 0.00000 0.00362 -0.19309 -0.07855 0.59352 8 3PY 0.14446 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.44078 -0.16402 0.39402 0.03044 10 4XX 0.00000 0.00136 -0.07931 -0.05301 0.37352 11 4YY 0.00000 0.05106 0.19244 0.04803 0.01831 12 4ZZ 0.00000 -0.05703 -0.11575 -0.00005 -0.47629 13 4XY -0.00664 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.62436 -0.18069 0.46808 0.03629 15 4YZ 0.64405 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01715 -0.00150 -0.00451 0.00013 0.00298 17 2S -0.17805 -0.00437 -0.02742 -0.00038 -0.24739 18 2PX -0.08950 0.02979 0.10400 0.01228 0.10133 19 2PY -0.01913 -0.01713 -0.04488 -0.00964 -0.18257 20 2PZ 0.09631 0.09817 -0.06200 -0.00623 -0.00530 21 3S 0.35950 0.00418 0.47859 -0.00207 0.37454 22 3PX 0.15262 -0.00530 0.21322 -0.00674 0.37037 23 3PY 0.26663 0.11064 0.48047 0.18804 0.00620 24 3PZ 0.09674 0.28942 -0.05006 -0.18598 -0.01645 25 4XX 0.13423 0.00093 -0.03730 -0.04188 0.21313 26 4YY -0.00083 0.02777 0.07752 0.03407 -0.32926 27 4ZZ -0.18548 -0.03148 -0.02028 0.01456 0.09558 28 4XY -0.05179 -0.00353 -0.05186 -0.00069 0.05354 29 4XZ -0.12539 0.24249 -0.52430 0.21863 0.00301 30 4YZ 0.27503 0.41340 0.12978 -0.42092 -0.01053 31 3 C 1S -0.01109 0.00687 0.02124 0.00612 0.04007 32 2S -0.12265 0.07380 0.15308 0.09059 -0.08061 33 2PX 0.09177 0.02133 0.02052 0.00357 -0.10493 34 2PY -0.00980 0.03252 0.01997 0.03184 -0.22131 35 2PZ 0.06171 -0.01122 0.10129 -0.00586 0.02306 36 3S 0.01596 -0.23497 -1.02743 -0.22032 -1.83043 37 3PX -0.06819 -0.12779 0.02320 -0.13880 0.08603 38 3PY 0.05695 -0.16812 -0.64010 -0.20035 -1.03345 39 3PZ 0.03281 -0.17075 0.08658 0.15406 0.08910 40 4XX 0.14532 -0.01848 -0.14783 -0.02430 0.17580 41 4YY -0.02069 0.00408 0.02123 0.05643 -0.54489 42 4ZZ -0.17227 0.03750 0.16548 -0.00689 0.37651 43 4XY 0.03631 -0.01899 -0.12878 -0.02300 -0.05051 44 4XZ 0.28953 0.39523 -0.46390 0.19772 0.01492 45 4YZ 0.23791 0.06573 0.11632 0.39921 0.11053 46 4 C 1S 0.01109 0.00687 0.02124 0.00612 0.04007 47 2S 0.12265 0.07380 0.15308 0.09059 -0.08062 48 2PX -0.09177 0.02133 0.02052 0.00357 -0.10493 49 2PY -0.00980 -0.03252 -0.01997 -0.03184 0.22131 50 2PZ -0.06171 -0.01122 0.10129 -0.00586 0.02306 51 3S -0.01596 -0.23497 -1.02743 -0.22032 -1.83042 52 3PX 0.06819 -0.12779 0.02320 -0.13880 0.08603 53 3PY 0.05695 0.16812 0.64010 0.20035 1.03345 54 3PZ -0.03281 -0.17075 0.08658 0.15406 0.08910 55 4XX -0.14532 -0.01848 -0.14783 -0.02430 0.17580 56 4YY 0.02069 0.00408 0.02123 0.05643 -0.54489 57 4ZZ 0.17227 0.03750 0.16548 -0.00689 0.37650 58 4XY 0.03631 0.01899 0.12878 0.02300 0.05051 59 4XZ -0.28953 0.39523 -0.46390 0.19773 0.01492 60 4YZ 0.23791 -0.06574 -0.11631 -0.39921 -0.11053 61 5 C 1S 0.01715 -0.00150 -0.00451 0.00013 0.00298 62 2S 0.17805 -0.00438 -0.02742 -0.00038 -0.24739 63 2PX 0.08950 0.02979 0.10400 0.01228 0.10133 64 2PY -0.01913 0.01713 0.04488 0.00964 0.18257 65 2PZ -0.09630 0.09817 -0.06200 -0.00623 -0.00530 66 3S -0.35950 0.00418 0.47859 -0.00207 0.37453 67 3PX -0.15262 -0.00530 0.21321 -0.00674 0.37037 68 3PY 0.26663 -0.11064 -0.48046 -0.18804 -0.00619 69 3PZ -0.09674 0.28942 -0.05007 -0.18598 -0.01645 70 4XX -0.13423 0.00093 -0.03730 -0.04188 0.21313 71 4YY 0.00083 0.02777 0.07752 0.03407 -0.32927 72 4ZZ 0.18548 -0.03148 -0.02028 0.01456 0.09558 73 4XY -0.05179 0.00353 0.05186 0.00069 -0.05354 74 4XZ 0.12539 0.24248 -0.52430 0.21863 0.00301 75 4YZ 0.27503 -0.41340 -0.12978 0.42092 0.01053 76 6 H 1S 0.01040 0.00592 0.05912 0.02193 0.07699 77 2S 0.08611 0.02847 0.14277 0.05655 -0.01650 78 7 H 1S 0.00906 0.01256 -0.04084 -0.01843 0.19774 79 2S 0.03276 -0.00991 -0.09738 -0.00779 -0.27666 80 8 H 1S -0.01040 0.00592 0.05912 0.02193 0.07699 81 2S -0.08611 0.02847 0.14277 0.05655 -0.01651 82 9 H 1S -0.00906 0.01256 -0.04084 -0.01843 0.19773 83 2S -0.03276 -0.00990 -0.09738 -0.00779 -0.27666 84 10 N 1S 0.00000 -0.01941 -0.04091 -0.02022 -0.07856 85 2S 0.00000 -0.11877 -0.32950 -0.08995 -0.76027 86 2PX 0.00000 -0.01336 -0.03262 -0.02030 -0.01035 87 2PY 0.01681 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00255 0.05170 0.01864 0.05777 89 3S 0.00000 0.67919 1.81913 0.68471 3.30891 90 3PX 0.00000 0.12890 -0.12997 0.14589 -1.65846 91 3PY 0.00950 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.16336 0.25695 -0.10660 -0.02028 93 4XX 0.00000 0.07409 0.06633 0.03941 0.55143 94 4YY 0.00000 -0.11351 -0.10864 -0.06088 0.10341 95 4ZZ 0.00000 0.01042 -0.00245 -0.02247 -0.68526 96 4XY 0.04835 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.48434 0.53323 0.71623 -0.08893 98 4YZ 0.62431 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.44831 -0.60418 -0.47258 -0.05399 100 2S 0.00000 0.03651 0.01399 0.05954 0.30235 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.59590 2.62161 2.65866 2.67435 2.73209 1 1 O 1S 0.00000 -0.00449 -0.08357 0.00000 0.00000 2 2S 0.00000 0.31572 -1.03305 0.00000 0.00000 3 2PX 0.00000 0.06310 0.03516 0.00000 0.00000 4 2PY -0.08826 0.00000 0.00000 0.04351 -0.09189 5 2PZ 0.00000 -0.00250 0.00114 0.00000 0.00000 6 3S 0.00000 -0.97945 3.72187 0.00001 -0.00001 7 3PX 0.00000 -0.58305 1.24044 0.00000 -0.00001 8 3PY 0.60219 0.00000 0.00000 0.09617 -0.15661 9 3PZ 0.00000 0.01273 0.03061 0.00000 0.00000 10 4XX 0.00000 -0.53481 0.03337 0.00000 0.00000 11 4YY 0.00000 0.42018 0.47945 0.00000 0.00000 12 4ZZ 0.00000 0.00720 -0.77452 0.00000 0.00000 13 4XY 0.28028 0.00000 0.00000 -0.05464 0.17532 14 4XZ 0.00000 -0.00851 0.02593 0.00000 0.00000 15 4YZ -0.00409 0.00000 0.00000 -0.55490 -0.20816 16 2 C 1S -0.05597 -0.00875 0.05009 -0.01653 0.04156 17 2S -0.13536 0.05681 -0.21456 -0.00037 -0.11556 18 2PX 0.09860 0.14428 0.51199 0.16922 -0.47783 19 2PY 0.06286 0.02014 -0.39882 -0.03976 0.08626 20 2PZ -0.00562 0.01092 0.00885 0.01898 0.01222 21 3S 2.26983 1.20186 -1.28591 0.63475 -1.35624 22 3PX 0.86415 0.47558 0.09328 0.26655 -0.57773 23 3PY 0.91347 0.59244 -1.03461 0.25576 -0.35173 24 3PZ -0.03327 -0.02767 0.01558 0.01251 0.01296 25 4XX 0.34184 -0.25831 0.31300 0.24408 -0.63995 26 4YY 0.16399 0.38424 -0.42281 -0.12193 0.35107 27 4ZZ -0.49686 -0.09811 0.39785 -0.12560 0.32331 28 4XY 0.34848 0.18225 0.35659 -0.11188 0.30545 29 4XZ -0.01154 0.04975 0.00241 0.52464 0.19283 30 4YZ -0.01639 -0.00655 0.01295 -0.25092 -0.09486 31 3 C 1S 0.06189 0.06327 -0.01332 0.01652 -0.03877 32 2S 0.11392 -0.02403 -0.13273 -0.00866 0.13711 33 2PX 0.10465 -0.27028 0.16195 0.17201 -0.47261 34 2PY -0.13063 -0.27630 0.03311 0.02171 -0.03783 35 2PZ 0.00882 0.01223 -0.01104 -0.05196 -0.00480 36 3S -2.59494 -2.12829 0.98692 -0.66291 1.31991 37 3PX 0.62538 0.45817 0.14166 0.23076 -0.56998 38 3PY -1.04319 -0.90728 0.90381 -0.28191 0.38396 39 3PZ 0.03221 0.08719 -0.02758 -0.02978 -0.00080 40 4XX -0.26698 -0.22040 -0.46809 -0.20706 0.65393 41 4YY -0.30839 -0.02634 0.45839 0.10982 -0.32452 42 4ZZ 0.52480 0.46154 -0.06018 0.08780 -0.31939 43 4XY 0.26339 -0.20140 0.10364 -0.10599 0.30024 44 4XZ 0.02477 0.10760 0.02770 0.49373 0.14711 45 4YZ 0.02461 0.05839 -0.03326 0.18489 0.06926 46 4 C 1S -0.06189 0.06327 -0.01332 -0.01652 0.03877 47 2S -0.11392 -0.02403 -0.13273 0.00866 -0.13711 48 2PX -0.10465 -0.27028 0.16195 -0.17201 0.47262 49 2PY -0.13063 0.27630 -0.03311 0.02171 -0.03783 50 2PZ -0.00882 0.01223 -0.01104 0.05196 0.00480 51 3S 2.59494 -2.12829 0.98691 0.66292 -1.31993 52 3PX -0.62538 0.45817 0.14166 -0.23076 0.56999 53 3PY -1.04319 0.90729 -0.90381 -0.28191 0.38396 54 3PZ -0.03221 0.08719 -0.02758 0.02978 0.00080 55 4XX 0.26698 -0.22040 -0.46809 0.20706 -0.65394 56 4YY 0.30839 -0.02635 0.45839 -0.10982 0.32452 57 4ZZ -0.52480 0.46154 -0.06018 -0.08780 0.31939 58 4XY 0.26339 0.20139 -0.10363 -0.10599 0.30024 59 4XZ -0.02477 0.10760 0.02770 -0.49373 -0.14711 60 4YZ 0.02461 -0.05839 0.03326 0.18489 0.06926 61 5 C 1S 0.05597 -0.00875 0.05009 0.01653 -0.04156 62 2S 0.13536 0.05681 -0.21456 0.00037 0.11556 63 2PX -0.09859 0.14428 0.51199 -0.16922 0.47783 64 2PY 0.06286 -0.02014 0.39882 -0.03976 0.08625 65 2PZ 0.00562 0.01092 0.00885 -0.01898 -0.01222 66 3S -2.26983 1.20186 -1.28590 -0.63476 1.35626 67 3PX -0.86415 0.47558 0.09328 -0.26655 0.57774 68 3PY 0.91347 -0.59244 1.03461 0.25577 -0.35174 69 3PZ 0.03327 -0.02767 0.01558 -0.01251 -0.01296 70 4XX -0.34184 -0.25831 0.31300 -0.24408 0.63995 71 4YY -0.16399 0.38425 -0.42281 0.12193 -0.35107 72 4ZZ 0.49686 -0.09811 0.39785 0.12561 -0.32331 73 4XY 0.34848 -0.18226 -0.35659 -0.11188 0.30545 74 4XZ 0.01154 0.04975 0.00241 -0.52464 -0.19283 75 4YZ -0.01639 0.00655 -0.01295 -0.25092 -0.09486 76 6 H 1S -0.27486 -0.13147 0.00542 0.06061 -0.13989 77 2S 0.38653 0.23506 -0.12421 0.05924 -0.05181 78 7 H 1S 0.28284 0.00061 -0.06273 -0.06771 0.16044 79 2S -0.37035 -0.13521 0.16001 -0.05853 0.06307 80 8 H 1S 0.27485 -0.13147 0.00542 -0.06060 0.13989 81 2S -0.38653 0.23506 -0.12421 -0.05924 0.05182 82 9 H 1S -0.28284 0.00062 -0.06273 0.06771 -0.16044 83 2S 0.37036 -0.13521 0.16001 0.05853 -0.06308 84 10 N 1S 0.00000 -0.07067 0.03038 0.00000 0.00000 85 2S 0.00000 -0.46183 0.25069 0.00000 0.00000 86 2PX 0.00000 -0.06580 0.07519 0.00000 0.00000 87 2PY -0.02435 0.00000 0.00000 -0.08272 0.13578 88 2PZ 0.00000 0.03091 -0.03225 0.00000 0.00000 89 3S -0.00001 2.60370 -1.80813 -0.00001 0.00001 90 3PX 0.00000 -1.26987 0.69966 0.00000 0.00000 91 3PY -0.98652 0.00000 0.00000 -0.13216 0.14505 92 3PZ 0.00000 -0.09702 -0.06181 0.00000 0.00000 93 4XX 0.00000 -0.20279 -0.31535 0.00000 0.00000 94 4YY 0.00000 0.70027 0.14072 0.00000 0.00000 95 4ZZ 0.00000 -0.61827 0.09150 0.00000 0.00000 96 4XY 0.54906 0.00000 0.00000 0.02174 0.05956 97 4XZ 0.00000 -0.22613 0.01021 0.00000 0.00000 98 4YZ -0.06561 0.00000 0.00000 0.38285 0.19237 99 11 H 1S 0.00000 0.28874 0.13996 0.00000 0.00000 100 2S 0.00000 0.08153 -0.20331 0.00000 0.00000 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.73729 2.79518 3.10454 3.29475 3.87399 1 1 O 1S 0.00897 0.00000 0.00000 -0.06962 -0.28139 2 2S 0.62914 0.00000 0.00000 -0.23201 -0.13971 3 2PX 0.15533 0.00000 0.00000 0.06059 -0.09774 4 2PY 0.00000 -0.09216 0.01732 0.00000 0.00000 5 2PZ -0.00109 0.00000 0.00000 0.00376 -0.00337 6 3S -1.54122 -0.00001 0.00000 1.51179 2.97437 7 3PX -0.80337 0.00000 0.00000 0.25435 0.44660 8 3PY 0.00000 1.22846 1.97031 0.00000 0.00000 9 3PZ 0.00020 0.00000 0.00000 0.00077 0.00872 10 4XX -0.05611 0.00000 0.00000 -0.56751 -0.87329 11 4YY -0.22121 0.00000 0.00000 0.52613 -0.91234 12 4ZZ 0.35186 0.00000 0.00000 -0.33587 -0.99971 13 4XY 0.00000 0.84370 1.03760 0.00000 0.00000 14 4XZ -0.00114 0.00000 0.00000 -0.00010 0.00069 15 4YZ 0.00000 0.02165 0.02442 0.00000 0.00000 16 2 C 1S -0.06190 -0.02117 -0.03630 0.06405 -0.01227 17 2S 0.25708 0.33565 0.36605 -0.44508 0.10269 18 2PX 0.20238 -0.06187 -0.37479 -0.14859 0.06202 19 2PY 0.21180 0.36304 0.34942 -0.06097 0.02210 20 2PZ -0.01643 -0.00895 -0.00369 0.00058 -0.00402 21 3S 2.33973 1.17190 0.55216 -1.10804 -0.40360 22 3PX 1.12603 -0.07861 -0.91494 -0.14981 0.22288 23 3PY 0.46630 0.22016 1.12935 -0.33181 -0.25974 24 3PZ -0.02827 0.00711 -0.03138 0.01988 0.00446 25 4XX 0.56280 0.07743 -0.28551 -0.37110 0.04527 26 4YY -0.14723 0.20834 0.31899 0.38675 -0.07089 27 4ZZ -0.50903 -0.20359 -0.23828 0.37887 0.01044 28 4XY 0.30043 -0.13382 -0.66048 0.57817 -0.07296 29 4XZ -0.03189 0.00770 0.00473 -0.01824 -0.00071 30 4YZ -0.01548 -0.00559 -0.01449 0.00500 0.00712 31 3 C 1S 0.03695 -0.01445 0.03108 -0.05431 -0.07120 32 2S -0.04063 0.23361 -0.06409 0.32296 0.51211 33 2PX 0.38993 0.25913 -0.21686 -0.19046 0.04325 34 2PY -0.02392 0.31318 -0.09850 0.02963 0.07351 35 2PZ -0.00275 -0.02501 0.01500 0.00070 -0.01846 36 3S -2.12064 0.48308 -0.45534 1.13398 -0.83890 37 3PX 1.13951 0.88632 -0.88905 -0.17990 -0.09194 38 3PY -0.39727 0.35117 -1.04530 0.40629 -0.48596 39 3PZ -0.01070 -0.06787 0.08387 -0.03459 0.02331 40 4XX -0.48087 -0.26957 0.21105 0.39998 -0.26744 41 4YY 0.12990 0.36964 -0.20577 -0.36194 -0.21535 42 4ZZ 0.30097 -0.08802 0.14937 -0.31241 -0.23495 43 4XY 0.47746 0.44299 -0.51855 0.51957 0.12347 44 4XZ -0.01657 -0.00939 0.01191 -0.05945 -0.01849 45 4YZ 0.00254 -0.04872 0.04171 -0.02987 -0.02681 46 4 C 1S 0.03695 0.01445 -0.03108 -0.05431 -0.07120 47 2S -0.04063 -0.23361 0.06409 0.32296 0.51211 48 2PX 0.38993 -0.25913 0.21686 -0.19046 0.04325 49 2PY 0.02391 0.31318 -0.09850 -0.02963 -0.07351 50 2PZ -0.00275 0.02501 -0.01500 0.00070 -0.01846 51 3S -2.12063 -0.48308 0.45534 1.13399 -0.83891 52 3PX 1.13951 -0.88632 0.88905 -0.17990 -0.09194 53 3PY 0.39726 0.35117 -1.04530 -0.40629 0.48596 54 3PZ -0.01070 0.06787 -0.08387 -0.03459 0.02331 55 4XX -0.48086 0.26957 -0.21105 0.39998 -0.26743 56 4YY 0.12990 -0.36965 0.20577 -0.36194 -0.21535 57 4ZZ 0.30097 0.08802 -0.14937 -0.31241 -0.23495 58 4XY -0.47746 0.44298 -0.51855 -0.51958 -0.12347 59 4XZ -0.01657 0.00939 -0.01191 -0.05945 -0.01849 60 4YZ -0.00254 -0.04872 0.04171 0.02987 0.02681 61 5 C 1S -0.06190 0.02117 0.03630 0.06405 -0.01227 62 2S 0.25708 -0.33565 -0.36605 -0.44508 0.10269 63 2PX 0.20238 0.06186 0.37479 -0.14859 0.06202 64 2PY -0.21181 0.36304 0.34942 0.06097 -0.02210 65 2PZ -0.01643 0.00895 0.00369 0.00058 -0.00402 66 3S 2.33972 -1.17190 -0.55216 -1.10804 -0.40359 67 3PX 1.12603 0.07861 0.91494 -0.14981 0.22288 68 3PY -0.46630 0.22015 1.12935 0.33181 0.25974 69 3PZ -0.02827 -0.00711 0.03138 0.01988 0.00446 70 4XX 0.56279 -0.07743 0.28551 -0.37110 0.04526 71 4YY -0.14723 -0.20834 -0.31899 0.38675 -0.07090 72 4ZZ -0.50902 0.20359 0.23828 0.37887 0.01044 73 4XY -0.30043 -0.13382 -0.66048 -0.57817 0.07296 74 4XZ -0.03189 -0.00770 -0.00473 -0.01824 -0.00071 75 4YZ 0.01548 -0.00559 -0.01449 -0.00500 -0.00712 76 6 H 1S -0.21144 -0.08854 0.16334 -0.18692 0.07523 77 2S 0.27594 0.00942 -0.00523 0.09863 -0.04274 78 7 H 1S 0.19793 0.00488 -0.13535 0.20047 0.08659 79 2S -0.26202 -0.07992 -0.03527 -0.06445 -0.13492 80 8 H 1S -0.21145 0.08854 -0.16334 -0.18692 0.07523 81 2S 0.27594 -0.00942 0.00523 0.09863 -0.04273 82 9 H 1S 0.19793 -0.00488 0.13535 0.20047 0.08659 83 2S -0.26202 0.07992 0.03527 -0.06445 -0.13492 84 10 N 1S 0.01948 0.00000 0.00000 0.05831 -0.43270 85 2S -0.31372 0.00000 0.00000 0.05700 0.66788 86 2PX 0.12136 0.00000 0.00000 0.06333 0.09542 87 2PY 0.00000 0.14375 -0.17694 0.00000 0.00000 88 2PZ -0.01150 0.00000 0.00000 -0.00660 -0.06148 89 3S 0.58054 0.00000 0.00000 -1.31440 3.92598 90 3PX -0.40307 0.00000 0.00000 0.34815 -0.60536 91 3PY 0.00000 1.50683 -1.42052 0.00000 0.00000 92 3PZ 0.06955 0.00000 0.00000 -0.02043 0.26129 93 4XX 0.21772 0.00000 0.00000 0.45060 -1.26642 94 4YY -0.18618 0.00000 0.00000 -0.49217 -1.34200 95 4ZZ 0.05869 0.00000 0.00000 0.27041 -1.44583 96 4XY 0.00000 -0.95232 0.58494 0.00000 0.00000 97 4XZ 0.05811 0.00000 0.00000 0.03291 -0.01159 98 4YZ 0.00000 0.12280 -0.08999 0.00000 0.00000 99 11 H 1S -0.11500 0.00000 0.00000 -0.10621 0.08561 100 2S -0.00227 0.00000 0.00000 0.07159 -0.45525 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.12356 4.14095 4.27273 4.34546 4.45562 1 1 O 1S 0.00000 -0.29771 -0.44366 0.00000 0.10417 2 2S 0.00000 -0.30871 -0.81699 0.00000 -0.04208 3 2PX 0.00000 -0.17100 -0.16010 0.00000 0.10448 4 2PY -0.03832 0.00000 0.00000 0.03801 0.00000 5 2PZ 0.00000 -0.00358 -0.00298 0.00000 0.00129 6 3S -0.00003 3.83351 6.60722 -0.00002 -1.09527 7 3PX -0.00001 0.58451 1.51354 0.00000 0.01396 8 3PY -0.42972 0.00000 0.00000 0.71336 0.00000 9 3PZ 0.00000 0.01111 0.03355 0.00000 0.00807 10 4XX 0.00001 -0.96854 -1.26071 0.00000 0.41688 11 4YY 0.00001 -1.14654 -1.12883 0.00000 0.75589 12 4ZZ 0.00001 -0.99146 -1.63392 0.00000 0.22111 13 4XY -0.22039 0.00000 0.00000 0.33222 0.00000 14 4XZ 0.00000 0.00003 0.01500 0.00000 0.00394 15 4YZ -0.00741 0.00000 0.00000 0.01502 0.00000 16 2 C 1S -0.21910 0.15301 -0.18586 0.26964 -0.21017 17 2S 1.36123 -1.13356 1.22635 -1.45122 1.28711 18 2PX 0.11584 -0.14950 0.00098 0.15716 -0.18603 19 2PY -0.10824 0.04077 -0.13343 0.13355 -0.09091 20 2PZ 0.00094 0.00128 0.00877 -0.00601 0.00552 21 3S 0.24609 -1.26061 -1.64119 -1.65138 1.24311 22 3PX 0.17090 0.06145 -0.26622 -0.84759 0.11642 23 3PY -0.01203 -0.78111 -1.83763 0.08687 0.08281 24 3PZ 0.00122 0.01356 0.03381 -0.00087 -0.01733 25 4XX -0.79780 0.62239 -0.82621 1.29833 -1.23381 26 4YY -0.88725 0.67840 -0.84840 1.08863 -0.91307 27 4ZZ -0.83658 0.62925 -0.62550 0.95594 -0.73881 28 4XY 0.05938 -0.13148 -0.05749 -0.15241 0.20888 29 4XZ -0.00342 0.00542 0.01312 -0.00545 -0.00527 30 4YZ 0.00169 -0.00023 0.00116 -0.00217 0.00363 31 3 C 1S -0.26163 0.22040 -0.06125 -0.22363 0.21847 32 2S 1.63158 -1.60593 0.26439 1.23663 -1.31512 33 2PX -0.06581 0.05954 -0.17520 0.21328 -0.21563 34 2PY -0.08417 0.06002 -0.01395 -0.06737 0.08267 35 2PZ 0.00577 -0.00786 0.00709 0.00106 -0.00969 36 3S 0.58230 0.27995 2.25626 1.63595 -1.43739 37 3PX -0.13548 -0.12374 -0.22157 -0.76338 0.11124 38 3PY 0.14707 0.87829 1.80109 -0.08393 -0.18785 39 3PZ 0.00598 -0.01448 -0.05812 0.03238 0.01978 40 4XX -0.97713 0.92720 -0.07928 -1.13122 1.25038 41 4YY -1.03641 0.96651 -0.23135 -0.89068 0.92549 42 4ZZ -1.01344 0.85604 -0.23886 -0.80372 0.77932 43 4XY -0.03971 -0.00433 -0.11031 -0.10766 0.18984 44 4XZ 0.00230 -0.00066 0.01622 0.00805 -0.03303 45 4YZ 0.00744 -0.00636 -0.00069 0.00954 -0.01810 46 4 C 1S 0.26163 0.22040 -0.06125 0.22363 0.21847 47 2S -1.63156 -1.60595 0.26438 -1.23663 -1.31512 48 2PX 0.06581 0.05954 -0.17520 -0.21328 -0.21563 49 2PY -0.08417 -0.06002 0.01395 -0.06737 -0.08267 50 2PZ -0.00577 -0.00786 0.00709 -0.00106 -0.00969 51 3S -0.58231 0.27995 2.25626 -1.63596 -1.43738 52 3PX 0.13548 -0.12373 -0.22157 0.76339 0.11124 53 3PY 0.14709 -0.87829 -1.80109 -0.08393 0.18785 54 3PZ -0.00598 -0.01448 -0.05812 -0.03238 0.01978 55 4XX 0.97712 0.92722 -0.07927 1.13122 1.25038 56 4YY 1.03640 0.96652 -0.23134 0.89068 0.92548 57 4ZZ 1.01344 0.85605 -0.23885 0.80373 0.77931 58 4XY -0.03971 0.00433 0.11030 -0.10766 -0.18984 59 4XZ -0.00230 -0.00066 0.01622 -0.00805 -0.03303 60 4YZ 0.00744 0.00636 0.00069 0.00954 0.01810 61 5 C 1S 0.21910 0.15301 -0.18586 -0.26964 -0.21017 62 2S -1.36122 -1.13358 1.22635 1.45121 1.28711 63 2PX -0.11584 -0.14950 0.00098 -0.15716 -0.18603 64 2PY -0.10824 -0.04077 0.13343 0.13355 0.09091 65 2PZ -0.00094 0.00128 0.00877 0.00601 0.00552 66 3S -0.24607 -1.26061 -1.64118 1.65139 1.24311 67 3PX -0.17090 0.06145 -0.26621 0.84759 0.11642 68 3PY -0.01204 0.78110 1.83763 0.08686 -0.08281 69 3PZ -0.00122 0.01356 0.03381 0.00087 -0.01733 70 4XX 0.79779 0.62240 -0.82621 -1.29833 -1.23381 71 4YY 0.88725 0.67841 -0.84840 -1.08863 -0.91307 72 4ZZ 0.83658 0.62926 -0.62551 -0.95594 -0.73881 73 4XY 0.05938 0.13148 0.05749 -0.15241 -0.20888 74 4XZ 0.00342 0.00542 0.01312 0.00545 -0.00527 75 4YZ 0.00169 0.00023 -0.00116 -0.00217 -0.00363 76 6 H 1S 0.11662 -0.05279 0.07515 -0.10164 0.04681 77 2S -0.09398 -0.03678 -0.62233 0.11316 -0.18648 78 7 H 1S 0.13285 -0.06077 0.08160 0.06330 -0.04600 79 2S -0.11919 0.41636 0.38258 -0.12823 0.16828 80 8 H 1S -0.11662 -0.05279 0.07515 0.10164 0.04681 81 2S 0.09398 -0.03678 -0.62233 -0.11315 -0.18648 82 9 H 1S -0.13285 -0.06077 0.08160 -0.06330 -0.04600 83 2S 0.11919 0.41636 0.38258 0.12822 0.16828 84 10 N 1S 0.00000 0.09316 0.29883 0.00000 -0.13812 85 2S 0.00000 0.12589 -0.01502 0.00000 0.27217 86 2PX 0.00000 0.05054 -0.11183 0.00000 0.13296 87 2PY -0.09897 0.00000 0.00000 -0.08907 0.00000 88 2PZ 0.00000 0.00164 0.02994 0.00000 -0.03048 89 3S 0.00002 -1.79303 -4.90326 0.00001 1.53257 90 3PX -0.00001 0.60543 1.25166 0.00000 -0.15283 91 3PY -0.18568 0.00000 0.00000 -0.45129 0.00000 92 3PZ 0.00000 -0.11178 -0.23782 0.00000 0.07620 93 4XX 0.00000 0.13467 0.78766 0.00000 -0.49505 94 4YY 0.00000 0.01178 0.90018 0.00000 -0.82433 95 4ZZ 0.00000 0.33782 0.93205 0.00000 -0.35268 96 4XY 0.19555 0.00000 0.00000 0.23379 0.00000 97 4XZ 0.00000 0.02735 -0.00122 0.00000 0.03409 98 4YZ -0.02772 0.00000 0.00000 -0.04343 0.00000 99 11 H 1S 0.00000 0.00887 0.03361 0.00000 -0.01869 100 2S 0.00000 0.04135 0.14057 0.00000 -0.11310 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07451 2 2S -0.17756 0.50506 3 2PX 0.04374 -0.09028 0.68613 4 2PY 0.00000 0.00000 0.00000 0.53410 5 2PZ 0.00165 -0.00248 -0.00537 0.00000 0.81570 6 3S -0.23434 0.57810 -0.21006 0.00000 -0.01551 7 3PX 0.03013 -0.06340 0.44377 0.00000 -0.00559 8 3PY 0.00000 0.00000 0.00000 0.25869 0.00000 9 3PZ 0.00145 -0.00193 -0.00433 0.00000 0.58573 10 4XX -0.01244 -0.00962 0.03935 0.00000 -0.00028 11 4YY -0.01904 0.00494 -0.00566 0.00000 0.00002 12 4ZZ -0.01201 -0.00989 -0.00906 0.00000 0.00179 13 4XY 0.00000 0.00000 0.00000 0.02521 0.00000 14 4XZ 0.00000 -0.00003 0.00075 0.00000 0.03238 15 4YZ 0.00000 0.00000 0.00000 0.00068 0.00000 16 2 C 1S 0.00647 -0.00912 -0.04399 0.05858 0.00005 17 2S -0.00747 0.00935 0.09165 -0.12410 0.00078 18 2PX 0.01594 -0.04377 -0.11721 0.15144 -0.00670 19 2PY -0.03498 0.08024 0.18969 -0.24071 0.00628 20 2PZ -0.00013 -0.00157 -0.00228 0.00483 0.04820 21 3S 0.03146 -0.08139 0.09965 -0.06834 -0.01649 22 3PX 0.01181 -0.02196 0.04683 0.04377 -0.00878 23 3PY 0.00578 -0.01846 0.01348 -0.05659 0.00938 24 3PZ -0.00078 0.00023 -0.00101 0.00164 0.00732 25 4XX -0.00082 0.00229 -0.02045 -0.00459 0.00052 26 4YY -0.00320 0.00777 0.02707 -0.00364 0.00079 27 4ZZ 0.00231 -0.00476 -0.00774 0.01075 -0.00079 28 4XY 0.00803 -0.01859 -0.00092 0.02583 -0.00054 29 4XZ -0.00023 0.00046 0.00045 -0.00066 -0.02395 30 4YZ 0.00021 -0.00043 -0.00088 0.00069 0.02692 31 3 C 1S -0.00041 0.00244 0.02000 -0.00799 -0.00077 32 2S 0.00103 -0.00474 -0.04432 0.01730 0.00446 33 2PX -0.00313 0.01775 0.08308 -0.03265 -0.00124 34 2PY 0.00552 -0.01096 -0.01168 0.01724 0.00247 35 2PZ -0.00038 -0.00001 -0.00018 -0.00014 -0.13644 36 3S -0.02549 0.05315 -0.11642 -0.00498 -0.00426 37 3PX 0.00928 -0.01570 0.08056 -0.00946 -0.01655 38 3PY -0.00237 0.00958 0.04911 -0.00336 -0.00799 39 3PZ -0.00037 0.00004 -0.00087 0.00022 -0.14290 40 4XX -0.00076 0.00082 0.00336 -0.00043 -0.00104 41 4YY -0.00022 0.00108 0.00231 -0.00168 0.00164 42 4ZZ -0.00012 0.00036 0.00033 -0.00067 -0.00048 43 4XY 0.00102 -0.00202 -0.00706 0.00910 -0.00100 