Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5284. 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 17-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; -------------------- O-Ethylhydroxylamine -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.72366 -1.57953 0.52005 H 1.74635 -1.59577 0.53571 O 0.4187 -0.16912 0.54149 H 0.43976 -1.89232 1.45172 C -0.42719 0.1304 -0.56617 H 0.07475 -0.13832 -1.5071 C -0.72567 1.6206 -0.50978 H -1.35182 -0.46194 -0.50518 H -1.3761 1.90701 -1.34352 H 0.19839 2.20444 -0.57535 H -1.22928 1.88056 0.42717 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 7 0 0.723656 -1.579528 0.520049 2 1 0 1.746353 -1.595774 0.535715 3 8 0 0.418697 -0.169115 0.541486 4 1 0 0.439756 -1.892318 1.451719 5 6 0 -0.427194 0.130395 -0.566170 6 1 0 0.074750 -0.138318 -1.507097 7 6 0 -0.725675 1.620598 -0.509778 8 1 0 -1.351821 -0.461937 -0.505182 9 1 0 -1.376103 1.907008 -1.343516 10 1 0 0.198395 2.204438 -0.575352 11 1 0 -1.229283 1.880555 0.427171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022946 0.000000 3 O 1.443165 1.948861 0.000000 4 H 1.022960 1.623021 1.948947 0.000000 5 C 2.329843 2.986322 1.425532 2.985775 0.000000 6 H 2.570503 3.015213 2.077484 3.458950 1.099771 7 C 3.660862 4.189156 2.370194 4.188829 1.520847 8 H 2.570547 3.459442 2.077497 3.014167 1.099778 9 H 4.476360 5.054772 3.329389 5.054262 2.158946 10 H 3.974192 4.251147 2.632416 4.577192 2.166356 11 H 3.974264 4.577232 2.632500 4.250878 2.166364 6 7 8 9 10 6 H 0.000000 7 C 2.174652 0.000000 8 H 1.773039 2.174634 0.000000 9 H 2.512985 1.095539 2.513025 0.000000 10 H 2.524271 1.095022 3.085069 1.776959 0.000000 11 H 3.085084 1.095022 2.524196 1.776961 1.774322 11 11 H 0.000000 Stoichiometry C2H7NO Framework group C1[X(C2H7NO)] 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 7 0 -1.807130 0.152707 -0.000113 2 1 0 -2.270569 -0.264421 -0.811068 3 8 0 -0.512247 -0.484477 0.000066 4 1 0 -2.270113 -0.262796 0.811952 5 6 0 0.492485 0.526787 -0.000119 6 1 0 0.381625 1.167937 -0.886761 7 6 0 1.838469 -0.181240 0.000051 8 1 0 0.381619 1.168286 0.886279 9 1 0 2.651268 0.553310 -0.000169 10 1 0 1.944143 -0.814607 -0.886940 11 1 0 1.944185 -0.814124 0.887381 --------------------------------------------------------------------- Rotational constants (GHZ): 30.0312067 4.1034468 3.8580857 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.414980642211 0.288573866055 -0.000214225509 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 N1 Shell 2 SP 3 bf 2 - 5 -3.414980642211 0.288573866055 -0.000214225509 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 N1 Shell 3 SP 1 bf 6 - 9 -3.414980642211 0.288573866055 -0.000214225509 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.414980642211 0.288573866055 -0.000214225509 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.290753221621 -0.499683683526 -1.532696894277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.290753221621 -0.499683683526 -1.532696894277 0.1612777588D+00 0.1000000000D+01 Atom O3 Shell 7 S 6 bf 18 - 18 -0.968006359866 -0.915528467923 0.000124044677 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 O3 Shell 8 SP 3 bf 19 - 22 -0.968006359866 -0.915528467923 0.000124044677 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 O3 Shell 9 SP 1 bf 23 - 26 -0.968006359866 -0.915528467923 0.000124044677 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 10 D 1 bf 27 - 32 -0.968006359866 -0.915528467923 0.000124044677 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.289892363987 -0.496612529104 1.534366921942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.289892363987 -0.496612529104 1.534366921942 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 0.930662236907 0.995483722372 -0.000224397076 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 14 SP 3 bf 36 - 39 0.930662236907 0.995483722372 -0.000224397076 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 15 SP 1 bf 40 - 43 0.930662236907 0.995483722372 -0.000224397076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 0.930662236907 0.995483722372 -0.000224397076 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.721166306837 2.207081409378 -1.675734987958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.721166306837 2.207081409378 -1.675734987958 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 3.474203432042 -0.342494291496 0.000096906021 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 C7 Shell 20 SP 3 bf 53 - 56 3.474203432042 -0.342494291496 0.000096906021 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 C7 Shell 21 SP 1 bf 57 - 60 3.474203432042 -0.342494291496 0.000096906021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 3.474203432042 -0.342494291496 0.000096906021 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.721155110963 2.207740624759 1.674823680756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.721155110963 2.207740624759 1.674823680756 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 5.010170551724 1.045603859314 -0.000320090737 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 5.010170551724 1.045603859314 -0.000320090737 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.673897321079 -1.539383393255 -1.676074249707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.673897321079 -1.539383393255 -1.676074249707 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 3.673977655715 -1.538472191817 1.676907787465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 3.673977655715 -1.538472191817 1.676907787465 0.1612777588D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4614949. 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) = -210.333738662 A.U. after 12 cycles Convg = 0.9069D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4283539. 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. 12 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 179 with in-core refinement. Isotropic polarizability for W= 0.000000 34.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16129 -14.36406 -10.22031 -10.17344 -1.04735 Alpha occ. eigenvalues -- -0.82160 -0.72152 -0.59726 -0.50283 -0.48918 Alpha occ. eigenvalues -- -0.44518 -0.42124 -0.37900 -0.35666 -0.34565 Alpha occ. eigenvalues -- -0.25379 -0.25130 Alpha virt. eigenvalues -- 0.08326 0.09763 0.12771 0.15259 0.16156 Alpha virt. eigenvalues -- 0.16850 0.18033 0.20438 0.20868 0.25328 Alpha virt. eigenvalues -- 0.53608 0.55557 0.56666 0.58881 0.64667 Alpha virt. eigenvalues -- 0.65199 0.67714 0.77335 0.79317 0.85361 Alpha virt. eigenvalues -- 0.86097 0.88925 0.89235 0.92395 0.92878 Alpha virt. eigenvalues -- 0.94674 0.98288 1.04612 1.06136 1.16157 Alpha virt. eigenvalues -- 1.28175 1.41836 1.43360 1.53467 1.53615 Alpha virt. eigenvalues -- 1.61557 1.73056 1.88401 1.91390 1.94805 Alpha virt. eigenvalues -- 2.00400 2.12040 2.15680 2.17545 2.24674 Alpha virt. eigenvalues -- 2.27208 2.33531 2.41344 2.47670 2.47973 Alpha virt. eigenvalues -- 2.66012 2.75186 2.94594 3.70435 3.86205 Alpha virt. eigenvalues -- 4.18079 4.41596 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16129 -14.36406 -10.22031 -10.17344 -1.04735 1 1 N 1S 0.00000 0.99277 -0.00003 -0.00003 -0.09825 2 2S 0.00010 0.03443 -0.00020 -0.00013 0.20637 3 2PX 0.00032 0.00012 -0.00004 0.00002 0.07281 4 2PY -0.00018 -0.00151 -0.00002 -0.00003 -0.06919 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 3S -0.00082 0.00348 0.00066 0.00093 0.14691 7 3PX -0.00047 0.00000 0.00059 0.00044 0.00530 8 3PY 0.00027 0.00060 0.00016 -0.00011 -0.01710 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 10 4XX 0.00029 -0.00811 0.00013 0.00002 0.01207 11 4YY 0.00011 -0.00810 -0.00009 -0.00008 -0.00146 12 4ZZ -0.00002 -0.00810 -0.00013 -0.00009 -0.00220 13 4XY -0.00017 0.00004 0.00006 -0.00002 -0.00894 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 H 1S 0.00006 0.00027 0.00001 -0.00003 0.04999 17 2S -0.00017 -0.00030 0.00004 -0.00004 -0.00309 18 3 O 1S 0.99281 -0.00004 -0.00012 0.00001 -0.18333 19 2S 0.02596 0.00006 -0.00021 0.00000 0.40339 20 2PX -0.00031 -0.00018 -0.00008 -0.00011 -0.03684 21 2PY 0.00098 0.00008 -0.00005 0.00003 0.09755 22 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 23 3S 0.01132 0.00026 0.00236 -0.00051 0.39535 24 3PX 0.00036 0.00007 0.00047 0.00063 -0.01842 25 3PY 0.00021 0.00011 -0.00006 -0.00025 0.05476 26 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 27 4XX -0.00800 -0.00005 -0.00050 0.00009 0.01409 28 4YY -0.00800 0.00003 -0.00053 0.00001 0.00317 29 4ZZ -0.00792 -0.00004 -0.00001 -0.00005 -0.01232 30 4XY 0.00001 0.00005 -0.00033 0.00004 -0.00413 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00006 0.00027 0.00001 -0.00003 0.04999 34 2S -0.00017 -0.00030 0.00004 -0.00004 -0.00310 35 5 C 1S 0.00001 0.00000 0.99302 -0.00255 -0.05871 36 2S 0.00024 0.00007 0.04931 -0.00034 0.11451 37 2PX -0.00018 0.00002 -0.00042 -0.00016 -0.06252 38 2PY -0.00029 0.00004 -0.00046 0.00013 -0.05570 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 3S -0.00184 0.00000 -0.01647 0.00446 0.01988 41 3PX 0.00046 0.00048 -0.00069 0.00212 0.00785 42 3PY 0.00080 -0.00002 0.00041 -0.00098 0.00794 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00016 -0.00010 -0.00886 -0.00032 0.00528 45 4YY 0.00019 -0.00002 -0.00885 -0.00023 0.00433 46 4ZZ 0.00003 -0.00003 -0.00888 -0.00006 -0.00572 47 4XY 0.00014 -0.00005 0.00013 0.00010 0.01281 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00006 0.00005 0.00001 -0.00015 0.02059 51 2S 0.00001 -0.00008 0.00279 0.00003 0.00255 52 7 C 1S 0.00001 0.00000 0.00232 0.99291 -0.01151 53 2S 0.00012 0.00002 -0.00012 0.05008 0.01885 54 2PX -0.00010 0.00001 0.00015 -0.00005 -0.01643 55 2PY -0.00003 0.00000 -0.00008 0.00003 0.00309 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00036 -0.00032 0.00421 -0.01727 0.01880 58 3PX 0.00024 0.00009 -0.00194 0.00104 -0.00989 59 3PY 0.00028 -0.00012 0.00099 -0.00041 -0.00383 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00008 0.00000 -0.00038 -0.00921 0.00384 62 4YY -0.00001 0.00000 -0.00019 -0.00915 -0.00072 63 4ZZ 0.00001 0.00001 -0.00012 -0.00912 -0.00058 64 4XY -0.00002 0.00000 0.00015 0.00007 -0.00147 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00006 0.00005 0.00001 -0.00015 0.02059 68 2S 0.00001 -0.00007 0.00279 0.00003 0.00255 69 9 H 1S -0.00002 0.00002 -0.00014 -0.00006 0.00316 70 2S -0.00036 0.00002 0.00004 0.00264 0.00118 71 10 H 1S 0.00006 0.00000 -0.00017 -0.00003 0.00364 72 2S -0.00002 0.00000 0.00015 0.00277 0.00020 73 11 H 1S 0.00006 0.00000 -0.00017 -0.00003 0.00364 74 2S -0.00002 0.00000 0.00015 0.00277 0.00020 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.82160 -0.72152 -0.59726 -0.50283 -0.48918 1 1 N 1S -0.15536 -0.06671 -0.02637 0.00000 -0.00761 2 2S 0.33508 0.14524 0.05813 0.00001 0.01760 3 2PX -0.07033 -0.10211 -0.07962 -0.00004 -0.32022 4 2PY -0.09540 -0.02193 0.04169 0.00041 0.01482 5 2PZ 0.00010 0.00006 0.00008 0.42079 -0.00018 6 3S 0.34984 0.17505 0.07793 0.00001 0.02330 7 3PX -0.03413 -0.04157 -0.03781 -0.00001 -0.16309 8 3PY -0.04491 -0.01652 0.01847 0.00019 -0.00166 9 3PZ 0.00005 0.00003 0.00004 0.20241 -0.00008 10 4XX -0.00449 -0.00692 -0.00165 -0.00001 -0.00860 11 4YY -0.00325 -0.00350 -0.00619 -0.00005 -0.00297 12 4ZZ 0.00780 0.00695 0.00533 0.00006 0.01265 13 4XY 0.00820 0.01238 0.01250 -0.00001 0.02796 14 4XZ 0.00000 -0.00001 -0.00001 -0.00966 -0.00001 15 4YZ 0.00001 0.00001 0.00000 -0.03083 0.00003 16 2 H 1S 0.12624 0.07144 0.03300 -0.19504 0.09199 17 2S 0.00809 0.01211 0.01046 -0.11982 0.05538 18 3 O 1S 0.06582 0.07805 0.05996 -0.00001 -0.01261 19 2S -0.14813 -0.17813 -0.13693 0.00001 0.02959 20 2PX -0.16850 0.01182 0.09991 0.00024 0.37936 21 2PY -0.03993 -0.00580 0.10881 0.00013 -0.06900 22 2PZ 0.00001 0.00001 0.00001 0.22529 -0.00009 23 3S -0.18042 -0.22954 -0.19497 0.00001 0.03512 24 3PX -0.07060 0.00822 0.05114 0.00013 0.19706 25 3PY -0.01998 -0.00433 0.05829 0.00007 -0.04795 26 3PZ 0.00000 0.00000 0.00000 0.13405 -0.00006 27 4XX 0.00917 0.00608 -0.00200 -0.00001 0.00269 28 4YY -0.00360 0.00231 0.01321 0.00001 -0.00688 29 4ZZ 0.00239 0.00263 0.00107 0.00000 0.00387 30 4XY -0.01651 0.00097 0.00860 0.00000 0.01900 31 4XZ 0.00000 0.00000 0.00000 -0.00932 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.01411 0.00000 33 4 H 1S 0.12623 0.07145 0.03308 0.19513 0.09175 34 2S 0.00809 0.01211 0.01050 0.11988 0.05524 35 5 C 1S 0.09625 -0.08307 -0.13466 0.00004 0.00011 36 2S -0.18879 0.16312 0.27825 -0.00009 0.00107 37 2PX 0.01759 0.13217 -0.05551 -0.00010 -0.02252 38 2PY 0.06238 0.02119 0.12497 -0.00017 -0.25636 39 2PZ -0.00001 0.00000 -0.00001 0.15239 -0.00004 40 3S -0.12438 0.14735 0.27074 -0.00011 -0.00087 41 3PX -0.00701 0.02386 -0.01706 -0.00004 -0.01989 42 3PY -0.00128 0.00730 0.05297 -0.00007 -0.09064 43 3PZ 0.00000 0.00000 0.00000 0.05973 -0.00002 44 4XX 0.00046 0.00060 -0.01539 0.00001 -0.00311 45 4YY -0.00411 -0.00490 -0.00345 0.00001 0.01274 46 4ZZ 0.00543 0.00115 0.00830 -0.00001 -0.01263 47 4XY -0.00628 -0.01555 0.00115 0.00001 0.01015 48 4XZ 0.00000 0.00000 0.00000 -0.00564 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00146 -0.00001 50 6 H 1S -0.04285 0.05384 0.13788 -0.06394 -0.07832 51 2S -0.00225 0.01223 0.05246 -0.04421 -0.05331 52 7 C 1S 0.05605 -0.15844 0.10099 -0.00001 0.01240 53 2S -0.10639 0.30440 -0.19929 0.00003 -0.02343 54 2PX 0.04025 -0.01955 -0.11101 0.00000 -0.12759 55 2PY -0.01190 0.02582 0.08108 -0.00010 -0.09163 56 2PZ 0.00000 -0.00001 -0.00001 0.06592 -0.00003 57 3S -0.08039 0.27279 -0.20811 0.00004 -0.02424 58 3PX 0.00471 0.00597 -0.03446 0.00000 -0.05699 59 3PY -0.00212 0.00865 0.03099 -0.00004 -0.03934 60 3PZ 0.00000 0.00000 -0.00001 0.02470 -0.00001 61 4XX -0.00403 -0.00089 0.00917 0.00000 0.00255 62 4YY 0.00046 0.00112 -0.00023 0.00000 -0.00569 63 4ZZ 0.00118 -0.00034 -0.00624 0.00001 0.00161 64 4XY 0.00236 -0.00050 -0.01090 0.00000 -0.00337 65 4XZ 0.00000 0.00000 0.00000 -0.00275 0.00000 66 4YZ 0.00000 0.00000 0.00000 -0.00157 0.00000 67 8 H 1S -0.04285 0.05385 0.13789 0.06376 -0.07840 68 2S -0.00225 0.01223 0.05247 0.04413 -0.05337 69 9 H 1S -0.02568 0.10422 -0.09123 -0.00003 -0.09596 70 2S -0.00070 0.02248 -0.04056 -0.00002 -0.06145 71 10 H 1S -0.02889 0.09620 -0.10331 -0.02844 0.01054 72 2S -0.00537 0.02126 -0.04226 -0.02157 0.01012 73 11 H 1S -0.02889 0.09620 -0.10330 0.02853 0.01049 74 2S -0.00538 0.02126 -0.04225 0.02162 0.01008 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.44518 -0.42124 -0.37900 -0.35666 -0.34565 1 1 N 1S 0.00004 -0.04030 -0.00331 -0.00002 0.03783 2 2S -0.00009 0.09250 0.00677 0.00006 -0.08857 3 2PX -0.00015 0.09195 -0.11980 0.00015 -0.19249 4 2PY -0.00040 0.19165 0.07566 0.00016 -0.09025 5 2PZ -0.21729 -0.00049 -0.00008 0.09823 0.00020 6 3S -0.00014 0.13456 0.00449 0.00010 -0.15299 7 3PX -0.00007 0.03670 -0.07264 0.00008 -0.10077 8 3PY -0.00023 0.13280 0.05168 0.00009 -0.06679 9 3PZ -0.10295 -0.00027 -0.00005 0.03943 0.00011 10 4XX -0.00001 0.01114 0.00244 0.00000 -0.00361 11 4YY 0.00005 -0.02054 -0.00753 -0.00002 0.01105 12 4ZZ -0.00003 0.00267 0.00476 0.00001 0.00179 13 4XY 0.00001 0.00348 0.01169 -0.00002 0.01102 14 4XZ 0.01232 0.00001 -0.00001 -0.01133 -0.00002 15 4YZ 0.01460 0.00004 0.00001 -0.00514 -0.00001 16 2 H 1S 0.11134 -0.02939 0.02397 -0.05976 0.04757 17 2S 0.07659 -0.03199 0.02084 -0.05064 0.06171 18 3 O 1S -0.00004 0.05109 -0.01663 0.00001 -0.03591 19 2S 0.00009 -0.10202 0.03869 -0.00002 0.07304 20 2PX -0.00009 0.09246 0.19751 -0.00009 0.08061 21 2PY -0.00033 0.38086 0.08561 -0.00006 -0.21017 22 2PZ 0.08383 -0.00020 -0.00007 -0.18110 0.00000 23 3S 0.00017 -0.22154 0.08182 -0.00002 0.16423 24 3PX -0.00004 0.03735 0.11330 -0.00005 0.05322 25 3PY -0.00020 0.22671 0.06104 -0.00003 -0.14425 26 3PZ 0.04840 -0.00013 -0.00005 -0.11688 0.00001 27 4XX 0.00001 -0.00678 -0.00912 0.00001 -0.01123 28 4YY -0.00003 0.02934 0.00481 -0.00001 -0.00910 29 4ZZ 0.00000 0.00035 -0.00065 0.00000 0.00210 30 4XY 0.00001 -0.00592 0.00867 -0.00001 0.01203 31 4XZ 0.01014 0.00002 0.00000 -0.00403 -0.00001 32 4YZ 0.00586 -0.00001 0.00000 -0.01088 0.00000 33 4 H 1S -0.11128 -0.02968 0.02393 0.05970 0.04763 34 2S -0.07653 -0.03221 0.02081 0.05057 0.06177 35 5 C 1S -0.00003 0.01500 0.01835 -0.00001 0.00878 36 2S 0.00005 -0.03153 -0.03813 0.00002 -0.03113 37 2PX 0.00022 -0.26668 -0.11658 0.00027 -0.24108 38 2PY 0.00014 -0.06439 -0.05914 -0.00020 0.28176 39 2PZ 0.32022 0.00023 0.00000 -0.24294 -0.00028 40 3S 0.00008 -0.03859 -0.06257 -0.00001 0.00711 41 3PX 0.00009 -0.12135 -0.03792 0.00011 -0.08474 42 3PY 0.00005 -0.02345 -0.01113 -0.00008 0.10969 43 3PZ 0.13482 0.00009 0.00000 -0.12284 -0.00013 44 4XX -0.00001 0.00880 0.01043 0.00001 -0.02058 45 4YY 0.00000 0.00212 -0.00042 -0.00001 0.01085 46 4ZZ 0.00000 -0.00494 -0.00732 0.00000 0.01592 47 4XY -0.00001 0.01121 