44 4XZ 0.00008 0.00005 0.00000 -0.00032 0.00371 45 4YZ 0.00008 -0.00009 -0.00008 -0.00020 0.00445 46 4 C 1S -0.00041 0.00244 0.02000 0.00799 -0.00077 47 2S 0.00103 -0.00474 -0.04432 -0.01730 0.00446 48 2PX -0.00313 0.01775 0.08308 0.03265 -0.00124 49 2PY -0.00552 0.01096 0.01168 0.01724 -0.00247 50 2PZ -0.00038 -0.00001 -0.00018 0.00014 -0.13644 51 3S -0.02549 0.05315 -0.11642 0.00498 -0.00426 52 3PX 0.00928 -0.01570 0.08056 0.00946 -0.01655 53 3PY 0.00237 -0.00958 -0.04911 -0.00336 0.00799 54 3PZ -0.00037 0.00004 -0.00087 -0.00022 -0.14290 55 4XX -0.00076 0.00082 0.00336 0.00043 -0.00104 56 4YY -0.00022 0.00108 0.00231 0.00168 0.00164 57 4ZZ -0.00012 0.00036 0.00033 0.00067 -0.00048 58 4XY -0.00102 0.00202 0.00706 0.00910 0.00100 59 4XZ 0.00008 0.00005 0.00000 0.00032 0.00371 60 4YZ -0.00008 0.00009 0.00008 -0.00020 -0.00445 61 5 C 1S 0.00647 -0.00912 -0.04399 -0.05858 0.00005 62 2S -0.00747 0.00935 0.09165 0.12410 0.00078 63 2PX 0.01594 -0.04377 -0.11721 -0.15144 -0.00670 64 2PY 0.03498 -0.08024 -0.18969 -0.24071 -0.00628 65 2PZ -0.00013 -0.00157 -0.00228 -0.00483 0.04820 66 3S 0.03146 -0.08139 0.09965 0.06834 -0.01649 67 3PX 0.01181 -0.02196 0.04683 -0.04377 -0.00878 68 3PY -0.00578 0.01846 -0.01348 -0.05659 -0.00938 69 3PZ -0.00078 0.00023 -0.00101 -0.00164 0.00732 70 4XX -0.00082 0.00229 -0.02045 0.00459 0.00052 71 4YY -0.00320 0.00777 0.02707 0.00364 0.00079 72 4ZZ 0.00231 -0.00476 -0.00774 -0.01075 -0.00079 73 4XY -0.00803 0.01859 0.00092 0.02583 0.00054 74 4XZ -0.00023 0.00046 0.00045 0.00066 -0.02395 75 4YZ -0.00021 0.00043 0.00088 0.00069 -0.02692 76 6 H 1S 0.01541 -0.03476 0.01532 0.05034 0.00046 77 2S 0.01778 -0.03865 0.02063 0.08330 0.00607 78 7 H 1S -0.00373 0.01061 0.03452 -0.03053 0.00571 79 2S -0.00238 0.00851 0.07186 -0.04434 0.01020 80 8 H 1S 0.01541 -0.03476 0.01532 -0.05035 0.00046 81 2S 0.01778 -0.03865 0.02063 -0.08330 0.00607 82 9 H 1S -0.00373 0.01061 0.03452 0.03053 0.00571 83 2S -0.00238 0.00851 0.07186 0.04434 0.01020 84 10 N 1S -0.00125 0.00108 0.00838 0.00000 0.00927 85 2S 0.00130 0.00193 -0.01084 0.00000 -0.02027 86 2PX -0.00537 0.00604 0.03002 0.00000 -0.03190 87 2PY 0.00000 0.00000 0.00000 -0.03373 0.00000 88 2PZ 0.00240 -0.00055 -0.00632 0.00000 0.08495 89 3S 0.01025 -0.02726 -0.09383 0.00000 -0.05272 90 3PX -0.00837 0.01646 0.03181 0.00000 -0.03951 91 3PY 0.00000 0.00000 0.00000 -0.03079 0.00000 92 3PZ 0.00242 -0.00136 -0.00773 0.00000 0.11584 93 4XX 0.00010 -0.00014 -0.00041 0.00000 0.00160 94 4YY -0.00059 0.00182 0.00311 0.00000 -0.00090 95 4ZZ -0.00046 0.00161 0.00177 0.00000 0.00340 96 4XY 0.00000 0.00000 0.00000 0.00228 0.00000 97 4XZ -0.00028 0.00048 0.00072 0.00000 0.00514 98 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 99 11 H 1S -0.00070 0.00149 0.00214 0.00000 0.03390 100 2S -0.00054 -0.00036 -0.00815 0.00000 0.05669 6 7 8 9 10 6 3S 0.69590 7 3PX -0.14104 0.28768 8 3PY 0.00000 0.00000 0.12638 9 3PZ -0.01476 -0.00500 0.00000 0.42937 10 4XX -0.01631 0.02525 0.00000 -0.00009 0.00261 11 4YY 0.00371 -0.00337 0.00000 0.00023 -0.00046 12 4ZZ -0.00979 -0.00578 0.00000 0.00138 -0.00038 13 4XY 0.00000 0.00000 0.01240 0.00000 0.00000 14 4XZ -0.00019 0.00050 0.00000 0.02182 0.00003 15 4YZ 0.00000 0.00000 0.00032 0.00000 0.00000 16 2 C 1S -0.00210 -0.03216 0.03162 0.00053 -0.00290 17 2S -0.01689 0.06173 -0.06100 -0.00065 0.00579 18 2PX 0.00644 -0.07954 0.06606 -0.00616 -0.00118 19 2PY 0.07940 0.11698 -0.11899 0.00444 0.01251 20 2PZ 0.01257 0.00135 0.00236 -0.00633 -0.00073 21 3S -0.11822 0.06812 -0.03174 -0.01450 0.00610 22 3PX -0.02050 0.02939 0.01997 -0.00707 0.00392 23 3PY -0.01916 0.00655 -0.02778 0.00943 0.00184 24 3PZ 0.01224 0.00156 0.00077 -0.02339 -0.00049 25 4XX 0.00607 -0.01330 -0.00241 0.00051 -0.00108 26 4YY 0.00318 0.01753 -0.00145 0.00061 0.00129 27 4ZZ -0.00342 -0.00502 0.00521 -0.00050 -0.00045 28 4XY -0.02322 -0.00035 0.01308 -0.00029 0.00007 29 4XZ 0.00116 0.00044 -0.00033 -0.01889 0.00000 30 4YZ -0.00089 -0.00064 0.00033 0.01940 -0.00005 31 3 C 1S -0.00467 0.01314 -0.00171 -0.00110 0.00033 32 2S 0.00914 -0.02976 0.00443 0.00523 -0.00066 33 2PX -0.01129 0.05535 -0.00987 -0.00047 0.00029 34 2PY -0.04102 -0.01431 0.02055 0.00252 0.00179 35 2PZ 0.00663 0.00134 -0.00077 -0.12786 -0.00014 36 3S 0.09541 -0.07491 -0.00678 -0.00645 -0.00591 37 3PX -0.03218 0.05369 -0.00239 -0.01361 0.00311 38 3PY -0.00078 0.03098 0.00209 -0.00972 0.00308 39 3PZ 0.00625 0.00085 -0.00001 -0.12546 -0.00026 40 4XX 0.00154 0.00233 -0.00010 -0.00107 0.00023 41 4YY -0.00154 0.00127 -0.00096 0.00156 0.00000 42 4ZZ 0.00057 0.00037 -0.00018 -0.00054 -0.00010 43 4XY -0.00368 -0.00473 0.00541 -0.00103 -0.00041 44 4XZ -0.00145 -0.00028 -0.00021 0.00552 0.00006 45 4YZ -0.00100 -0.00022 -0.00017 0.00418 0.00004 46 4 C 1S -0.00467 0.01314 0.00171 -0.00110 0.00033 47 2S 0.00914 -0.02976 -0.00443 0.00523 -0.00066 48 2PX -0.01129 0.05535 0.00987 -0.00047 0.00029 49 2PY 0.04102 0.01431 0.02055 -0.00252 -0.00179 50 2PZ 0.00663 0.00134 0.00077 -0.12786 -0.00014 51 3S 0.09541 -0.07491 0.00678 -0.00645 -0.00591 52 3PX -0.03218 0.05369 0.00239 -0.01361 0.00311 53 3PY 0.00078 -0.03098 0.00209 0.00972 -0.00308 54 3PZ 0.00625 0.00085 0.00001 -0.12546 -0.00026 55 4XX 0.00154 0.00233 0.00010 -0.00107 0.00023 56 4YY -0.00154 0.00127 0.00096 0.00156 0.00000 57 4ZZ 0.00057 0.00037 0.00018 -0.00054 -0.00010 58 4XY 0.00368 0.00473 0.00541 0.00103 0.00041 59 4XZ -0.00145 -0.00028 0.00021 0.00552 0.00006 60 4YZ 0.00100 0.00022 -0.00017 -0.00418 -0.00004 61 5 C 1S -0.00210 -0.03216 -0.03162 0.00053 -0.00290 62 2S -0.01689 0.06173 0.06100 -0.00065 0.00579 63 2PX 0.00644 -0.07954 -0.06606 -0.00616 -0.00118 64 2PY -0.07940 -0.11698 -0.11899 -0.00444 -0.01251 65 2PZ 0.01257 0.00135 -0.00236 -0.00633 -0.00073 66 3S -0.11822 0.06812 0.03174 -0.01450 0.00610 67 3PX -0.02050 0.02939 -0.01997 -0.00707 0.00392 68 3PY 0.01916 -0.00655 -0.02778 -0.00943 -0.00184 69 3PZ 0.01224 0.00156 -0.00077 -0.02339 -0.00049 70 4XX 0.00607 -0.01330 0.00241 0.00051 -0.00108 71 4YY 0.00318 0.01753 0.00145 0.00061 0.00129 72 4ZZ -0.00342 -0.00502 -0.00521 -0.00050 -0.00045 73 4XY 0.02322 0.00035 0.01308 0.00029 -0.00007 74 4XZ 0.00116 0.00044 0.00033 -0.01889 0.00000 75 4YZ 0.00089 0.00064 0.00033 -0.01940 0.00005 76 6 H 1S -0.07084 0.01452 0.02868 0.00084 -0.00137 77 2S -0.07084 0.01592 0.04493 0.00682 -0.00048 78 7 H 1S 0.01841 0.02535 -0.02206 0.00598 0.00020 79 2S 0.00499 0.04878 -0.02774 0.00884 0.00243 80 8 H 1S -0.07084 0.01452 -0.02868 0.00084 -0.00137 81 2S -0.07084 0.01592 -0.04493 0.00682 -0.00048 82 9 H 1S 0.01841 0.02535 0.02206 0.00598 0.00020 83 2S 0.00499 0.04878 0.02774 0.00884 0.00243 84 10 N 1S 0.01164 0.00836 0.00000 0.01016 0.00017 85 2S -0.02010 -0.01249 0.00000 -0.02263 -0.00031 86 2PX 0.04917 0.02479 0.00000 -0.03298 0.00067 87 2PY 0.00000 0.00000 -0.03148 0.00000 0.00000 88 2PZ -0.03805 -0.01134 0.00000 0.09519 0.00121 89 3S -0.04312 -0.06595 0.00000 -0.05190 -0.00473 90 3PX 0.04685 0.02465 0.00000 -0.04376 0.00091 91 3PY 0.00000 0.00000 -0.02282 0.00000 0.00000 92 3PZ -0.03441 -0.01081 0.00000 0.11627 0.00068 93 4XX 0.00020 -0.00054 0.00000 0.00138 0.00021 94 4YY 0.00256 0.00236 0.00000 -0.00107 -0.00003 95 4ZZ 0.00113 0.00113 0.00000 0.00364 0.00005 96 4XY 0.00000 0.00000 0.00141 0.00000 0.00000 97 4XZ 0.00159 0.00047 0.00000 0.00467 0.00001 98 4YZ 0.00000 0.00000 -0.00084 0.00000 0.00000 99 11 H 1S 0.00173 -0.00107 0.00000 0.03459 0.00079 100 2S 0.00452 -0.00675 0.00000 0.05561 0.00043 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00013 0.00062 13 4XY 0.00000 0.00000 0.00159 14 4XZ -0.00004 0.00004 0.00000 0.00153 15 4YZ 0.00000 0.00000 0.00003 0.00000 0.00040 16 2 C 1S -0.00330 0.00370 0.00653 -0.00019 0.00021 17 2S 0.00507 -0.00516 -0.01178 0.00035 -0.00034 18 2PX -0.00885 -0.00054 0.00052 -0.00020 0.00029 19 2PY -0.00797 -0.00453 -0.01257 0.00057 -0.00031 20 2PZ -0.00090 -0.00009 0.00032 0.00873 -0.00866 21 3S 0.00399 -0.00219 -0.00725 -0.00016 -0.00039 22 3PX -0.00328 -0.00094 0.00053 -0.00018 0.00008 23 3PY -0.00275 0.00063 -0.00249 0.00001 -0.00005 24 3PZ -0.00074 -0.00026 0.00005 0.00494 -0.00550 25 4XX 0.00007 0.00022 -0.00035 -0.00002 -0.00002 26 4YY 0.00017 -0.00047 0.00015 0.00006 -0.00001 27 4ZZ -0.00023 0.00039 0.00074 -0.00006 0.00004 28 4XY 0.00041 0.00034 0.00110 -0.00004 0.00001 29 4XZ -0.00001 -0.00006 -0.00002 -0.00065 -0.00033 30 4YZ 0.00001 0.00008 0.00003 0.00106 0.00006 31 3 C 1S 0.00090 0.00038 0.00139 0.00001 0.00006 32 2S -0.00164 -0.00061 -0.00288 -0.00005 -0.00006 33 2PX 0.00306 0.00285 0.00640 0.00005 -0.00040 34 2PY 0.00120 0.00081 -0.00143 -0.00003 -0.00036 35 2PZ -0.00037 -0.00028 -0.00013 0.00021 -0.00846 36 3S -0.00166 -0.00052 -0.00293 0.00035 -0.00033 37 3PX 0.00035 0.00025 0.00139 -0.00024 -0.00034 38 3PY -0.00004 -0.00121 -0.00107 0.00032 -0.00023 39 3PZ -0.00023 -0.00023 0.00007 -0.00153 -0.00567 40 4XX -0.00001 -0.00026 -0.00025 0.00000 0.00002 41 4YY 0.00022 0.00021 0.00028 0.00002 0.00003 42 4ZZ 0.00004 0.00005 0.00012 0.00000 0.00000 43 4XY 0.00045 0.00022 0.00045 -0.00002 0.00000 44 4XZ 0.00008 0.00004 -0.00001 -0.00028 0.00034 45 4YZ 0.00004 0.00003 -0.00001 0.00008 0.00004 46 4 C 1S 0.00090 0.00038 -0.00139 0.00001 -0.00006 47 2S -0.00164 -0.00061 0.00288 -0.00005 0.00006 48 2PX 0.00306 0.00285 -0.00640 0.00005 0.00040 49 2PY -0.00120 -0.00081 -0.00143 0.00003 -0.00036 50 2PZ -0.00037 -0.00028 0.00013 0.00021 0.00846 51 3S -0.00166 -0.00052 0.00293 0.00035 0.00033 52 3PX 0.00035 0.00025 -0.00139 -0.00024 0.00034 53 3PY 0.00004 0.00121 -0.00107 -0.00032 -0.00023 54 3PZ -0.00023 -0.00023 -0.00007 -0.00153 0.00567 55 4XX -0.00001 -0.00026 0.00025 0.00000 -0.00002 56 4YY 0.00022 0.00021 -0.00028 0.00002 -0.00003 57 4ZZ 0.00004 0.00005 -0.00012 0.00000 0.00000 58 4XY -0.00045 -0.00022 0.00045 0.00002 0.00000 59 4XZ 0.00008 0.00004 0.00001 -0.00028 -0.00034 60 4YZ -0.00004 -0.00003 -0.00001 -0.00008 0.00004 61 5 C 1S -0.00330 0.00370 -0.00653 -0.00019 -0.00021 62 2S 0.00507 -0.00516 0.01178 0.00035 0.00034 63 2PX -0.00885 -0.00054 -0.00052 -0.00020 -0.00029 64 2PY 0.00797 0.00453 -0.01257 -0.00057 -0.00031 65 2PZ -0.00090 -0.00009 -0.00032 0.00873 0.00866 66 3S 0.00399 -0.00219 0.00725 -0.00016 0.00039 67 3PX -0.00328 -0.00094 -0.00053 -0.00018 -0.00008 68 3PY 0.00275 -0.00063 -0.00249 -0.00001 -0.00005 69 3PZ -0.00074 -0.00026 -0.00005 0.00494 0.00550 70 4XX 0.00007 0.00022 0.00035 -0.00002 0.00002 71 4YY 0.00017 -0.00047 -0.00015 0.00006 0.00001 72 4ZZ -0.00023 0.00039 -0.00074 -0.00006 -0.00004 73 4XY -0.00041 -0.00034 0.00110 0.00004 0.00001 74 4XZ -0.00001 -0.00006 0.00002 -0.00065 0.00033 75 4YZ -0.00001 -0.00008 0.00003 -0.00106 0.00006 76 6 H 1S 0.00858 0.00026 0.00292 -0.00005 -0.00008 77 2S 0.00570 0.00110 0.00557 -0.00010 0.00001 78 7 H 1S -0.00070 -0.00002 0.00075 0.00009 0.00010 79 2S -0.00053 -0.00042 0.00045 0.00031 0.00016 80 8 H 1S 0.00858 0.00026 -0.00292 -0.00005 0.00008 81 2S 0.00570 0.00110 -0.00557 -0.00010 -0.00001 82 9 H 1S -0.00070 -0.00002 -0.00075 0.00009 -0.00010 83 2S -0.00053 -0.00042 -0.00045 0.00031 -0.00016 84 10 N 1S -0.00117 -0.00094 0.00000 0.00004 0.00000 85 2S 0.00259 0.00183 0.00000 0.00001 0.00000 86 2PX -0.00340 -0.00267 0.00000 0.00002 0.00000 87 2PY 0.00000 0.00000 -0.00308 0.00000 0.00007 88 2PZ 0.00218 0.00140 0.00000 -0.00021 0.00000 89 3S 0.00391 0.00371 0.00000 -0.00062 0.00000 90 3PX -0.00241 -0.00227 0.00000 0.00046 0.00000 91 3PY 0.00000 0.00000 -0.00254 0.00000 0.00026 92 3PZ 0.00211 0.00142 0.00000 0.00057 0.00000 93 4XX -0.00019 -0.00014 0.00000 0.00001 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00001 0.00000 95 4ZZ 0.00005 -0.00004 0.00000 0.00003 0.00000 96 4XY 0.00000 0.00000 -0.00017 0.00000 0.00004 97 4XZ -0.00006 -0.00006 0.00000 -0.00001 0.00000 98 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00045 99 11 H 1S -0.00032 -0.00031 0.00000 0.00003 0.00000 100 2S -0.00104 -0.00050 0.00000 0.00007 0.00000 16 17 18 19 20 16 2 C 1S 2.05130 17 2S -0.06491 0.33320 18 2PX -0.01155 0.02059 0.42217 19 2PY 0.01834 -0.03042 0.05050 0.35788 20 2PZ -0.00163 0.00280 0.00357 -0.00127 0.38707 21 3S -0.13838 0.23614 -0.00958 -0.06010 0.01258 22 3PX -0.00904 0.00770 0.08535 0.02683 0.00181 23 3PY 0.02383 -0.04443 0.02676 0.08971 -0.01091 24 3PZ -0.00253 0.00530 0.00622 0.00021 0.25446 25 4XX -0.01797 -0.00042 0.00842 -0.00136 -0.00004 26 4YY -0.01816 -0.00010 -0.02205 0.00477 -0.00027 27 4ZZ -0.01058 -0.01817 0.00198 -0.00237 -0.00050 28 4XY -0.00350 0.00603 0.00194 -0.02613 0.00014 29 4XZ -0.00002 -0.00001 -0.00064 0.00025 0.01431 30 4YZ 0.00008 -0.00018 -0.00007 -0.00060 0.00017 31 3 C 1S 0.02179 -0.04460 -0.08815 -0.00485 0.00085 32 2S -0.04388 0.08106 0.17531 0.01134 -0.00690 33 2PX 0.08963 -0.18298 -0.30438 -0.01133 0.00983 34 2PY -0.00744 0.01758 0.01446 0.03854 0.00314 35 2PZ -0.00208 0.00359 0.00496 0.00327 0.33193 36 3S -0.00646 0.02856 0.16079 0.03080 0.02338 37 3PX 0.01113 -0.03335 -0.09273 0.00259 0.01508 38 3PY -0.01245 0.02332 -0.00713 0.03004 0.02022 39 3PZ 0.00014 -0.00066 -0.00096 0.00053 0.23105 40 4XX -0.00562 0.01044 0.00570 -0.00057 0.00045 41 4YY 0.00395 -0.00933 -0.01366 -0.00033 -0.00178 42 4ZZ 0.00225 -0.00470 -0.00711 -0.00047 0.00077 43 4XY -0.00031 0.00057 -0.00579 -0.01156 0.00122 44 4XZ 0.00025 -0.00049 -0.00057 0.00019 -0.01976 45 4YZ 0.00011 -0.00018 -0.00004 0.00024 -0.00405 46 4 C 1S -0.00344 0.00852 0.00309 0.00803 0.00194 47 2S 0.00870 -0.02018 -0.01030 -0.01892 -0.00578 48 2PX -0.00276 0.01124 -0.01657 0.02256 -0.00601 49 2PY -0.00782 0.01813 0.02455 0.01047 0.00892 50 2PZ 0.00074 -0.00231 -0.00133 -0.00303 -0.03888 51 3S 0.00339 -0.02296 0.00138 -0.04760 0.01176 52 3PX 0.00204 0.00307 -0.01608 0.01697 0.00157 53 3PY 0.00281 -0.00050 0.01638 -0.00961 -0.01176 54 3PZ 0.00042 -0.00149 -0.00038 -0.00277 -0.01729 55 4XX -0.00063 0.00111 0.00122 0.00034 0.00137 56 4YY 0.00019 -0.00022 -0.00240 0.00148 -0.00075 57 4ZZ -0.00007 0.00031 0.00008 -0.00008 0.00047 58 4XY 0.00004 -0.00055 0.00156 -0.00162 -0.00107 59 4XZ 0.00019 -0.00037 -0.00069 0.00009 -0.00499 60 4YZ -0.00012 0.00025 0.00033 -0.00012 0.00212 61 5 C 1S -0.00237 0.00465 -0.00082 0.01281 -0.00141 62 2S 0.00465 -0.01384 -0.00354 -0.03451 0.00274 63 2PX -0.00082 -0.00354 0.00353 0.01145 0.00547 64 2PY -0.01281 0.03451 -0.01145 0.06047 0.00009 65 2PZ -0.00141 0.00274 0.00547 -0.00009 0.00714 66 3S 0.00597 0.00025 -0.00955 -0.03154 0.00529 67 3PX 0.00529 -0.00123 -0.00645 0.03626 0.00227 68 3PY -0.00957 0.01202 -0.01445 0.03309 0.01016 69 3PZ -0.00118 0.00226 0.00579 -0.00076 0.01335 70 4XX 0.00193 -0.00417 0.00443 -0.00831 -0.00056 71 4YY -0.00152 0.00366 -0.00314 0.01074 -0.00029 72 4ZZ -0.00065 0.00087 -0.00156 0.00091 0.00004 73 4XY 0.00212 -0.00512 0.00527 -0.00836 0.00086 74 4XZ 0.00001 -0.00009 0.00020 -0.00039 -0.00021 75 4YZ 0.00001 -0.00007 0.00028 -0.00030 -0.00261 76 6 H 1S -0.06581 0.13086 -0.16148 -0.21090 -0.00040 77 2S -0.01846 0.04337 -0.13960 -0.16962 -0.00787 78 7 H 1S 0.01593 -0.03697 -0.03560 0.00479 -0.00809 79 2S 0.01824 -0.03989 -0.07012 0.02256 -0.00897 80 8 H 1S -0.00723 0.02064 -0.01952 0.03729 -0.00362 81 2S -0.00550 0.02118 -0.01802 0.05925 -0.01095 82 9 H 1S -0.00137 0.00376 0.00017 0.00294 -0.00312 83 2S -0.00509 0.01007 -0.00263 0.00989 -0.00134 84 10 N 1S -0.00212 0.00425 0.01020 0.00409 -0.01159 85 2S 0.00492 -0.01039 -0.03094 -0.00775 0.02748 86 2PX -0.01475 0.03292 0.06103 0.00161 0.03480 87 2PY -0.00726 0.01736 0.03507 0.00988 0.00169 88 2PZ 0.00411 -0.00874 -0.01663 0.00276 -0.11523 89 3S 0.00956 -0.01293 -0.02024 -0.04614 0.05035 90 3PX -0.01098 0.02188 0.03422 0.00924 0.05757 91 3PY -0.00552 0.01149 0.02570 0.02025 -0.00461 92 3PZ 0.00497 -0.01041 -0.02170 0.00009 -0.12024 93 4XX -0.00142 0.00294 0.00624 0.00188 -0.00149 94 4YY 0.00093 -0.00208 -0.00330 0.00039 0.00146 95 4ZZ 0.00001 -0.00026 -0.00176 0.00037 -0.00376 96 4XY -0.00134 0.00295 0.00603 0.00184 -0.00102 97 4XZ -0.00061 0.00140 0.00217 -0.00030 -0.00550 98 4YZ -0.00024 0.00053 0.00110 0.00005 -0.00979 99 11 H 1S -0.00614 0.01364 0.02632 0.00117 -0.04013 100 2S -0.00527 0.01183 0.03677 0.00412 -0.06222 21 22 23 24 25 21 3S 0.20075 22 3PX 0.00716 0.02722 23 3PY -0.03830 0.00621 0.03381 24 3PZ 0.01169 0.00266 -0.00891 0.17006 25 4XX -0.00168 -0.00054 0.00096 -0.00016 0.00106 26 4YY 0.00138 -0.00203 -0.00118 -0.00033 -0.00091 27 4ZZ -0.01118 0.00014 0.00167 -0.00044 0.00018 28 4XY 0.01043 0.00069 -0.00590 -0.00009 -0.00028 29 4XZ 0.00081 0.00010 -0.00053 0.00991 -0.00002 30 4YZ -0.00068 -0.00033 0.00022 -0.00076 0.00003 31 3 C 1S -0.00500 -0.00983 -0.00397 0.00135 -0.00532 32 2S 0.03039 0.02991 0.01117 -0.00679 0.00980 33 2PX -0.11816 -0.05906 0.01044 0.00022 -0.00397 34 2PY 0.03333 -0.00034 0.02509 0.00052 0.00035 35 2PZ 0.01083 0.00185 -0.00457 0.21369 0.00048 36 3S -0.02064 0.01824 0.01298 0.01537 0.00983 37 3PX -0.01212 -0.01084 0.00044 0.00875 -0.00258 38 3PY 0.02367 0.00300 0.00283 0.01540 -0.00209 39 3PZ 0.00648 0.00037 -0.00440 0.15177 0.00039 40 4XX 0.00875 0.00214 -0.00179 0.00085 -0.00011 41 4YY -0.00795 -0.00344 0.00120 -0.00174 0.00000 42 4ZZ -0.00217 -0.00129 -0.00062 0.00073 -0.00045 43 4XY 0.00446 -0.00147 -0.00224 0.00096 -0.00008 44 4XZ -0.00127 -0.00032 0.00115 -0.01397 0.00004 45 4YZ -0.00063 -0.00015 0.00075 -0.00381 0.00004 46 4 C 1S 0.00655 0.00239 -0.00206 0.00161 -0.00079 47 2S -0.02226 -0.00871 0.00203 -0.00496 0.00156 48 2PX 0.00817 0.00733 -0.00340 -0.00526 -0.00240 49 2PY 0.04187 0.01766 -0.00391 0.00759 -0.00031 50 2PZ 0.00244 0.00107 -0.00481 -0.02183 -0.00017 51 3S -0.03383 -0.01152 -0.01149 0.00860 0.00326 52 3PX 0.00755 0.00595 -0.00098 0.00139 -0.00248 53 3PY 0.00801 0.00181 0.00323 -0.00954 0.00187 54 3PZ 0.00210 0.00083 -0.00520 -0.00579 -0.00017 55 4XX 0.00165 0.00089 -0.00077 0.00135 -0.00022 56 4YY -0.00027 -0.00050 0.00101 -0.00091 0.00007 57 4ZZ 0.00068 0.00027 -0.00043 0.00046 -0.00005 58 4XY 0.00027 0.00178 -0.00094 -0.00095 -0.00023 59 4XZ -0.00071 -0.00031 0.00116 -0.00460 0.00007 60 4YZ 0.00039 0.00017 -0.00082 0.00259 -0.00006 61 5 C 1S 0.00597 0.00529 0.00957 -0.00118 0.00193 62 2S 0.00025 -0.00123 -0.01202 0.00226 -0.00417 63 2PX -0.00955 -0.00645 0.01445 0.00579 0.00443 64 2PY 0.03154 -0.03626 0.03309 0.00076 0.00831 65 2PZ 0.00529 0.00227 -0.01016 0.01335 -0.00056 66 3S 0.02530 0.00137 -0.00757 0.00506 -0.00413 67 3PX 0.00137 0.00590 0.00904 0.00260 -0.00117 68 3PY 0.00757 -0.00904 0.00610 0.00854 0.00085 69 3PZ 0.00506 0.00260 -0.00854 0.01698 -0.00051 70 4XX -0.00413 -0.00117 -0.00085 -0.00051 0.00059 71 4YY 0.00212 0.00188 0.00045 -0.00025 -0.00079 72 4ZZ 0.00082 -0.00072 0.00081 0.00005 0.00031 73 4XY -0.00516 0.00287 -0.00390 0.00064 -0.00028 74 4XZ 0.00056 0.00033 -0.00066 0.00068 -0.00004 75 4YZ 0.00049 0.00041 -0.00047 -0.00079 -0.00005 76 6 H 1S 0.12708 -0.03539 -0.07119 -0.00142 -0.00329 77 2S 0.06012 -0.02846 -0.04927 -0.00817 -0.00355 78 7 H 1S -0.04965 -0.00659 0.00076 -0.00822 0.00208 79 2S -0.04562 -0.01068 0.00209 -0.00787 -0.00096 80 8 H 1S 0.02326 -0.01675 0.01280 -0.00302 0.00035 81 2S 0.01769 -0.01279 0.01956 -0.00899 0.00072 82 9 H 1S 0.01546 0.00962 -0.00242 -0.00324 -0.00084 83 2S 0.02106 0.01197 -0.00249 -0.00190 -0.00206 84 10 N 1S -0.00844 -0.00072 -0.00344 -0.01101 -0.00068 85 2S 0.01555 -0.00075 0.00527 0.02575 0.00067 86 2PX 0.06173 0.03869 -0.02187 0.03436 -0.00419 87 2PY -0.01327 0.00386 -0.00975 0.00319 -0.00189 88 2PZ -0.01308 -0.00676 0.02731 -0.11162 0.00180 89 3S 0.02398 -0.00607 0.00025 0.04516 0.00251 90 3PX 0.03634 0.02340 -0.01716 0.05088 -0.00303 91 3PY -0.00618 0.00308 -0.00031 -0.00184 -0.00048 92 3PZ -0.01837 -0.01022 0.02269 -0.10759 0.00165 93 4XX 0.00160 0.00128 0.00052 -0.00072 0.00007 94 4YY -0.00243 -0.00054 -0.00043 0.00139 0.00003 95 4ZZ -0.00010 -0.00004 0.00027 -0.00390 -0.00015 96 4XY 0.00260 0.00144 0.00076 -0.00068 0.00022 97 4XZ 0.00327 0.00183 -0.00061 -0.00306 -0.00019 98 4YZ -0.00049 0.00016 -0.00038 -0.00614 -0.00009 99 11 H 1S 0.02976 0.01724 0.00335 -0.03264 -0.00080 100 2S 0.01299 0.01243 0.00457 -0.04760 -0.00002 26 27 28 29 30 26 4YY 0.00219 27 4ZZ -0.00017 0.00121 28 4XY -0.00035 0.00013 0.00325 29 4XZ 0.00002 -0.00001 -0.00003 0.00141 30 4YZ -0.00001 0.00000 0.00004 -0.00083 0.00090 31 3 C 1S 0.00442 0.00213 0.00032 0.00023 -0.00008 32 2S -0.00998 -0.00455 -0.00048 -0.00078 0.00027 33 2PX 0.01605 0.00650 -0.00520 0.00109 -0.00012 34 2PY -0.00166 -0.00034 0.01321 -0.00007 -0.00012 35 2PZ -0.00038 -0.00060 0.00021 0.01948 -0.00538 36 3S -0.01077 -0.00200 -0.00642 0.00080 -0.00013 37 3PX 0.00633 0.00088 -0.00076 0.00134 -0.00064 38 3PY 0.00199 -0.00127 0.00275 0.00091 -0.00050 39 3PZ -0.00019 -0.00025 0.00031 0.01485 -0.00538 40 4XX -0.00012 -0.00046 0.00024 -0.00001 -0.00005 41 4YY 0.00070 0.00030 -0.00031 -0.00006 0.00007 42 4ZZ 0.00037 0.00029 -0.00008 0.00005 -0.00002 43 4XY -0.00002 0.00014 0.00170 0.00003 -0.00003 44 4XZ 0.00004 0.00002 -0.00001 -0.00082 0.00022 45 4YZ 0.00001 -0.00001 -0.00002 -0.00014 0.00021 46 4 C 1S 0.00022 -0.00008 0.00047 -0.00005 -0.00009 47 2S -0.00030 0.00026 -0.00130 -0.00008 0.00029 48 2PX 0.00258 0.00024 -0.00077 0.00034 0.00000 49 2PY -0.00138 -0.00002 0.00164 -0.00007 -0.00026 50 2PZ 0.00001 0.00023 0.00036 0.00527 -0.00299 51 3S -0.00216 0.00065 -0.00160 0.00072 0.00004 52 3PX 0.00276 -0.00007 -0.00093 0.00084 -0.00054 53 3PY -0.00286 0.00055 0.00135 -0.00071 0.00033 54 3PZ -0.00011 0.00022 0.00013 0.00535 -0.00378 55 4XX 0.00011 -0.00005 -0.00024 0.00004 -0.00006 56 4YY 0.00012 0.00000 0.00035 -0.00005 0.00005 57 4ZZ -0.00002 0.00003 0.00002 0.00001 -0.00002 58 4XY 0.00029 0.00001 0.00051 -0.00008 0.00004 59 4XZ 0.00004 0.00000 0.00010 -0.00026 0.00012 60 4YZ -0.00002 0.00001 -0.00008 0.00007 -0.00019 61 5 C 1S -0.00152 -0.00065 -0.00212 0.00001 -0.00001 62 2S 0.00366 0.00087 0.00512 -0.00009 0.00007 63 2PX -0.00314 -0.00156 -0.00527 0.00020 -0.00028 64 2PY -0.01074 -0.00091 -0.00836 0.00039 -0.00030 65 