0.01976 -0.00001 0.00501 48 4XZ 0.00161 0.00001 0.00000 0.01550 0.00001 49 4YZ 0.01062 0.00001 0.00000 -0.01604 -0.00001 50 6 H 1S -0.14352 -0.02162 -0.03799 0.13223 0.11921 51 2S -0.10419 -0.01280 -0.02897 0.11896 0.11517 52 7 C 1S 0.00002 -0.01051 0.00442 -0.00002 0.02419 53 2S -0.00003 0.01945 -0.01077 0.00003 -0.05203 54 2PX -0.00012 0.11209 0.27285 -0.00026 0.27723 55 2PY 0.00020 -0.21446 0.30793 0.00022 -0.20680 56 2PZ 0.26603 0.00035 0.00002 0.35661 0.00027 57 3S -0.00006 0.05051 -0.01119 0.00006 -0.11340 58 3PX -0.00006 0.06109 0.11975 -0.00013 0.13066 59 3PY 0.00008 -0.08416 0.14171 0.00011 -0.11704 60 3PZ 0.12460 0.00017 0.00002 0.18224 0.00014 61 4XX 0.00001 -0.00731 0.01292 0.00000 -0.00970 62 4YY 0.00000 -0.00074 0.00305 -0.00002 0.00644 63 4ZZ 0.00000 0.01125 -0.01449 0.00000 0.01171 64 4XY -0.00001 0.00214 0.02098 -0.00001 0.00562 65 4XZ -0.00440 0.00000 0.00000 0.00972 0.00001 66 4YZ -0.00954 -0.00001 -0.00001 -0.02482 -0.00002 67 8 H 1S 0.14360 -0.02142 -0.03799 -0.13237 0.11896 68 2S 0.10425 -0.01265 -0.02898 -0.11909 0.11495 69 9 H 1S -0.00002 -0.02723 0.27439 -0.00007 0.02229 70 2S 0.00000 -0.03525 0.24955 -0.00007 0.04338 71 10 H 1S -0.12515 0.09174 -0.10665 -0.20257 0.07991 72 2S -0.08817 0.06073 -0.09114 -0.17900 0.09237 73 11 H 1S 0.12502 0.09203 -0.10653 0.20247 0.08017 74 2S 0.08810 0.06094 -0.09105 0.17890 0.09262 16 17 18 19 20 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.25379 -0.25130 0.08326 0.09763 0.12771 1 1 N 1S 0.00102 -0.06399 -0.12829 0.01732 -0.01229 2 2S -0.00220 0.13787 0.19946 -0.04905 0.03369 3 2PX -0.00031 0.01950 -0.03023 -0.33447 0.23089 4 2PY -0.00837 0.51350 -0.22210 0.09735 -0.03946 5 2PZ -0.12416 -0.00248 0.00027 0.00006 0.00012 6 3S -0.00454 0.28725 1.68176 -0.00419 0.03473 7 3PX -0.00001 0.00049 -0.12903 -0.60035 0.40701 8 3PY -0.00657 0.40585 -0.51766 0.09408 -0.09330 9 3PZ -0.05532 -0.00127 0.00062 0.00017 0.00029 10 4XX 0.00010 -0.00610 -0.03975 0.02421 -0.01934 11 4YY 0.00045 -0.02773 -0.01911 -0.01094 0.01327 12 4ZZ -0.00014 0.00760 -0.02675 -0.01370 0.00924 13 4XY 0.00014 -0.00802 0.00778 -0.00018 0.00121 14 4XZ 0.02603 0.00043 -0.00001 -0.00002 0.00001 15 4YZ -0.00031 0.00004 -0.00001 0.00000 0.00000 16 2 H 1S 0.09452 -0.07923 -0.06933 -0.02636 0.01379 17 2S 0.09044 -0.06065 -1.08505 -0.27862 0.17596 18 3 O 1S 0.00056 -0.03340 0.02512 -0.07217 0.06231 19 2S -0.00074 0.04337 -0.03884 0.15332 -0.09332 20 2PX -0.00071 0.04350 0.16437 -0.18389 0.09958 21 2PY 0.00541 -0.32018 -0.10645 0.13615 -0.23071 22 2PZ 0.58758 0.00967 -0.00001 -0.00004 0.00003 23 3S -0.00390 0.23664 -0.26014 0.66713 -0.71335 24 3PX -0.00024 0.01450 0.27281 -0.22234 0.10911 25 3PY 0.00368 -0.21728 -0.11463 0.23901 -0.37661 26 3PZ 0.44318 0.00730 -0.00003 -0.00009 0.00006 27 4XX 0.00022 -0.01377 0.02401 -0.01541 0.02819 28 4YY 0.00030 -0.01756 0.00115 0.00362 0.01438 29 4ZZ 0.00010 -0.00650 0.00027 -0.01464 0.02035 30 4XY 0.00016 -0.01016 0.00180 0.00560 0.00276 31 4XZ -0.00190 -0.00002 0.00000 0.00000 0.00000 32 4YZ 0.01575 0.00026 0.00000 0.00000 0.00000 33 4 H 1S -0.09198 -0.08219 -0.06933 -0.02635 0.01372 34 2S -0.08855 -0.06352 -1.08521 -0.27888 0.17505 35 5 C 1S -0.00044 0.02701 -0.02242 -0.04640 -0.05230 36 2S 0.00100 -0.06130 0.03921 0.06150 0.09480 37 2PX -0.00174 0.10667 -0.02709 0.06028 -0.14508 38 2PY -0.00165 0.09651 -0.01717 0.20907 -0.02476 39 2PZ -0.17794 -0.00282 0.00005 -0.00001 0.00001 40 3S 0.00232 -0.14297 0.26465 0.78206 0.67733 41 3PX -0.00026 0.01451 0.07509 0.06459 -0.49988 42 3PY -0.00073 0.04461 0.09376 0.57087 0.08940 43 3PZ -0.00404 -0.00001 0.00005 -0.00007 -0.00002 44 4XX 0.00011 -0.00637 -0.01595 0.00659 -0.00890 45 4YY -0.00012 0.00635 0.00914 -0.01376 0.00733 46 4ZZ -0.00005 0.00374 0.00156 -0.01116 -0.00170 47 4XY 0.00012 -0.00774 -0.00040 0.00548 -0.01884 48 4XZ -0.01296 -0.00021 0.00000 0.00000 0.00000 49 4YZ -0.03213 -0.00052 0.00000 0.00000 0.00000 50 6 H 1S 0.14419 0.01895 0.01676 -0.02507 0.00963 51 2S 0.20204 0.06919 -0.11042 -0.68763 -0.38325 52 7 C 1S -0.00003 0.00172 0.02400 -0.06535 -0.10224 53 2S 0.00017 -0.00993 -0.04464 0.08511 0.11362 54 2PX 0.00018 -0.01234 0.03793 0.08298 0.09759 55 2PY -0.00007 0.00530 -0.04394 0.01673 -0.10322 56 2PZ 0.02863 0.00042 0.00003 0.00001 0.00004 57 3S -0.00024 0.01738 -0.26056 0.98736 1.78915 58 3PX 0.00088 -0.05544 -0.00554 0.31013 0.16689 59 3PY 0.00006 -0.00389 -0.18521 -0.01403 -0.42792 60 3PZ -0.04242 -0.00072 0.00010 0.00006 0.00012 61 4XX 0.00004 -0.00261 0.00789 -0.01242 0.00787 62 4YY -0.00003 0.00166 -0.00130 0.00242 -0.01362 63 4ZZ 0.00002 -0.00084 -0.00336 -0.00428 -0.01797 64 4XY 0.00001 -0.00077 0.00453 -0.01510 0.00715 65 4XZ 0.00366 0.00006 0.00000 0.00000 0.00000 66 4YZ -0.00782 -0.00012 0.00000 0.00000 0.00000 67 8 H 1S -0.14477 0.01432 0.01679 -0.02505 0.00962 68 2S -0.20423 0.06260 -0.11059 -0.68778 -0.38329 69 9 H 1S 0.00015 -0.00934 0.02969 -0.06787 0.05566 70 2S -0.00022 0.01349 0.26110 -0.79572 -0.38867 71 10 H 1S -0.03035 -0.00334 -0.01267 0.02045 -0.05834 72 2S -0.08305 0.00996 -0.01352 -0.32987 -1.01607 73 11 H 1S 0.03043 -0.00241 -0.01268 0.02043 -0.05833 74 2S 0.08266 0.01260 -0.01366 -0.33005 -1.01609 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15259 0.16156 0.16850 0.18033 0.20438 1 1 N 1S 0.00001 0.00002 -0.00183 0.02562 0.00002 2 2S 0.00001 -0.00001 0.03290 -0.05197 -0.00006 3 2PX 0.00020 0.00025 0.18520 -0.13855 -0.00015 4 2PY 0.00044 0.00021 0.04913 0.05589 0.00005 5 2PZ 0.40026 0.16333 -0.00056 -0.00005 0.07552 6 3S -0.00018 -0.00041 -0.15769 -0.25070 -0.00002 7 3PX 0.00042 0.00043 0.31624 -0.29752 -0.00026 8 3PY 0.00097 0.00037 0.01501 0.12809 0.00011 9 3PZ 0.92732 0.29984 -0.00112 -0.00009 0.09382 10 4XX 0.00001 0.00000 -0.00014 0.01554 0.00000 11 4YY -0.00002 0.00000 0.00838 -0.00012 0.00000 12 4ZZ 0.00002 0.00002 0.01179 -0.00743 -0.00001 13 4XY 0.00000 -0.00001 -0.00335 -0.00385 0.00000 14 4XZ 0.00652 -0.00473 0.00001 -0.00001 -0.00977 15 4YZ -0.00987 -0.00770 0.00002 0.00000 -0.00219 16 2 H 1S 0.10135 0.00289 0.01940 -0.01345 -0.02235 17 2S 1.30518 0.44284 0.26385 0.00864 0.14505 18 3 O 1S 0.00000 0.00002 0.02970 -0.02203 0.00003 19 2S -0.00002 -0.00007 -0.05743 0.00718 -0.00001 20 2PX 0.00005 0.00006 0.07270 -0.20658 -0.00026 21 2PY 0.00000 -0.00006 -0.08974 0.06479 -0.00014 22 2PZ -0.00946 -0.03369 0.00006 -0.00004 -0.12165 23 3S 0.00013 -0.00013 -0.31892 0.42741 -0.00064 24 3PX 0.00012 0.00011 0.09368 -0.19991 -0.00052 25 3PY -0.00004 -0.00016 -0.19919 0.15875 -0.00032 26 3PZ -0.02184 -0.11744 0.00018 -0.00005 -0.20670 27 4XX -0.00001 -0.00001 0.00462 -0.00520 0.00001 28 4YY 0.00001 0.00001 0.00759 -0.00756 0.00002 29 4ZZ -0.00003 -0.00001 0.00236 -0.02036 0.00003 30 4XY 0.00000 0.00000 -0.00122 0.00114 0.00001 31 4XZ -0.00797 0.00289 0.00001 0.00000 0.01098 32 4YZ 0.00911 0.00471 -0.00001 -0.00001 -0.00081 33 4 H 1S -0.10133 -0.00280 0.01959 -0.01343 0.02232 34 2S -1.30479 -0.44194 0.26673 0.00883 -0.14539 35 5 C 1S -0.00004 -0.00011 -0.12133 -0.00552 -0.00003 36 2S 0.00004 0.00012 0.12915 0.02962 0.00004 37 2PX 0.00003 0.00002 0.01851 -0.03625 -0.00023 38 2PY 0.00011 0.00026 0.17270 0.00656 -0.00009 39 2PZ -0.12648 0.27091 -0.00021 0.00000 0.36349 40 3S 0.00075 0.00204 2.12688 0.00299 0.00025 41 3PX 0.00013 0.00019 0.10781 0.03741 -0.00073 42 3PY 0.00044 0.00079 0.45636 0.45364 -0.00059 43 3PZ -0.34772 0.60179 -0.00037 -0.00005 1.26194 44 4XX 0.00001 -0.00001 -0.00970 -0.00715 0.00001 45 4YY 0.00000 -0.00001 -0.00676 0.00632 -0.00002 46 4ZZ -0.00001 -0.00001 -0.01197 -0.00464 0.00002 47 4XY 0.00000 0.00000 0.00144 -0.01668 -0.00002 48 4XZ -0.00936 0.01706 -0.00002 0.00000 -0.00948 49 4YZ 0.00602 -0.01194 0.00001 0.00000 -0.00042 50 6 H 1S -0.03017 0.06727 -0.05289 -0.00808 0.01811 51 2S -0.40797 0.86482 -1.19595 -0.18786 1.21827 52 7 C 1S 0.00009 0.00012 0.09425 0.01189 0.00000 53 2S -0.00010 -0.00013 -0.09495 -0.00662 0.00003 54 2PX -0.00011 -0.00012 -0.01982 -0.26652 -0.00002 55 2PY 0.00010 0.00011 0.06461 -0.31285 0.00008 56 2PZ -0.06447 0.30461 -0.00036 -0.00003 -0.25532 57 3S -0.00151 -0.00210 -1.59857 -0.23116 -0.00009 58 3PX -0.00030 -0.00022 0.09702 -0.82968 0.00015 59 3PY 0.00014 -0.00001 -0.08703 -1.06553 0.00037 60 3PZ -0.15196 0.84107 -0.00100 -0.00009 -1.20879 61 4XX 0.00000 0.00001 0.01011 0.00705 0.00001 62 4YY 0.00001 0.00003 0.01228 0.00719 -0.00002 63 4ZZ 0.00001 -0.00001 -0.00038 -0.00769 0.00001 64 4XY 0.00000 -0.00001 -0.00677 0.00686 0.00000 65 4XZ 0.00755 -0.01235 0.00001 0.00000 -0.01958 66 4YZ -0.00545 0.01569 -0.00002 -0.00001 -0.00814 67 8 H 1S 0.03005 -0.06741 -0.05279 -0.00806 -0.01806 68 2S 0.40664 -0.86738 -1.19484 -0.18782 -1.21785 69 9 H 1S 0.00000 0.00004 0.01547 0.08863 0.00003 70 2S 0.00058 0.00114 0.52127 1.85732 -0.00049 71 10 H 1S -0.02995 0.07903 0.01202 -0.02869 -0.05033 72 2S -0.23880 1.08269 0.63837 -0.62137 -1.09276 73 11 H 1S 0.03002 -0.07899 0.01217 -0.02864 0.05033 74 2S 0.24047 -1.08116 0.64082 -0.62050 1.09355 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.20868 0.25328 0.53608 0.55557 0.56666 1 1 N 1S -0.01597 -0.00092 0.00731 0.00000 -0.00861 2 2S 0.06191 0.02144 -0.18424 0.00003 0.02984 3 2PX 0.22536 -0.00377 -0.18492 -0.00001 0.15054 4 2PY -0.02715 0.07560 -0.11394 0.00004 0.04039 5 2PZ -0.00001 0.00007 0.00001 0.03820 -0.00016 6 3S 0.01278 -0.15053 0.46352 -0.00005 -0.01366 7 3PX 0.39484 -0.03619 0.32430 0.00002 -0.10944 8 3PY -0.05263 0.16828 -0.07752 -0.00001 0.03212 9 3PZ -0.00004 0.00011 0.00023 -0.03497 0.00003 10 4XX -0.00509 -0.00229 -0.00421 0.00001 -0.02836 11 4YY -0.00526 -0.00198 -0.02595 0.00001 0.03280 12 4ZZ 0.01543 0.00437 -0.04145 0.00000 -0.01584 13 4XY 0.00133 -0.01494 0.01116 -0.00001 -0.01781 14 4XZ 0.00000 0.00000 0.00002 -0.00373 -0.00002 15 4YZ 0.00001 0.00000 0.00002 0.00844 -0.00003 16 2 H 1S 0.04833 -0.02211 0.04406 0.00470 -0.04724 17 2S 0.23269 0.07194 -0.07318 -0.00154 0.07261 18 3 O 1S -0.05148 0.01579 -0.00637 0.00000 0.00398 19 2S 0.03323 0.01046 0.08500 -0.00001 -0.20514 20 2PX 0.37051 -0.13005 -0.01398 -0.00002 -0.17620 21 2PY 0.16294 -0.02087 0.03626 -0.00002 -0.25435 22 2PZ -0.00010 0.00002 -0.00008 -0.11726 0.00008 23 3S 0.89023 -0.34367 -0.12826 0.00002 1.11743 24 3PX 0.71299 -0.40240 0.38543 -0.00001 0.26806 25 3PY 0.41419 -0.01736 -0.18192 0.00002 0.24671 26 3PZ -0.00020 0.00000 0.00000 -0.00633 -0.00004 27 4XX -0.01602 0.02165 0.00397 -0.00001 0.04855 28 4YY -0.02577 0.00110 0.01943 -0.00001 -0.01138 29 4ZZ -0.03669 0.02122 0.01927 0.00000 -0.11706 30 4XY -0.00314 0.00074 0.02399 0.00001 0.09518 31 4XZ 0.00001 0.00000 -0.00001 0.02256 -0.00001 32 4YZ 0.00000 0.00001 0.00001 -0.01018 -0.00003 33 4 H 1S 0.04837 -0.02206 0.04367 -0.00468 -0.04700 34 2S 0.23252 0.07120 -0.07293 0.00154 0.07249 35 5 C 1S 0.06123 -0.09143 0.03508 0.00000 -0.03357 36 2S -0.08681 0.09504 -0.00238 0.00001 0.41411 37 2PX 0.32695 0.29874 0.29475 -0.00003 -0.47456 38 2PY 0.17860 -0.28509 -0.31171 -0.00002 -0.78980 39 2PZ 0.00022 0.00005 0.00001 -0.20564 0.00019 40 3S -0.73640 1.78927 0.18549 -0.00002 -0.84829 41 3PX 1.06932 1.12835 -0.41854 0.00009 0.65671 42 3PY 0.89549 -1.27740 0.93813 -0.00005 1.62711 43 3PZ 0.00073 0.00022 0.00003 0.28247 -0.00045 44 4XX -0.00826 -0.01553 0.10015 -0.00001 -0.04120 45 4YY 0.02192 -0.00838 0.01977 -0.00003 0.00027 46 4ZZ -0.01926 0.01858 -0.07007 0.00003 0.00153 47 4XY 0.02452 0.00633 -0.06304 0.00001 -0.04464 48 4XZ -0.00001 0.00000 0.00002 0.04470 0.00000 49 4YZ -0.00001 0.00001 -0.00003 -0.06470 0.00000 50 6 H 1S -0.01850 0.04967 -0.13212 0.29078 -0.12797 51 2S 0.02605 0.33942 -0.08035 -0.03390 -0.20269 52 7 C 1S -0.00822 0.07351 -0.00311 0.00000 0.00669 53 2S -0.02336 -0.03906 0.10452 -0.00001 -0.10920 54 2PX 0.08859 0.19543 -0.48869 0.00006 0.18805 55 2PY -0.13441 -0.18794 0.51719 -0.00018 0.00892 56 2PZ -0.00018 0.00007 -0.00013 -0.60916 -0.00004 57 3S 0.25992 -1.50914 0.38946 -0.00006 0.36668 58 3PX 0.00481 1.63639 0.55538 -0.00004 -0.52046 59 3PY -0.64887 -0.77583 -0.88982 0.00032 -0.10726 60 3PZ -0.00078 0.00027 0.00015 1.17106 0.00011 61 4XX -0.01135 0.03136 0.06603 0.00000 0.01883 62 4YY 0.01703 -0.00984 0.01513 0.00005 -0.01079 63 4ZZ -0.01070 -0.00882 -0.04652 -0.00005 -0.00762 64 4XY -0.01298 -0.02741 -0.03562 0.00001 -0.00421 65 4XZ -0.00001 0.00001 0.00000 -0.02108 0.00001 66 4YZ -0.00001 0.00000 -0.00001 0.10592 0.00000 67 8 H 1S -0.01852 0.04967 -0.13225 -0.29075 -0.12793 68 2S 0.02434 0.33948 -0.08048 0.03392 -0.20261 69 9 H 1S -0.06062 -0.05623 -0.04014 0.00004 -0.05950 70 2S 0.14130 -0.06657 0.04144 -0.00001 0.00688 71 10 H 1S 0.00378 -0.05985 -0.15782 0.41033 0.05464 72 2S -0.42831 -0.25517 -0.10414 0.11088 0.04191 73 11 H 1S 0.00385 -0.05985 -0.15786 -0.41035 0.05463 74 2S -0.42656 -0.25534 -0.10405 -0.11086 0.04187 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.58881 0.64667 0.65199 0.67714 0.77335 1 1 N 1S -0.01171 -0.01023 0.00000 -0.01555 -0.00001 2 2S -0.06129 -0.12413 -0.00008 0.23848 -0.00032 3 2PX -0.17588 -0.48358 -0.00050 0.24114 -0.00093 4 2PY 0.11570 0.67006 0.00049 0.30500 -0.00137 5 2PZ -0.00006 -0.00032 -0.17946 -0.00044 0.09337 6 3S 0.29422 0.71561 0.00053 -0.31374 0.00015 7 3PX 0.50281 1.20772 0.00105 -0.24425 0.00160 8 3PY -0.17667 -0.85893 -0.00030 -0.19232 0.00141 9 3PZ 0.00003 -0.00024 0.61246 0.00054 -0.67202 10 4XX -0.04218 0.03913 0.00009 0.03764 -0.00027 11 4YY -0.01589 -0.02356 0.00013 0.02245 -0.00025 12 4ZZ 0.00983 0.01819 -0.00013 0.04478 0.00021 13 4XY 0.02036 -0.02753 0.00007 -0.01902 -0.00023 14 4XZ 0.00000 -0.00007 0.06911 0.00002 -0.10870 15 4YZ 0.00002 -0.00004 0.08506 0.00004 -0.10635 16 2 H 1S 0.08900 0.17125 0.39520 -0.02101 -0.56403 17 2S -0.04565 -0.08140 -0.09773 0.04192 0.26251 18 3 O 1S 0.00512 0.00814 0.00002 -0.01031 0.00001 19 2S 0.15601 -0.02239 0.00005 -0.01552 -0.00069 20 2PX 0.18238 -0.21596 -0.00022 0.02710 -0.00002 21 2PY -0.16261 0.20327 0.00006 -0.06111 0.00034 22 2PZ 0.00006 0.00026 -0.33537 -0.00029 0.02867 23 3S -0.69626 -0.52853 -0.00080 0.38029 0.00106 24 3PX -0.02991 0.64143 0.00045 -0.06045 -0.00012 25 3PY -0.11149 -0.26383 -0.00047 0.31142 -0.00043 26 3PZ 0.00003 0.00020 -0.15359 -0.00021 -0.07213 27 4XX -0.02438 -0.14605 -0.00008 -0.00053 -0.00028 28 4YY 0.07859 0.00652 0.00003 0.02534 -0.00027 29 4ZZ 0.07346 0.03371 0.00005 -0.03744 -0.00012 30 4XY 0.04725 0.08496 0.00007 -0.01349 0.00010 31 4XZ -0.00001 0.00000 0.00074 0.00003 0.02631 32 4YZ 0.00000 -0.00001 0.01578 -0.00002 -0.04673 33 4 H 1S 0.08902 0.17222 -0.39499 -0.02109 0.56385 34 2S -0.04566 -0.08165 0.09741 0.04168 -0.26113 35 5 C 1S 0.00064 -0.00441 -0.00005 0.03714 -0.00005 36 2S -0.02768 -0.00528 0.00017 -0.24429 0.00012 37 2PX -0.21000 -0.05780 0.00053 -0.64440 -0.00081 38 2PY 0.05328 -0.06920 -0.00042 0.23334 0.00043 39 2PZ 0.00001 0.00039 -0.48286 -0.00069 -0.72510 40 3S 0.47688 -0.06930 -0.00051 0.67070 0.00058 41 3PX 0.15499 0.40386 -0.00096 1.44562 0.00257 42 3PY -0.59762 0.27164 0.00102 -0.62669 -0.00053 43 3PZ 0.00008 -0.00137 1.63900 0.00208 1.64887 44 4XX 0.06659 0.01030 -0.00003 -0.00108 0.00019 45 4YY -0.01970 -0.02382 -0.00006 -0.00594 -0.00006 46 4ZZ -0.01851 0.00313 0.00004 -0.00083 -0.00007 47 4XY -0.00610 0.01873 0.00009 -0.06420 0.00008 48 4XZ 0.00000 0.00000 -0.00200 0.00001 0.02164 49 4YZ 0.00000 0.00006 -0.06575 -0.00008 -0.02799 50 6 H 1S -0.09827 -0.02767 0.25650 0.21415 -0.04907 51 2S 0.13511 -0.03048 0.50603 0.21921 0.66683 52 7 C 1S -0.01150 0.00856 0.00005 -0.03869 -0.00004 53 2S 0.12600 -0.00080 -0.00028 0.23706 0.00013 54 2PX -0.53235 0.23361 0.00079 -0.50891 0.00034 55 2PY -0.41895 0.01773 -0.00043 0.42125 0.00035 56 2PZ 0.00007 -0.00034 0.44314 0.00043 0.36016 57 3S -0.35103 -0.20943 0.00047 -0.77769 -0.00138 58 3PX 1.17912 -0.27063 -0.00126 1.06346 0.00056 59 3PY 0.99892 -0.26931 0.00067 -0.97601 -0.00171 60 3PZ -0.00017 0.00106 -1.30431 -0.00132 -1.07018 61 4XX -0.06489 0.01330 0.00003 -0.03131 -0.00010 62 4YY -0.02860 0.02306 -0.00001 0.00723 0.00007 63 4ZZ 0.09085 -0.02253 0.00000 0.00506 -0.00001 64 4XY -0.06154 0.02581 -0.00006 0.07402 -0.00002 65 4XZ 0.00002 0.00003 -0.05004 -0.00008 -0.04699 66 4YZ 0.00005 0.00000 -0.02350 -0.00003 -0.00941 67 8 H 1S -0.09828 -0.02723 -0.25689 0.21363 0.04782 68 2S 0.13514 -0.02965 -0.50658 0.21804 -0.66550 69 9 H 1S -0.47249 0.10645 0.00001 0.04959 -0.00043 70 2S -0.30562 0.06374 0.00013 -0.17224 0.00056 71 10 H 1S 0.18021 -0.05295 -0.04019 -0.14972 0.05289 72 2S 0.06525 -0.00140 -0.43652 -0.23550 -0.44137 73 11 H 1S 0.18015 -0.05298 0.04046 -0.14965 -0.05343 74 2S 0.06521 -0.00207 0.43709 -0.23442 0.44052 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.79317 0.85361 0.86097 0.88925 0.89235 1 1 N 1S -0.01517 0.04410 0.00004 0.00002 0.00880 2 2S -0.01791 -0.40748 -0.00023 -0.00033 -0.05682 3 2PX -0.33668 0.09398 -0.00010 0.00019 0.09249 4 2PY -0.43824 -0.16199 -0.00068 -0.00058 0.10491 5 2PZ 