2PZ -0.00029 0.00004 -0.00086 -0.00021 0.00261 66 3S 0.00212 0.00082 0.00516 0.00056 -0.00049 67 3PX 0.00188 -0.00072 -0.00287 0.00033 -0.00041 68 3PY -0.00045 -0.00081 -0.00390 0.00066 -0.00047 69 3PZ -0.00025 0.00005 -0.00064 0.00068 0.00079 70 4XX -0.00079 0.00031 0.00028 -0.00004 0.00005 71 4YY 0.00112 -0.00031 -0.00036 0.00000 -0.00001 72 4ZZ -0.00031 -0.00003 -0.00027 0.00003 -0.00003 73 4XY 0.00036 0.00027 0.00062 -0.00003 0.00003 74 4XZ 0.00000 0.00003 0.00003 0.00085 -0.00074 75 4YZ 0.00001 0.00003 0.00003 0.00074 -0.00089 76 6 H 1S 0.00658 -0.00581 0.01728 0.00003 0.00030 77 2S 0.00623 -0.00148 0.01484 -0.00036 0.00052 78 7 H 1S 0.00273 0.00022 -0.01071 -0.00020 0.00032 79 2S 0.00560 0.00036 -0.01010 -0.00033 0.00037 80 8 H 1S -0.00155 -0.00036 -0.00187 0.00008 -0.00003 81 2S -0.00120 -0.00086 -0.00375 -0.00023 0.00015 82 9 H 1S 0.00095 0.00013 0.00171 -0.00023 0.00018 83 2S 0.00230 -0.00022 0.00314 -0.00044 0.00026 84 10 N 1S -0.00018 -0.00024 -0.00150 -0.00030 0.00052 85 2S 0.00094 0.00055 0.00289 0.00064 -0.00117 86 2PX -0.00093 -0.00020 -0.00539 0.00129 -0.00146 87 2PY -0.00094 -0.00050 -0.00884 0.00060 0.00010 88 2PZ 0.00078 -0.00013 0.00216 -0.00234 0.00450 89 3S -0.00301 0.00163 0.00601 0.00212 -0.00231 90 3PX 0.00019 -0.00043 -0.00387 0.00223 -0.00186 91 3PY -0.00101 -0.00045 -0.00549 0.00009 0.00005 92 3PZ 0.00081 -0.00001 0.00193 -0.00512 0.00508 93 4XX -0.00024 -0.00015 0.00010 -0.00018 0.00004 94 4YY 0.00024 0.00003 -0.00038 0.00002 -0.00006 95 4ZZ 0.00018 0.00001 -0.00012 -0.00004 0.00018 96 4XY -0.00033 -0.00011 0.00035 -0.00007 0.00000 97 4XZ -0.00003 0.00001 -0.00019 -0.00054 0.00013 98 4YZ -0.00002 0.00001 -0.00025 -0.00036 0.00007 99 11 H 1S -0.00058 -0.00015 -0.00066 -0.00191 0.00141 100 2S -0.00145 -0.00024 -0.00090 -0.00384 0.00216 31 32 33 34 35 31 3 C 1S 2.05107 32 2S -0.06281 0.32751 33 2PX 0.00814 -0.01146 0.41577 34 2PY 0.01076 -0.01328 -0.02957 0.38675 35 2PZ -0.00187 -0.00154 0.00627 0.00062 0.37638 36 3S -0.14315 0.23508 -0.02710 -0.05128 0.02211 37 3PX 0.00258 0.00553 0.12495 -0.01643 0.01595 38 3PY 0.01536 -0.03244 -0.02313 0.10257 0.01092 39 3PZ -0.00403 0.00485 0.01586 0.00670 0.26292 40 4XX -0.01816 -0.00087 -0.01101 0.00026 -0.00098 41 4YY -0.01961 0.00169 0.02001 -0.00187 -0.00094 42 4ZZ -0.01076 -0.01785 -0.00116 -0.00135 0.00016 43 4XY 0.00259 -0.00440 0.00315 0.02214 -0.00057 44 4XZ -0.00009 0.00044 -0.00028 -0.00085 -0.01423 45 4YZ 0.00008 -0.00015 -0.00063 -0.00122 0.00086 46 4 C 1S -0.00273 0.00597 0.00226 0.01355 -0.00144 47 2S 0.00597 -0.01647 -0.00210 -0.03643 0.00167 48 2PX 0.00226 -0.00210 0.00423 -0.01292 0.00587 49 2PY -0.01355 0.03643 0.01292 0.05420 -0.00479 50 2PZ -0.00144 0.00167 0.00587 0.00479 0.01313 51 3S 0.00578 -0.00703 -0.00728 -0.04396 0.00977 52 3PX -0.00021 -0.00508 0.01534 -0.03431 0.00779 53 3PY -0.01169 0.02081 -0.00117 0.03240 -0.00657 54 3PZ 0.00018 -0.00119 0.00220 0.00098 0.02054 55 4XX 0.00182 -0.00394 -0.00338 -0.00722 -0.00003 56 4YY -0.00199 0.00460 0.00496 0.01173 0.00011 57 4ZZ -0.00035 0.00042 0.00075 0.00000 -0.00036 58 4XY -0.00139 0.00335 0.00271 0.00492 -0.00082 59 4XZ -0.00033 0.00089 0.00077 0.00130 0.00010 60 4YZ 0.00029 -0.00078 -0.00060 -0.00104 -0.00261 61 5 C 1S -0.00344 0.00870 -0.00276 0.00782 0.00074 62 2S 0.00852 -0.02018 0.01124 -0.01813 -0.00231 63 2PX 0.00309 -0.01030 -0.01657 -0.02455 -0.00133 64 2PY -0.00803 0.01892 -0.02256 0.01047 0.00303 65 2PZ 0.00194 -0.00578 -0.00601 -0.00892 -0.03888 66 3S 0.00655 -0.02226 0.00817 -0.04187 0.00244 67 3PX 0.00239 -0.00871 0.00733 -0.01766 0.00107 68 3PY 0.00206 -0.00203 0.00340 -0.00391 0.00481 69 3PZ 0.00161 -0.00496 -0.00526 -0.00759 -0.02183 70 4XX -0.00079 0.00156 -0.00240 0.00031 -0.00017 71 4YY 0.00022 -0.00030 0.00258 0.00138 0.00001 72 4ZZ -0.00008 0.00026 0.00024 0.00002 0.00023 73 4XY -0.00047 0.00130 0.00077 0.00164 -0.00036 74 4XZ -0.00005 -0.00008 0.00034 0.00007 0.00527 75 4YZ 0.00009 -0.00029 0.00000 -0.00026 0.00299 76 6 H 1S 0.01652 -0.03606 0.04468 0.00978 -0.00167 77 2S 0.01997 -0.04003 0.08103 0.02546 -0.00544 78 7 H 1S -0.06316 0.12318 0.13742 -0.22591 -0.00111 79 2S -0.01658 0.03720 0.11639 -0.19042 -0.00516 80 8 H 1S -0.00054 0.00182 0.00231 0.00249 0.00134 81 2S -0.00281 0.00600 0.00075 0.00459 -0.00059 82 9 H 1S -0.00709 0.01956 0.01857 0.03373 -0.00150 83 2S -0.00678 0.02159 0.02310 0.05895 -0.00428 84 10 N 1S 0.01045 -0.01818 -0.02903 -0.04825 0.00538 85 2S -0.01798 0.03064 0.06722 0.10343 -0.01293 86 2PX 0.04144 -0.08686 -0.10136 -0.16008 0.00189 87 2PY 0.06025 -0.13002 -0.15610 -0.22778 0.01740 88 2PZ -0.00614 0.01480 0.01445 0.03002 0.05151 89 3S -0.01102 0.01836 0.04778 0.13319 -0.00255 90 3PX 0.02424 -0.05193 -0.05669 -0.08931 0.01014 91 3PY 0.02530 -0.05395 -0.08067 -0.10991 0.00353 92 3PZ -0.00748 0.01738 0.02059 0.03017 -0.00675 93 4XX -0.00100 0.00087 -0.00739 0.00397 -0.00289 94 4YY -0.00392 0.00599 0.00860 -0.00638 -0.00129 95 4ZZ 0.00269 -0.00474 -0.00137 -0.00413 0.00324 96 4XY -0.00522 0.00978 -0.00032 0.01009 -0.00141 97 4XZ 0.00195 -0.00395 -0.00401 -0.00531 -0.00941 98 4YZ 0.00231 -0.00462 -0.00560 -0.00688 -0.00907 99 11 H 1S 0.01119 -0.02511 -0.03910 -0.02862 -0.00922 100 2S 0.00821 -0.01515 -0.05120 -0.03258 -0.03798 36 37 38 39 40 36 3S 0.21341 37 3PX -0.00792 0.04680 38 3PY -0.03077 -0.00337 0.04097 39 3PZ 0.02112 0.01541 0.01072 0.18917 40 4XX -0.00078 -0.00211 0.00139 -0.00086 0.00104 41 4YY 0.00061 0.00485 -0.00260 -0.00023 -0.00082 42 4ZZ -0.01105 -0.00079 0.00138 -0.00020 0.00022 43 4XY -0.00779 0.00040 0.00507 0.00025 0.00025 44 4XZ -0.00164 -0.00088 -0.00206 -0.01108 -0.00014 45 4YZ -0.00080 -0.00039 -0.00140 -0.00074 -0.00012 46 4 C 1S 0.00578 -0.00021 0.01169 0.00018 0.00182 47 2S -0.00703 -0.00508 -0.02081 -0.00119 -0.00394 48 2PX -0.00728 0.01534 0.00117 0.00220 -0.00338 49 2PY 0.04396 0.03431 0.03240 -0.00098 0.00722 50 2PZ 0.00977 0.00779 0.00657 0.02054 -0.00003 51 3S 0.02476 -0.00836 -0.01598 0.00813 -0.00289 52 3PX -0.00836 0.01516 -0.00343 0.00562 -0.00072 53 3PY 0.01598 0.00343 0.00278 -0.00632 0.00121 54 3PZ 0.00813 0.00562 0.00632 0.02662 -0.00022 55 4XX -0.00289 -0.00072 -0.00121 -0.00022 0.00049 56 4YY 0.00136 0.00169 0.00218 0.00028 -0.00047 57 4ZZ 0.00078 0.00051 0.00071 -0.00004 0.00024 58 4XY 0.00299 0.00281 0.00283 -0.00042 0.00018 59 4XZ -0.00099 -0.00013 -0.00126 -0.00143 -0.00015 60 4YZ 0.00029 -0.00014 0.00079 -0.00054 0.00010 61 5 C 1S 0.00339 0.00204 -0.00281 0.00042 -0.00063 62 2S -0.02296 0.00307 0.00050 -0.00149 0.00111 63 2PX 0.00138 -0.01608 -0.01638 -0.00038 0.00122 64 2PY 0.04760 -0.01697 -0.00961 0.00277 -0.00034 65 2PZ 0.01175 0.00157 0.01176 -0.01729 0.00137 66 3S -0.03383 0.00755 -0.00801 0.00210 0.00165 67 3PX -0.01152 0.00595 -0.00181 0.00083 0.00089 68 3PY 0.01149 0.00098 0.00323 0.00520 0.00077 69 3PZ 0.00860 0.00139 0.00954 -0.00579 0.00135 70 4XX 0.00326 -0.00248 -0.00187 -0.00017 -0.00022 71 4YY -0.00216 0.00276 0.00286 -0.00011 0.00011 72 4ZZ 0.00065 -0.00007 -0.00055 0.00022 -0.00005 73 4XY 0.00160 0.00093 0.00135 -0.00013 0.00024 74 4XZ 0.00072 0.00084 0.00071 0.00535 0.00004 75 4YZ -0.00004 0.00054 0.00033 0.00378 0.00006 76 6 H 1S -0.06992 0.02167 0.00507 0.00027 0.00221 77 2S -0.06738 0.02830 0.00455 -0.00241 -0.00060 78 7 H 1S 0.10754 0.04769 -0.07505 0.00044 -0.00450 79 2S 0.03925 0.03913 -0.05501 -0.00401 -0.00432 80 8 H 1S 0.00760 0.00007 0.00115 0.00060 -0.00071 81 2S 0.00772 -0.00019 0.00013 -0.00205 -0.00157 82 9 H 1S 0.01814 0.02555 0.01586 -0.00119 0.00084 83 2S 0.01158 0.02655 0.02627 -0.00199 0.00134 84 10 N 1S 0.01640 -0.00545 0.00169 0.00053 -0.00046 85 2S -0.03986 0.01175 -0.00065 -0.00045 0.00123 86 2PX -0.06013 -0.00901 -0.02288 -0.00503 0.01607 87 2PY -0.07011 -0.05823 -0.05481 -0.00128 -0.00250 88 2PZ -0.03069 -0.00245 -0.03435 -0.00229 -0.00373 89 3S -0.05022 -0.00092 0.00175 0.01156 0.00202 90 3PX -0.02765 -0.00285 -0.00259 0.01114 0.00954 91 3PY -0.02538 -0.02970 -0.02660 -0.00389 -0.00113 92 3PZ -0.01905 -0.00286 -0.02600 -0.03511 -0.00436 93 4XX -0.00005 -0.00275 0.00104 -0.00207 0.00022 94 4YY 0.00631 0.00351 -0.00124 0.00008 -0.00033 95 4ZZ -0.00346 -0.00006 -0.00130 0.00037 0.00011 96 4XY 0.00653 0.00069 0.00253 -0.00053 0.00026 97 4XZ -0.00544 -0.00092 -0.00184 -0.00726 0.00088 98 4YZ -0.00298 -0.00224 -0.00172 -0.00649 -0.00005 99 11 H 1S -0.05254 -0.00914 -0.02408 -0.02315 0.00688 100 2S -0.02360 -0.01561 -0.01766 -0.04145 0.00410 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00012 0.00112 43 4XY -0.00009 0.00007 0.00219 44 4XZ 0.00018 -0.00007 -0.00021 0.00139 45 4YZ 0.00007 -0.00003 -0.00022 0.00066 0.00065 46 4 C 1S -0.00199 -0.00035 0.00139 -0.00033 -0.00029 47 2S 0.00460 0.00042 -0.00335 0.00089 0.00078 48 2PX 0.00496 0.00075 -0.00271 0.00077 0.00060 49 2PY -0.01173 0.00000 0.00492 -0.00130 -0.00104 50 2PZ 0.00011 -0.00036 0.00082 0.00010 0.00261 51 3S 0.00136 0.00078 -0.00299 -0.00099 -0.00029 52 3PX 0.00169 0.00051 -0.00281 -0.00013 0.00014 53 3PY -0.00218 -0.00071 0.00283 0.00126 0.00079 54 3PZ 0.00028 -0.00004 0.00042 -0.00143 0.00054 55 4XX -0.00047 0.00024 -0.00018 -0.00015 -0.00010 56 4YY 0.00068 -0.00032 0.00053 0.00010 0.00004 57 4ZZ -0.00032 0.00004 0.00011 -0.00009 -0.00008 58 4XY -0.00053 -0.00011 0.00019 0.00008 0.00005 59 4XZ 0.00010 -0.00009 -0.00008 0.00081 0.00058 60 4YZ -0.00004 0.00008 0.00005 -0.00058 -0.00062 61 5 C 1S 0.00019 -0.00007 -0.00004 0.00019 0.00012 62 2S -0.00022 0.00031 0.00055 -0.00037 -0.00025 63 2PX -0.00240 0.00008 -0.00156 -0.00069 -0.00033 64 2PY -0.00148 0.00008 -0.00162 -0.00009 -0.00012 65 2PZ -0.00075 0.00047 0.00107 -0.00499 -0.00212 66 3S -0.00027 0.00068 -0.00027 -0.00071 -0.00039 67 3PX -0.00050 0.00027 -0.00178 -0.00031 -0.00017 68 3PY -0.00101 0.00043 -0.00094 -0.00116 -0.00082 69 3PZ -0.00091 0.00046 0.00095 -0.00460 -0.00259 70 4XX 0.00007 -0.00005 0.00023 0.00007 0.00006 71 4YY 0.00012 -0.00002 -0.00029 0.00004 0.00002 72 4ZZ 0.00000 0.00003 -0.00001 0.00000 -0.00001 73 4XY -0.00035 -0.00002 0.00051 -0.00010 -0.00008 74 4XZ -0.00005 0.00001 0.00008 -0.00026 -0.00007 75 4YZ -0.00005 0.00002 0.00004 -0.00012 -0.00019 76 6 H 1S 0.00148 0.00068 0.00961 0.00004 -0.00010 77 2S 0.00368 0.00089 0.00887 0.00084 0.00039 78 7 H 1S 0.00918 -0.00599 -0.01444 0.00127 0.00094 79 2S 0.00804 -0.00174 -0.01269 0.00114 0.00079 80 8 H 1S 0.00111 0.00009 -0.00150 0.00038 0.00022 81 2S 0.00205 -0.00021 -0.00270 0.00123 0.00084 82 9 H 1S -0.00241 -0.00022 0.00161 0.00034 0.00022 83 2S -0.00261 -0.00063 0.00308 0.00001 -0.00020 84 10 N 1S -0.00383 0.00200 -0.00666 0.00185 0.00202 85 2S 0.00836 -0.00391 0.01442 -0.00444 -0.00477 86 2PX -0.01765 0.00666 -0.00078 -0.00370 -0.00201 87 2PY 0.00159 0.00781 -0.01716 0.00118 0.00196 88 2PZ 0.00399 -0.00261 -0.00085 0.02024 0.01978 89 3S 0.00765 -0.00332 0.01906 -0.00721 -0.00687 90 3PX -0.01031 0.00412 -0.00028 -0.00669 -0.00474 91 3PY 0.00060 0.00338 -0.00897 0.00078 0.00098 92 3PZ 0.00459 -0.00234 -0.00124 0.01715 0.01477 93 4XX -0.00028 -0.00007 0.00014 0.00000 -0.00011 94 4YY 0.00050 -0.00024 -0.00051 -0.00031 -0.00035 95 4ZZ -0.00037 0.00027 -0.00033 0.00081 0.00088 96 4XY -0.00032 -0.00050 0.00056 -0.00001 -0.00007 97 4XZ -0.00067 0.00025 0.00036 0.00019 -0.00017 98 4YZ 0.00005 0.00027 -0.00049 0.00042 0.00011 99 11 H 1S -0.00500 0.00094 0.00351 0.00584 0.00521 100 2S -0.00496 0.00095 -0.00072 0.00663 0.00465 46 47 48 49 50 46 4 C 1S 2.05107 47 2S -0.06281 0.32751 48 2PX 0.00814 -0.01146 0.41577 49 2PY -0.01076 0.01328 0.02957 0.38675 50 2PZ -0.00187 -0.00154 0.00627 -0.00062 0.37638 51 3S -0.14315 0.23508 -0.02710 0.05128 0.02211 52 3PX 0.00258 0.00553 0.12495 0.01643 0.01595 53 3PY -0.01536 0.03244 0.02313 0.10257 -0.01092 54 3PZ -0.00403 0.00485 0.01586 -0.00670 0.26292 55 4XX -0.01816 -0.00087 -0.01101 -0.00026 -0.00098 56 4YY -0.01961 0.00169 0.02001 0.00187 -0.00094 57 4ZZ -0.01076 -0.01785 -0.00116 0.00135 0.00016 58 4XY -0.00259 0.00440 -0.00315 0.02214 0.00057 59 4XZ -0.00009 0.00044 -0.00028 0.00085 -0.01423 60 4YZ -0.00008 0.00015 0.00063 -0.00122 -0.00086 61 5 C 1S 0.02179 -0.04388 0.08963 0.00744 -0.00208 62 2S -0.04460 0.08106 -0.18298 -0.01758 0.00359 63 2PX -0.08815 0.17531 -0.30438 -0.01446 0.00496 64 2PY 0.00485 -0.01134 0.01133 0.03854 -0.00327 65 2PZ 0.00085 -0.00690 0.00983 -0.00314 0.33193 66 3S -0.00500 0.03039 -0.11816 -0.03333 0.01083 67 3PX -0.00983 0.02991 -0.05906 0.00034 0.00185 68 3PY 0.00397 -0.01117 -0.01044 0.02509 0.00457 69 3PZ 0.00135 -0.00679 0.00022 -0.00052 0.21369 70 4XX -0.00532 0.00980 -0.00397 -0.00035 0.00048 71 4YY 0.00442 -0.00998 0.01605 0.00166 -0.00038 72 4ZZ 0.00213 -0.00455 0.00650 0.00034 -0.00060 73 4XY -0.00032 0.00048 0.00520 0.01321 -0.00021 74 4XZ 0.00023 -0.00078 0.00109 0.00007 0.01948 75 4YZ 0.00008 -0.00027 0.00012 -0.00012 0.00538 76 6 H 1S -0.00054 0.00182 0.00231 -0.00249 0.00134 77 2S -0.00281 0.00600 0.00075 -0.00459 -0.00059 78 7 H 1S -0.00709 0.01956 0.01856 -0.03373 -0.00150 79 2S -0.00678 0.02159 0.02310 -0.05895 -0.00428 80 8 H 1S 0.01652 -0.03606 0.04468 -0.00978 -0.00167 81 2S 0.01997 -0.04003 0.08103 -0.02546 -0.00544 82 9 H 1S -0.06316 0.12318 0.13742 0.22591 -0.00111 83 2S -0.01658 0.03720 0.11639 0.19042 -0.00516 84 10 N 1S 0.01045 -0.01818 -0.02903 0.04825 0.00538 85 2S -0.01798 0.03064 0.06722 -0.10343 -0.01293 86 2PX 0.04144 -0.08686 -0.10136 0.16008 0.00189 87 2PY -0.06025 0.13002 0.15610 -0.22778 -0.01740 88 2PZ -0.00614 0.01480 0.01445 -0.03002 0.05151 89 3S -0.01102 0.01836 0.04778 -0.13319 -0.00255 90 3PX 0.02424 -0.05193 -0.05669 0.08931 0.01014 91 3PY -0.02530 0.05395 0.08067 -0.10991 -0.00353 92 3PZ -0.00748 0.01738 0.02059 -0.03017 -0.00675 93 4XX -0.00100 0.00087 -0.00739 -0.00397 -0.00289 94 4YY -0.00392 0.00599 0.00860 0.00638 -0.00129 95 4ZZ 0.00269 -0.00474 -0.00137 0.00413 0.00324 96 4XY 0.00522 -0.00978 0.00032 0.01009 0.00141 97 4XZ 0.00195 -0.00395 -0.00401 0.00531 -0.00941 98 4YZ -0.00231 0.00462 0.00560 -0.00688 0.00907 99 11 H 1S 0.01119 -0.02511 -0.03910 0.02862 -0.00922 100 2S 0.00821 -0.01515 -0.05120 0.03258 -0.03798 51 52 53 54 55 51 3S 0.21341 52 3PX -0.00792 0.04680 53 3PY 0.03077 0.00337 0.04097 54 3PZ 0.02112 0.01541 -0.01072 0.18917 55 4XX -0.00078 -0.00211 -0.00139 -0.00086 0.00104 56 4YY 0.00061 0.00485 0.00260 -0.00023 -0.00082 57 4ZZ -0.01105 -0.00079 -0.00138 -0.00020 0.00022 58 4XY 0.00779 -0.00040 0.00507 -0.00025 -0.00025 59 4XZ -0.00164 -0.00088 0.00206 -0.01108 -0.00014 60 4YZ 0.00080 0.00039 -0.00140 0.00074 0.00012 61 5 C 1S -0.00646 0.01113 0.01245 0.00014 -0.00562 62 2S 0.02856 -0.03335 -0.02332 -0.00066 0.01044 63 2PX 0.16079 -0.09273 0.00713 -0.00096 0.00570 64 2PY -0.03080 -0.00259 0.03004 -0.00053 0.00057 65 2PZ 0.02338 0.01508 -0.02022 0.23105 0.00045 66 3S -0.02064 -0.01212 -0.02367 0.00648 0.00875 67 3PX 0.01824 -0.01084 -0.00300 0.00037 0.00214 68 3PY -0.01298 -0.00044 0.00283 0.00440 0.00179 69 3PZ 0.01537 0.00875 -0.01540 0.15177 0.00085 70 4XX 0.00983 -0.00258 0.00209 0.00039 -0.00011 71 4YY -0.01077 0.00633 -0.00199 -0.00019 -0.00012 72 4ZZ -0.00200 0.00088 0.00127 -0.00025 -0.00046 73 4XY 0.00642 0.00076 0.00275 -0.00031 -0.00024 74 4XZ 0.00080 0.00134 -0.00091 0.01485 -0.00001 75 4YZ 0.00013 0.00064 -0.00050 0.00538 0.00005 76 6 H 1S 0.00760 0.00007 -0.00115 0.00060 -0.00071 77 2S 0.00772 -0.00019 -0.00013 -0.00205 -0.00157 78 7 H 1S 0.01814 0.02555 -0.01586 -0.00119 0.00084 79 2S 0.01158 0.02655 -0.02627 -0.00199 0.00134 80 8 H 1S -0.06992 0.02167 -0.00507 0.00027 0.00221 81 2S -0.06738 0.02830 -0.00455 -0.00241 -0.00060 82 9 H 1S 0.10754 0.04769 0.07505 0.00044 -0.00450 83 2S 0.03925 0.03913 0.05501 -0.00401 -0.00432 84 10 N 1S 0.01640 -0.00545 -0.00169 0.00053 -0.00046 85 2S -0.03986 0.01175 0.00065 -0.00045 0.00123 86 2PX -0.06013 -0.00901 0.02288 -0.00503 0.01607 87 2PY 0.07011 0.05823 -0.05481 0.00128 0.00250 88 2PZ -0.03069 -0.00245 0.03435 -0.00229 -0.00373 89 3S -0.05022 -0.00092 -0.00175 0.01156 0.00202 90 3PX -0.02765 -0.00285 0.00259 0.01114 0.00954 91 3PY 0.02538 0.02970 -0.02660 0.00389 0.00113 92 3PZ -0.01905 -0.00286 0.02600 -0.03511 -0.00436 93 4XX -0.00005 -0.00275 -0.00104 -0.00207 0.00022 94 4YY 0.00631 0.00351 0.00124 0.00008 -0.00033 95 4ZZ -0.00346 -0.00006 0.00130 0.00037 0.00011 96 4XY -0.00653 -0.00069 0.00253 0.00053 -0.00026 97 4XZ -0.00544 -0.00092 0.00184 -0.00726 0.00088 98 4YZ 0.00298 0.00224 -0.00172 0.00649 0.00005 99 11 H 1S -0.05254 -0.00914 0.02408 -0.02315 0.00688 100 2S -0.02360 -0.01561 0.01766 -0.04145 0.00410 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00012 0.00112 58 4XY 0.00009 -0.00007 0.00219 59 4XZ 0.00018 -0.00007 0.00021 0.00139 60 4YZ -0.00007 0.00003 -0.00022 -0.00066 0.00065 61 5 C 1S 0.00395 0.00225 0.00031 0.00025 -0.00011 62 2S -0.00933 -0.00470 -0.00057 -0.00049 0.00018 63 2PX -0.01366 -0.00711 0.00579 -0.00057 0.00004 64 2PY 0.00033 0.00047 -0.01156 -0.00019 0.00024 65 2PZ -0.00178 0.00077 -0.00122 -0.01976 0.00405 66 3S -0.00795 -0.00217 -0.00446 -0.00127 0.00063 67 3PX -0.00344 -0.00129 0.00147 -0.00032 0.00015 68 3PY -0.00120 0.00062 -0.00224 -0.00115 0.00075 69 3PZ -0.00174 0.00073 -0.00096 -0.01397 0.00381 70 4XX 0.00000 -0.00045 0.00008 0.00004 -0.00004 71 4YY 0.00070 0.00037 0.00002 0.00004 -0.00001 72 4ZZ 0.00030 0.00029 -0.00014 0.00002 0.00001 73 4XY 0.00031 0.00008 0.00170 0.00001 -0.00002 74 4XZ -0.00006 0.00005 -0.00003 -0.00082 0.00014 75 4YZ -0.00007 0.00002 -0.00003 -0.00022 0.00021 76 6 H 1S 0.00111 0.00009 0.00150 0.00038 -0.00022 77 2S 0.00205 -0.00021 0.00270 0.00123 -0.00084 78 7 H 1S -0.00241 -0.00022 -0.00161 0.00034 -0.00022 79 2S -0.00261 -0.00063 -0.00308 0.00001 0.00020 80 8 H 1S 0.00148 0.00068 -0.00961 0.00004 0.00010 81 2S 0.00368 0.00089 -0.00887 0.00084 -0.00039 82 9 H 1S 0.00918 -0.00599 0.01444 0.00127 -0.00094 83 2S 0.00804 -0.00174 0.01269 0.00114 -0.00079 84 10 N 1S -0.00383 0.00200 0.00666 0.00185 -0.00202 85 2S 0.00836 -0.00391 -0.01442 -0.00444 0.00477 86 2PX -0.01765 0.00666 0.00078 -0.00370 0.00201 87 2PY -0.00159 -0.00781 -0.01716 -0.00118 0.00196 88 2PZ 0.00399 -0.00261 0.00085 0.02024 -0.01978 89 3S 0.00765 -0.00332 -0.01906 -0.00721 0.00687 90 3PX -0.01031 0.00412 0.00028 -0.00669 0.00474 91 3PY -0.00060 -0.00338 -0.00897 -0.00078 0.00098 92 3PZ 0.00459 -0.00234 0.00124 0.01715 -0.01477 93 4XX -0.00028 -0.00007 -0.00014 0.00000 0.00011 94 4YY 0.00050 -0.00024 0.00051 -0.00031 0.00035 95 4ZZ -0.00037 0.00027 0.00033 0.00081 -0.00088 96 4XY 0.00032 0.00050 0.00056 0.00001 -0.00007 97 4XZ -0.00067 0.00025 -0.00036 0.00019 0.00017 98 4YZ -0.00005 -0.00027 -0.00049 -0.00042 0.00011 99 11 H 1S -0.00500 0.00094 -0.00351 0.00584 -0.00521 100 2S -0.00496 0.00095 0.00072 0.00663 -0.00465 61 62 63 64 65 61 5 C 1S 2.05130 62 2S -0.06491 0.33320 63 2PX -0.01155 0.02059 0.42217 64 2PY -0.01834 0.03042 -0.05050 0.35788 65 2PZ -0.00163 0.00280 0.00357 0.00127 0.38707 66 3S -0.13838 0.23614 -0.00958 0.06010 0.01258 67 3PX -0.00904 0.00770 0.08535 -0.02683 0.00181 68 3PY -0.02383 0.04443 -0.02676 0.08971 0.01091 69 3PZ -0.00253 0.00530 0.00622 -0.00021 0.25446 70 4XX -0.01797 -0.00042 0.00842 0.00136 -0.00004 71 4YY -0.01816 -0.00010 -0.02205 -0.00477 -0.00027 72 4ZZ -0.01058 -0.01817 0.00198 0.00237 -0.00050 73 4XY 0.00350 -0.00603 -0.00194 -0.02613 -0.00014 74 4XZ -0.00002 -0.00001 -0.00064 -0.00025 0.01431 75 4YZ -0.00008 0.00018 0.00007 -0.00060 -0.00017 76 6 H 1S -0.00723 0.02064 -0.01952 -0.03729 -0.00362 77 2S -0.00550 0.02118 -0.01802 -0.05925 -0.01095 78 7 H 1S -0.00137 0.00376 0.00017 -0.00294 -0.00312 79 2S -0.00509 0.01007 -0.00263 -0.00989 -0.00134 80 8 H 1S -0.06581 0.13086 -0.16148 0.21090 -0.00040 81 2S -0.01846 0.04337 -0.13960 0.16962 -0.00787 82 9 H 1S 0.01593 -0.03697 -0.03560 -0.00479 -0.00809 83 2S 0.01824 -0.03989 -0.07012 -0.02256 -0.00897 84 10 N 1S -0.00212 0.00425 0.01020 -0.00409 -0.01159 85 2S 0.00492 -0.01039 -0.03094 0.00775 0.02748 86 2PX -0.01475 0.03292 0.06103 -0.00161 0.03480 87 2PY 0.00726 -0.01736 -0.03507 0.00988 -0.00169 88 2PZ 0.00411 -0.00874 -0.01663 -0.00276 -0.11523 89 3S 0.00956 -0.01293 -0.02024 0.04614 0.05035 90 3PX -0.01098 0.02188 0.03422 -0.00924 0.05757 91 3PY 0.00552 -0.01149 -0.02570 0.02025 0.00461 92 3PZ 0.00497 -0.01041 -0.02170 -0.00009 -0.12024 93 4XX -0.00142 0.00294 0.00624 -0.00188 -0.00149 94 4YY 0.00093 -0.00208 -0.00330 -0.00039 0.00146 95 4ZZ 0.00001 -0.00026 -0.00176 -0.00037 -0.00376 96 4XY 0.00134 -0.00295 -0.00603 0.00184 0.00102 97 4XZ -0.00061 0.00140 0.00217 0.00030 -0.00550 98 4YZ 0.00024 -0.00053 -0.00110 0.00005 0.00979 99 11 H 1S -0.00614 0.01364 0.02632 -0.00117 -0.04013 100 2S -0.00527 0.01183 0.03677 -0.00412 -0.06222 66 67 68 69 70 66 3S 0.20075 67 3PX 0.00716 0.02722 68 3PY 0.03830 -0.00621 0.03381 69 3PZ 0.01169 0.00266 0.00891 0.17006 70 4XX -0.00168 -0.00054 -0.00096 -0.00016 0.00106 71 4YY 0.00138 -0.00203 0.00118 -0.00033 -0.00091 72 4ZZ -0.01118 0.00014 -0.00167 -0.00044 0.00018 73 4XY -0.01043 -0.00069 -0.00590 0.00009 0.00028 74 4XZ 0.00081 0.00010 0.00053 0.00991 -0.00002 75 4YZ 0.00068 0.00033 0.00022 0.00076 -0.00003 76 6 H 1S 0.02326 -0.01675 -0.01280 -0.00302 0.00035 77 2S 0.01769 -0.01279 -0.01956 -0.00899 0.00072 78 7 H 1S 0.01546 0.00962 0.00242 -0.00324 -0.00084 79 2S 0.02106 0.01197 0.00249 -0.00190 -0.00206 80 8 H 1S 0.12708 -0.03539 0.07119 -0.00142 -0.00329 81 2S 0.06012 -0.02846 0.04927 -0.00817 -0.00355 82 9 H 1S -0.04965 -0.00659 -0.00076 -0.00822 0.00208 83 2S -0.04562 -0.01068 -0.00209 -0.00787 -0.00096 84 10 N 1S -0.00844 -0.00072 0.00344 -0.01101 -0.00068 85 2S 0.01555 -0.00075 -0.00527 0.02575 0.00067 86 2PX 0.06173 0.03869 0.02187 0.03436 -0.00419 87 2PY 0.01327 -0.00386 -0.00975 -0.00319 0.00189 88 2PZ -0.01308 -0.00676 -0.02731 -0.11162 0.00180 89 3S 0.02398 -0.00607 -0.00025 0.04516 0.00251 90 3PX 0.03634 0.02340 0.01716 0.05088 -0.00303 91 3PY 0.00618 -0.00308 -0.00031 0.00184 0.00048 92 3PZ -0.01837 -0.01022 -0.02269 -0.10759 0.00165 93 4XX 0.00160 0.00128 -0.00052 -0.00072 0.00007 94 4YY -0.00243 -0.00054 0.00043 0.00139 0.00003 95 4ZZ -0.00010 -0.00004 -0.00027 -0.00390 -0.00015 96 4XY -0.00260 -0.00144 0.00076 0.00068 -0.00022 97 4XZ 0.00327 0.00183 0.00061 -0.00306 -0.00019 98 4YZ 0.00049 -0.00016 -0.00038 0.00614 0.00009 99 11 H 1S 0.02976 0.01724 -0.00335 -0.03264 -0.00080 100 2S 0.01299 0.01243 -0.00457 -0.04760 -0.00002 71 72 73 74 75 71 4YY 0.00219 72 4ZZ -0.00017 0.00121 73 4XY 0.00035 -0.00013 0.00325 74 4XZ 0.00002 -0.00001 0.00003 0.00141 75 4YZ 0.00001 0.00000 0.00004 0.00083 0.00090 76 6 H 1S -0.00155 -0.00036 0.00187 0.00008 0.00003 77 2S -0.00120 -0.00086 0.00375 -0.00023 -0.00015 78 7 H 1S 0.00095 0.00013 -0.00171 -0.00023 -0.00018 79 2S 0.00230 -0.00022 -0.00314 -0.00044 -0.00026 80 8 H 1S 0.00658 -0.00581 -0.01728 0.00003 -0.00030 81 2S 0.00623 -0.00148 -0.01484 -0.00036 -0.00052 82 9 H 1S 0.00273 0.00022 0.01071 -0.00020 -0.00032 83 2S 0.00560 0.00036 0.01010 -0.00033 -0.00037 84 10 N 1S -0.00018 -0.00024 0.00150 -0.00030 -0.00052 85 2S 0.00094 0.00055 -0.00289 0.00064 0.00117 86 2PX -0.00094 -0.00020 0.00539 0.00129 0.00146 87 2PY 0.00094 0.00050 -0.00884 -0.00060 0.00010 88 2PZ 0.00078 -0.00013 -0.00216 -0.00234 -0.00450 89 3S -0.00301 0.00163 -0.00601 0.00212 0.00231 90 3PX 0.00019 -0.00043 0.00387 0.00223 0.00186 91 3PY 0.00101 0.00045 -0.00549 -0.00009 0.00005 92 3PZ 0.00081 -0.00001 -0.00193 -0.00512 -0.00508 93 4XX -0.00024 -0.00015 -0.00010 -0.00018 -0.00004 94 4YY 0.00024 0.00003 0.00038 0.00002 0.00006 95 4ZZ 0.00018 0.00001 0.00012 -0.00004 -0.00018 96 4XY 0.00033 0.00011 0.00035 0.00007 0.00000 97 4XZ -0.00003 0.00001 0.00019 -0.00054 -0.00013 98 4YZ 0.00002 -0.00001 -0.00025 0.00036 0.00007 99 11 H 1S -0.00058 -0.00015 0.00066 -0.00191 -0.00141 100 2S -0.00145 -0.00024 0.00090 -0.00384 -0.00216 76 77 78 79 80 76 6 H 1S 0.21668 77 2S 0.15886 0.13154 78 7 H 1S -0.01809 -0.01369 0.21540 79 2S -0.01307 -0.00832 0.16077 0.13618 80 8 H 1S -0.00923 -0.02044 0.00610 0.01012 0.21668 81 2S -0.02044 -0.02730 0.00941 0.01416 0.15886 82 9 H 1S 0.00610 0.00941 -0.01087 -0.02228 -0.01809 83 2S 0.01012 0.01416 -0.02228 -0.02964 -0.01307 84 10 N 1S -0.00557 -0.00620 0.01291 0.01516 -0.00557 85 2S 0.01400 0.01452 -0.02919 -0.03115 0.01400 86 2PX -0.02460 -0.04741 -0.00263 -0.00387 -0.02460 87 2PY -0.02970 -0.04586 0.04969 0.08756 0.02970 88 2PZ 0.00810 0.02652 0.00706 -0.00102 0.00810 89 3S 0.02553 0.01991 -0.06108 -0.05970 0.02553 90 3PX -0.01701 -0.03274 -0.00450 -0.00230 -0.01701 91 3PY -0.02492 -0.03236 0.02669 0.04354 0.02492 92 3PZ 0.00980 0.02604 0.00939 0.00402 0.00980 93 4XX -0.00177 -0.00188 -0.00398 -0.00323 -0.00177 94 4YY -0.00009 0.00021 0.00844 0.00608 -0.00009 95 4ZZ 0.00026 0.00051 0.00018 0.00061 0.00026 96 4XY -0.00110 -0.00086 -0.00263 -0.00485 0.00110 97 4XZ -0.00075 -0.00171 -0.00116 -0.00107 -0.00075 98 4YZ -0.00079 -0.00129 0.00103 0.00247 0.00079 99 11 H 1S -0.00788 -0.01113 -0.01398 -0.01679 -0.00788 100 2S -0.01295 -0.01311 -0.00672 -0.00833 -0.01295 81 82 83 84 85 81 2S 0.13154 82 9 H 1S -0.01369 0.21540 83 2S -0.00832 0.16077 0.13618 84 10 N 1S -0.00620 0.01291 0.01516 2.05908 85 2S 0.01452 -0.02919 -0.03115 -0.11671 0.39460 86 2PX -0.04741 -0.00263 -0.00387 -0.01642 0.03406 87 2PY 0.04586 -0.04969 -0.08756 0.00000 0.00000 88 2PZ 0.02652 0.00706 -0.00102 0.02726 -0.06931 89 3S 0.01991 -0.06108 -0.05970 -0.20831 0.45588 90 3PX -0.03274 -0.00450 -0.00230 -0.01363 0.03441 91 3PY 0.03236 -0.02669 -0.04354 0.00000 0.00000 92 3PZ 0.02604 0.00939 0.00402 0.02678 -0.06955 93 4XX -0.00188 -0.00398 -0.00323 -0.01761 0.00184 94 4YY 0.00021 0.00844 0.00608 -0.01535 -0.00262 95 4ZZ 0.00051 0.00018 0.00061 -0.01074 -0.01273 96 4XY 0.00086 0.00263 0.00485 0.00000 0.00000 97 4XZ -0.00171 -0.00116 -0.00107 -0.00575 0.01234 98 4YZ 0.00129 -0.00103 -0.00247 0.00000 0.00000 99 11 H 1S -0.01113 -0.01398 -0.01679 -0.04976 0.10057 100 2S -0.01311 -0.00672 -0.00833 0.00412 -0.01535 86 87 88 89 90 86 2PX 0.50733 87 2PY 0.00000 0.46118 88 2PZ -0.07342 0.00000 0.64205 89 3S 0.05323 0.00000 -0.12285 0.55265 90 3PX 0.29045 0.00000 -0.15857 0.05397 0.19060 91 3PY 0.00000 0.22252 0.00000 0.00000 0.00000 92 3PZ -0.10568 0.00000 0.47621 -0.11692 -0.15000 93 4XX 0.00106 0.00000 -0.00291 0.00336 0.00100 94 4YY -0.00647 0.00000 -0.01238 -0.00408 -0.00138 95 4ZZ 0.00667 0.00000 0.02613 -0.01552 -0.00112 96 4XY 0.00000 -0.01723 0.00000 0.00000 0.00000 97 4XZ 0.02703 0.00000 -0.00328 0.01426 0.01452 98 4YZ 0.00000 0.01439 0.00000 0.00000 0.00000 99 11 H 1S 0.22148 0.00000 0.18987 0.10713 0.08423 100 2S 0.12563 0.00000 0.14785 -0.02624 0.03613 91 92 93 94 95 91 3PY 0.10911 92 3PZ 0.00000 0.37003 93 4XX 0.00000 -0.00191 0.00055 94 4YY 0.00000 -0.00796 -0.00019 0.00123 95 4ZZ 0.00000 0.01868 -0.00010 -0.00048 0.00171 96 4XY -0.00780 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00342 0.00025 -0.00046 0.00007 98 4YZ 0.00718 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.11725 0.00109 -0.00901 0.00940 100 2S 0.00000 0.10695 0.00123 -0.00587 0.00844 96 97 98 99 100 96 4XY 0.00098 97 4XZ 0.00000 0.00219 98 4YZ -0.00049 0.00000 0.00096 99 11 H 1S 0.00000 0.01631 0.00000 0.21014 100 2S 0.00000 0.00926 0.00000 0.12041 0.09250 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07451 2 2S -0.04149 0.50506 3 2PX 0.00000 0.00000 0.68613 4 2PY 0.00000 0.00000 0.00000 0.53410 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.81570 6 3S -0.03920 0.44146 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22256 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12974 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29375 10 4XX -0.00042 -0.00526 0.00000 0.00000 0.00000 11 4YY -0.00064 0.00270 0.00000 0.00000 0.00000 12 4ZZ -0.00040 -0.00541 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 -0.00014 -0.00028 0.00000 17 2S -0.00007 0.00092 0.00661 0.01357 0.00000 18 2PX -0.00019 0.00412 0.00325 0.01732 0.00001 19 2PY -0.00063 0.01146 0.02170 0.03028 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00230 21 3S 0.00120 -0.01853 0.00724 0.00754 -0.00003 22 3PX -0.00053 0.00505 0.00222 0.00497 0.00002 23 3PY 0.00039 -0.00643 0.00153 0.00282 0.00003 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00090 25 4XX -0.00001 0.00019 -0.00042 0.00055 0.00000 26 4YY -0.00005 0.00124 0.00419 0.00053 0.00000 27 4ZZ 0.00000 -0.00012 -0.00017 -0.00036 0.00000 28 4XY -0.00015 0.00285 0.00007 0.00461 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00006 -0.00001 0.00000 33 2PX 0.00000 -0.00003 -0.00027 -0.00007 0.00000 34 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S -0.00010 0.00167 -0.00309 0.00007 0.00000 37 3PX -0.00012 0.00137 -0.00471 -0.00040 0.00000 38 3PY -0.00002 0.00047 0.00207 0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00233 40 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00006 -0.00001 0.00000 48 2PX 0.00000 -0.00003 -0.00027 -0.00007 0.00000 49 2PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S -0.00010 0.00167 -0.00309 0.00007 0.00000 52 3PX -0.00012 0.00137 -0.00471 -0.00040 0.00000 53 3PY -0.00002 0.00047 0.00207 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00233 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00002 -0.00014 -0.00028 0.00000 62 2S -0.00007 0.00092 0.00661 0.01357 0.00000 63 2PX -0.00019 0.00412 0.00325 0.01732 0.00001 64 2PY -0.00063 0.01146 0.02170 0.03028 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00230 66 3S 0.00120 -0.01853 0.00724 0.00754 -0.00003 67 3PX -0.00053 0.00505 0.00222 0.00497 0.00002 68 3PY 0.00039 -0.00643 0.00153 0.00282 0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00090 70 4XX -0.00001 0.00019 -0.00042 0.00055 0.00000 71 4YY -0.00005 0.00124 0.00419 0.00053 0.00000 72 4ZZ 0.00000 -0.00012 -0.00017 -0.00036 0.00000 73 4XY -0.00015 0.00285 0.00007 0.00461 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 76 6 H 1S 0.00000 -0.00008 0.00001 -0.00024 0.00000 77 2S 0.00019 -0.00289 0.00009 -0.00501 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00002 0.00015 0.00007 0.00000 80 8 H 1S 0.00000 -0.00008 0.00001 -0.00024 0.00000 81 2S 0.00019 -0.00289 0.00009 -0.00501 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 0.00015 0.00007 0.00000 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00010 -0.00048 0.00000 0.00001 90 3PX 0.00001 -0.00026 -0.00062 0.00000 -0.00003 91 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 92 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00024 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 6 7 8 9 10 6 3S 0.69590 7 3PX 0.00000 0.28768 8 3PY 0.00000 0.00000 0.12638 9 3PZ 0.00000 0.00000 0.00000 0.42937 10 4XX -0.01140 0.00000 0.00000 0.00000 0.00261 11 4YY 0.00259 0.00000 0.00000 0.00000 -0.00015 12 4ZZ -0.00685 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00009 -0.00199 -0.00297 0.00000 -0.00004 17 2S -0.00472 0.01688 0.02531 0.00000 0.00087 18 2PX -0.00100 -0.00362 0.01622 0.00003 0.00005 19 2PY 0.01876 0.02872 0.01964 0.00003 0.00276 20 2PZ -0.00005 -0.00001 0.00001 -0.00131 0.00000 21 3S -0.05543 0.01845 0.01304 -0.00010 0.00165 22 3PX 0.00703 0.00759 0.00600 0.00004 -0.00065 23 3PY -0.00996 0.00197 -0.00002 0.00007 0.00074 24 3PZ -0.00011 -0.00001 0.00001 -0.01067 0.00000 25 4XX 0.00135 -0.00158 0.00091 0.00000 -0.00006 26 4YY 0.00091 0.00566 0.00042 0.00000 0.00035 27 4ZZ -0.00059 -0.00098 -0.00154 0.00000 -0.00003 28 4XY 0.00302 -0.00001 0.00140 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00215 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00335 0.00000 31 3 C 1S -0.00001 0.00007 0.00000 0.00000 0.00000 32 2S 0.00022 -0.00196 -0.00016 0.00000 0.00000 33 2PX 0.00038 -0.00426 -0.00052 0.00000 0.00000 34 2PY -0.00077 -0.00075 -0.00028 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00207 0.00000 36 3S 0.01067 -0.01328 0.00068 0.00000 -0.00040 37 3PX 0.00722 -0.01323 -0.00048 0.00000 -0.00044 38 3PY -0.00010 0.00620 -0.00001 0.00000 0.00032 39 3PZ 0.00000 0.00000 0.00000 -0.01366 0.00000 40 4XX 0.00005 0.00019 0.00001 0.00000 0.00000 41 4YY -0.00003 0.00007 0.00002 0.00000 0.00000 42 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00008 0.00027 0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 46 4 C 1S -0.00001 0.00007 0.00000 0.00000 0.00000 47 2S 0.00022 -0.00196 -0.00016 0.00000 0.00000 48 2PX 0.00038 -0.00426 -0.00052 0.00000 0.00000 49 2PY -0.00077 -0.00075 -0.00028 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00207 0.00000 51 3S 0.01067 -0.01328 0.00068 0.00000 -0.00040 52 3PX 0.00722 -0.01323 -0.00048 0.00000 -0.00044 53 3PY -0.00010 0.00620 -0.00001 0.00000 0.00032 54 3PZ 0.00000 0.00000 0.00000 -0.01366 0.00000 55 4XX 0.00005 0.00019 0.00001 0.00000 0.00000 56 4YY -0.00003 0.00007 0.00002 0.00000 0.00000 57 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00008 0.00027 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 61 5 C 1S -0.00009 -0.00199 -0.00297 0.00000 -0.00004 62 2S -0.00472 0.01688 0.02531 0.00000 0.00087 63 2PX -0.00100 -0.00362 0.01622 0.00003 0.00005 64 2PY 0.01876 0.02872 0.01964 0.00003 0.00276 65 2PZ -0.00005 -0.00001 0.00001 -0.00131 0.00000 66 3S -0.05543 0.01845 0.01304 -0.00010 0.00165 67 3PX 0.00703 0.00759 0.00600 0.00004 -0.00065 68 3PY -0.00996 0.00197 -0.00002 0.00007 0.00074 69 3PZ -0.00011 -0.00001 0.00001 -0.01067 0.00000 70 4XX 0.00135 -0.00158 0.00091 0.00000 -0.00006 71 4YY 0.00091 0.00566 0.00042 0.00000 0.00035 72 4ZZ -0.00059 -0.00098 -0.00154 0.00000 -0.00003 73 4XY 0.00302 -0.00001 0.00140 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00215 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00335 0.00000 76 6 H 1S -0.00306 0.00013 -0.00356 0.00000 0.00000 77 2S -0.01473 0.00036 -0.01406 0.00002 -0.00004 78 7 H 1S 0.00001 0.00003 0.00002 0.00000 0.00000 79 2S 0.00008 0.00145 0.00066 0.00000 0.00001 80 8 H 1S -0.00306 0.00013 -0.00356 0.00000 0.00000 81 2S -0.01473 0.00036 -0.01406 0.00002 -0.00004 82 9 H 1S 0.00001 0.00003 0.00002 0.00000 0.00000 83 2S 0.00008 0.00145 0.00066 0.00000 0.00001 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00005 -0.00012 0.00000 0.00001 0.00000 86 2PX -0.00020 -0.00039 0.00000 -0.00002 0.00000 87 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 88 2PZ -0.00001 -0.00001 0.00000 0.00013 0.00000 89 3S -0.00123 -0.00470 0.00000 0.00013 -0.00008 90 3PX -0.00377 -0.00425 0.00000 -0.00030 -0.00005 91 3PY 0.00000 0.00000 -0.00065 0.00000 0.00000 92 3PZ -0.00009 -0.00007 0.00000 0.00327 0.00000 93 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 -0.00012 0.00000 0.00015 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00004 0.00062 13 4XY 0.00000 0.00000 0.00159 14 4XZ 0.00000 0.00000 0.00000 0.00153 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 16 2 C 1S -0.00010 0.00000 -0.00021 0.00000 0.00000 17 2S 0.00121 -0.00042 0.00213 0.00000 0.00000 18 2PX 0.00216 0.00004 0.00003 0.00000 0.00000 19 2PY -0.00170 -0.00048 0.00267 0.00000 0.00000 20 2PZ 0.00001 0.00000 0.00000 0.00078 0.00117 21 3S 0.00123 -0.00053 0.00056 0.00000 0.00000 22 3PX 0.00099 0.00022 -0.00003 0.00000 0.00000 23 3PY -0.00085 0.00023 0.00007 0.00000 0.00000 24 3PZ 0.00001 0.00000 0.00000 0.00043 0.00072 25 4XX 0.00002 0.00001 0.00002 0.00000 0.00000 26 4YY 0.00004 -0.00005 -0.00004 0.00000 0.00000 27 4ZZ -0.00002 0.00002 -0.00007 0.00000 0.00000 28 4XY -0.00011 -0.00003 0.00013 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00005 30 4YZ 0.00000 0.00000 0.00000 0.00017 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00002 -0.00001 0.00008 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00008 -0.00002 0.00009 0.00000 0.00000 37 3PX -0.00004 -0.00002 0.00009 0.00000 0.00000 38 3PY 0.00000 -0.00006 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00011 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00002 0.00000 0.00000 48 2PX -0.00002 -0.00001 0.00008 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00008 -0.00002 0.00009 0.00000 0.00000 52 3PX -0.00004 -0.00002 0.00009 0.00000 0.00000 53 3PY 0.00000 -0.00006 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00011 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00010 0.00000 -0.00021 0.00000 0.00000 62 2S 0.00121 -0.00042 0.00213 0.00000 0.00000 63 2PX 0.00216 0.00004 0.00003 0.00000 0.00000 64 2PY -0.00170 -0.00048 0.00267 0.00000 0.00000 65 2PZ 0.00001 0.00000 0.00000 0.00078 0.00117 66 3S 0.00123 -0.00053 0.00056 0.00000 0.00000 67 3PX 0.00099 0.00022 -0.00003 0.00000 0.00000 68 3PY -0.00085 0.00023 0.00007 0.00000 0.00000 69 3PZ 0.00001 0.00000 0.00000 0.00043 0.00072 70 4XX 0.00002 0.00001 0.00002 0.00000 0.00000 71 4YY 0.00004 -0.00005 -0.00004 0.00000 0.00000 72 4ZZ -0.00002 0.00002 -0.00007 0.00000 0.00000 73 4XY -0.00011 -0.00003 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00017 -0.00001 76 6 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 77 2S 0.00085 0.00009 -0.00005 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 81 2S 0.00085 0.00009 -0.00005 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00002 0.00002 0.00000 0.00000 0.00000 90 3PX 0.00004 0.00004 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05130 17 2S -0.01422 0.33320 18 2PX 0.00000 0.00000 0.42217 19 2PY 0.00000 0.00000 0.00000 0.35788 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38707 21 3S -0.02550 0.19181 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04863 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05111 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14498 25 4XX -0.00142 -0.00030 0.00000 0.00000 0.00000 26 4YY -0.00144 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00084 -0.01291 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00092 -0.00395 0.00000 0.00000 32 2S -0.00091 0.01699 0.05062 -0.00005 0.00003 33 2PX -0.00401 0.05284 0.10279 -0.00008 0.00007 34 2PY -0.00001 0.00008 0.00010 0.00462 0.00000 35 2PZ 0.00000 0.00002 0.00004 0.00000 0.03979 36 3S -0.00042 0.01042 0.04101 -0.00012 -0.00009 37 3PX -0.00146 0.01886 0.01535 0.00002 0.00010 38 3PY -0.00003 0.00021 -0.00005 0.00740 0.00000 39 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.05694 40 4XX -0.00031 0.00357 0.00239 0.00001 0.00000 41 4YY 0.00000 -0.00090 -0.00200 0.00000 0.00000 42 4ZZ 0.00000 -0.00045 -0.00104 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00006 0.00219 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00374 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00001 -0.00005 0.00000 48 2PX 0.00000 -0.00002 0.00002 -0.00007 0.00000 49 2PY 0.00000 -0.00004 -0.00007 -0.00005 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00001 -0.00070 0.00003 -0.00164 0.00000 52 3PX -0.00001 -0.00015 0.00020 -0.00093 0.00000 53 3PY -0.00003 0.00004 -0.00090 0.00075 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00010 0.00000 -0.00051 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00051 0.00000 -0.00177 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00005 0.00002 0.00000 -0.00258 0.00000 67 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000 68 3PY 0.00027 -0.00232 0.00000 -0.00606 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00061 70 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 71 4YY 0.00000 0.00005 0.00000 0.00033 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 H 1S -0.00223 0.03648 0.03453 0.06483 0.00000 77 2S -0.00172 0.02081 0.02120 0.03703 0.00000 78 7 H 1S 0.00000 -0.00033 -0.00060 -0.00004 0.00000 79 2S 0.00028 -0.00462 -0.00737 -0.00122 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00016 0.00004 0.00064 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 0.00000 0.00002 0.00000 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00011 -0.00002 -0.00001 86 2PX 0.00000 -0.00010 -0.00038 -0.00001 0.00001 87 2PY 0.00000 -0.00003 -0.00013 -0.00001 0.00000 88 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00007 89 3S 0.00003 -0.00049 -0.00093 -0.00116 -0.00013 90 3PX 0.00012 -0.00219 -0.00341 -0.00063 0.00040 91 3PY 0.00003 -0.00063 -0.00175 -0.00025 -0.00002 92 3PZ 0.00000 -0.00006 -0.00015 0.00000 -0.00295 93 4XX 0.00000 0.00002 0.00008 0.00002 0.00000 94 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00002 0.00007 0.00001 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00011 0.00047 0.00002 -0.00015 21 22 23 24 25 21 3S 0.20075 22 3PX 0.00000 0.02722 23 3PY 0.00000 0.00000 0.03381 24 3PZ 0.00000 0.00000 0.00000 0.17006 25 4XX -0.00106 0.00000 0.00000 0.00000 0.00106 26 4YY 0.00087 0.00000 0.00000 0.00000 -0.00030 27 4ZZ -0.00704 0.00000 0.00000 0.00000 0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00033 -0.00129 0.00001 0.00000 -0.00030 32 2S 0.01109 0.01691 -0.00010 0.00006 0.00335 33 2PX 0.03014 0.00978 0.00007 0.00000 0.00166 34 2PY 0.00013 0.00000 0.00618 0.00000 0.00000 35 2PZ 0.00004 0.00001 0.00000 0.05266 0.00000 36 3S -0.01208 0.01105 -0.00012 -0.00015 0.00351 37 3PX 0.00734 0.00045 0.00000 0.00009 0.00109 38 3PY 0.00022 0.00003 0.00166 0.00000 -0.00002 39 3PZ 0.00006 0.00000 0.00000 0.08883 0.00000 40 4XX 0.00313 0.00091 0.00002 -0.00001 -0.00005 41 4YY -0.00207 -0.00153 0.00000 0.00001 0.00000 42 4ZZ -0.00056 -0.00057 0.00000 0.00000 -0.00007 43 4XY -0.00001 0.00000 0.00036 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00227 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 C 1S 0.00002 0.00001 -0.00002 0.00000 0.00000 47 2S -0.00068 -0.00041 0.00017 0.00000 0.00000 48 2PX -0.00016 -0.00009 0.00019 0.00000 0.00000 49 2PY -0.00144 -0.00097 0.00030 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00041 0.00000 51 3S -0.00380 -0.00134 -0.00234 -0.00002 0.00008 52 3PX -0.00088 -0.00005 0.00021 0.00000 0.00007 53 3PY -0.00163 -0.00038 -0.00084 -0.00003 -0.00013 54 3PZ 0.00000 0.00000 -0.00002 -0.00065 0.00000 55 4XX 0.00004 0.00002 -0.00005 0.00000 0.00000 56 4YY -0.00001 -0.00003 0.00009 0.00000 0.00000 57 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00001 0.00003 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 5 C 1S 0.00005 0.00000 0.00027 0.00000 0.00000 62 2S 0.00002 0.00000 -0.00232 0.00000 -0.00001 63 2PX 0.00000 -0.00029 0.00000 0.00000 0.00000 64 2PY -0.00258 0.00000 -0.00606 0.00000 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 66 3S 0.00500 0.00000 -0.00269 0.00000 -0.00018 67 3PX 0.00000 0.00116 0.00000 0.00000 0.00000 68 3PY -0.00269 0.00000 -0.00270 0.00000 -0.00011 69 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 70 4XX -0.00018 0.00000 -0.00011 0.00000 0.00000 71 4YY 0.00020 0.00000 0.00010 0.00000 0.00000 72 4ZZ 0.00004 0.00000 0.00010 0.00000 0.00000 73 4XY 0.00000 -0.00013 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 6 H 1S 0.04832 0.01042 0.03013 0.00000 -0.00076 77 2S 0.04258 0.00945 0.02351 0.00001 -0.00135 78 7 H 1S -0.00389 -0.00121 -0.00007 0.00002 0.00003 79 2S -0.01239 -0.00412 -0.00041 0.00004 -0.00012 80 8 H 1S 0.00009 0.00005 0.00020 0.00000 0.00000 81 2S 0.00076 0.00026 0.00205 0.00000 0.00000 82 9 H 1S 0.00001 0.00002 -0.00001 0.00000 0.00000 83 2S 0.00031 0.00025 -0.00009 0.00000 0.00000 84 10 N 1S -0.00004 -0.00001 -0.00003 0.00001 0.00000 85 2S 0.00062 -0.00008 0.00031 -0.00015 0.00000 86 2PX -0.00231 -0.00309 0.00123 0.00020 0.00002 87 2PY 0.00027 -0.00022 0.00008 0.00001 0.00001 88 2PZ -0.00003 -0.00004 0.00009 -0.00250 0.00000 89 3S 0.00331 -0.00154 0.00003 -0.00064 0.00012 90 3PX -0.00822 -0.00651 0.00389 0.00118 0.00034 91 3PY 0.00076 -0.00070 0.00000 -0.00002 0.00004 92 3PZ -0.00023 -0.00024 0.00029 -0.01461 0.00001 93 4XX 0.00011 0.00018 0.00005 0.00001 0.00000 94 4YY -0.00011 -0.00006 -0.00002 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 96 4XY 0.00008 0.00009 0.00001 0.00000 0.00000 97 4XZ -0.00001 -0.00001 0.00000 0.00010 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 99 11 H 1S 0.00015 0.00032 0.00002 -0.00011 0.00000 100 2S 0.00067 0.00141 