0.00039 0.00074 -0.48314 -0.75087 -0.00034 6 3S -0.06939 0.52896 0.00021 0.00072 -0.00891 7 3PX 0.60524 0.29772 0.00048 -0.00029 -0.23054 8 3PY 0.67562 0.41203 0.00108 0.00107 -0.04447 9 3PZ 0.00073 -0.00102 0.63272 1.28960 0.00048 10 4XX -0.05392 -0.08568 -0.00010 -0.00002 -0.02208 11 4YY 0.00666 -0.15021 -0.00020 -0.00011 -0.03001 12 4ZZ -0.02221 0.09144 0.00023 0.00002 0.02439 13 4XY -0.04498 -0.00028 -0.00011 -0.00003 0.02290 14 4XZ 0.00031 0.00019 -0.08177 -0.05959 -0.00003 15 4YZ 0.00023 0.00037 -0.03508 -0.00633 0.00004 16 2 H 1S -0.14898 0.65144 -0.33446 -0.22462 0.13444 17 2S 0.33278 -0.32952 0.70152 0.91260 -0.16936 18 3 O 1S 0.00524 -0.01258 -0.00001 0.00000 0.00812 19 2S -0.40175 0.24714 0.00030 -0.00014 0.05135 20 2PX -0.03272 -0.28569 -0.00018 -0.00012 0.02548 21 2PY 0.18394 -0.36559 -0.00023 0.00015 -0.08675 22 2PZ -0.00024 0.00021 0.02356 0.04643 0.00006 23 3S 0.62853 -0.16236 -0.00030 0.00025 -0.21501 24 3PX -0.10182 0.30955 0.00018 -0.00002 -0.32033 25 3PY -0.22194 0.47715 0.00029 -0.00031 0.12735 26 3PZ 0.00034 -0.00017 0.00364 -0.28400 -0.00013 27 4XX -0.15751 0.06233 0.00011 -0.00005 0.00930 28 4YY -0.10984 0.08222 0.00008 -0.00002 0.03634 29 4ZZ -0.10199 0.08012 0.00008 -0.00007 0.03917 30 4XY 0.02829 -0.01240 0.00001 -0.00005 -0.02488 31 4XZ -0.00008 -0.00003 0.08147 0.02704 0.00003 32 4YZ 0.00013 0.00001 0.04165 0.00620 0.00000 33 4 H 1S -0.15160 0.65017 0.33553 0.22518 0.13463 34 2S 0.33402 -0.32769 -0.70195 -0.91370 -0.16999 35 5 C 1S -0.03035 -0.01674 0.00000 -0.00002 -0.00421 36 2S -0.08031 0.14243 0.00027 -0.00020 0.10945 37 2PX -0.51261 -0.17041 -0.00003 -0.00006 0.04925 38 2PY 0.34112 0.20601 0.00031 0.00016 0.07518 39 2PZ 0.00142 -0.00033 0.63210 -0.27399 -0.00002 40 3S 0.66570 -0.42046 -0.00078 0.00034 -0.15143 41 3PX 1.46509 0.79694 0.00042 -0.00008 -0.05591 42 3PY -0.56345 -0.31871 -0.00058 -0.00020 -0.40421 43 3PZ -0.00312 0.00053 -1.02660 0.67106 0.00010 44 4XX 0.08780 -0.01479 0.00000 0.00004 0.05544 45 4YY -0.04229 -0.03982 -0.00006 0.00001 -0.07572 46 4ZZ -0.04820 0.02622 0.00009 -0.00007 0.04265 47 4XY 0.03885 -0.05860 -0.00004 -0.00003 0.03396 48 4XZ -0.00005 0.00002 0.01125 -0.07475 -0.00002 49 4YZ 0.00001 0.00010 -0.16688 0.04386 0.00003 50 6 H 1S -0.33956 -0.09246 0.51227 -0.10016 0.02157 51 2S 0.34400 0.27521 -1.14222 0.60195 0.23211 52 7 C 1S -0.03329 -0.00403 0.00001 -0.00005 0.01236 53 2S 0.06750 -0.03857 -0.00005 0.00014 0.05701 54 2PX 0.16369 0.05497 0.00000 0.00009 0.40700 55 2PY 0.14278 -0.04617 -0.00005 -0.00051 0.77924 56 2PZ -0.00061 -0.00017 0.36154 -0.58804 -0.00028 57 3S -0.74029 -0.29042 -0.00012 -0.00015 -0.28238 58 3PX 0.44556 0.13180 0.00007 0.00026 -0.65394 59 3PY -0.83517 -0.21272 -0.00008 0.00076 -1.22718 60 3PZ 0.00196 0.00036 -0.63165 0.86635 0.00045 61 4XX -0.05687 0.01104 0.00003 0.00005 -0.11667 62 4YY 0.03385 0.01026 0.00002 -0.00008 -0.00641 63 4ZZ -0.00989 -0.04038 -0.00006 0.00001 0.13667 64 4XY -0.00292 0.03923 0.00003 0.00000 -0.13043 65 4XZ 0.00007 0.00002 -0.05424 0.03832 0.00004 66 4YZ -0.00001 -0.00004 0.04625 -0.11677 0.00004 67 8 H 1S -0.34011 -0.09193 -0.51236 0.09967 0.02155 68 2S 0.34710 0.27418 1.14288 -0.60163 0.23208 69 9 H 1S -0.30748 0.12690 0.00025 -0.00027 -0.66771 70 2S 0.29643 -0.15879 -0.00032 -0.00024 1.69842 71 10 H 1S -0.21398 -0.14459 0.14700 -0.41140 0.44420 72 2S -0.25530 0.04535 -0.56199 0.92747 -0.81354 73 11 H 1S -0.21370 -0.14442 -0.14721 0.41045 0.44425 74 2S -0.25677 0.04480 0.56227 -0.92660 -0.81371 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92395 0.92878 0.94674 0.98288 1.04612 1 1 N 1S 0.00067 0.00001 0.01478 -0.00905 0.00930 2 2S 0.30801 0.00219 -0.34157 -0.67970 0.36099 3 2PX -0.49365 -0.00377 0.00081 0.34734 -0.04163 4 2PY -0.33483 -0.00296 -0.17264 0.14664 0.02570 5 2PZ 0.00336 -0.46772 0.00031 -0.00004 0.00002 6 3S -0.88964 -0.00648 0.57373 1.56805 -0.60757 7 3PX 1.07179 0.00834 0.16723 -0.64488 -0.03146 8 3PY 0.64464 0.00591 0.31910 -0.21113 -0.33075 9 3PZ -0.00704 1.02475 -0.00053 0.00000 -0.00039 10 4XX -0.04322 -0.00034 -0.06221 -0.13894 0.25023 11 4YY 0.06539 0.00054 -0.06041 -0.10269 0.02248 12 4ZZ 0.10015 0.00068 -0.00895 -0.10281 -0.03369 13 4XY -0.06924 -0.00051 -0.01130 0.02028 0.04808 14 4XZ 0.00012 -0.00088 0.00005 -0.00001 -0.00012 15 4YZ -0.00006 0.02831 0.00011 0.00000 -0.00026 16 2 H 1S -0.05771 0.03562 0.19524 0.16751 -0.17910 17 2S 0.64961 0.48326 -0.16997 -0.74059 0.26141 18 3 O 1S 0.00329 0.00003 0.00151 -0.00243 0.00593 19 2S 0.24524 0.00176 -0.08693 -0.40887 -0.05249 20 2PX 0.04432 0.00026 -0.03290 0.07197 -0.38960 21 2PY -0.08820 -0.00045 0.26890 0.33142 -0.25167 22 2PZ -0.00166 0.23313 -0.00006 -0.00029 -0.00030 23 3S -0.43166 -0.00327 -0.13646 0.65160 -0.10630 24 3PX -0.05209 -0.00051 -0.06883 -0.21378 0.72310 25 3PY 0.08726 0.00025 -0.51711 -0.44292 0.31456 26 3PZ 0.00238 -0.35400 0.00016 0.00039 0.00054 27 4XX 0.09873 0.00072 -0.04671 -0.15648 0.01263 28 4YY 0.02791 0.00018 -0.06126 -0.09486 -0.01518 29 4ZZ 0.09067 0.00065 -0.00772 -0.12639 0.01863 30 4XY 0.06361 0.00046 -0.01440 0.01253 -0.11204 31 4XZ 0.00029 -0.04259 0.00003 0.00001 0.00003 32 4YZ 0.00035 -0.03531 0.00004 -0.00002 -0.00006 33 4 H 1S -0.05759 -0.03627 0.19499 0.16750 -0.17848 34 2S 0.65557 -0.47360 -0.16934 -0.74011 0.26123 35 5 C 1S 0.01735 0.00012 0.02041 -0.02001 -0.05006 36 2S 0.08975 0.00019 -1.16711 0.01619 -0.84098 37 2PX -0.14163 -0.00127 -0.11207 -0.09001 0.08703 38 2PY -0.07738 -0.00059 -0.47514 0.07745 0.04193 39 2PZ 0.00126 -0.17316 0.00021 0.00006 0.00003 40 3S 0.09734 0.00206 2.89860 0.10972 1.09154 41 3PX 0.93298 0.00758 0.15119 0.01167 -0.55500 42 3PY -0.24819 -0.00214 0.52603 -0.17051 0.55897 43 3PZ -0.00081 0.14770 -0.00022 -0.00021 -0.00051 44 4XX -0.03041 -0.00023 -0.10173 0.02977 -0.12740 45 4YY -0.00422 -0.00003 -0.04796 0.01351 -0.06834 46 4ZZ 0.06906 0.00048 0.04995 -0.03599 -0.02017 47 4XY 0.02672 0.00024 0.02478 0.07861 -0.06565 48 4XZ -0.00029 0.02795 0.00000 -0.00001 0.00000 49 4YZ -0.00101 0.14453 -0.00005 -0.00005 0.00001 50 6 H 1S 0.26237 -0.42130 0.52781 -0.19917 -0.17428 51 2S -0.04380 0.59359 -1.26112 0.23041 -0.46892 52 7 C 1S 0.05188 0.00037 -0.02671 0.01790 -0.03932 53 2S -0.47327 -0.00397 0.07007 -0.98443 -1.24840 54 2PX -0.22119 -0.00169 0.06354 -0.31624 -0.05641 55 2PY 0.22837 0.00180 -0.05280 0.05581 0.01525 56 2PZ -0.00364 0.40493 -0.00002 -0.00001 0.00001 57 3S 0.29358 0.00271 -0.44941 2.13773 3.15955 58 3PX 0.37963 0.00340 0.24781 0.64524 0.33466 59 3PY -0.59639 -0.00480 0.05224 -0.11156 0.10759 60 3PZ 0.00368 -0.35090 -0.00010 -0.00001 0.00008 61 4XX -0.08809 -0.00073 -0.03910 -0.08689 -0.06517 62 4YY 0.02008 0.00022 -0.04111 -0.02235 -0.11301 63 4ZZ 0.01072 -0.00002 0.05133 -0.02051 -0.01047 64 4XY 0.07224 0.00059 0.01705 0.03852 0.01544 65 4XZ -0.00032 0.04652 -0.00003 -0.00002 0.00002 66 4YZ -0.00144 0.17854 -0.00001 -0.00003 0.00002 67 8 H 1S 0.25613 0.42523 0.52743 -0.19939 -0.17423 68 2S -0.03564 -0.59457 -1.26047 0.23101 -0.46853 69 9 H 1S 0.51934 0.00388 -0.30935 0.33159 -0.22258 70 2S -0.37849 -0.00322 0.11737 -0.94915 -0.74446 71 10 H 1S 0.44241 0.55724 -0.08166 0.29410 -0.00545 72 2S -0.57914 -0.80914 0.08243 -0.75892 -0.70171 73 11 H 1S 0.45145 -0.55062 -0.08145 0.29422 -0.00545 74 2S -0.59292 0.79971 0.08230 -0.75902 -0.70184 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.06136 1.16157 1.28175 1.41836 1.43360 1 1 N 1S -0.00002 -0.03903 -0.04995 0.03195 0.00001 2 2S -0.00064 -0.59175 -0.73364 0.52222 0.00020 3 2PX -0.00015 -0.08666 -0.04351 0.03886 0.00000 4 2PY -0.00022 0.12562 0.11872 -0.01715 -0.00018 5 2PZ -0.15746 -0.00018 -0.00005 0.00024 -0.10113 6 3S 0.00129 1.04378 2.23740 -1.54615 -0.00043 7 3PX 0.00043 -0.45868 0.48210 -0.23198 0.00025 8 3PY 0.00018 -0.33392 -0.63296 0.38692 0.00034 9 3PZ -0.07723 0.00071 0.00044 -0.00072 0.11703 10 4XX -0.00027 -0.20235 -0.27502 0.15049 0.00025 11 4YY -0.00023 -0.02870 0.15872 0.01855 -0.00030 12 4ZZ 0.00014 -0.14691 -0.24912 0.03958 0.00012 13 4XY -0.00004 0.11375 -0.08705 0.13867 0.00033 14 4XZ 0.02321 -0.00008 -0.00001 -0.00053 0.20495 15 4YZ -0.14003 -0.00017 -0.00033 0.00042 -0.24683 16 2 H 1S -0.17020 -0.22762 -0.22577 0.17324 -0.02617 17 2S 0.30237 -0.34864 -0.25258 0.19370 0.11434 18 3 O 1S 0.00000 -0.00948 0.05479 0.01586 0.00001 19 2S 0.00024 -0.16771 0.92451 0.38245 0.00021 20 2PX 0.00019 0.39202 0.06865 0.29590 0.00004 21 2PY -0.00039 -0.48879 0.03777 0.06780 