0.00021 -0.00100 0.00000 26 27 28 29 30 26 4YY 0.00219 27 4ZZ -0.00006 0.00121 28 4XY 0.00000 0.00000 0.00325 29 4XZ 0.00000 0.00000 0.00000 0.00141 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 31 3 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 32 2S -0.00096 -0.00044 0.00000 0.00001 0.00000 33 2PX -0.00235 -0.00095 -0.00005 0.00001 0.00000 34 2PY 0.00000 0.00000 0.00250 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00369 0.00002 36 3S -0.00280 -0.00052 0.00002 0.00000 0.00000 37 3PX -0.00282 -0.00039 0.00000 0.00000 0.00000 38 3PY 0.00001 -0.00001 0.00045 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00241 0.00001 40 4XX -0.00002 -0.00007 0.00000 0.00000 0.00000 41 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00055 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00026 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00008 0.00001 -0.00003 0.00000 0.00000 52 3PX -0.00017 0.00000 0.00001 0.00000 0.00000 53 3PY 0.00025 -0.00003 -0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00007 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00005 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00033 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00020 0.00004 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 68 3PY 0.00010 0.00010 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 H 1S 0.00231 -0.00070 0.00480 0.00000 0.00000 77 2S 0.00254 -0.00052 0.00097 0.00000 0.00000 78 7 H 1S 0.00001 0.00000 0.00013 0.00000 0.00000 79 2S 0.00049 0.00003 0.00045 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00009 0.00003 0.00016 -0.00001 0.00000 90 3PX -0.00002 0.00003 0.00025 0.00001 -0.00001 91 3PY 0.00003 0.00001 0.00009 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00001 -0.00013 0.00007 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.05107 32 2S -0.01376 0.32751 33 2PX 0.00000 0.00000 0.41577 34 2PY 0.00000 0.00000 0.00000 0.38675 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37638 36 3S -0.02638 0.19095 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07119 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05844 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14980 40 4XX -0.00144 -0.00062 0.00000 0.00000 0.00000 41 4YY -0.00155 0.00120 0.00000 0.00000 0.00000 42 4ZZ -0.00085 -0.01268 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00045 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00045 0.00000 -0.00136 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S 0.00004 -0.00046 0.00000 -0.00334 0.00000 52 3PX 0.00000 0.00000 0.00064 0.00000 0.00000 53 3PY 0.00030 -0.00375 0.00000 -0.00566 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 55 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00005 0.00000 0.00031 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00002 -0.00004 0.00000 63 2PX 0.00000 -0.00001 0.00002 -0.00007 0.00000 64 2PY 0.00000 -0.00005 -0.00007 -0.00005 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00002 -0.00068 -0.00016 -0.00144 0.00000 67 3PX 0.00001 -0.00041 -0.00009 -0.00097 0.00000 68 3PY -0.00002 0.00017 0.00019 0.00030 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00041 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 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 H 1S 0.00000 -0.00028 -0.00068 -0.00007 0.00000 77 2S 0.00028 -0.00437 -0.00837 -0.00117 -0.00001 78 7 H 1S -0.00212 0.03419 0.02544 0.07321 0.00000 79 2S -0.00154 0.01781 0.01535 0.04396 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00000 0.00001 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00013 0.00003 0.00052 0.00000 84 10 N 1S 0.00000 -0.00018 -0.00037 -0.00093 -0.00001 85 2S -0.00008 0.00360 0.00719 0.01651 0.00017 86 2PX -0.00028 0.00800 0.00329 0.02216 0.00002 87 2PY -0.00060 0.01787 0.02161 0.03330 0.00030 88 2PZ -0.00001 0.00017 0.00016 0.00051 0.00304 89 3S -0.00055 0.00547 0.00696 0.02896 0.00005 90 3PX -0.00158 0.01502 -0.00357 0.01979 0.00019 91 3PY -0.00246 0.02328 0.01788 0.01309 0.00010 92 3PZ -0.00006 0.00062 0.00038 0.00082 -0.00141 93 4XX -0.00001 0.00012 -0.00032 0.00082 0.00005 94 4YY -0.00009 0.00131 0.00196 -0.00128 0.00004 95 4ZZ 0.00000 -0.00035 -0.00009 -0.00040 0.00001 96 4XY -0.00014 0.00167 -0.00002 0.00204 0.00003 97 4XZ 0.00000 0.00006 0.00002 0.00012 0.00075 98 4YZ -0.00001 0.00010 0.00013 0.00017 0.00108 99 11 H 1S 0.00000 -0.00029 -0.00073 -0.00040 -0.00006 100 2S 0.00014 -0.00196 -0.00506 -0.00242 -0.00134 36 37 38 39 40 36 3S 0.21341 37 3PX 0.00000 0.04680 38 3PY 0.00000 0.00000 0.04097 39 3PZ 0.00000 0.00000 0.00000 0.18917 40 4XX -0.00049 0.00000 0.00000 0.00000 0.00104 41 4YY 0.00038 0.00000 0.00000 0.00000 -0.00027 42 4ZZ -0.00696 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00004 0.00000 0.00030 0.00000 0.00000 47 2S -0.00046 0.00000 -0.00375 0.00000 0.00000 48 2PX 0.00000 0.00064 0.00000 0.00000 0.00000 49 2PY -0.00334 0.00000 -0.00566 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00085 0.00000 51 3S 0.00461 0.00000 -0.00545 0.00000 -0.00011 52 3PX 0.00000 0.00282 0.00000 0.00000 0.00000 53 3PY -0.00545 0.00000 -0.00122 0.00000 -0.00014 54 3PZ 0.00000 0.00000 0.00000 0.00495 0.00000 55 4XX -0.00011 0.00000 -0.00014 0.00000 0.00000 56 4YY 0.00012 0.00000 0.00045 0.00000 0.00000 57 4ZZ 0.00003 0.00000 0.00008 0.00000 0.00000 58 4XY 0.00000 -0.00012 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 C 1S 0.00001 -0.00001 -0.00003 0.00000 0.00000 62 2S -0.00070 -0.00015 0.00004 0.00000 0.00000 63 2PX 0.00003 0.00020 -0.00090 0.00000 0.00000 64 2PY -0.00164 -0.00093 0.00075 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00001 -0.00033 0.00000 66 3S -0.00380 -0.00088 -0.00163 0.00000 0.00004 67 3PX -0.00134 -0.00005 -0.00038 0.00000 0.00002 68 3PY -0.00234 0.00021 -0.00084 -0.00002 -0.00005 69 3PZ -0.00002 0.00000 -0.00003 -0.00065 0.00000 70 4XX 0.00008 0.00007 -0.00013 0.00000 0.00000 71 4YY -0.00008 -0.00017 0.00025 0.00000 0.00000 72 4ZZ 0.00001 0.00000 -0.00003 0.00000 0.00000 73 4XY -0.00003 0.00001 -0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 76 6 H 1S -0.00514 -0.00388 -0.00040 0.00000 0.00003 77 2S -0.01760 -0.01094 -0.00078 -0.00001 -0.00007 78 7 H 1S 0.04081 0.01219 0.03359 0.00000 -0.00092 79 2S 0.02776 0.01129 0.02778 0.00001 -0.00161 80 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 81 2S 0.00012 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00005 0.00005 0.00019 0.00000 0.00000 83 2S 0.00043 0.00040 0.00243 0.00000 0.00000 84 10 N 1S 0.00073 -0.00029 0.00013 0.00000 0.00000 85 2S -0.01040 0.00305 -0.00025 0.00001 0.00012 86 2PX 0.00576 -0.00052 0.00335 -0.00006 -0.00046 87 2PY 0.01002 0.00852 0.00343 -0.00002 0.00037 88 2PZ -0.00036 -0.00003 -0.00062 -0.00035 -0.00005 89 3S -0.02515 -0.00031 0.00090 -0.00049 0.00048 90 3PX 0.00846 -0.00082 0.00081 0.00029 -0.00138 91 3PY 0.01158 0.00927 -0.00084 -0.00015 0.00044 92 3PZ -0.00072 -0.00007 -0.00100 -0.01736 -0.00014 93 4XX -0.00001 -0.00045 0.00041 0.00007 0.00001 94 4YY 0.00187 0.00106 -0.00037 0.00000 -0.00008 95 4ZZ -0.00080 -0.00001 -0.00045 -0.00001 0.00001 96 4XY 0.00051 -0.00003 0.00008 0.00001 0.00002 97 4XZ 0.00003 0.00000 0.00002 0.00061 0.00000 98 4YZ 0.00003 0.00002 0.00001 0.00082 0.00000 99 11 H 1S -0.00465 -0.00159 -0.00314 -0.00143 0.00011 100 2S -0.00690 -0.00544 -0.00463 -0.00514 0.00051 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00004 0.00112 43 4XY 0.00000 0.00000 0.00219 44 4XZ 0.00000 0.00000 0.00000 0.00139 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00005 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00031 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S 0.00012 0.00003 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 53 3PY 0.00045 0.00008 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 0.00001 0.00001 0.00000 0.00000 67 3PX -0.00003 0.00001 0.00003 0.00000 0.00000 68 3PY 0.00009 -0.00002 -0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00005 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 77 2S 0.00029 0.00006 0.00035 0.00000 0.00000 78 7 H 1S 0.00346 -0.00072 0.00368 0.00000 0.00000 79 2S 0.00333 -0.00062 0.00076 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00002 0.00000 0.00001 0.00000 0.00000 84 10 N 1S -0.00007 0.00000 -0.00013 0.00000 0.00000 85 2S 0.00147 -0.00015 0.00230 0.00006 0.00009 86 2PX 0.00317 -0.00024 0.00006 -0.00002 -0.00004 87 2PY -0.00026 -0.00041 0.00326 0.00002 0.00005 88 2PZ 0.00009 0.00001 -0.00002 0.00121 0.00176 89 3S 0.00219 -0.00066 0.00195 0.00006 0.00009 90 3PX 0.00322 -0.00089 -0.00001 0.00002 -0.00006 91 3PY -0.00018 -0.00109 0.00060 0.00001 0.00001 92 3PZ 0.00018 -0.00003 -0.00002 0.00168 0.00216 93 4XX -0.00007 0.00000 0.00001 0.00000 0.00000 94 4YY 0.00010 -0.00002 -0.00013 0.00001 0.00001 95 4ZZ -0.00003 0.00001 -0.00003 0.00001 0.00001 96 4XY -0.00008 -0.00004 0.00007 0.00000 0.00000 97 4XZ 0.00002 0.00000 -0.00001 -0.00001 0.00002 98 4YZ 0.00000 0.00000 0.00002 -0.00006 -0.00002 99 11 H 1S -0.00005 0.00000 0.00006 0.00005 0.00003 100 2S -0.00053 0.00008 -0.00004 0.00016 0.00009 46 47 48 49 50 46 4 C 1S 2.05107 47 2S -0.01376 0.32751 48 2PX 0.00000 0.00000 0.41577 49 2PY 0.00000 0.00000 0.00000 0.38675 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37638 51 3S -0.02638 0.19095 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07119 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.05844 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14980 55 4XX -0.00144 -0.00062 0.00000 0.00000 0.00000 56 4YY -0.00155 0.00120 0.00000 0.00000 0.00000 57 4ZZ -0.00085 -0.01268 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00091 -0.00401 -0.00001 0.00000 62 2S -0.00092 0.01699 0.05284 0.00008 0.00002 63 2PX -0.00395 0.05062 0.10279 0.00010 0.00004 64 2PY 0.00000 -0.00005 -0.00008 0.00462 0.00000 65 2PZ 0.00000 0.00003 0.00007 0.00000 0.03979 66 3S -0.00033 0.01109 0.03014 0.00013 0.00004 67 3PX -0.00129 0.01691 0.00978 0.00000 0.00001 68 3PY 0.00001 -0.00010 0.00007 0.00618 0.00000 69 3PZ 0.00000 0.00006 0.00000 0.00000 0.05266 70 4XX -0.00030 0.00335 0.00166 0.00000 0.00000 71 4YY 0.00001 -0.00096 -0.00235 0.00000 0.00000 72 4ZZ 0.00000 -0.00044 -0.00095 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00005 0.00250 0.00000 74 4XZ 0.00000 0.00001 0.00001 0.00000 0.00369 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00001 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00013 0.00003 0.00052 0.00000 80 8 H 1S 0.00000 -0.00028 -0.00068 -0.00007 0.00000 81 2S 0.00028 -0.00437 -0.00837 -0.00117 -0.00001 82 9 H 1S -0.00212 0.03419 0.02544 0.07321 0.00000 83 2S -0.00154 0.01781 0.01535 0.04396 0.00001 84 10 N 1S 0.00000 -0.00018 -0.00037 -0.00093 -0.00001 85 2S -0.00008 0.00360 0.00719 0.01651 0.00017 86 2PX -0.00028 0.00800 0.00329 0.02216 0.00002 87 2PY -0.00060 0.01787 0.02161 0.03330 0.00030 88 2PZ -0.00001 0.00017 0.00016 0.00051 0.00304 89 3S -0.00055 0.00547 0.00696 0.02896 0.00005 90 3PX -0.00158 0.01502 -0.00357 0.01979 0.00019 91 3PY -0.00246 0.02328 0.01788 0.01309 0.00010 92 3PZ -0.00006 0.00062 0.00038 0.00082 -0.00141 93 4XX -0.00001 0.00012 -0.00032 0.00082 0.00005 94 4YY -0.00009 0.00131 0.00196 -0.00128 0.00004 95 4ZZ 0.00000 -0.00035 -0.00009 -0.00040 0.00001 96 4XY -0.00014 0.00167 -0.00002 0.00204 0.00003 97 4XZ 0.00000 0.00006 0.00002 0.00012 0.00075 98 4YZ -0.00001 0.00010 0.00013 0.00017 0.00108 99 11 H 1S 0.00000 -0.00029 -0.00073 -0.00040 -0.00006 100 2S 0.00014 -0.00196 -0.00506 -0.00242 -0.00134 51 52 53 54 55 51 3S 0.21341 52 3PX 0.00000 0.04680 53 3PY 0.00000 0.00000 0.04097 54 3PZ 0.00000 0.00000 0.00000 0.18917 55 4XX -0.00049 0.00000 0.00000 0.00000 0.00104 56 4YY 0.00038 0.00000 0.00000 0.00000 -0.00027 57 4ZZ -0.00696 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00042 -0.00146 -0.00003 0.00000 -0.00031 62 2S 0.01042 0.01886 0.00021 -0.00001 0.00357 63 2PX 0.04101 0.01535 -0.00005 -0.00001 0.00239 64 2PY -0.00012 0.00002 0.00740 0.00000 0.00001 65 2PZ -0.00009 0.00010 0.00000 0.05694 0.00000 66 3S -0.01208 0.00734 0.00022 0.00006 0.00313 67 3PX 0.01105 0.00045 0.00003 0.00000 0.00091 68 3PY -0.00012 0.00000 0.00166 0.00000 0.00002 69 3PZ -0.00015 0.00009 0.00000 0.08883 -0.00001 70 4XX 0.00351 0.00109 -0.00002 0.00000 -0.00005 71 4YY -0.00280 -0.00282 0.00001 0.00000 -0.00002 72 4ZZ -0.00052 -0.00039 -0.00001 0.00000 -0.00007 73 4XY 0.00002 0.00000 0.00045 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00241 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 77 2S 0.00012 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00005 0.00005 0.00019 0.00000 0.00000 79 2S 0.00043 0.00040 0.00243 0.00000 0.00000 80 8 H 1S -0.00514 -0.00388 -0.00040 0.00000 0.00003 81 2S -0.01760 -0.01094 -0.00078 -0.00001 -0.00007 82 9 H 1S 0.04081 0.01219 0.03359 0.00000 -0.00092 83 2S 0.02776 0.01129 0.02778 0.00001 -0.00161 84 10 N 1S 0.00073 -0.00029 0.00013 0.00000 0.00000 85 2S -0.01040 0.00305 -0.00025 0.00001 0.00012 86 2PX 0.00576 -0.00052 0.00335 -0.00006 -0.00046 87 2PY 0.01002 0.00852 0.00343 -0.00002 0.00037 88 2PZ -0.00036 -0.00003 -0.00062 -0.00035 -0.00005 89 3S -0.02515 -0.00031 0.00090 -0.00049 0.00048 90 3PX 0.00846 -0.00082 0.00081 0.00029 -0.00138 91 3PY 0.01158 0.00927 -0.00084 -0.00015 0.00044 92 3PZ -0.00072 -0.00007 -0.00100 -0.01736 -0.00014 93 4XX -0.00001 -0.00045 0.00041 0.00007 0.00001 94 4YY 0.00187 0.00106 -0.00037 0.00000 -0.00008 95 4ZZ -0.00080 -0.00001 -0.00045 -0.00001 0.00001 96 4XY 0.00051 -0.00003 0.00008 0.00001 0.00002 97 4XZ 0.00003 0.00000 0.00002 0.00061 0.00000 98 4YZ 0.00003 0.00002 0.00001 0.00082 0.00000 99 11 H 1S -0.00465 -0.00159 -0.00314 -0.00143 0.00011 100 2S -0.00690 -0.00544 -0.00463 -0.00514 0.00051 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00004 0.00112 58 4XY 0.00000 0.00000 0.00219 59 4XZ 0.00000 0.00000 0.00000 0.00139 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00090 -0.00045 0.00000 0.00000 0.00000 63 2PX -0.00200 -0.00104 0.00006 0.00001 0.00000 64 2PY 0.00000 0.00000 0.00219 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00374 -0.00001 66 3S -0.00207 -0.00056 -0.00001 0.00000 0.00000 67 3PX -0.00153 -0.00057 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00036 0.00000 0.00000 69 3PZ 0.00001 0.00000 0.00000 0.00227 -0.00001 70 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 71 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00055 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00026 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00002 0.00000 0.00001 0.00000 0.00000 80 8 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 81 2S 0.00029 0.00006 0.00035 0.00000 0.00000 82 9 H 1S 0.00346 -0.00072 0.00368 0.00000 0.00000 83 2S 0.00333 -0.00062 0.00076 0.00000 0.00000 84 10 N 1S -0.00007 0.00000 -0.00013 0.00000 0.00000 85 2S 0.00147 -0.00015 0.00230 0.00006 0.00009 86 2PX 0.00317 -0.00024 0.00006 -0.00002 -0.00004 87 2PY -0.00026 -0.00041 0.00326 0.00002 0.00005 88 2PZ 0.00009 0.00001 -0.00002 0.00121 0.00176 89 3S 0.00219 -0.00066 0.00195 0.00006 0.00009 90 3PX 0.00322 -0.00089 -0.00001 0.00002 -0.00006 91 3PY -0.00018 -0.00109 0.00060 0.00001 0.00001 92 3PZ 0.00018 -0.00003 -0.00002 0.00168 0.00216 93 4XX -0.00007 0.00000 0.00001 0.00000 0.00000 94 4YY 0.00010 -0.00002 -0.00013 0.00001 0.00001 95 4ZZ -0.00003 0.00001 -0.00003 0.00001 0.00001 96 4XY -0.00008 -0.00004 0.00007 0.00000 0.00000 97 4XZ 0.00002 0.00000 -0.00001 -0.00001 0.00002 98 4YZ 0.00000 0.00000 0.00002 -0.00006 -0.00002 99 11 H 1S -0.00005 0.00000 0.00006 0.00005 0.00003 100 2S -0.00053 0.00008 -0.00004 0.00016 0.00009 61 62 63 64 65 61 5 C 1S 2.05130 62 2S -0.01422 0.33320 63 2PX 0.00000 0.00000 0.42217 64 2PY 0.00000 0.00000 0.00000 0.35788 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38707 66 3S -0.02550 0.19181 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.04863 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05111 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14498 70 4XX -0.00142 -0.00030 0.00000 0.00000 0.00000 71 4YY -0.00144 -0.00007 0.00000 0.00000 0.00000 72 4ZZ -0.00084 -0.01291 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00016 0.00004 0.00064 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00002 0.00000 0.00002 0.00000 80 8 H 1S -0.00223 0.03648 0.03453 0.06483 0.00000 81 2S -0.00172 0.02081 0.02120 0.03703 0.00000 82 9 H 1S 0.00000 -0.00033 -0.00060 -0.00004 0.00000 83 2S 0.00028 -0.00462 -0.00737 -0.00122 0.00001 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00011 -0.00002 -0.00001 86 2PX 0.00000 -0.00010 -0.00038 -0.00001 0.00001 87 2PY 0.00000 -0.00003 -0.00013 -0.00001 0.00000 88 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00007 89 3S 0.00003 -0.00049 -0.00093 -0.00116 -0.00013 90 3PX 0.00012 -0.00219 -0.00341 -0.00063 0.00040 91 3PY 0.00003 -0.00063 -0.00175 -0.00025 -0.00002 92 3PZ 0.00000 -0.00006 -0.00015 0.00000 -0.00295 93 4XX 0.00000 0.00002 0.00008 0.00002 0.00000 94 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00002 0.00007 0.00001 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00011 0.00047 0.00002 -0.00015 66 67 68 69 70 66 3S 0.20075 67 3PX 0.00000 0.02722 68 3PY 0.00000 0.00000 0.03381 69 3PZ 0.00000 0.00000 0.00000 0.17006 70 4XX -0.00106 0.00000 0.00000 0.00000 0.00106 71 4YY 0.00087 0.00000 0.00000 0.00000 -0.00030 72 4ZZ -0.00704 0.00000 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00009 0.00005 0.00020 0.00000 0.00000 77 2S 0.00076 0.00026 0.00205 0.00000 0.00000 78 7 H 1S 0.00001 0.00002 -0.00001 0.00000 0.00000 79 2S 0.00031 0.00025 -0.00009 0.00000 0.00000 80 8 H 1S 0.04832 0.01042 0.03013 0.00000 -0.00076 81 2S 0.04258 0.00945 0.02351 0.00001 -0.00135 82 9 H 1S -0.00389 -0.00121 -0.00007 0.00002 0.00003 83 2S -0.01239 -0.00412 -0.00041 0.00004 -0.00012 84 10 N 1S -0.00004 -0.00001 -0.00003 0.00001 0.00000 85 2S 0.00062 -0.00008 0.00031 -0.00015 0.00000 86 2PX -0.00231 -0.00309 0.00123 0.00020 0.00002 87 2PY 0.00027 -0.00022 0.00008 0.00001 0.00001 88 2PZ -0.00003 -0.00004 0.00009 -0.00250 0.00000 89 3S 0.00331 -0.00154 0.00003 -0.00064 0.00012 90 3PX -0.00822 -0.00651 0.00389 0.00118 0.00034 91 3PY 0.00076 -0.00070 0.00000 -0.00002 0.00004 92 3PZ -0.00023 -0.00024 0.00029 -0.01461 0.00001 93 4XX 0.00011 0.00018 0.00005 0.00001 0.00000 94 4YY -0.00011 -0.00006 -0.00002 -0.00001 0.00000 95 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 96 4XY 0.00008 0.00009 0.00001 0.00000 0.00000 97 4XZ -0.00001 -0.00001 0.00000 0.00010 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 99 11 H 1S 0.00015 0.00032 0.00002 -0.00011 0.00000 100 2S 0.00067 0.00141 0.00021 -0.00100 0.00000 71 72 73 74 75 71 4YY 0.00219 72 4ZZ -0.00006 0.00121 73 4XY 0.00000 0.00000 0.00325 74 4XZ 0.00000 0.00000 0.00000 0.00141 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00231 -0.00070 0.00480 0.00000 0.00000 81 2S 0.00254 -0.00052 0.00097 0.00000 0.00000 82 9 H 1S 0.00001 0.00000 0.00013 0.00000 0.00000 83 2S 0.00049 0.00003 0.00045 0.00000 0.00000 84 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00009 0.00003 0.00016 -0.00001 0.00000 90 3PX -0.00002 0.00003 0.00025 0.00001 -0.00001 91 3PY 0.00003 0.00001 0.00009 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00001 -0.00013 0.00007 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 76 77 78 79 80 76 6 H 1S 0.21668 77 2S 0.10458 0.13154 78 7 H 1S -0.00001 -0.00050 0.21540 79 2S -0.00047 -0.00140 0.10584 0.13618 80 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.21668 81 2S -0.00001 -0.00022 0.00000 0.00002 0.10458 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 83 2S 0.00000 0.00002 0.00000 -0.00017 -0.00047 84 10 N 1S 0.00000 0.00000 0.00000 0.00016 0.00000 85 2S 0.00000 0.00004 -0.00009 -0.00248 0.00000 86 2PX 0.00000 0.00014 0.00000 0.00003 0.00000 87 2PY 0.00000 0.00010 -0.00032 -0.00643 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00002 0.00042 -0.00317 -0.01317 0.00002 90 3PX 0.00005 0.00143 0.00008 0.00010 0.00005 91 3PY 0.00006 0.00106 -0.00391 -0.01533 0.00006 92 3PZ 0.00000 0.00005 0.00006 0.00006 0.00000 93 4XX 0.00000 -0.00001 -0.00001 -0.00023 0.00000 94 4YY 0.00000 0.00000 0.00013 0.00079 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 96 4XY 0.00000 0.00000 -0.00001 -0.00006 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00070 0.00000 100 2S 0.00000 -0.00010 -0.00028 -0.00153 0.00000 81 82 83 84 85 81 2S 0.13154 82 9 H 1S -0.00050 0.21540 83 2S -0.00140 0.10584 0.13618 84 10 N 1S 0.00000 0.00000 0.00016 2.05908 85 2S 0.00004 -0.00009 -0.00248 -0.02593 0.39460 86 2PX 0.00014 0.00000 0.00003 0.00000 0.00000 87 2PY 0.00010 -0.00032 -0.00643 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00042 -0.00317 -0.01317 -0.03580 0.35354 90 3PX 0.00143 0.00008 0.00010 0.00000 0.00000 91 3PY 0.00106 -0.00391 -0.01533 0.00000 0.00000 92 3PZ 0.00005 0.00006 0.00006 0.00000 0.00000 93 4XX -0.00001 -0.00001 -0.00023 -0.00089 0.00117 94 4YY 0.00000 0.00013 0.00079 -0.00077 -0.00166 95 4ZZ 0.00000 0.00000 0.00004 -0.00054 -0.00810 96 4XY 0.00000 -0.00001 -0.00006 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 -0.00070 -0.00169 0.02597 100 2S -0.00010 -0.00028 -0.00153 0.00033 -0.00649 86 87 88 89 90 86 2PX 0.50733 87 2PY 0.00000 0.46118 88 2PZ 0.00000 0.00000 0.64205 89 3S 0.00000 0.00000 0.00000 0.55265 90 3PX 0.15083 0.00000 0.00000 0.00000 0.19060 91 3PY 0.00000 0.11555 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.24729 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00225 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00273 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.01040 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.05494 0.00000 0.03966 0.04344 0.03565 100 2S 0.01873 0.00000 0.01856 -0.01844 0.01486 91 92 93 94 95 91 3PY 0.10911 92 3PZ 0.00000 0.37003 93 4XX 0.00000 0.00000 0.00055 94 4YY 0.00000 0.00000 -0.00006 0.00123 95 4ZZ 0.00000 0.00000 -0.00003 -0.00016 0.00171 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.04179 0.00039 -0.00129 0.00278 100 2S 0.00000 0.03704 0.00052 -0.00222 0.00345 96 97 98 99 100 96 4XY 0.00098 97 4XZ 0.00000 0.00219 98 4YZ 0.00000 0.00000 0.00096 99 11 H 1S 0.00000 0.00513 0.00000 0.21014 100 2S 0.00000 0.00060 0.00000 0.07926 0.09250 Gross orbital populations: 1 1 1 O 1S 1.99223 2 2S 0.89916 3 2PX 0.98810 4 2PY 0.81579 5 2PZ 1.11809 6 3S 0.99549 7 3PX 0.59334 8 3PY 0.37717 9 3PZ 0.68213 10 4XX -0.00465 11 4YY 0.01324 12 4ZZ -0.01406 13 4XY 0.01262 14 4XZ 0.00425 15 4YZ 0.00432 16 2 C 1S 1.99169 17 2S 0.70589 18 2PX 0.75501 19 2PY 0.64283 20 2PZ 0.63297 21 3S 0.43538 22 3PX 0.14667 23 3PY 0.12927 24 3PZ 0.43563 25 4XX 0.00627 26 4YY 0.01150 27 4ZZ -0.02679 28 4XY 0.02404 29 4XZ 0.01107 30 4YZ 0.00663 31 3 C 1S 1.99164 32 2S 0.70353 33 2PX 0.75383 34 2PY 0.69353 35 2PZ 0.62381 36 3S 0.43888 37 3PX 0.16896 38 3PY 0.16044 39 3PZ 0.45292 40 4XX 0.00520 41 4YY 0.01239 42 4ZZ -0.02656 43 4XY 0.01742 44 4XZ 0.01081 45 4YZ 0.00487 46 4 C 1S 1.99164 47 2S 0.70353 48 2PX 0.75383 49 2PY 0.69353 50 2PZ 0.62381 51 3S 0.43888 52 3PX 0.16896 53 3PY 0.16044 54 3PZ 0.45292 55 4XX 0.00520 56 4YY 0.01239 57 4ZZ -0.02656 58 4XY 0.01742 59 4XZ 0.01081 60 4YZ 0.00487 61 5 C 1S 1.99169 62 2S 0.70589 63 2PX 0.75501 64 2PY 0.64283 65 2PZ 0.63297 66 3S 0.43538 67 3PX 0.14667 68 3PY 0.12927 69 3PZ 0.43563 70 4XX 0.00627 71 4YY 0.01150 72 4ZZ -0.02679 73 4XY 0.02404 74 4XZ 0.01107 75 4YZ 0.00663 76 6 H 1S 0.53243 77 2S 0.31819 78 7 H 1S 0.53044 79 2S 0.32346 80 8 H 1S 0.53243 81 2S 0.31819 82 9 H 1S 0.53044 83 2S 0.32346 84 10 N 1S 1.99170 85 2S 0.77637 86 2PX 0.81114 87 2PY 0.75830 88 2PZ 0.95359 89 3S 0.88360 90 3PX 0.43549 91 3PY 0.32594 92 3PZ 0.63396 93 4XX 0.00554 94 4YY 0.00250 95 4ZZ -0.01541 96 4XY 0.00963 97 4XZ 0.01137 98 4YZ 0.00576 99 11 H 1S 0.51134 100 2S 0.17346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125650 0.253236 -0.031327 -0.031327 0.253235 -0.041793 2 C 0.253236 4.738107 0.644836 -0.019297 -0.021252 0.382612 3 C -0.031327 0.644836 4.870065 -0.023478 -0.019297 -0.052650 4 C -0.031327 -0.019297 -0.023478 4.870064 0.644836 0.000158 5 C 0.253235 -0.021252 -0.019297 0.644836 4.738108 0.004233 6 H -0.041793 0.382612 -0.052650 0.000158 0.004233 0.557377 7 H 0.002488 -0.034885 0.367097 0.004215 0.000535 -0.002377 8 H -0.041793 0.004233 0.000158 -0.052650 0.382612 -0.000228 9 H 0.002488 0.000535 0.004215 0.367097 -0.034885 0.000016 10 N -0.013697 -0.042158 0.296593 0.296593 -0.042158 0.003375 11 H 0.000062 0.002112 -0.044557 -0.044557 0.002112 -0.000107 7 8 9 10 11 1 O 0.002488 -0.041793 0.002488 -0.013697 0.000062 2 C -0.034885 0.004233 0.000535 -0.042158 0.002112 3 C 0.367097 0.000158 0.004215 0.296593 -0.044557 4 C 0.004215 -0.052650 0.367097 0.296593 -0.044557 5 C 0.000535 0.382612 -0.034885 -0.042158 0.002112 6 H -0.002377 -0.000228 0.000016 0.003375 -0.000107 7 H 0.563249 0.000016 -0.000172 -0.043749 -0.002521 8 H 0.000016 0.557377 -0.002377 0.003375 -0.000107 9 H -0.000172 -0.002377 0.563249 -0.043749 -0.002521 10 N -0.043749 0.003375 -0.043749 6.861350 0.313716 11 H -0.002521 -0.000107 -0.002521 0.313716 0.461169 Mulliken atomic charges: 1 1 O -0.477221 2 C 0.091921 3 C -0.011654 4 C -0.011654 5 C 0.091921 6 H 0.149384 7 H 0.146104 8 H 0.149384 9 H 0.146104 10 N -0.589492 11 H 0.315202 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.477221 2 C 0.241306 3 C 0.134450 4 C 0.134451 5 C 0.241305 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.274290 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.702600 2 C 0.305196 3 C 0.169080 4 C 0.169081 5 C 0.305195 6 H 0.043981 7 H 0.033877 8 H 0.043981 9 H 0.033877 10 N -0.557883 11 H 0.156216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.702600 2 C 0.349177 3 C 0.202956 4 C 0.202958 5 C 0.349176 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.401667 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.3849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3631 Y= 0.0000 Z= 1.0437 Tot= 1.7167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1062 YY= -28.6676 ZZ= -37.3172 XY= 0.0000 XZ= 2.5849 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0759 YY= 4.3628 ZZ= -4.2869 XY= 0.0000 XZ= 2.5849 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0957 YYY= 0.0000 ZZZ= 0.8454 XYY= -2.3819 XXY= 0.0000 XXZ= 5.9827 XZZ= -1.1235 YZZ= 0.0000 YYZ= -0.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3281 YYYY= -242.8407 ZZZZ= -37.5514 XXXY= 0.0000 XXXZ= 13.7586 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4821 ZZZY= 0.0000 XXYY= -73.1366 XXZZ= -50.9288 YYZZ= -57.4300 XXYZ= 0.0000 YYXZ= 0.1150 ZZXY= 0.0000 N-N= 2.250681258689D+02 E-N=-1.115035194201D+03 KE= 2.826936439558D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17652 29.02538 2 (A)--O -14.34876 21.95887 3 (A)--O -10.23083 15.88242 4 (A)--O -10.23082 15.88087 5 (A)--O -10.21243 15.88105 6 (A)--O -10.21242 15.87998 7 (A)--O -1.06248 2.48829 8 (A)--O -0.92603 1.90180 9 (A)--O -0.77105 1.72686 10 (A)--O -0.70345 1.81978 11 (A)--O -0.64469 1.69542 12 (A)--O -0.54961 1.15734 13 (A)--O -0.51066 1.74394 14 (A)--O -0.49251 1.46806 15 (A)--O -0.46351 1.46184 16 (A)--O -0.43705 1.27662 17 (A)--O -0.41454 1.61962 18 (A)--O -0.37811 1.54999 19 (A)--O -0.35586 2.10086 20 (A)--O -0.32313 1.80785 21 (A)--O -0.27139 1.16905 22 (A)--O -0.16393 1.85094 23 (A)--V 0.01046 1.39696 24 (A)--V 0.07175 1.32529 25 (A)--V 0.09584 1.81984 26 (A)--V 0.12508 1.37487 27 (A)--V 0.13368 1.03698 28 (A)--V 0.15080 1.65285 29 (A)--V 0.16262 1.28059 30 (A)--V 0.17139 1.32361 31 (A)--V 0.23369 2.19884 32 (A)--V 0.30552 1.81656 33 (A)--V 0.32362 2.03358 34 (A)--V 0.43045 1.82115 35 (A)--V 0.45408 2.41564 36 (A)--V 0.47691 1.77145 37 (A)--V 0.51993 2.00026 38 (A)--V 0.53154 1.88322 39 (A)--V 0.57437 2.41005 40 (A)--V 0.58274 1.96861 41 (A)--V 0.60572 2.04805 42 (A)--V 0.62202 2.34994 43 (A)--V 0.63340 1.63910 44 (A)--V 0.65075 2.35108 45 (A)--V 0.66237 2.18091 46 (A)--V 0.69661 2.98753 47 (A)--V 0.80572 2.39934 48 (A)--V 0.83107 2.79249 49 (A)--V 0.84673 2.55511 50 (A)--V 0.85125 2.75447 51 (A)--V 0.88120 2.95174 52 (A)--V 0.90960 2.51750 53 (A)--V 0.93492 2.72201 54 (A)--V 0.96753 2.58787 55 (A)--V 1.02183 2.73632 56 (A)--V 1.04687 2.88872 57 (A)--V 1.05572 2.69864 58 (A)--V 1.08832 2.22537 59 (A)--V 1.12001 2.59965 60 (A)--V 1.12940 2.61640 61 (A)--V 1.26844 2.45845 62 (A)--V 1.33846 2.61709 63 (A)--V 1.36199 2.44430 64 (A)--V 1.43348 2.59956 65 (A)--V 1.50391 2.69787 66 (A)--V 1.51690 2.62991 67 (A)--V 1.52644 2.70990 68 (A)--V 1.53563 2.85316 69 (A)--V 1.71979 3.08195 70 (A)--V 1.73930 2.95463 71 (A)--V 1.78847 3.01671 72 (A)--V 1.83639 3.22944 73 (A)--V 1.84626 3.59522 74 (A)--V 1.93334 3.45898 75 (A)--V 1.94883 3.43361 76 (A)--V 1.98422 3.54685 77 (A)--V 2.13919 3.38692 78 (A)--V 2.16060 3.75497 79 (A)--V 2.17581 3.91857 80 (A)--V 2.17946 3.52434 81 (A)--V 2.25715 3.51933 82 (A)--V 2.27656 3.53218 83 (A)--V 2.38629 3.70502 84 (A)--V 2.45292 3.71328 85 (A)--V 2.51335 3.95201 86 (A)--V 2.59590 4.07466 87 (A)--V 2.62161 4.27917 88 (A)--V 2.65866 4.50240 89 (A)--V 2.67435 4.05301 90 (A)--V 2.73209 4.73161 91 (A)--V 2.73729 4.72851 92 (A)--V 2.79518 4.61420 93 (A)--V 3.10454 4.97966 94 (A)--V 3.29475 5.25854 95 (A)--V 3.87399 10.31962 96 (A)--V 4.12356 10.16457 97 (A)--V 4.14095 10.31109 98 (A)--V 4.27273 11.12346 99 (A)--V 4.34546 10.05961 100 (A)--V 4.45562 9.87738 Total kinetic energy from orbitals= 2.826936439558D+02 Exact polarizability: 59.925 0.000 51.488 1.008 0.000 21.203 Approx polarizability: 114.121 0.000 65.511 -0.264 0.000 31.319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000164 0.000005535 -0.000000460 2 6 -0.000002529 -0.000000522 -0.000018659 3 6 -0.000015207 0.000006399 0.000009457 4 6 0.000001926 0.000007010 -0.000018032 5 6 -0.000018327 -0.000001089 0.000005945 6 1 0.000000889 -0.000006651 0.000005561 7 1 0.000004394 -0.000007217 0.000003663 8 1 0.000005521 -0.000006486 -0.000001826 9 1 0.000005297 -0.000007172 0.000002164 10 7 0.000024708 -0.000004360 0.000015944 11 1 -0.000006507 0.000014552 -0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024708 RMS 0.000009488 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000006( 12) 0.000000( 23) 2 C -0.000003( 2) -0.000001( 13) -0.000019( 24) 3 C -0.000015( 3) 0.000006( 14) 0.000009( 25) 4 C 0.000002( 4) 0.000007( 15) -0.000018( 26) 5 C -0.000018( 5) -0.000001( 16) 0.000006( 27) 6 H 0.000001( 6) -0.000007( 17) 0.000006( 28) 7 H 0.000004( 7) -0.000007( 18) 0.000004( 29) 8 H 0.000006( 8) -0.000006( 19) -0.000002( 30) 9 H 0.000005( 9) -0.000007( 20) 0.000002( 31) 10 N 0.000025( 10) -0.000004( 21) 0.000016( 32) 11 H -0.000007( 11) 0.000015( 22) -0.000004( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000024708 RMS 0.000009488 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258689 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.334910247 A.U. after 10 cycles Convg = 0.3297D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17588 -14.35066 -10.23089 -10.23088 -10.21294 Alpha occ. eigenvalues -- -10.21294 -1.06178 -0.92762 -0.77121 -0.70408 Alpha occ. eigenvalues -- -0.64485 -0.55027 -0.51115 -0.49346 -0.46388 Alpha occ. eigenvalues -- -0.43711 -0.41408 -0.37854 -0.35544 -0.32381 Alpha occ. eigenvalues -- -0.27164 -0.16452 Alpha virt. eigenvalues -- 0.01023 0.06845 0.09528 0.12514 0.13316 Alpha virt. eigenvalues -- 0.14835 0.16329 0.17185 0.23351 0.30466 Alpha virt. eigenvalues -- 0.32305 0.43066 0.45378 0.47659 0.51990 Alpha virt. eigenvalues -- 0.53140 0.57502 0.58253 0.60598 0.62102 Alpha virt. eigenvalues -- 0.63319 0.64939 0.66225 0.69643 0.80268 Alpha virt. eigenvalues -- 0.83069 0.84697 0.85058 0.87764 0.90970 Alpha virt. eigenvalues -- 0.93335 0.96578 1.02179 1.04810 1.05781 Alpha virt. eigenvalues -- 1.08816 1.11935 1.13024 1.26818 1.33860 Alpha virt. eigenvalues -- 1.36085 1.43345 1.50329 1.51753 1.52658 Alpha virt. eigenvalues -- 1.53650 1.71889 1.73912 1.78880 1.83625 Alpha virt. eigenvalues -- 1.84579 1.93253 1.94858 1.98388 2.13871 Alpha virt. eigenvalues -- 2.16018 2.17551 2.17926 2.25685 2.27643 Alpha virt. eigenvalues -- 2.38559 2.45226 2.51257 2.59543 2.62104 Alpha virt. eigenvalues -- 2.65895 2.67429 2.73188 2.73717 2.79461 Alpha virt. eigenvalues -- 3.10476 3.29458 3.87281 4.12320 4.14098 Alpha virt. eigenvalues -- 4.27305 4.34533 4.45532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.115992 0.255028 -0.031460 -0.031460 0.255028 -0.041044 2 C 0.255028 4.731870 0.643806 -0.019335 -0.021389 0.383665 3 C -0.031460 0.643806 4.878024 -0.022775 -0.019335 -0.053053 4 C -0.031460 -0.019335 -0.022775 4.878023 0.643806 0.000140 5 C 0.255028 -0.021389 -0.019335 0.643806 4.731871 0.004255 6 H -0.041044 0.383665 -0.053053 0.000140 0.004255 0.549681 7 H 0.002502 -0.034295 0.366165 0.004205 0.000545 -0.002367 8 H -0.041043 0.004255 0.000140 -0.053053 0.383665 -0.000220 9 H 0.002502 0.000545 0.004205 0.366165 -0.034295 0.000016 10 N -0.013800 -0.041437 0.294232 0.294232 -0.041437 0.003358 11 H 0.000063 0.002083 -0.045674 -0.045674 0.002083 -0.000107 7 8 9 10 11 1 O 0.002502 -0.041043 0.002502 -0.013800 0.000063 2 C -0.034295 0.004255 0.000545 -0.041437 0.002083 3 C 0.366165 0.000140 0.004205 0.294232 -0.045674 4 C 0.004205 -0.053053 0.366165 0.294232 -0.045674 5 C 0.000545 0.383665 -0.034295 -0.041437 0.002083 6 H -0.002367 -0.000220 0.000016 0.003358 -0.000107 7 H 0.569849 0.000016 -0.000176 -0.044744 -0.002518 8 H 0.000016 0.549680 -0.002367 0.003358 -0.000107 9 H -0.000176 -0.002367 0.569849 -0.044744 -0.002518 10 N -0.044744 0.003358 -0.044744 6.870179 0.312145 11 H -0.002518 -0.000107 -0.002518 0.312145 0.471420 Mulliken atomic charges: 1 1 O -0.472307 2 C 0.095203 3 C -0.014274 4 C -0.014274 5 C 0.095202 6 H 0.155677 7 H 0.140817 8 H 0.155677 9 H 0.140817 10 N -0.591343 11 H 0.308804 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.472307 2 C 0.250880 3 C 0.126543 4 C 0.126544 5 C 0.250880 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.282539 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.699007 2 C 0.312627 3 C 0.161350 4 C 0.161352 5 C 0.312625 6 H 0.049153 7 H 0.029592 8 H 0.049153 9 H 0.029592 10 N -0.552066 11 H 0.145629 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.699007 2 C 0.361780 3 C 0.190942 4 C 0.190943 5 C 0.361779 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.406437 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0751 Y= 0.0000 Z= 1.0387 Tot= 1.4949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1852 YY= -28.6488 ZZ= -37.3262 XY= 0.0000 XZ= 2.5631 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1318 YY= 4.4046 ZZ= -4.2728 XY= 0.0000 XZ= 2.5631 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9736 YYY= 0.0000 ZZZ= 0.8355 XYY= -3.0191 XXY= 0.0000 XXZ= 5.9256 XZZ= -1.3018 YZZ= 0.0000 YYZ= -0.0665 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.1131 YYYY= -242.7740 ZZZZ= -37.5709 XXXY= 0.0000 XXXZ= 13.5853 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4419 ZZZY= 0.0000 XXYY= -73.0794 XXZZ= -51.0291 YYZZ= -57.4221 XXYZ= 0.0000 YYXZ= 0.1111 ZZXY= 0.0000 N-N= 2.250681258689D+02 E-N=-1.115017599269D+03 KE= 2.826932399392D+02 Exact polarizability: 59.991 0.000 51.466 1.068 0.000 21.222 Approx polarizability: 114.202 0.000 65.487 -0.150 0.000 31.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001498544 0.000000404 0.000054209 2 6 -0.000690465 0.000551821 -0.000013384 3 6 -0.000440035 -0.000428203 0.000206856 4 6 -0.000440261 0.000428603 0.000206858 5 6 -0.000690655 -0.000552259 -0.000013399 6 1 -0.000063839 0.000080692 0.000009935 7 1 -0.000061293 -0.000091127 -0.000080580 8 1 -0.000063874 -0.000080669 0.000009935 9 1 -0.000061331 0.000091114 -0.000080569 10 7 0.001387219 -0.000000346 -0.000958237 11 1 -0.000374009 -0.000000030 0.000658375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498544 RMS 0.000496249 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258689 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.336936985 A.U. after 10 cycles Convg = 0.3126D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17719 -14.34689 -10.23078 -10.23078 -10.21193 Alpha occ. eigenvalues -- -10.21192 -1.06321 -0.92447 -0.77092 -0.70285 Alpha occ. eigenvalues -- -0.64454 -0.54903 -0.51018 -0.49159 -0.46311 Alpha occ. eigenvalues -- -0.43705 -0.41503 -0.37764 -0.35633 -0.32241 Alpha occ. eigenvalues -- -0.27117 -0.16337 Alpha virt. eigenvalues -- 0.01068 0.07480 0.09644 0.12460 0.13372 Alpha virt. eigenvalues -- 0.15342 0.16234 0.17134 0.23388 0.30638 Alpha virt. eigenvalues -- 0.32418 0.43014 0.45437 0.47731 0.51993 Alpha virt. eigenvalues -- 0.53167 0.57368 0.58289 0.60549 0.62299 Alpha virt. eigenvalues -- 0.63358 0.65215 0.66251 0.69683 0.80875 Alpha virt. eigenvalues -- 0.83087 0.84706 0.85180 0.88468 0.90966 Alpha virt. eigenvalues -- 0.93646 0.96925 1.02184 1.04556 1.05371 Alpha virt. eigenvalues -- 1.08847 1.12068 1.12862 1.26867 1.33830 Alpha virt. eigenvalues -- 1.36312 1.43348 1.50451 1.51625 1.52629 Alpha virt. eigenvalues -- 1.53477 1.72067 1.73944 1.78814 1.83654 Alpha virt. eigenvalues -- 1.84672 1.93414 1.94907 1.98455 2.13965 Alpha virt. eigenvalues -- 2.16101 2.17610 2.17966 2.25742 2.27666 Alpha virt. eigenvalues -- 2.38696 2.45359 2.51411 2.59635 2.62218 Alpha virt. eigenvalues -- 2.65837 2.67441 2.73229 2.73740 2.79572 Alpha virt. eigenvalues -- 3.10432 3.29491 3.87513 4.12390 4.14090 Alpha virt. eigenvalues -- 4.27241 4.34558 4.45592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.135359 0.251414 -0.031186 -0.031186 0.251413 -0.042559 2 C 0.251414 4.744595 0.645670 -0.019272 -0.021098 0.381472 3 C -0.031186 0.645670 4.862336 -0.024159 -0.019272 -0.052226 4 C -0.031186 -0.019272 -0.024159 4.862335 0.645670 0.000177 5 C 0.251413 -0.021098 -0.019272 0.645670 4.744596 0.004209 6 H -0.042559 0.381472 -0.052226 0.000177 0.004209 0.565207 7 H 0.002474 -0.035459 0.367975 0.004225 0.000525 -0.002389 8 H -0.042559 0.004209 0.000177 -0.052226 0.381472 -0.000236 9 H 0.002474 0.000525 0.004225 0.367975 -0.035460 0.000016 10 N -0.013598 -0.042866 0.298941 0.298941 -0.042866 0.003394 11 H 0.000061 0.002139 -0.043477 -0.043477 0.002139 -0.000108 7 8 9 10 11 1 O 0.002474 -0.042559 0.002474 -0.013598 0.000061 2 C -0.035459 0.004209 0.000525 -0.042866 0.002139 3 C 0.367975 0.000177 0.004225 0.298941 -0.043477 4 C 0.004225 -0.052226 0.367975 0.298941 -0.043477 5 C 0.000525 0.381472 -0.035460 -0.042866 0.002139 6 H -0.002389 -0.000236 0.000016 0.003394 -0.000108 7 H 0.556738 0.000016 -0.000168 -0.042776 -0.002523 8 H 0.000016 0.565206 -0.002389 0.003394 -0.000108 9 H -0.000168 -0.002389 0.556738 -0.042776 -0.002523 10 N -0.042776 0.003394 -0.042776 6.852683 0.315103 11 H -0.002523 -0.000108 -0.002523 0.315103 0.451251 Mulliken atomic charges: 1 1 O -0.482106 2 C 0.088672 3 C -0.009002 4 C -0.009002 5 C 0.088671 6 H 0.143044 7 H 0.151363 8 H 0.143045 9 H 0.151363 10 N -0.587572 11 H 0.321524 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.482106 2 C 0.231717 3 C 0.142361 4 C 0.142361 5 C 0.231716 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.266049 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.706124 2 C 0.297744 3 C 0.176779 4 C 0.176781 5 C 0.297743 6 H 0.038814 7 H 0.038160 8 H 0.038814 9 H 0.038160 10 N -0.563397 11 H 0.166525 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.706124 2 C 0.336558 3 C 0.214940 4 C 0.214941 5 C 0.336557 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.396872 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.3366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6507 Y= 0.0000 Z= 1.0484 Tot= 1.9555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0297 YY= -28.6876 ZZ= -37.3088 XY= 0.0000 XZ= 2.6059 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0210 YY= 4.3211 ZZ= -4.3001 XY= 0.0000 XZ= 2.6059 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2131 YYY= 0.0000 ZZZ= 0.8547 XYY= -1.7441 XXY= 0.0000 XXZ= 6.0376 XZZ= -0.9459 YZZ= 0.0000 YYZ= -0.0842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.5669 YYYY= -242.9213 ZZZZ= -37.5332 XXXY= 0.0000 XXXZ= 13.9258 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5209 ZZZY= 0.0000 XXYY= -73.2017 XXZZ= -50.8319 YYZZ= -57.4393 XXYZ= 0.0000 YYXZ= 0.1187 ZZXY= 0.0000 N-N= 2.250681258689D+02 E-N=-1.115052331671D+03 KE= 2.826940200680D+02 Exact polarizability: 59.858 0.000 51.509 0.950 0.000 21.185 Approx polarizability: 114.041 0.000 65.545 -0.374 0.000 31.304 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001521420 0.000000406 -0.000042590 2 6 0.000646335 -0.000519400 0.000012625 3 6 0.000446058 0.000402111 -0.000192727 4 6 0.000445842 -0.000401716 -0.000192726 5 6 0.000646136 0.000518962 0.000012610 6 1 0.000057068 -0.000097931 -0.000023962 7 1 0.000083398 0.000083457 0.000065684 8 1 0.000057033 0.000097953 -0.000023962 9 1 0.000083360 -0.000083471 0.000065696 10 7 -0.001341769 -0.000000342 0.000924765 11 1 0.000397957 -0.000000031 -0.000605412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521420 RMS 0.000483987 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258719 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.335908551 A.U. after 9 cycles Convg = 0.5362D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17654 -14.34878 -10.23331 -10.22835 -10.21499 Alpha occ. eigenvalues -- -10.20988 -1.06250 -0.92605 -0.77113 -0.70341 Alpha occ. eigenvalues -- -0.64473 -0.54967 -0.51070 -0.49253 -0.46360 Alpha occ. eigenvalues -- -0.43697 -0.41456 -0.37803 -0.35586 -0.32315 Alpha occ. eigenvalues -- -0.27140 -0.16391 Alpha virt. eigenvalues -- 0.01038 0.07164 0.09588 0.12288 0.13569 Alpha virt. eigenvalues -- 0.15090 0.15998 0.17408 0.23376 0.30549 Alpha virt. eigenvalues -- 0.32361 0.43045 0.45412 0.47674 0.51979 Alpha virt. eigenvalues -- 0.53170 0.57437 0.58286 0.60548 0.62182 Alpha virt. eigenvalues -- 0.63358 0.65062 0.66272 0.69664 0.80567 Alpha virt. eigenvalues -- 0.83028 0.84637 0.85207 0.88126 0.90986 Alpha virt. eigenvalues -- 0.93492 0.96757 1.02180 1.04683 1.05565 Alpha virt. eigenvalues -- 1.08820 1.11992 1.12972 1.26842 1.33846 Alpha virt. eigenvalues -- 1.36199 1.43341 1.50390 1.51691 1.52647 Alpha virt. eigenvalues -- 1.53563 1.71977 1.73929 1.78845 1.83638 Alpha virt. eigenvalues -- 1.84623 1.93331 1.94885 1.98426 2.13917 Alpha virt. eigenvalues -- 2.16049 2.17590 2.17946 2.25712 2.27659 Alpha virt. eigenvalues -- 2.38628 2.45291 2.51334 2.59586 2.62162 Alpha virt. eigenvalues -- 2.65865 2.67436 2.73201 2.73737 2.79518 Alpha virt. eigenvalues -- 3.10454 3.29475 3.87397 4.12327 4.14121 Alpha virt. eigenvalues -- 4.27272 4.34542 4.45567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125645 0.250996 -0.031482 -0.031177 0.255443 -0.041261 2 C 0.250996 4.738456 0.647289 -0.019326 -0.021249 0.383031 3 C -0.031482 0.647289 4.868267 -0.023473 -0.019272 -0.050771 4 C -0.031177 -0.019326 -0.023473 4.872128 0.642354 0.000188 5 C 0.255443 -0.021249 -0.019272 0.642354 4.737967 0.004167 6 H -0.041261 0.383031 -0.050771 0.000188 0.004167 0.546012 7 H 0.002446 -0.033439 0.368212 0.004167 0.000550 -0.002343 8 H -0.042325 0.004298 0.000127 -0.054584 0.382052 -0.000228 9 H 0.002531 0.000519 0.004262 0.365804 -0.036379 0.000016 10 N -0.013697 -0.042207 0.294828 0.298303 -0.042114 0.003326 11 H 0.000062 0.002093 -0.044533 -0.044585 0.002131 -0.000106 7 8 9 10 11 1 O 0.002446 -0.042325 0.002531 -0.013697 0.000062 2 C -0.033439 0.004298 0.000519 -0.042207 0.002093 3 C 0.368212 0.000127 0.004262 0.294828 -0.044533 4 C 0.004167 -0.054584 0.365804 0.298303 -0.044585 5 C 0.000550 0.382052 -0.036379 -0.042114 0.002131 6 H -0.002343 -0.000228 0.000016 0.003326 -0.000106 7 H 0.551121 0.000016 -0.000172 -0.043218 -0.002503 8 H 0.000016 0.569026 -0.002413 0.003426 -0.000109 9 H -0.000172 -0.002413 0.575701 -0.044280 -0.002539 10 N -0.043218 0.003426 -0.044280 6.861383 0.313704 11 H -0.002503 -0.000109 -0.002539 0.313704 0.461175 Mulliken atomic charges: 1 1 O -0.477182 2 C 0.089538 3 C -0.013455 4 C -0.009800 5 C 0.094349 6 H 0.157969 7 H 0.155163 8 H 0.140715 9 H 0.136949 10 N -0.589455 11 H 0.315210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.477182 2 C 0.247507 3 C 0.141708 4 C 0.127149 5 C 0.235064 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.274246 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.702578 2 C 0.305112 3 C 0.166528 4 C 0.171686 5 C 0.305296 6 H 0.051050 7 H 0.041435 8 H 0.036871 9 H 0.026250 10 N -0.557884 11 H 0.156234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.702578 2 C 0.356162 3 C 0.207963 4 C 0.197935 5 C 0.342167 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.401650 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3631 Y= -0.2473 Z= 1.0436 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1063 YY= -28.6700 ZZ= -37.3173 XY= -0.0079 XZ= 2.5848 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0751 YY= 4.3612 ZZ= -4.2861 XY= -0.0079 XZ= 2.5848 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0961 YYY= -1.4770 ZZZ= 0.8454 XYY= -2.3821 XXY= -0.4955 XXZ= 5.9825 XZZ= -1.1234 YZZ= -0.1117 YYZ= -0.0754 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3291 YYYY= -242.8659 ZZZZ= -37.5516 XXXY= 0.0012 XXXZ= 13.7583 YYYX= -0.0624 YYYZ= -0.0016 ZZZX= 2.4821 ZZZY= 0.0005 XXYY= -73.1437 XXZZ= -50.9291 YYZZ= -57.4315 XXYZ= 0.0058 YYXZ= 0.1150 ZZXY= -0.0076 N-N= 2.250681258719D+02 E-N=-1.115034923910D+03 KE= 2.826936651560D+02 Exact polarizability: 59.925 -0.021 51.490 1.007 0.015 21.203 Approx polarizability: 114.131 -0.028 65.521 -0.264 0.045 31.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005454 0.002191590 0.000006023 2 6 0.000736956 -0.001198614 0.000013180 3 6 -0.000647221 -0.000775355 -0.000106648 4 6 0.000625096 -0.000749863 0.000121756 5 6 -0.000753288 -0.001227102 -0.000014516 6 1 0.000103259 0.000077324 0.000040739 7 1 -0.000107754 0.000118247 -0.000026822 8 1 -0.000105946 0.000110319 -0.000054910 9 1 0.000128774 0.000147954 0.000011747 10 7 0.000030979 0.001479375 -0.000006553 11 1 -0.000005402 -0.000173874 0.000016003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191590 RMS 0.000632109 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258658 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.335908552 A.U. after 9 cycles Convg = 0.5346D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17654 -14.34878 -10.23331 -10.22835 -10.21499 Alpha occ. eigenvalues -- -10.20988 -1.06250 -0.92605 -0.77113 -0.70341 Alpha occ. eigenvalues -- -0.64473 -0.54967 -0.51070 -0.49253 -0.46360 Alpha occ. eigenvalues -- -0.43697 -0.41456 -0.37803 -0.35586 -0.32315 Alpha occ. eigenvalues -- -0.27140 -0.16391 Alpha virt. eigenvalues -- 0.01038 0.07164 0.09588 0.12288 0.13569 Alpha virt. eigenvalues -- 0.15090 0.15998 0.17408 0.23376 0.30549 Alpha virt. eigenvalues -- 0.32361 0.43045 0.45412 0.47674 0.51979 Alpha virt. eigenvalues -- 0.53170 0.57437 0.58286 0.60548 0.62182 Alpha virt. eigenvalues -- 0.63358 0.65062 0.66272 0.69664 0.80567 Alpha virt. eigenvalues -- 0.83028 0.84637 0.85207 0.88126 0.90986 Alpha virt. eigenvalues -- 0.93492 0.96757 1.02180 1.04683 1.05565 Alpha virt. eigenvalues -- 1.08820 1.11992 1.12972 1.26842 1.33846 Alpha virt. eigenvalues -- 1.36199 1.43341 1.50390 1.51691 1.52647 Alpha virt. eigenvalues -- 1.53563 1.71977 1.73929 1.78845 1.83638 Alpha virt. eigenvalues -- 1.84623 1.93331 1.94885 1.98426 2.13917 Alpha virt. eigenvalues -- 2.16049 2.17590 2.17946 2.25712 2.27659 Alpha virt. eigenvalues -- 2.38628 2.45291 2.51334 2.59586 2.62162 Alpha virt. eigenvalues -- 2.65865 2.67436 2.73201 2.73737 2.79518 Alpha virt. eigenvalues -- 3.10454 3.29475 3.87397 4.12327 4.14121 Alpha virt. eigenvalues -- 4.27272 4.34542 4.45567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125645 0.255444 -0.031177 -0.031482 0.250996 -0.042325 2 C 0.255444 4.737966 0.642354 -0.019272 -0.021249 0.382052 3 C -0.031177 0.642354 4.872129 -0.023473 -0.019326 -0.054584 4 C -0.031482 -0.019272 -0.023473 4.868266 0.647289 0.000127 5 C 0.250996 -0.021249 -0.019326 0.647289 4.738457 0.004298 6 H -0.042325 0.382052 -0.054584 0.000127 0.004298 0.569026 7 H 0.002531 -0.036379 0.365804 0.004262 0.000519 -0.002413 8 H -0.041261 0.004167 0.000188 -0.050771 0.383031 -0.000228 9 H 0.002446 0.000550 0.004167 0.368212 -0.033439 0.000016 10 N -0.013697 -0.042113 0.298303 0.294829 -0.042208 0.003426 11 H 0.000062 0.002131 -0.044584 -0.044533 0.002093 -0.000109 7 8 9 10 11 1 O 0.002531 -0.041261 0.002446 -0.013697 0.000062 2 C -0.036379 0.004167 0.000550 -0.042113 0.002131 3 C 0.365804 0.000188 0.004167 0.298303 -0.044584 4 C 0.004262 -0.050771 0.368212 0.294829 -0.044533 5 C 0.000519 0.383031 -0.033439 -0.042208 0.002093 6 H -0.002413 -0.000228 0.000016 0.003426 -0.000109 7 H 0.575701 0.000016 -0.000172 -0.044279 -0.002539 8 H 0.000016 0.546012 -0.002343 0.003326 -0.000106 9 H -0.000172 -0.002343 0.551121 -0.043218 -0.002503 10 N -0.044279 0.003326 -0.043218 6.861383 0.313704 11 H -0.002539 -0.000106 -0.002503 0.313704 0.461175 Mulliken atomic charges: 1 1 O -0.477182 2 C 0.094350 3 C -0.009800 4 C -0.013454 5 C 0.089538 6 H 0.140715 7 H 0.136949 8 H 0.157969 9 H 0.155163 10 N -0.589455 11 H 0.315210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.477182 2 C 0.235064 3 C 0.127148 4 C 0.141709 5 C 0.247506 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.274246 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.702578 2 C 0.305297 3 C 0.171684 4 C 0.166530 5 C 0.305111 6 H 0.036871 7 H 0.026250 8 H 0.051050 9 H 0.041435 10 N -0.557884 11 H 0.156234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.702578 2 C 0.342169 3 C 0.197934 4 C 0.207965 5 C 0.356161 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.401650 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.3869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3631 Y= 0.2473 Z= 1.0436 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1063 YY= -28.6700 ZZ= -37.3173 XY= 0.0079 XZ= 2.5848 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0751 YY= 4.3612 ZZ= -4.2861 XY= 0.0079 XZ= 2.5848 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0961 YYY= 1.4770 ZZZ= 0.8454 XYY= -2.3821 XXY= 0.4955 XXZ= 5.9825 XZZ= -1.1234 YZZ= 0.1117 YYZ= -0.0754 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3291 YYYY= -242.8659 ZZZZ= -37.5516 XXXY= -0.0012 XXXZ= 13.7583 YYYX= 0.0624 YYYZ= 0.0016 ZZZX= 2.4821 ZZZY= -0.0005 XXYY= -73.1437 XXZZ= -50.9291 YYZZ= -57.4315 XXYZ= -0.0058 YYXZ= 0.1150 ZZXY= 0.0076 N-N= 2.250681258658D+02 E-N=-1.115034923888D+03 KE= 2.826936651542D+02 Exact polarizability: 59.925 0.021 51.490 1.007 -0.015 21.203 Approx polarizability: 114.131 0.028 65.521 -0.264 -0.045 31.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005451 -0.002190780 0.000006024 2 6 -0.000753095 0.001226666 -0.000014500 3 6 0.000625316 0.000750259 0.000121756 4 6 -0.000647442 0.000775754 -0.000106646 5 6 0.000736761 0.001198175 0.000013164 6 1 -0.000105911 -0.000110297 -0.000054910 7 1 0.000128811 -0.000147967 0.000011735 8 1 0.000103223 -0.000077300 0.000040739 9 1 -0.000107792 -0.000118261 -0.000026811 10 7 0.000030983 -0.001480063 -0.000006555 11 1 -0.000005403 0.000173813 0.000016004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190780 RMS 0.000632050 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258689 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.335078544 A.U. after 9 cycles Convg = 0.7933D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17657 -14.34897 -10.23090 -10.23089 -10.21252 Alpha occ. eigenvalues -- -10.21252 -1.06254 -0.92626 -0.77113 -0.70362 Alpha occ. eigenvalues -- -0.64476 -0.54983 -0.51074 -0.49259 -0.46367 Alpha occ. eigenvalues -- -0.43713 -0.41466 -0.37819 -0.35577 -0.32316 Alpha occ. eigenvalues -- -0.27150 -0.16390 Alpha virt. eigenvalues -- 0.01032 0.07063 0.09567 0.12497 0.13364 Alpha virt. eigenvalues -- 0.14978 0.16254 0.17135 0.23360 0.30558 Alpha virt. eigenvalues -- 0.32359 0.43034 0.45400 0.47681 0.51983 Alpha virt. eigenvalues -- 0.53147 0.57417 0.58249 0.60573 0.62262 Alpha virt. eigenvalues -- 0.63354 0.64994 0.66220 0.69663 0.80632 Alpha virt. eigenvalues -- 0.83101 0.84668 0.85118 0.88001 0.90939 Alpha virt. eigenvalues -- 0.93492 0.96795 1.02178 1.04581 1.05647 Alpha virt. eigenvalues -- 1.08825 1.11997 1.12941 1.26843 1.33835 Alpha virt. eigenvalues -- 1.36199 1.43341 1.50390 1.51679 1.52637 Alpha virt. eigenvalues -- 1.53550 1.71974 1.73918 1.78842 1.83627 Alpha virt. eigenvalues -- 1.84620 1.93312 1.94875 1.98403 2.13917 Alpha virt. eigenvalues -- 2.16054 2.17572 2.17944 2.25705 2.27647 Alpha virt. eigenvalues -- 2.38627 2.45286 2.51333 2.59584 2.62156 Alpha virt. eigenvalues -- 2.65861 2.67430 2.73199 2.73720 2.79513 Alpha virt. eigenvalues -- 3.10448 3.29467 3.87393 4.12347 4.14087 Alpha virt. eigenvalues -- 4.27265 4.34538 4.45555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.125113 0.253393 -0.031415 -0.031415 0.253393 -0.041728 2 C 0.253393 4.738948 0.644404 -0.019395 -0.021242 0.382532 3 C -0.031415 0.644404 4.871309 -0.023133 -0.019395 -0.052576 4 C -0.031415 -0.019395 -0.023133 4.871308 0.644404 0.000163 5 C 0.253393 -0.021242 -0.019395 0.644404 4.738949 0.004218 6 H -0.041728 0.382532 -0.052576 0.000163 0.004218 0.557217 7 H 0.002485 -0.034932 0.366977 0.004208 0.000539 -0.002353 8 H -0.041728 0.004218 0.000163 -0.052576 0.382532 -0.000228 9 H 0.002485 0.000539 0.004208 0.366977 -0.034932 0.000016 10 N -0.013554 -0.042407 0.297202 0.297202 -0.042407 0.003362 11 H 0.000073 0.002115 -0.045124 -0.045124 0.002115 -0.000107 7 8 9 10 11 1 O 0.002485 -0.041728 0.002485 -0.013554 0.000073 2 C -0.034932 0.004218 0.000539 -0.042407 0.002115 3 C 0.366977 0.000163 0.004208 0.297202 -0.045124 4 C 0.004208 -0.052576 0.366977 0.297202 -0.045124 5 C 0.000539 0.382532 -0.034932 -0.042407 0.002115 6 H -0.002353 -0.000228 0.000016 0.003362 -0.000107 7 H 0.562892 0.000016 -0.000172 -0.043637 -0.002500 8 H 0.000016 0.557216 -0.002353 0.003362 -0.000107 9 H -0.000172 -0.002353 0.562892 -0.043637 -0.002500 10 N -0.043637 0.003362 -0.043637 6.855985 0.313219 11 H -0.002500 -0.000107 -0.002500 0.313219 0.466492 Mulliken atomic charges: 1 1 O -0.477102 2 C 0.091828 3 C -0.012620 4 C -0.012619 5 C 0.091827 6 H 0.149485 7 H 0.146479 8 H 0.149485 9 H 0.146479 10 N -0.584690 11 H 0.311450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.477102 2 C 0.241313 3 C 0.133859 4 C 0.133859 5 C 0.241312 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.273240 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.702266 2 C 0.304716 3 C 0.169054 4 C 0.169056 5 C 0.304715 6 H 0.044067 7 H 0.034058 8 H 0.044068 9 H 0.034058 10 N -0.553171 11 H 0.151645 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.702266 2 C 0.348784 3 C 0.203112 4 C 0.203114 5 C 0.348783 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.401527 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.4016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3582 Y= 0.0000 Z= 0.9418 Tot= 1.6528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1290 YY= -28.6633 ZZ= -37.3212 XY= 0.0000 XZ= 2.5646 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0912 YY= 4.3746 ZZ= -4.2834 XY= 0.0000 XZ= 2.5646 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0145 YYY= 0.0000 ZZZ= 0.7171 XYY= -2.3772 XXY= 0.0000 XXZ= 5.8163 XZZ= -1.1319 YZZ= 0.0000 YYZ= -0.2298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.5805 YYYY= -242.8049 ZZZZ= -37.5626 XXXY= 0.0000 XXXZ= 13.6222 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4492 ZZZY= 0.0000 XXYY= -73.1329 XXZZ= -50.9628 YYZZ= -57.4318 XXYZ= 0.0000 YYXZ= 0.1078 ZZXY= 0.0000 N-N= 2.250681258689D+02 E-N=-1.115030161667D+03 KE= 2.826940481803D+02 Exact polarizability: 59.982 0.000 51.500 1.026 0.000 21.216 Approx polarizability: 114.241 0.000 65.541 -0.252 0.000 31.341 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021995 0.000000405 0.000287410 2 6 -0.000039404 0.000036966 0.000150315 3 6 0.000148718 0.000047669 0.000254699 4 6 0.000148498 -0.000047272 0.000254698 5 6 -0.000039598 -0.000037404 0.000150301 6 1 0.000001196 -0.000011123 -0.000289422 7 1 0.000011570 -0.000010754 -0.000260220 8 1 0.000001161 0.000011146 -0.000289422 9 1 0.000011532 0.000010741 -0.000260208 10 7 -0.000355325 -0.000000344 0.000308018 11 1 0.000133648 -0.000000030 -0.000306169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355325 RMS 0.000169582 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0681258689 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 225.0681258689 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -285.336630417 A.U. after 9 cycles Convg = 0.7705D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 100 NOA= 22 NOB= 22 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 44.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17648 -14.34856 -10.23076 -10.23075 -10.21234 Alpha occ. eigenvalues -- -10.21234 -1.06243 -0.92581 -0.77098 -0.70330 Alpha occ. eigenvalues -- -0.64462 -0.54940 -0.51059 -0.49243 -0.46336 Alpha occ. eigenvalues -- -0.43698 -0.41441 -0.37803 -0.35596 -0.32311 Alpha occ. eigenvalues -- -0.27129 -0.16397 Alpha virt. eigenvalues -- 0.01058 0.07283 0.09601 0.12519 0.13372 Alpha virt. eigenvalues -- 0.15184 0.16270 0.17143 0.23378 0.30547 Alpha virt. eigenvalues -- 0.32365 0.43055 0.45416 0.47701 0.51986 Alpha virt. eigenvalues -- 0.53173 0.57460 0.58286 0.60571 0.62141 Alpha virt. eigenvalues -- 0.63338 0.65159 0.66248 0.69664 0.80512 Alpha virt. eigenvalues -- 0.83112 0.84679 0.85133 0.88239 0.90982 Alpha virt. eigenvalues -- 0.93493 0.96712 1.02189 1.04792 1.05497 Alpha virt. eigenvalues -- 1.08840 1.12006 1.12940 1.26844 1.33857 Alpha virt. eigenvalues -- 1.36200 1.43354 1.50392 1.51700 1.52649 Alpha virt. eigenvalues -- 1.53578 1.71984 1.73942 1.78851 1.83651 Alpha virt. eigenvalues -- 1.84632 1.93356 1.94892 1.98441 2.13921 Alpha virt. eigenvalues -- 2.16066 2.17590 2.17948 2.25724 2.27664 Alpha virt. eigenvalues -- 2.38630 2.45298 2.51337 2.59596 2.62166 Alpha virt. eigenvalues -- 2.65872 2.67441 2.73219 2.73737 2.79522 Alpha virt. eigenvalues -- 3.10461 3.29482 3.87404 4.12364 4.14102 Alpha virt. eigenvalues -- 4.27281 4.34554 4.45569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.126259 0.253027 -0.031232 -0.031232 0.253026 -0.041859 2 C 0.253027 4.737364 0.645222 -0.019221 -0.021236 0.382692 3 C -0.031232 0.645222 4.868928 -0.023790 -0.019221 -0.052727 4 C -0.031232 -0.019221 -0.023790 4.868927 0.645222 0.000152 5 C 0.253026 -0.021236 -0.019221 0.645222 4.737365 0.004248 6 H -0.041859 0.382692 -0.052727 0.000152 0.004248 0.557536 7 H 0.002492 -0.034841 0.367218 0.004223 0.000531 -0.002402 8 H -0.041858 0.004248 0.000152 -0.052727 0.382692 -0.000228 9 H 0.002492 0.000531 0.004223 0.367218 -0.034841 0.000016 10 N -0.013839 -0.041896 0.295917 0.295917 -0.041896 0.003390 11 H 0.000051 0.002108 -0.043994 -0.043994 0.002108 -0.000108 7 8 9 10 11 1 O 0.002492 -0.041858 0.002492 -0.013839 0.000051 2 C -0.034841 0.004248 0.000531 -0.041896 0.002108 3 C 0.367218 0.000152 0.004223 0.295917 -0.043994 4 C 0.004223 -0.052727 0.367218 0.295917 -0.043994 5 C 0.000531 0.382692 -0.034841 -0.041896 0.002108 6 H -0.002402 -0.000228 0.000016 0.003390 -0.000108 7 H 0.563603 0.000016 -0.000172 -0.043862 -0.002542 8 H 0.000016 0.557536 -0.002402 0.003390 -0.000108 9 H -0.000172 -0.002402 0.563603 -0.043862 -0.002542 10 N -0.043862 0.003390 -0.043862 6.866841 0.314168 11 H -0.002542 -0.000108 -0.002542 0.314168 0.455919 Mulliken atomic charges: 1 1 O -0.477328 2 C 0.092002 3 C -0.010697 4 C -0.010697 5 C 0.092002 6 H 0.149290 7 H 0.145736 8 H 0.149290 9 H 0.145736 10 N -0.594269 11 H 0.318935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.477328 2 C 0.241292 3 C 0.135039 4 C 0.135039 5 C 0.241291 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.275333 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.702945 2 C 0.305656 3 C 0.169077 4 C 0.169079 5 C 0.305655 6 H 0.043930 7 H 0.033718 8 H 0.043930 9 H 0.033718 10 N -0.562591 11 H 0.160773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.702945 2 C 0.349586 3 C 0.202795 4 C 0.202796 5 C 0.349585 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 N -0.401818 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.3685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3679 Y= 0.0000 Z= 1.1455 Tot= 1.7841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0837 YY= -28.6717 ZZ= -37.3136 XY= 0.0000 XZ= 2.6050 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0607 YY= 4.3513 ZZ= -4.2906 XY= 0.0000 XZ= 2.6050 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1758 YYY= 0.0000 ZZZ= 0.9736 XYY= -2.3866 XXY= 0.0000 XXZ= 6.1486 XZZ= -1.1153 YZZ= 0.0000 YYZ= 0.0791 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.0794 YYYY= -242.8753 ZZZZ= -37.5412 XXXY= 0.0000 XXXZ= 13.8936 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5147 ZZZY= 0.0000 XXYY= -73.1402 XXZZ= -50.8958 YYZZ= -57.4289 XXYZ= 0.0000 YYXZ= 0.1220 ZZXY= 0.0000 N-N= 2.250681258689D+02 E-N=-1.115040102392D+03 KE= 2.826932061898D+02 Exact polarizability: 59.864 0.000 51.470 0.989 0.000 21.189 Approx polarizability: 114.004 0.000 65.482 -0.275 0.000 31.297 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022640 0.000000405 -0.000276686 2 6 0.000012391 -0.000007138 -0.000151282 3 6 -0.000161855 -0.000079665 -0.000239970 4 6 -0.000162076 0.000080063 -0.000239966 5 6 0.000012197 0.000006700 -0.000151300 6 1 0.000005546 0.000001098 0.000276002 7 1 0.000000389 0.000007705 0.000245370 8 1 0.000005511 -0.000001075 0.000276003 9 1 0.000000352 -0.000007718 0.000245381 10 7 0.000410141 -0.000000344 -0.000328701 11 1 -0.000145235 -0.000000031 0.000345150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410141 RMS 0.000173474 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.0361212660D-04 Isotropic polarizability= 44.20 Bohr**3. 1 2 3 1 0.599232D+02 2 -0.533023D-05 0.514865D+02 3 0.100777D+01 0.110211D-05 0.212027D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1486980308D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 28 D= 1.5315361029D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4293866347D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.351927D+02 K= 2 block: 1 2 1 0.483592D-04 2 -0.113712D+02 0.381359D-04 K= 3 block: 1 2 3 1 0.310822D+02 2 -0.179498D-04 0.781884D+01 3 0.979125D+01 0.313962D-05 0.710110D+01 Full mass-weighted force constant matrix: Low frequencies --- -4.1545 -0.0009 -0.0006 0.0009 14.3769 20.6518 Low frequencies --- 106.4591 443.3477 510.2064 Diagonal vibrational polarizability: 29.3068527 4.5482787 26.7417526 Diagonal vibrational hyperpolarizability: 59.1347930 0.0001328 -31.4207499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 106.4590 443.3472 510.2064 Red. masses -- 2.7594 3.6508 3.4311 Frc consts -- 0.0184 0.4228 0.5262 IR Inten -- 13.5125 2.1101 54.6433 Raman Activ -- 0.5463 0.1790 1.8085 Depolar (P) -- 0.6393 0.7500 0.7419 Depolar (U) -- 0.7799 0.8571 0.8518 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.22 0.00 -0.01 0.00 -0.15 0.00 -0.09 2 6 0.00 0.00 -0.11 0.00 0.00 0.24 -0.02 0.12 0.12 3 6 0.00 -0.01 -0.11 -0.01 0.00 -0.25 0.00 0.11 -0.12 4 6 0.00 0.01 -0.11 0.01 0.00 0.25 0.00 -0.11 -0.12 5 6 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.02 -0.12 0.12 6 1 -0.01 0.00 -0.40 0.00 0.00 0.48 0.09 0.04 0.27 7 1 -0.02 -0.02 -0.40 -0.01 0.00 -0.37 -0.15 0.03 -0.04 8 1 -0.01 0.00 -0.40 0.00 0.00 -0.48 0.09 -0.04 0.27 9 1 -0.02 0.02 -0.40 0.01 0.00 0.37 -0.15 -0.03 -0.04 10 7 0.02 0.00 0.19 0.00 0.02 0.00 0.23 0.00 0.03 11 1 -0.18 0.00 0.44 0.00 -0.18 0.00 -0.31 0.00 0.70 4 5 6 A A A Frequencies -- 540.9821 681.8473 689.3806 Red. masses -- 4.8449 5.5267 1.5877 Frc consts -- 0.8354 1.5139 0.4446 IR Inten -- 12.6674 0.3742 192.1165 Raman Activ -- 3.9127 4.8185 4.8145 Depolar (P) -- 0.7342 0.7500 0.7498 Depolar (U) -- 0.8467 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 8 0.22 0.00 -0.15 0.00 0.14 0.00 0.07 0.00 0.07 2 6 0.00 -0.13 0.18 0.22 0.19 0.04 -0.02 -0.03 -0.09 3 6 -0.03 -0.14 -0.18 0.23 -0.20 0.01 -0.03 -0.04 0.02 4 6 -0.03 0.14 -0.18 -0.23 -0.20 -0.01 -0.03 0.04 0.02 5 6 0.00 0.13 0.18 -0.22 0.19 -0.04 -0.02 0.03 -0.09 6 1 -0.17 -0.01 0.27 0.14 0.26 -0.20 -0.09 0.02 0.26 7 1 0.12 -0.06 -0.18 0.08 -0.29 -0.26 -0.01 -0.02 0.39 8 1 -0.17 0.01 0.27 -0.14 0.26 0.20 -0.09 -0.02 0.26 9 1 0.12 0.06 -0.18 -0.08 -0.29 0.26 -0.01 0.02 0.39 10 7 -0.17 0.00 0.12 0.00 -0.15 0.00 0.06 0.00 -0.10 11 1 -0.44 0.00 0.44 0.00 0.16 0.00 -0.45 0.00 0.54 7 8 9 A A A Frequencies -- 749.6720 776.6388 883.7369 Red. masses -- 1.3043 1.7680 1.1774 Frc consts -- 0.4319 0.6283 0.5418 IR Inten -- 1.3905 122.9733 6.4622 Raman Activ -- 11.8683 1.6288 0.3661 Depolar (P) -- 0.7500 0.4259 0.3634 Depolar (U) -- 0.8571 0.5974 0.5331 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.00 0.07 0.00 -0.04 -0.02 0.00 0.01 2 6 -0.03 -0.02 0.08 -0.03 0.00 0.06 0.00 -0.02 0.06 3 6 -0.03 0.02 0.07 -0.04 -0.02 0.10 0.01 0.00 -0.06 4 6 0.03 0.02 -0.07 -0.04 0.02 0.10 0.01 0.00 -0.06 5 6 0.03 -0.02 -0.08 -0.03 0.00 0.06 0.00 0.02 0.06 6 1 -0.01 -0.03 -0.48 -0.09 0.05 -0.46 0.02 -0.03 -0.50 7 1 -0.05 0.01 -0.50 -0.11 -0.06 -0.39 0.07 0.04 0.49 8 1 0.01 -0.03 0.48 -0.09 -0.05 -0.46 0.02 0.03 -0.50 9 1 0.05 0.01 0.50 -0.11 0.06 -0.39 0.07 -0.04 0.49 10 7 0.00 0.02 0.00 0.07 0.00 -0.13 -0.01 0.00 -0.02 11 1 0.00 0.09 0.00 -0.25 0.00 0.30 -0.04 0.00 0.02 10 11 12 A A A Frequencies -- 884.8959 929.3814 989.4086 Red. masses -- 1.2573 6.2735 2.0772 Frc consts -- 0.5801 3.1926 1.1980 IR Inten -- 0.0444 6.1720 5.0350 Raman Activ -- 0.9486 18.1066 5.3191 Depolar (P) -- 0.7500 0.0901 0.3121 Depolar (U) -- 0.8571 0.1653 0.4757 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.00 0.37 0.00 0.02 -0.05 0.00 0.00 2 6 0.00 0.02 -0.07 -0.01 0.25 -0.01 0.08 -0.01 -0.01 3 6 -0.01 -0.01 0.07 -0.13 0.23 -0.04 0.04 0.12 0.04 4 6 0.01 -0.01 -0.07 -0.13 -0.23 -0.04 0.04 -0.12 0.04 5 6 0.00 0.02 0.07 -0.01 -0.25 -0.01 0.08 0.01 -0.01 6 1 0.01 0.00 0.50 -0.03 0.29 -0.05 0.26 -0.13 0.00 7 1 -0.06 -0.03 -0.48 -0.33 0.14 0.20 0.28 0.26 -0.14 8 1 -0.01 0.00 -0.50 -0.03 -0.29 -0.05 0.26 0.13 0.00 9 1 0.06 -0.03 0.48 -0.33 -0.14 0.20 0.28 -0.26 -0.14 10 7 0.00 0.02 0.00 -0.13 0.00 0.05 -0.19 0.00 -0.06 11 1 0.00 0.06 0.00 0.09 0.00 -0.24 -0.54 0.00 0.37 13 14 15 A A A Frequencies -- 1038.8455 1067.4516 1091.7551 Red. masses -- 2.7688 4.9417 3.4262 Frc consts -- 1.7605 3.3176 2.4061 IR Inten -- 67.6056 5.1114 7.0302 Raman Activ -- 0.2649 2.2779 2.6456 Depolar (P) -- 0.7500 0.2792 0.7500 Depolar (U) -- 0.8571 0.4365 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.21 0.00 -0.10 0.00 0.00 0.00 0.18 0.00 2 6 -0.05 -0.15 0.00 0.11 0.29 0.00 0.08 -0.12 -0.01 3 6 0.06 -0.09 0.01 0.07 -0.24 0.01 0.05 0.17 0.03 4 6 -0.06 -0.09 -0.01 0.07 0.24 0.01 -0.05 0.17 -0.03 5 6 0.05 -0.15 0.00 0.11 -0.29 0.00 -0.08 -0.12 0.01 6 1 -0.42 0.10 0.05 0.05 0.35 -0.05 0.17 -0.16 0.07 7 1 0.42 0.10 -0.09 -0.11 -0.35 0.06 0.14 0.22 -0.19 8 1 0.42 0.10 -0.05 0.05 -0.35 -0.05 -0.17 -0.16 -0.07 9 1 -0.42 0.10 0.09 -0.11 0.35 0.06 -0.14 0.22 0.19 10 7 0.00 0.14 0.00 -0.16 0.00 -0.03 0.00 -0.24 0.00 11 1 0.00 0.28 0.00 -0.32 0.00 0.16 0.00 -0.69 0.00 16 17 18 A A A Frequencies -- 1251.6690 1288.4271 1364.6605 Red. masses -- 1.0926 1.2884 1.2294 Frc consts -- 1.0085 1.2601 1.3489 IR Inten -- 0.6553 43.6588 1.9779 Raman Activ -- 25.7553 3.2161 2.4693 Depolar (P) -- 0.6918 0.7500 0.7500 Depolar (U) -- 0.8178 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.05 0.00 2 6 0.04 -0.03 0.00 0.02 -0.07 0.00 -0.05 0.04 0.00 3 6 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.00 4 6 -0.03 0.01 0.00 0.00 0.00 0.01 0.04 -0.06 0.00 5 6 0.04 0.03 0.00 -0.02 -0.07 0.00 0.05 0.04 0.00 6 1 0.41 -0.29 -0.01 0.23 -0.21 0.01 0.50 -0.35 0.00 7 1 -0.43 -0.23 0.04 -0.50 -0.29 0.03 0.31 0.14 -0.01 8 1 0.41 0.29 -0.01 -0.23 -0.21 -0.01 -0.50 -0.35 0.00 9 1 -0.43 0.23 0.04 0.50 -0.29 -0.03 -0.31 0.14 0.01 10 7 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.01 0.00 11 1 -0.03 0.00 0.01 0.00 0.35 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 1453.0110 1461.6992 1733.5440 Red. masses -- 1.4765 1.4645 5.8265 Frc consts -- 1.8366 1.8436 10.3165 IR Inten -- 4.7691 68.0860 71.7709 Raman Activ -- 0.0112 8.2954 0.6132 Depolar (P) -- 0.6468 0.7500 0.7500 Depolar (U) -- 0.7855 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 2 6 -0.07 0.07 0.00 -0.04 0.00 0.00 0.32 -0.05 0.00 3 6 -0.06 -0.07 0.00 0.02 0.05 -0.03 -0.34 -0.05 0.00 4 6 -0.06 0.07 0.00 -0.02 0.05 0.03 0.34 -0.05 0.00 5 6 -0.07 -0.07 0.00 0.04 0.00 0.00 -0.32 -0.05 0.00 6 1 0.43 -0.28 0.00 -0.07 0.02 0.04 -0.06 0.27 0.00 7 1 0.41 0.20 -0.03 0.09 0.10 0.00 0.14 0.28 -0.01 8 1 0.43 0.28 0.00 0.07 0.02 -0.04 0.06 0.27 0.00 9 1 0.41 -0.20 -0.03 -0.09 0.10 0.00 -0.14 0.28 0.01 10 7 0.05 0.00 0.01 0.00 -0.16 0.00 0.00 0.02 0.00 11 1 0.09 0.00 -0.03 0.00 0.95 0.00 0.00 0.46 0.00 22 23 24 A A A Frequencies -- 1790.7406 3228.3584 3229.7167 Red. masses -- 6.1917 1.0870 1.0906 Frc consts -- 11.6983 6.6749 6.7029 IR Inten -- 3.4711 9.1081 0.6367 Raman Activ -- 13.5041 92.5838 64.4072 Depolar (P) -- 0.0708 0.7500 0.2097 Depolar (U) -- 0.1322 0.8571 0.3466 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.05 0.00 0.01 0.01 0.00 0.01 0.01 0.00 3 6 0.34 0.05 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 4 6 0.34 -0.05 0.00 -0.03 -0.05 0.00 0.03 0.05 0.00 5 6 -0.32 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 6 1 0.11 -0.33 0.01 -0.13 -0.19 0.00 -0.12 -0.17 0.00 7 1 -0.18 -0.31 0.02 -0.33 0.58 0.00 -0.33 0.58 0.00 8 1 0.11 0.33 0.01 0.13 -0.19 0.00 -0.12 0.17 0.00 9 1 -0.18 0.31 0.02 0.33 0.58 0.00 -0.33 -0.58 0.00 10 7 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.18 0.00 0.08 0.00 -0.01 0.00 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 3261.7246 3264.7369 3474.2664 Red. masses -- 1.0970 1.1005 1.0752 Frc consts -- 6.8765 6.9111 7.6468 IR Inten -- 25.6608 0.4508 2.6949 Raman Activ -- 30.4190 208.2328 221.4605 Depolar (P) -- 0.7500 0.1409 0.2767 Depolar (U) -- 0.8571 0.2469 0.4335 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.05 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 5 6 -0.04 0.05 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 6 1 -0.39 -0.55 0.00 0.39 0.55 0.00 0.00 0.00 0.00 7 1 0.11 -0.19 0.00 -0.11 0.18 0.00 0.00 0.01 0.00 8 1 0.39 -0.55 0.00 0.39 -0.55 0.00 0.00 0.00 0.00 9 1 -0.11 -0.19 0.00 -0.11 -0.18 0.00 0.00 -0.01 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.78 0.00 -0.62 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 83.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 299.21694 341.42871 637.47937 X 0.99992 0.00000 0.01234 Y 0.00000 1.00000 0.00000 Z -0.01234 0.00000 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28947 0.25368 0.13587 Rotational constants (GHZ): 6.03155 5.28585 2.83106 Zero-point vibrational energy 228406.4 (Joules/Mol) 54.59043 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.17 637.88 734.07 778.35 981.02 (Kelvin) 991.86 1078.61 1117.41 1271.50 1273.17 1337.17 1423.54 1494.67 1535.82 1570.79 1800.87 1853.76 1963.44 2090.56 2103.06 2494.18 2576.47 4644.88 4646.84 4692.89 4697.22 4998.69 Zero-point correction= 0.086995 (Hartree/Particle) Thermal correction to Energy= 0.091985 Thermal correction to Enthalpy= 0.092929 Thermal correction to Gibbs Free Energy= 0.058639 Sum of electronic and zero-point Energies= -285.248821 Sum of electronic and thermal Energies= -285.243832 Sum of electronic and thermal Enthalpies= -285.242888 Sum of electronic and thermal Free Energies= -285.277177 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.721 18.315 72.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.164 Rotational 0.889 2.981 25.680 Vibrational 55.944 12.354 7.325 Vibration 1 0.605 1.944 3.332 Vibration 2 0.803 1.376 0.816 Vibration 3 0.865 1.227 0.633 Vibration 4 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.106631D-26 -26.972116 -62.105592 Total V=0 0.110383D+14 13.042903 30.032393 Vib (Bot) 0.392462D-39 -39.406202 -90.736134 Vib (Bot) 1 0.192528D+01 0.284494 0.655072 Vib (Bot) 2 0.388882D+00 -0.410182 -0.944480 Vib (Bot) 3 0.319201D+00 -0.495936 -1.141934 Vib (Bot) 4 0.292593D+00 -0.533736 -1.228972 Vib (V=0) 0.406272D+01 0.608816 1.401852 Vib (V=0) 1 0.248915D+01 0.396051 0.911940 Vib (V=0) 2 0.113343D+01 0.054393 0.125245 Vib (V=0) 3 0.109320D+01 0.038701 0.089112 Vib (V=0) 4 0.107932D+01 0.033150 0.076331 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.297415D+08 7.473364 17.208055 Rotational 0.913529D+05 4.960723 11.422486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000164 0.000005535 -0.000000460 2 6 -0.000002529 -0.000000522 -0.000018659 3 6 -0.000015207 0.000006399 0.000009457 4 6 0.000001926 0.000007010 -0.000018032 5 6 -0.000018327 -0.000001089 0.000005945 6 1 0.000000889 -0.000006651 0.000005561 7 1 0.000004394 -0.000007217 0.000003663 8 1 0.000005521 -0.000006486 -0.000001826 9 1 0.000005297 -0.000007172 0.000002164 10 7 0.000024708 -0.000004360 0.000015944 11 1 -0.000006507 0.000014552 -0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024708 RMS 0.000009488 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000006( 12) 0.000000( 23) 2 C -0.000003( 2) -0.000001( 13) -0.000019( 24) 3 C -0.000015( 3) 0.000006( 14) 0.000009( 25) 4 C 0.000002( 4) 0.000007( 15) -0.000018( 26) 5 C -0.000018( 5) -0.000001( 16) 0.000006( 27) 6 H 0.000001( 6) -0.000007( 17) 0.000006( 28) 7 H 0.000004( 7) -0.000007( 18) 0.000004( 29) 8 H 0.000006( 8) -0.000006( 19) -0.000002( 30) 9 H 0.000005( 9) -0.000007( 20) 0.000002( 31) 10 N 0.000025( 10) -0.000004( 21) 0.000016( 32) 11 H -0.000007( 11) 0.000015( 22) -0.000004( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000024708 RMS 0.000009488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00138 0.01771 0.01989 0.04671 0.04683 Eigenvalues --- 0.05274 0.06090 0.06607 0.07658 0.10677 Eigenvalues --- 0.11218 0.11295 0.15255 0.17990 0.18089 Eigenvalues --- 0.22184 0.26187 0.37810 0.51580 0.58405 Eigenvalues --- 0.77475 0.87738 0.94459 0.97571 1.03854 Eigenvalues --- 1.46841 1.57108 Angle between quadratic step and forces= 68.89 degrees. Linear search not attempted -- first point. TrRot= 0.000085 0.000927 0.000100 -1.046121 0.000118 1.045877 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31590 0.00000 0.00000 0.00004 0.00004 -2.31586 Y1 -0.01267 0.00001 0.00000 0.00490 0.00654 -0.00614 Z1 -1.46566 0.00000 0.00000 0.00014 0.00037 -1.46529 X2 -2.26704 0.00000 0.00000 0.00008 0.00023 -2.26681 Y2 -0.01281 0.00000 0.00000 -0.00029 0.00107 -0.01174 Z2 1.16062 -0.00002 0.00000 0.00005 0.00028 1.16090 X3 -0.15939 -0.00002 0.00000 0.00003 0.00026 -0.15913 Y3 -0.04543 0.00001 0.00000 -0.00111 -0.00041 -0.04583 Z3 2.54025 0.00001 0.00000 0.00013 0.00023 2.54049 X4 2.22741 0.00000 0.00000 0.00015 0.00017 2.22759 Y4 0.03867 0.00001 0.00000 -0.00111 -0.00060 0.03807 Z4 -1.23187 -0.00002 0.00000 -0.00006 -0.00009 -1.23196 X5 0.07753 -0.00002 0.00000 0.00008 0.00003 0.07757 Y5 0.06979 0.00000 0.00000 -0.00029 0.00088 0.07067 Z5 -2.54476 0.00001 0.00000 0.00005 0.00015 -2.54461 X6 -4.15092 0.00000 0.00000 0.00011 0.00030 -4.15062 Y6 -0.05065 -0.00001 0.00000 -0.00422 -0.00248 -0.05313 Z6 1.95441 0.00001 0.00000 -0.00001 0.00033 1.95474 X7 -0.25157 0.00000 0.00000 -0.00020 0.00014 -0.25144 Y7 -0.08823 -0.00001 0.00000 -0.00599 -0.00547 -0.09370 Z7 4.58605 0.00000 0.00000 0.00005 0.00016 4.58621 X8 -0.01167 0.00001 0.00000 0.00012 -0.00004 -0.01171 Y8 0.09518 -0.00001 0.00000 -0.00422 -0.00282 0.09237 Z8 -4.58729 0.00000 0.00000 -0.00003 0.00008 -4.58721 X9 4.03689 0.00001 0.00000 0.00008 0.00005 4.03694 Y9 0.06286 -0.00001 0.00000 -0.00598 -0.00581 0.05705 Z9 -2.19147 0.00000 0.00000 -0.00039 -0.00053 -2.19199 X10 2.30070 0.00002 0.00000 0.00042 0.00055 2.30125 Y10 -0.18282 0.00000 0.00000 0.00266 0.00288 -0.17994 Z10 1.45169 0.00002 0.00000 0.00033 0.00027 1.45196 X11 3.52846 -0.00001 0.00000 -0.00221 -0.00173 3.52673 Y11 1.06063 0.00001 0.00000 0.00638 0.00622 1.06685 Z11 2.25627 0.00000 0.00000 -0.00125 -0.00125 2.25502 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006538 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-1.175023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H5N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4H-1,4-Oxazine||0,1|O,-1.225521 6513,-0.0067061966,-0.7755955491|C,-1.1996665128,-0.0067790458,0.61417 48916|C,-0.0843455174,-0.0240391856,1.3442447077|C,1.178696262,0.02046 10722,-0.651875924|C,0.0410286061,0.0369338831,-1.3466289152|H,-2.1965 704091,-0.0268036732,1.0342292677|H,-0.1331263908,-0.0466896938,2.4268 338572|H,-0.0061757757,0.0503694816,-2.4274873842|H,2.1362295024,0.033 2656866,-1.159673344|N,1.2174796829,-0.0967448208,0.7682007412|H,1.867 1819302,0.5612611903,1.1939675285||Version=x86-Win32-G03RevB.04|State= 1-A|HF=-285.3358166|RMSD=4.307e-009|RMSF=9.488e-006|Dipole=0.447952,0. 4121877,0.2926291|DipoleDeriv=-0.9018019,-0.0018915,0.1630724,-0.03349 98,-0.1496208,0.0013186,0.1623681,0.0213186,-1.0563783,0.1297272,0.006 9834,0.0703478,0.0051322,-0.0798799,-0.0027289,-0.0406094,0.0031852,0. 8657418,0.5359002,-0.0753743,-0.2538206,-0.0466348,-0.1307373,-0.11415 88,-0.1376044,-0.0205484,0.1020757,0.033622,-0.0507775,0.1004967,-0.11 93515,-0.1318081,-0.0147217,-0.016607,-0.0831267,0.6054291,0.7416755,0 .0329471,-0.3301909,0.0232813,-0.0790864,-0.0114492,-0.2194906,-0.0100 758,0.2529955,-0.0374559,-0.0005639,0.0626959,-0.0242575,0.1490746,0.0 19226,0.0544999,0.0004192,0.0203231,0.0559075,-0.0011256,0.017441,0.03 66822,0.1340883,0.0154654,0.0346209,-0.0020991,-0.0883652,0.0549829,-0 .0021144,0.0111571,0.0044807,0.1499181,-0.0228609,0.0189718,0.0067651, -0.0729583,-0.0421999,-0.0084854,0.0801388,0.0240985,0.1335072,0.03209 91,0.064528,0.0051233,0.0103229,-0.7469467,0.1634497,0.0265351,0.41326 77,-0.1665014,0.2752415,0.0321041,0.1171693,-0.7602004,0.176589,-0.063 0476,0.0521266,-0.283199,0.1710456,-0.1774313,0.0472186,-0.0381307,0.1 210142|Polar=57.4841805,1.2570111,21.2199968,3.823027,0.1206269,53.908 2359|PolarDeriv=-3.7363082,-0.0929827,0.3058677,-1.6144805,0.3592737,- 3.9335217,0.2186131,-0.7605035,-0.0988518,-0.0754186,-0.4767869,0.1916 402,-3.931586,0.2536179,0.2164985,-0.2702798,-0.3649201,-0.9374742,-2. 2499602,0.3940419,-0.5005798,-2.8036265,-0.1578603,-0.1332196,0.484397 4,-4.6433392,0.1000989,-0.0618216,-2.1936331,-0.1599374,-0.9644591,-0. 3393415,-0.6692563,-3.0202275,0.2181721,-1.4330033,7.2595924,-0.330779 8,0.5578622,1.442144,0.3445874,-1.7155753,-0.0264024,3.3109981,0.35643 37,0.0143487,3.0207656,0.7586521,0.6428182,0.1710389,0.3781175,1.96622 68,0.1074117,-1.3715858,0.9012459,0.0312407,0.5828481,3.7187143,-0.059 3704,0.7912344,0.453523,4.158256,0.415244,-0.220662,1.7157659,0.085094 9,0.7360465,0.121443,0.3878109,3.1011191,-0.4676056,4.5730313,-4.48522 9,0.1492613,-0.8041332,-2.6717873,-0.2349076,1.2750723,0.0073594,-3.97 6046,0.1375301,0.1467669,-3.2795781,0.2398435,-0.8537864,-0.0876036,-0 .1947905,-1.6088504,0.4200099,-0.2314408,-9.10187,-0.1259554,-0.359070 3,2.5551571,0.0180539,-1.5478696,-0.6641752,-1.1867726,-0.1397021,0.19 46247,1.0573042,0.0056991,2.617465,0.0684423,0.2161811,-2.6615926,-0.0 80491,1.5061427,0.3607323,-0.0387496,-0.0364129,1.7445273,0.0328311,-0 .559598,0.1113267,-0.5943371,-0.1824171,-0.0915369,1.6119341,-0.520256 3,0.6091199,-0.0104459,0.4024947,-0.4597451,-0.2548574,10.4605464,-0.7 242714,-0.0259381,0.039224,-1.6929497,0.0359487,-0.0946004,0.0234596,0 .4524378,-0.0108987,-0.1047011,-1.5105314,-0.4503435,-0.7126409,0.0134 377,-0.4183251,-0.6450613,0.1146519,-10.6954898,7.9213329,0.0201381,0. 3451243,-3.0886715,-0.0213158,2.0082295,-0.2781635,1.1887817,-0.042658 7,0.08891,-1.2289087,0.0997699,-2.7008124,0.0021095,-0.2037702,3.08427 33,0.0005652,-2.2332816,-3.5543466,-2.7481133,-0.9191259,-0.9663386,-1 .4156351,1.2866937,-5.2692079,-1.55734,-3.3081095,-2.5676471,-1.020483 5,-2.7707391,1.2895128,-1.3484015,-0.6299024,-2.3929583,-1.4476214,-2. 9290442,7.4090818,2.7678369,0.7883957,3.3773114,1.0983943,2.6231546,4. 9392696,3.6078646,2.7733312,2.677137,2.3041519,2.5205766,3.2683225,1.1 557033,0.5149418,2.9070957,1.7546845,3.2915993|HyperPolar=12.0709259,2 4.0852818,8.4951389,7.1967426,20.4599358,10.7214162,5.1887229,7.254108 8,14.815137,-7.0179525|PG=C01 [X(C4H5N1O1)]|NImag=0||0.38099301,0.0089 5952,0.04142595,-0.04873199,-0.00362497,0.42741121,-0.10199655,-0.0023 8634,-0.03932236,0.90468531,-0.00095883,-0.03387434,-0.00262446,0.0037 4973,0.10054374,-0.01396464,-0.00248407,-0.24295223,0.08738983,-0.0022 6948,0.61286270,0.00324599,0.00436563,0.02852572,-0.42486384,-0.003005 41,-0.22929044,0.75166395,-0.00071442,0.00614814,-0.00136213,0.0024361 9,-0.04293168,0.00321117,0.00320532,0.10914390,-0.02123449,0.00092446, -0.06726937,-0.18891040,0.00159889,-0.23226899,0.14312486,-0.00127512, 0.77813392,-0.05150001,0.00139340,0.00477429,-0.00455694,-0.00078152,- 0.01477782,0.00019125,-0.00215466,0.04363281,0.88377378,-0.00442867,0. 00598047,0.00062273,0.00003722,0.00178698,-0.00128505,0.00457439,-0.00 184714,-0.00306088,0.01326257,0.10968873,0.05429156,0.00523442,-0.0123 5583,-0.01207572,-0.00235363,0.02640323,0.03391448,0.00723138,-0.03646 395,0.08069963,-0.01201288,0.64548059,-0.23749747,-0.00896852,0.050114 48,-0.00673335,0.00050604,0.04535505,0.01039141,-0.00027621,-0.0218554 6,-0.42946381,0.00338638,-0.22696654,0.73386709,-0.00767773,-0.0341748 2,0.00360028,0.00055356,-0.00212623,0.00199794,-0.00167771,0.00172578, -0.00044950,-0.00168261,-0.04284588,-0.00208866,0.00695374,0.10098140, 0.02481727,0.00173988,-0.10714902,0.04913941,0.00220638,-0.05144224,-0 .01920284,-0.00011325,0.01151587,-0.18682081,0.00294960,-0.22775479,0. 16846723,-0.01398795,0.78324160,0.00513122,0.00015620,0.00129337,-0.31 740519,-0.00430532,0.10310141,-0.01692797,-0.00032503,0.01262102,0.000 39787,-0.00008849,-0.00044447,0.00221835,-0.00012143,-0.00145476,0.327 15434,0.00099310,0.00166044,-0.00103724,-0.00688732,-0.02951150,0.0023 9460,0.00243657,0.00002808,0.00038974,0.00009678,-0.00053471,-0.001353 67,-0.00075790,0.00146917,0.00028136,0.00525633,0.02094338,0.03508029, 0.00077573,-0.02373258,0.09678380,0.00199960,-0.09063956,-0.01529814,0 .00006103,0.01209227,0.00021901,0.00008422,-0.00272213,-0.00389163,-0. 00008339,-0.00426408,-0.11092302,-0.00256887,0.10910570,-0.00264685,0. 00002430,-0.00430441,0.00790826,0.00088654,-0.02568989,-0.05814507,0.0 0100544,0.00536728,-0.00574231,0.00003135,0.00021640,-0.00313266,-0.00 005845,0.00157911,0.00024525,-0.00004006,0.00008210,0.06019044,-0.0010 3008,0.01209365,0.00314905,0.00073233,-0.00117117,-0.00204669,0.000175 45,-0.02923987,0.00856258,0.00001880,0.00135060,0.00171580,0.00116951, -0.00030855,-0.00124087,-0.00008252,-0.00502825,-0.00010715,-0.0020563 2,0.02160059,-0.00305343,-0.00027042,0.00195983,0.00383536,0.00081677, -0.01416830,0.00810240,0.00528652,-0.34757746,0.00235925,0.00049744,0. 00167956,0.00043040,0.00003820,0.00042415,-0.00043247,-0.00005419,0.00 052006,-0.01316920,-0.00623764,0.36718944,-0.00435365,-0.00061242,0.03 954239,-0.00513716,-0.00024809,-0.00039213,-0.00221287,-0.00004193,0.0 0145399,0.00569902,0.00086026,-0.02606351,-0.05485957,0.00032892,-0.02 756043,0.00012082,0.00010255,0.00170129,0.00036149,-0.00009907,-0.0000 2826,0.06323553,-0.00081689,0.00158134,0.00264278,-0.00026836,0.001491 07,-0.00086445,-0.00124052,-0.00057694,0.00068132,0.00144971,0.0000069 4,0.00184636,-0.00061962,-0.02945317,0.00250449,-0.00007560,-0.0002343 9,0.00020131,-0.00001994,-0.00058875,-0.00008308,0.00033361,0.02092405 ,0.00576957,0.00042964,-0.01416857,0.00203011,-0.00008414,0.00306949,0 .00076792,-0.00011539,-0.00006914,0.00193036,0.00005471,-0.01051359,-0 .02132155,0.00513344,-0.35324365,-0.00014302,-0.00014521,-0.00061644,- 0.00008679,0.00003871,-0.00003086,0.01412359,-0.00507869,0.37304398,-0 .00177267,-0.00040349,-0.00345402,0.00056106,0.00006987,-0.00134577,0. 00127342,0.00049207,-0.00095721,-0.28937984,-0.00378052,0.11767093,-0. 01856075,0.00024637,0.01637671,-0.00000177,-0.00007643,0.00014451,0.00 024850,0.00001957,-0.00023432,0.00033577,0.00005699,-0.00047229,0.3007 7700,0.00227442,0.01219391,-0.00199478,-0.00059698,-0.00037085,0.00165 355,0.00165552,0.00141581,-0.00052160,-0.00108897,-0.02916611,0.001641 97,-0.00146661,-0.00123831,0.00143683,0.00000161,-0.00058675,-0.000132 49,-0.00023483,-0.00027960,0.00011298,-0.00002539,-0.00502293,-0.00021 192,0.00315558,0.02166926,-0.00466881,0.00039742,0.00098538,-0.0001845 5,0.00001942,-0.00320727,-0.00307441,-0.00003147,-0.00540135,0.1149772 7,0.00374015,-0.11641634,-0.01319015,-0.00024518,0.01236786,0.00008596 ,-0.00001001,0.00033039,0.00170280,-0.00022083,-0.00045231,0.00003950, -0.00018589,0.00042422,-0.12714458,-0.00509388,0.12653410,0.00674841,- 0.00197902,-0.02649359,-0.05059925,0.00588911,0.04345300,-0.23626631,0 .01674477,0.04223494,-0.11148980,-0.01709893,-0.01555686,0.00528430,0. 00417828,-0.02861881,-0.00009205,-0.00283640,-0.00297003,-0.00020021,0 .00070489,0.00178087,-0.00308321,0.00144275,-0.00250397,0.00630078,-0. 00397104,0.03136321,0.56793153,0.00692913,-0.01214464,0.00303127,0.001 25949,0.00604235,-0.00295657,-0.02067052,-0.04469711,-0.01109749,-0.01 967450,-0.04600926,-0.00776001,-0.00268195,0.00577386,0.00384498,-0.00 121521,0.01101093,-0.00073792,0.00109222,0.00128880,-0.00008384,-0.001 42368,0.01115807,-0.00055859,0.00053504,0.00109637,0.00220098,0.185667 15,0.24883528,-0.02629504,-0.00260530,0.03185339,-0.00218260,0.0008377 7,-0.00169180,0.04353541,-0.02591442,-0.12500322,-0.01774876,0.0323611 5,-0.24846899,0.01676060,0.00732072,-0.05730678,-0.00398171,0.00316703 ,-0.00045490,0.03455897,-0.00373371,-0.00953400,-0.00152005,-0.0036756 2,0.00238914,-0.00130581,0.00275457,-0.01584261,0.03679626,0.11151730, 0.54209032,0.00364858,-0.00054926,-0.00194387,-0.00186236,-0.00180212, 0.00616139,-0.02834997,-0.02037154,-0.01547734,0.00207079,0.00324445,- 0.00568591,-0.00151356,-0.00104292,0.00327793,-0.00084088,0.00171278,- 0.00092817,0.00091317,0.00044744,0.00040941,-0.00010616,-0.00024213,-0 .00009393,0.00021849,0.00029670,0.00009374,-0.18453420,-0.14981719,-0. 07861726,0.21035609,-0.00352953,-0.00089010,-0.00240252,0.00137048,0.0 0012164,0.00264905,0.01018127,0.00083103,0.00424759,0.00916102,0.00158 937,0.00789890,0.00275514,0.00019675,0.00037855,0.00079944,0.00078360, 0.00050792,-0.00063025,0.00028256,-0.00002275,0.00082524,0.00071472,0. 00053745,-0.00031504,0.00028922,-0.00057071,-0.18874156,-0.18235464,-0 .12202950,0.16812379,0.17843584,-0.00201029,-0.00051678,0.00541779,0.0 0349712,-0.00014711,-0.00596502,0.00889502,0.01302166,0.01231142,-0.02 924524,-0.02395120,-0.01886777,0.00609757,-0.00123592,-0.00638890,0.00 027771,-0.00106356,0.00038127,-0.00025636,0.00012075,-0.00001010,-0.00 129638,0.00201146,-0.00028458,0.00072184,0.00035477,0.00067793,-0.0794 8501,-0.09740011,-0.11803055,0.09280402,0.10880604,0.13075851||0.00000 016,-0.00000554,0.00000046,0.00000253,0.00000052,0.00001866,0.00001521 ,-0.00000640,-0.00000946,-0.00000193,-0.00000701,0.00001803,0.00001833 ,0.00000109,-0.00000594,-0.00000089,0.00000665,-0.00000556,-0.00000439 ,0.00000722,-0.00000366,-0.00000552,0.00000649,0.00000183,-0.00000530, 0.00000717,-0.00000216,-0.00002471,0.00000436,-0.00001594,0.00000651,- 0.00001455,0.00000376|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 24 minutes 39.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:49:37 2010.