0.00006 22 2PZ -0.84939 0.00045 0.00013 -0.00017 0.03515 23 3S -0.00052 0.09508 -2.55397 -0.59941 -0.00009 24 3PX -0.00016 -0.83459 0.36792 -1.02324 -0.00002 25 3PY 0.00059 0.76846 -0.26102 -0.30815 -0.00024 26 3PZ 1.31921 -0.00083 -0.00023 0.00049 -0.03001 27 4XX 0.00004 -0.13362 0.52003 -0.00660 -0.00024 28 4YY 0.00000 -0.09300 0.12703 0.41920 0.00056 29 4ZZ 0.00015 0.10348 0.16843 -0.09929 -0.00015 30 4XY 0.00007 0.06662 0.14276 -0.00850 -0.00020 31 4XZ -0.05803 -0.00005 -0.00011 0.00063 -0.38593 32 4YZ -0.08019 0.00009 0.00000 -0.00016 -0.20503 33 4 H 1S 0.17038 -0.22761 -0.22582 0.17327 0.02639 34 2S -0.30277 -0.34883 -0.25245 0.19422 -0.11402 35 5 C 1S 0.00002 -0.05789 0.04324 0.02964 0.00007 36 2S 0.00008 -1.01413 0.39163 0.27437 0.00088 37 2PX -0.00005 0.02848 -0.08750 -0.02504 -0.00007 38 2PY 0.00002 -0.05916 0.16106 -0.15592 -0.00015 39 2PZ 0.15716 -0.00005 -0.00006 0.00002 0.05437 40 3S 0.00010 2.80164 -1.50229 -1.02622 -0.00287 41 3PX 0.00079 0.77676 -0.71540 -1.03326 -0.00047 42 3PY -0.00053 -0.10998 -0.12557 0.00788 0.00013 43 3PZ -1.17961 0.00057 0.00031 -0.00055 0.05970 44 4XX 0.00003 0.00674 -0.10038 0.26371 0.00040 45 4YY 0.00001 -0.16773 0.18489 -0.35015 -0.00054 46 4ZZ 0.00002 0.01589 -0.01608 0.14059 0.00024 47 4XY 0.00000 0.06568 0.01910 0.17905 0.00028 48 4XZ -0.04642 0.00003 0.00009 -0.00051 0.55225 49 4YZ 0.09968 -0.00001 -0.00007 0.00000 0.08042 50 6 H 1S -0.19510 -0.14311 0.10290 0.13446 0.05530 51 2S -0.32492 -0.40297 0.14105 0.03395 -0.04162 52 7 C 1S 0.00002 0.02210 -0.07595 -0.07494 -0.00006 53 2S 0.00068 0.22422 -0.84975 -1.04669 -0.00086 54 2PX 0.00012 0.15252 0.09344 0.11732 0.00004 55 2PY 0.00003 0.06414 0.05727 -0.06050 -0.00013 56 2PZ 0.02597 -0.00005 -0.00003 0.00009 -0.07912 57 3S -0.00214 -1.61811 2.74069 3.14868 0.00282 58 3PX -0.00018 0.09477 -0.48724 -0.77441 -0.00072 59 3PY -0.00023 -0.90494 0.21853 0.00749 0.00013 60 3PZ 0.52733 0.00001 -0.00021 0.00035 -0.20694 61 4XX 0.00001 -0.09076 -0.00089 -0.22014 -0.00024 62 4YY 0.00011 0.17502 -0.13845 0.26250 0.00033 63 4ZZ -0.00003 -0.06999 0.00483 -0.17727 -0.00020 64 4XY 0.00004 0.02672 0.03443 -0.12674 -0.00030 65 4XZ 0.10178 -0.00010 -0.00010 0.00040 -0.43867 66 4YZ 0.02132 -0.00009 0.00003 -0.00018 0.00311 67 8 H 1S 0.19544 -0.14333 0.10277 0.13473 -0.05454 68 2S 0.32498 -0.40323 0.14093 0.03428 0.04219 69 9 H 1S 0.00015 0.27295 -0.34990 -0.08712 -0.00004 70 2S 0.00052 0.34612 -0.14499 -0.14406 -0.00022 71 10 H 1S 0.11176 -0.03639 -0.27047 -0.35177 -0.13903 72 2S 0.14988 -0.02364 -0.29581 -0.38126 -0.03673 73 11 H 1S -0.11186 -0.03627 -0.27037 -0.35203 0.13848 74 2S -0.14913 -0.02354 -0.29574 -0.38149 0.03619 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.53467 1.53615 1.61557 1.73056 1.88401 1 1 N 1S -0.00223 -0.07227 0.01717 -0.00414 -0.02860 2 2S -0.02820 -0.91559 0.24716 -0.16573 -0.49575 3 2PX -0.00171 -0.05367 0.12646 -0.16522 -0.10598 4 2PY -0.00225 -0.07555 -0.03729 -0.05392 0.08128 5 2PZ -0.02251 0.00069 0.00005 0.00000 0.00000 6 3S 0.09186 2.99581 -0.26389 -0.12463 1.39548 7 3PX 0.02229 0.74600 0.32503 -0.02757 0.29679 8 3PY -0.02215 -0.70923 0.17014 0.24813 -0.46141 9 3PZ -0.20632 0.00709 -0.00077 0.00008 0.00016 10 4XX 0.00262 0.08908 0.13832 0.21693 0.00827 11 4YY -0.00018 0.02527 0.30858 -0.26646 -0.36394 12 4ZZ -0.01353 -0.47193 -0.30997 -0.01623 0.18684 13 4XY 0.00766 0.25395 0.19170 0.30292 -0.43919 14 4XZ 0.45899 -0.01457 0.00031 -0.00014 0.00040 15 4YZ -0.40069 0.01175 -0.00120 0.00008 0.00095 16 2 H 1S -0.11308 -0.35999 0.17381 -0.06172 -0.19369 17 2S -0.11339 -0.24010 0.12700 0.01965 -0.15916 18 3 O 1S 0.00007 0.00444 0.07152 -0.02643 0.03199 19 2S -0.00370 -0.09543 1.00079 -0.12993 0.33832 20 2PX -0.01139 -0.37787 -0.07575 0.34824 0.13884 21 2PY -0.00271 -0.08401 0.20653 -0.06667 0.00297 22 2PZ 0.08596 -0.00252 0.00003 0.00003 -0.00004 23 3S 0.00236 -0.01541 -3.19280 0.78792 -1.40830 24 3PX 0.05566 1.80962 -0.48540 -0.74920 0.15895 25 3PY 0.00609 0.17384 -1.03664 0.33069 -0.25143 26 3PZ -0.35826 0.01065 -0.00012 -0.00010 0.00021 27 4XX -0.00616 -0.18800 0.33257 -0.28443 0.22503 28 4YY 0.00792 0.25810 0.46939 0.29708 0.23735 29 4ZZ -0.00407 -0.12435 -0.02945 -0.15845 -0.22973 30 4XY -0.00352 -0.11041 0.00171 -0.04979 -0.23476 31 4XZ -0.33599 0.01061 -0.00044 0.00010 0.00019 32 4YZ 0.49213 -0.01510 0.00043 -0.00016 -0.00010 33 4 H 1S 0.09055 -0.36640 0.17429 -0.06178 -0.19357 34 2S 0.09813 -0.24672 0.12750 0.01952 -0.15899 35 5 C 1S 0.00179 0.05372 -0.11430 0.02022 -0.01407 36 2S 0.02349 0.71369 -1.31488 0.25735 -0.58550 37 2PX -0.00158 -0.05790 -0.17462 -0.08588 -0.22170 38 2PY 0.00254 0.08699 -0.01982 -0.01502 0.02093 39 2PZ -0.06276 0.00182 -0.00009 0.00000 0.00002 40 3S -0.07699 -2.28830 5.63620 -0.70349 1.53609 41 3PX 0.02616 0.90533 0.68919 0.67070 0.43458 42 3PY 0.00264 0.03632 -1.17345 0.06535 -0.43602 43 3PZ 0.49651 -0.01488 0.00083 -0.00004 -0.00020 44 4XX 0.00527 0.16727 0.03860 -0.08640 0.35827 45 4YY -0.00815 -0.25916 0.01219 0.16169 -0.10080 46 4ZZ 0.00368 0.11405 -0.10683 -0.04897 -0.21999 47 4XY -0.00027 -0.00537 0.10235 -0.16616 -0.30819 48 4XZ -0.28033 0.00821 -0.00037 0.00002 0.00020 49 4YZ 0.00702 -0.00027 -0.00008 -0.00006 0.00002 50 6 H 1S 0.11551 0.32264 -0.42328 0.06476 0.03050 51 2S 0.19575 0.34042 -0.33793 0.11315 -0.13682 52 7 C 1S 0.00069 0.02695 0.08229 -0.01254 0.04251 53 2S 0.01009 0.38286 0.90581 -0.34828 0.02389 54 2PX -0.00404 -0.13155 0.07561 0.18038 0.17712 55 2PY -0.00180 -0.05674 0.01761 0.09311 -0.11027 56 2PZ 0.02478 -0.00068 0.00003 -0.00002 0.00000 57 3S -0.01891 -0.82784 -4.02043 0.47374 -1.13357 58 3PX 0.00582 0.24553 1.09698 -0.38170 0.17739 59 3PY 0.00849 0.24854 -0.69734 -0.51082 -0.00165 60 3PZ -0.10209 0.00299 0.00004 0.00014 0.00012 61 4XX -0.00063 -0.01729 0.00211 0.38751 0.20905 62 4YY 0.00441 0.13714 -0.07752 -0.67587 -0.00386 63 4ZZ -0.00261 -0.07752 0.12522 0.27049 -0.22123 64 4XY -0.00184 -0.05747 0.03377 0.18604 -0.31847 65 4XZ 0.17571 -0.00511 0.00017 0.00001 -0.00002 66 4YZ 0.02453 -0.00083 0.00005 0.00028 -0.00003 67 8 H 1S -0.09443 0.32905 -0.42356 0.06479 0.03064 68 2S -0.17386 0.35147 -0.33820 0.11315 -0.13667 69 9 H 1S 0.00134 0.05759 0.32085 -0.01023 0.21632 70 2S -0.00433 -0.12483 0.35968 0.20480 0.00517 71 10 H 1S 0.04493 0.11837 0.26229 -0.05902 0.20042 72 2S -0.06432 0.20180 0.15781 -0.21857 0.05137 73 11 H 1S -0.03857 0.12078 0.26219 -0.05905 0.20046 74 2S 0.07579 0.19761 0.15794 -0.21857 0.05128 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.91390 1.94805 2.00400 2.12040 2.15680 1 1 N 1S 0.00000 0.01061 -0.03529 -0.01500 -0.00003 2 2S -0.00001 0.36487 -0.28794 0.14080 -0.00013 3 2PX 0.00001 0.13605 0.06842 0.13730 0.00011 4 2PY 0.00002 -0.03082 0.02503 -0.02933 -0.00008 5 2PZ 0.03438 0.00002 0.00003 0.00000 -0.02793 6 3S -0.00003 -0.79836 1.35813 0.04269 0.00094 7 3PX -0.00003 -0.22654 0.19142 -0.33555 0.00001 8 3PY 0.00002 0.20640 -0.60371 -0.22590 -0.00026 9 3PZ -0.02763 -0.00012 0.00020 -0.00023 -0.06990 10 4XX -0.00002 -0.40138 -0.16279 -0.42230 0.00011 11 4YY -0.00006 0.60828 -0.14159 0.11947 -0.00013 12 4ZZ 0.00009 -0.12195 0.21453 0.29992 -0.00004 13 4XY -0.00004 0.04967 -0.35753 -0.11919 0.00074 14 4XZ -0.07250 -0.00027 0.00027 0.00042 0.26746 15 4YZ -0.04091 -0.00077 0.00065 0.00065 0.06222 16 2 H 1S 0.02622 0.13804 -0.24565 -0.15172 -0.14234 17 2S -0.02126 0.10140 -0.14164 -0.02526 0.03153 18 3 O 1S 0.00000 -0.04822 0.01486 0.00149 -0.00001 19 2S 0.00004 -0.02364 0.34129 -0.28992 0.00094 20 2PX 0.00002 -0.01426 -0.05597 -0.35191 0.00008 21 2PY 0.00003 0.12787 0.07127 -0.21853 0.00037 22 2PZ 0.12836 -0.00001 -0.00002 -0.00008 -0.09714 23 3S -0.00010 1.02899 -0.85645 0.47762 -0.00173 24 3PX -0.00012 0.12572 0.83082 0.52515 -0.00019 25 3PY -0.00010 0.27270 -0.23662 0.41684 -0.00072 26 3PZ -0.36915 -0.00014 0.00010 0.00029 0.26067 27 4XX 0.00001 -0.28514 -0.03144 -0.16634 -0.00008 28 4YY -0.00009 -0.17048 0.16012 0.26446 -0.00001 29 4ZZ 0.00009 0.32697 0.05812 -0.21000 0.00037 30 4XY -0.00004 0.01578 -0.11021 0.27823 0.00000 31 4XZ -0.23557 -0.00011 0.00011 0.00026 0.42254 32 4YZ -0.33162 0.00013 -0.00003 0.00027 0.35018 33 4 H 1S -0.02618 0.13781 -0.24559 -0.15111 0.14169 34 2S 0.02122 0.10147 -0.14140 -0.02516 -0.03171 35 5 C 1S 0.00000 0.02628 -0.02403 0.01226 -0.00003 36 2S -0.00012 0.03297 0.08662 -0.34220 0.00012 37 2PX -0.00004 -0.12408 0.11884 0.30351 -0.00036 38 2PY 0.00001 0.03080 -0.11536 0.13953 -0.00013 39 2PZ 0.01778 -0.00002 0.00004 -0.00008 -0.10793 40 3S 0.00027 -0.94910 0.34594 -0.29562 0.00103 41 3PX 0.00004 0.13148 -0.11829 -0.32840 0.00006 42 3PY 0.00016 0.58284 0.75800 0.04079 -0.00030 43 3PZ 1.36903 -0.00003 -0.00016 -0.00041 -0.35247 44 4XX 0.00006 0.19275 -0.06921 0.46707 -0.00056 45 4YY 0.00012 -0.33997 -0.55434 -0.04028 0.00001 46 4ZZ -0.00018 0.16084 0.64293 -0.47884 0.00059 47 4XY 0.00001 -0.38870 0.12411 0.41899 -0.00035 48 4XZ 0.23122 -0.00006 0.00007 0.00044 0.56725 49 4YZ 0.32164 0.00005 0.00039 -0.00018 -0.31257 50 6 H 1S 0.46565 0.02071 -0.29347 0.28056 -0.32358 51 2S 0.34565 -0.03722 -0.14662 -0.09792 -0.04011 52 7 C 1S 0.00000 0.00111 0.00030 0.00003 0.00001 53 2S -0.00006 -0.37289 0.31896 -0.07724 0.00006 54 2PX 0.00004 0.10177 -0.15502 -0.00650 0.00004 55 2PY 0.00000 -0.05466 -0.00536 -0.03770 0.00004 56 2PZ 0.06275 0.00003 -0.00001 -0.00007 -0.09946 57 3S -0.00008 0.82272 -0.25580 0.33601 -0.00045 58 3PX 0.00001 -0.53198 0.02709 -0.11597 0.00022 59 3PY -0.00020 -0.03576 -0.37464 0.10710 0.00000 60 3PZ -0.88882 0.00002 0.00002 -0.00025 -0.30669 61 4XX 0.00003 0.33160 -0.19752 0.18073 -0.00004 62 4YY 0.00015 -0.28949 -0.34779 -0.29477 0.00075 63 4ZZ -0.00018 -0.03376 0.54294 0.13329 -0.00071 64 4XY 0.00015 -0.27980 0.11176 0.06732 0.00002 65 4XZ 0.80080 0.00006 0.00005 0.00009 0.18895 66 4YZ 0.18481 0.00002 0.00035 0.00065 0.63116 67 8 H 1S -0.46561 0.02070 -0.29355 0.28097 0.32286 68 2S -0.34568 -0.03727 -0.14661 -0.09772 0.04022 69 9 H 1S 0.00002 0.17072 0.21968 -0.00611 -0.00014 70 2S -0.00002 -0.02414 0.05144 -0.01414 0.00001 71 10 H 1S -0.17694 0.01648 -0.19059 -0.00995 -0.40679 72 2S -0.24370 -0.09944 0.05863 -0.00311 0.00607 73 11 H 1S 0.17698 0.01639 -0.19049 -0.00927 0.40707 74 2S 0.24369 -0.09942 0.05865 -0.00313 -0.00608 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.17545 2.24674 2.27208 2.33531 2.41344 1 1 N 1S 0.06142 0.00000 0.00246 -0.00001 0.00002 2 2S 0.14134 -0.00001 0.04544 -0.00001 0.00002 3 2PX -0.23468 0.00003 0.01591 0.00002 -0.00004 4 2PY 0.09076 0.00001 0.01054 0.00002 0.00001 5 2PZ -0.00004 0.06055 0.00001 0.01868 0.00133 6 3S -1.46497 0.00010 -0.09128 0.00013 -0.00036 7 3PX 0.17136 -0.00005 -0.05893 0.00018 -0.00012 8 3PY 0.50546 -0.00034 -0.08722 0.00043 -0.00007 9 3PZ -0.00075 -0.54176 -0.00021 0.51770 -0.08828 10 4XX 0.28885 0.00010 -0.17487 -0.00023 0.00014 11 4YY 0.45693 0.00038 0.22104 -0.00096 0.00052 12 4ZZ -0.63827 -0.00049 -0.04231 0.00116 -0.00057 13 4XY -0.41694 0.00020 -0.27635 -0.00069 0.00040 14 4XZ 0.00010 -0.44791 0.00013 -0.34902 0.65408 15 4YZ -0.00080 0.42651 0.00005 -0.54260 0.04599 16 2 H 1S 0.58798 -0.11777 0.06429 0.46139 -0.27607 17 2S 0.15165 -0.13627 -0.01818 0.00618 0.04689 18 3 O 1S -0.00445 -0.00001 -0.01812 0.00002 -0.00002 19 2S -0.88727 0.00013 -0.01256 0.00022 -0.00028 20 2PX 0.22991 0.00001 0.05263 0.00001 0.00004 21 2PY -0.23405 0.00004 0.00942 0.00000 0.00000 22 2PZ -0.00008 -0.12171 -0.00001 0.07402 0.05961 23 3S 1.96905 -0.00013 0.17663 -0.00084 0.00088 24 3PX -0.28557 0.00001 0.12337 -0.00023 0.00008 25 3PY 0.64192 0.00006 0.09424 -0.00042 0.00027 26 3PZ 0.00025 0.46830 0.00003 -0.34552 -0.17865 27 4XX 0.17129 -0.00002 -0.19916 -0.00002 0.00002 28 4YY -0.14962 0.00020 0.24056 -0.00004 -0.00017 29 4ZZ -0.30761 -0.00016 -0.15172 0.00016 0.00003 30 4XY -0.10635 -0.00010 -0.09809 -0.00010 0.00019 31 4XZ 0.00011 -0.36695 -0.00010 -0.09984 0.51911 32 4YZ 0.00043 0.52232 -0.00008 -0.36578 -0.28423 33 4 H 1S 0.58833 0.11762 0.06451 -0.46139 0.27637 34 2S 0.15160 0.13632 -0.01804 -0.00622 -0.04691 35 5 C 1S 0.02934 0.00000 -0.01213 -0.00002 0.00002 36 2S 0.23651 0.00005 -0.04419 -0.00017 0.00008 37 2PX 0.15749 -0.00004 0.18468 -0.00005 0.00008 38 2PY 0.04607 0.00000 -0.00724 -0.00011 0.00010 39 2PZ -0.00012 0.02276 0.00001 -0.04031 0.05024 40 3S -1.28627 0.00000 0.15683 0.00096 -0.00075 41 3PX 0.22087 0.00004 -0.10717 -0.00006 0.00003 42 3PY 0.31375 -0.00001 0.02507 -0.00022 0.00025 43 3PZ -0.00034 -0.10747 0.00001 0.27841 0.25523 44 4XX 0.15348 -0.00015 -0.04160 0.00020 -0.00007 45 4YY -0.12851 0.00023 -0.12436 -0.00008 0.00016 46 4ZZ -0.04127 -0.00009 0.18770 -0.00007 -0.00011 47 4XY 0.08019 -0.00015 -0.11738 0.00011 -0.00019 48 4XZ 0.00044 -0.03530 0.00006 -0.45892 -0.29065 49 4YZ -0.00032 0.55139 0.00002 -0.28328 0.68582 50 6 H 1S 0.14699 0.26014 -0.08953 -0.07306 0.40276 51 2S 0.08216 -0.18959 -0.01876 0.16045 -0.09415 52 7 C 1S -0.01175 0.00000 0.00570 0.00001 -0.00001 53 2S -0.04649 0.00000 0.03635 0.00001 -0.00002 54 2PX -0.03459 0.00001 0.05847 0.00004 -0.00002 55 2PY -0.02651 0.00001 0.08345 -0.00002 0.00001 56 2PZ -0.00008 -0.04124 0.00000 -0.08429 0.01327 57 3S 0.42005 -0.00002 -0.06518 -0.00033 0.00028 58 3PX -0.22735 0.00002 0.32631 0.00015 -0.00010 59 3PY -0.13277 -0.00001 0.37645 -0.00010 0.00005 60 3PZ -0.00032 -0.11291 -0.00007 -0.24251 -0.14887 61 4XX -0.03439 -0.00001 0.40996 0.00010 0.00007 62 4YY -0.22828 0.00031 0.20501 0.00030 0.00013 63 4ZZ 0.24100 -0.00029 -0.60330 -0.00038 -0.00021 64 4XY 0.02066 -0.00005 0.80697 0.00015 -0.00003 65 4XZ 0.00019 -0.26623 -0.00018 -0.18974 -0.26649 66 4YZ 0.00075 0.45042 -0.00044 0.71566 0.27394 67 8 H 1S 0.14754 -0.26026 -0.08951 0.07312 -0.40276 68 2S 0.08231 0.18965 -0.01875 -0.16069 0.09432 69 9 H 1S 0.09999 -0.00005 -0.73421 -0.00011 -0.00007 70 2S -0.00476 0.00000 0.03947 0.00007 -0.00002 71 10 H 1S -0.12394 -0.26873 0.31400 -0.41217 -0.16493 72 2S -0.00547 0.06426 -0.01589 0.07483 0.02727 73 11 H 1S -0.12315 0.26879 0.31380 0.41228 0.16498 74 2S -0.00544 -0.06428 -0.01584 -0.07486 -0.02727 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.47670 2.47973 2.66012 2.75186 2.94594 1 1 N 1S -0.00004 0.02007 0.06390 0.03808 -0.08452 2 2S 0.00001 0.00446 0.13216 0.12132 -0.17688 3 2PX 0.00015 -0.08618 -0.20907 -0.15037 0.28653 4 2PY -0.00007 0.02023 0.06426 0.07627 -0.17233 5 2PZ -0.02592 -0.00007 0.00000 -0.00001 0.00004 6 3S 0.00099 -0.49708 -1.54092 -0.98828 1.97757 7 3PX 0.00043 -0.35662 -0.75337 -0.45126 1.05874 8 3PY -0.00086 0.10383 0.29859 0.42752 -0.50852 9 3PZ -0.61360 -0.00137 0.00013 0.00003 0.00039 10 4XX 0.00108 -0.42438 -0.43683 -0.13525 0.53094 11 4YY 0.00035 0.34467 0.31938 -0.09449 -0.28668 12 4ZZ -0.00157 0.14807 0.35383 0.29508 -0.45480 13 4XY 0.00083 0.00011 0.20605 0.57351 -0.50419 14 4XZ 0.46844 0.00106 -0.00030 -0.00028 0.00003 15 4YZ 0.74763 0.00158 -0.00032 -0.00002 -0.00017 16 2 H 1S -0.60131 -0.01310 0.02004 -0.03707 -0.00735 17 2S 0.00528 0.00750 0.10830 0.10871 -0.05557 18 3 O 1S 0.00000 -0.01819 -0.07890 -0.07905 0.00909 19 2S -0.00011 -0.09868 -1.02476 -0.51230 0.10108 20 2PX -0.00012 0.03017 -0.00744 -0.01049 -0.05606 21 2PY 0.00003 -0.01105 -0.07279 0.09877 0.02941 22 2PZ -0.00875 -0.00001 0.00003 -0.00002 0.00000 23 3S 0.00038 0.41770 3.37951 2.15018 -0.50965 24 3PX 0.00156 -0.52019 -0.07446 -0.19196 1.94480 25 3PY -0.00020 0.35862 1.30956 0.43369 0.07580 26 3PZ 0.01995 -0.00007 -0.00033 -0.00012 0.00000 27 4XX 0.00066 -0.26886 0.22587 0.75672 -0.34679 28 4YY -0.00100 0.38777 0.32661 -0.57947 0.33917 29 4ZZ 0.00020 -0.14641 -0.87606 -0.55310 0.05883 30 4XY 0.00092 -0.37720 0.20583 0.17350 1.17953 31 4XZ -0.51291 -0.00101 0.00008 0.00003 -0.00023 32 4YZ -0.33756 -0.00091 -0.00024 0.00003 -0.00003 33 4 H 1S 0.60111 -0.01042 0.01946 -0.03736 -0.00767 34 2S -0.00526 0.00746 0.10830 0.10864 -0.05566 35 5 C 1S 0.00015 -0.05556 0.08908 -0.01105 0.02723 36 2S 0.00003 0.02147 -0.23491 -0.00495 -0.21676 37 2PX -0.00035 0.23656 0.33999 0.29937 0.38667 38 2PY 0.00065 -0.20856 0.42698 0.12338 0.34992 39 2PZ -0.00547 0.00003 -0.00009 -0.00002 -0.00007 40 3S -0.00357 1.02764 -2.39462 0.03451 -0.49591 41 3PX -0.00135 0.60222 -0.21184 0.62129 0.86910 42 3PY 0.00171 -0.55252 0.80001 0.20278 0.16754 43 3PZ 0.11065 0.00037 -0.00018 -0.00004 0.00000 44 4XX -0.00035 0.05474 -0.68316 0.52743 -0.03226 45 4YY -0.00106 0.37019 0.18012 -0.58978 -0.13910 46 4ZZ 0.00148 -0.47264 0.69215 -0.03443 0.17012 47 4XY 0.00081 -0.51242 -0.24753 -0.52438 -0.73889 48 4XZ -0.29384 -0.00055 0.00006 0.00014 0.00016 49 4YZ -0.48034 -0.00126 0.00013 0.00012 0.00005 50 6 H 1S -0.15022 0.04015 -0.11788 0.05411 0.02683 51 2S 0.06715 0.07658 0.16165 -0.00727 0.06391 52 7 C 1S -0.00011 0.04332 -0.04620 0.03343 0.04384 53 2S 0.00013 -0.06842 -0.01251 0.09203 0.06889 54 2PX -0.00060 0.23948 -0.19306 0.12827 0.08556 55 2PY 0.00023 -0.10265 0.08475 -0.12002 -0.07654 56 2PZ -0.02824 -0.00004 -0.00002 0.00003 0.00002 57 3S 0.00271 -0.98335 1.28046 -0.70312 -0.79905 58 3PX -0.00144 0.55469 -0.60552 0.36363 0.43760 59 3PY 0.00099 -0.40596 0.29177 -0.19753 -0.05184 60 3PZ -0.08939 -0.00009 -0.00005 0.00005 0.00000 61 4XX 0.00162 -0.74836 0.12144 -0.15925 -0.23785 62 4YY -0.00060 0.32443 -0.02101 -0.03714 0.15088 63 4ZZ -0.00129 0.54261 -0.22099 0.19782 0.19693 64 4XY -0.00066 0.23293 -0.41522 0.47385 0.09768 65 4XZ 0.01003 -0.00004 0.00010 -0.00011 -0.00003 66 4YZ 0.22176 0.00059 -0.00007 0.00004 0.00001 67 8 H 1S 0.14994 0.04082 -0.11785 0.05414 0.02685 68 2S -0.06723 0.07627 0.16159 -0.00731 0.06387 69 9 H 1S -0.00016 0.10096 0.08100 -0.09287 0.03215 70 2S -0.00010 0.00274 -0.11979 -0.00354 -0.13191 71 10 H 1S -0.12719 -0.19575 -0.02335 -0.00099 0.00919 72 2S 0.02587 0.01249 0.02347 0.04838 0.07412 73 11 H 1S 0.12798 -0.19515 -0.02338 -0.00102 0.00918 74 2S -0.02588 0.01234 0.02347 0.04840 0.07414 71 72 73 74 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.70435 3.86205 4.18079 4.41596 1 1 N 1S -0.42306 0.20762 -0.00635 -0.02936 2 2S 1.03174 -0.35558 0.05900 0.08317 3 2PX -0.08112 0.03058 0.00588 -0.00542 4 2PY 0.10103 -0.07650 0.00116 0.00771 5 2PZ -0.00012 0.00004 0.00001 0.00000 6 3S 2.42475 -2.37493 0.03492 0.33566 7 3PX -0.24786 -0.45175 -0.02543 0.01735 8 3PY -0.15445 0.42134 -0.04871 -0.10644 9 3PZ 0.00040 -0.00026 -0.00002 0.00004 10 4XX -1.41988 0.71094 -0.06467 -0.15675 11 4YY -1.33587 0.76684 -0.02780 -0.10782 12 4ZZ -1.41790 0.58180 -0.00127 -0.06496 13 4XY -0.00312 -0.11466 -0.01528 -0.00843 14 4XZ -0.00002 0.00001 0.00000 0.00000 15 4YZ -0.00008 -0.00014 0.00001 0.00002 16 2 H 1S 0.17522 0.07865 -0.00758 -0.01559 17 2S -0.57093 0.24234 0.00157 -0.03594 18 3 O 1S -0.23293 -0.48045 0.06162 0.07526 19 2S -0.20203 -0.22728 0.03541 -0.01596 20 2PX -0.05540 0.03804 0.05344 0.01817 21 2PY -0.08713 -0.19490 0.05761 0.07120 22 2PZ 0.00002 0.00004 -0.00001 -0.00001 23 3S 2.39727 5.19450 -0.76845 -0.96186 24 3PX 0.07232 -0.03456 -0.04514 0.12595 25 3PY 0.57876 0.82450 -0.00084 -0.02893 26 3PZ -0.00018 -0.00015 0.00000 0.00000 27 4XX -0.50688 -1.54197 0.23548 0.38840 28 4YY -0.67561 -1.54080 0.32111 0.39016 29 4ZZ -0.91668 -1.71111 0.19543 0.16826 30 4XY -0.17074 0.13782 0.13983 0.15337 31 4XZ 0.00009 -0.00004 -0.00003 -0.00002 32 4YZ -0.00007 -0.00003 -0.00003 -0.00005 33 4 H 1S 0.17514 0.07863 -0.00758 -0.01561 34 2S -0.57107 0.24227 0.00165 -0.03591 35 5 C 1S 0.01424 -0.07999 -0.29731 -0.39055 36 2S 0.21179 0.68341 1.65663 2.19329 37 2PX 0.01692 0.09486 0.10204 -0.02305 38 2PY 0.01472 0.01228 0.01699 0.13126 39 2PZ -0.00001 0.00000 0.00000 -0.00003 40 3S -1.14808 -1.34275 1.23294 2.62723 41 3PX 0.44509 0.09486 -0.13337 0.22141 42 3PY 0.26256 0.62036 0.04075 -0.05654 43 3PZ 0.00002 -0.00014 0.00000 0.00002 44 4XX -0.08355 -0.37945 -1.04487 -1.71979 45 4YY 0.04903 -0.26801 -1.12701 -1.58810 46 4ZZ 0.01558 -0.33843 -1.15146 -1.42533 47 4XY 0.02092 0.08762 -0.16223 0.01913 48 4XZ -0.00001 -0.00002 0.00003 -0.00001 49 4YZ 0.00001 -0.00002 -0.00001 0.00004 50 6 H 1S 0.09017 0.10673 0.08123 0.03334 51 2S 0.06932 -0.02003 -0.33297 -0.45655 52 7 C 1S -0.01139 -0.00572 -0.39635 0.30263 53 2S 0.07423 -0.07173 2.29332 -1.69892 54 2PX -0.04355 -0.10913 -0.00216 -0.11089 55 2PY 0.00943 0.01661 0.01614 0.05257 56 2PZ 0.00001 0.00000 0.00000 -0.00001 57 3S 0.14138 0.60375 1.72178 -2.28224 58 3PX -0.05532 -0.14828 0.09413 0.26438 59 3PY -0.01079 0.15156 -0.08433 -0.10572 60 3PZ -0.00006 -0.00004 0.00002 0.00003 61 4XX -0.03046 0.06383 -1.43874 1.33986 62 4YY -0.05566 -0.00351 -1.49620 1.17701 63 4ZZ -0.01487 0.02301 -1.53257 1.10149 64 4XY -0.04495 -0.09228 -0.05820 -0.13493 65 4XZ 0.00002 0.00002 0.00001 0.00003 66 4YZ 0.00001 0.00000 -0.00001 -0.00002 67 8 H 1S 0.09011 0.10675 0.08123 0.03333 68 2S 0.06935 -0.02005 -0.33297 -0.45654 69 9 H 1S 0.03150 0.00373 0.11223 -0.02991 70 2S -0.06211 -0.14705 -0.38880 0.31245 71 10 H 1S -0.00950 -0.00823 0.11188 -0.01785 72 2S 0.00353 -0.01138 -0.43230 0.33068 73 11 H 1S -0.00949 -0.00824 0.11189 -0.01785 74 2S 0.00359 -0.01136 -0.43231 0.33068 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.06349 2 2S -0.13087 0.43260 3 2PX 0.00679 -0.01240 0.37959 4 2PY -0.04777 0.10050 0.06358 0.66136 5 2PZ 0.00005 -0.00010 -0.00002 -0.00018 0.49870 6 3S -0.21771 0.48734 0.00288 0.28737 -0.00029 7 3PX 0.00942 -0.01911 0.18750 0.02138 0.00001 8 3PY -0.04829 0.10922 0.05890 0.50084 -0.00028 9 3PZ 0.00004 -0.00010 -0.00003 -0.00027 0.23658 10 4XX -0.01634 -0.00004 0.01219 -0.00185 -0.00001 11 4YY -0.00787 -0.01868 -0.00346 -0.03910 -0.00002 12 4ZZ -0.02057 0.00918 -0.01283 0.00858 0.00006 13 4XY -0.00196 0.00448 -0.03159 -0.00612 -0.00002 14 4XZ 0.00000 0.00000 0.00002 -0.00001 -0.02217 15 4YZ -0.00001 0.00003 -0.00001 0.00002 -0.03323 16 2 H 1S -0.04503 0.09725 -0.12188 -0.12810 -0.24729 17 2S 0.00956 -0.02290 -0.07828 -0.08336 -0.16619 18 3 O 1S -0.00034 0.00422 -0.02684 0.00290 0.00000 19 2S 0.00535 -0.01871 0.06437 -0.03217 0.00001 20 2PX 0.03838 -0.08224 -0.30260 0.15177 -0.00006 21 2PY -0.01669 0.04259 0.16583 -0.13064 0.00006 22 2PZ -0.00001 0.00001 -0.00005 0.00006 -0.02836 23 3S 0.01870 -0.04953 0.02405 0.11548 -0.00007 24 3PX 0.01730 -0.03663 -0.16898 0.06251 -0.00001 25 3PY -0.00787 0.02144 0.10722 -0.10117 0.00004 26 3PZ -0.00001 0.00001 -0.00003 0.00005 -0.04126 27 4XX -0.00495 0.01040 0.00283 -0.02015 0.00001 28 4YY -0.00118 0.00313 0.00986 -0.00338 0.00000 29 4ZZ 0.00209 -0.00457 -0.00616 -0.00568 0.00001 30 4XY 0.00780 -0.01673 -0.02021 -0.00861 0.00000 31 4XZ 0.00000 0.00001 0.00000 0.00000 -0.01258 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00327 33 4 H 1S -0.04503 0.09724 -0.12173 -0.12762 0.24761 34 2S 0.00957 -0.02292 -0.07819 -0.08306 0.16643 35 5 C 1S -0.00438 0.00901 0.01220 0.01684 -0.00001 36 2S 0.00812 -0.01724 -0.02215 -0.03896 0.00003 37 2PX -0.01714 0.03835 0.06055 0.02743 -0.00002 38 2PY 0.00067 -0.00553 0.02068 0.01235 -0.00001 39 2PZ 0.00000 0.00001 0.00000 0.00001 -0.01444 40 3S 0.02318 -0.04958 -0.05267 -0.13535 0.00009 41 3PX 0.00137 -0.00112 0.03267 -0.02486 0.00004 42 3PY 0.00097 -0.00411 0.00733 0.01592 -0.00002 43 3PZ -0.00001 0.00002 0.00000 0.00002 -0.03145 44 4XX -0.00212 0.00441 0.01182 -0.00010 0.00000 45 4YY 0.00086 -0.00213 -0.00884 0.00581 0.00000 46 4ZZ 0.00015 -0.00067 -0.00020 -0.00201 0.00000 47 4XY 0.00153 -0.00363 -0.00566 -0.00106 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 50 6 H 1S 0.00498 -0.01230 -0.01380 -0.00626 -0.00123 51 2S -0.00206 0.00237 -0.01313 0.04002 -0.01898 52 7 C 1S 0.00284 -0.00699 -0.01343 0.00061 0.00000 53 2S -0.00451 0.01083 0.02809 -0.00796 0.00000 54 2PX 0.01286 -0.03096 -0.05664 0.00396 0.00001 55 2PY -0.00431 0.00959 0.00923 0.01192 -0.00001 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00281 57 3S -0.01920 0.04213 0.06330 0.03869 -0.00005 58 3PX 0.01381 -0.03071 -0.03126 -0.04335 0.00004 59 3PY -0.00352 0.00773 0.01371 0.00829 -0.00001 60 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.01298 61 4XX 0.00020 -0.00039 -0.00259 -0.00066 0.00000 62 4YY 0.00025 -0.00066 0.00000 0.00050 0.00000 63 4ZZ 0.00030 -0.00063 0.00078 -0.00146 0.00000 64 4XY 0.00046 -0.00109 -0.00337 0.00096 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00060 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 67 8 H 1S 0.00498 -0.01231 -0.01380 -0.00627 0.00125 68 2S -0.00204 0.00234 -0.01312 0.03998 0.01893 69 9 H 1S 0.00302 -0.00746 -0.02093 0.00691 0.00000 70 2S 0.00283 -0.00743 -0.04096 0.02406 -0.00001 71 10 H 1S 0.00044 -0.00097 0.00617 -0.00582 -0.00185 72 2S 0.00213 -0.00515 -0.00545 0.00127 0.00556 73 11 H 1S 0.00045 -0.00097 0.00617 -0.00582 0.00185 74 2S 0.00213 -0.00515 -0.00545 0.00127 -0.00555 6 7 8 9 10 6 3S 0.61062 7 3PX -0.01003 0.09545 8 3PY 0.25044 0.01950 0.38489 9 3PZ -0.00024 0.00000 -0.00027 0.11238 10 4XX -0.00212 0.00512 -0.00108 -0.00001 0.00107 11 4YY -0.03000 -0.00073 -0.03000 0.00000 0.00001 12 4ZZ 0.01319 -0.00651 0.00642 0.00003 -0.00035 13 4XY 0.00376 -0.01542 -0.00632 -0.00001 -0.00083 14 4XZ 0.00001 0.00001 0.00000 -0.01022 0.00000 15 4YZ 0.00005 -0.00001 0.00003 -0.01586 0.00000 16 2 H 1S 0.06879 -0.06185 -0.09186 -0.11682 -0.00250 17 2S -0.04981 -0.03834 -0.06591 -0.07810 -0.00159 18 3 O 1S 0.03204 -0.00091 -0.00989 0.00001 -0.00378 19 2S -0.09202 0.00209 0.00261 0.00000 0.01035 20 2PX -0.06434 -0.15927 0.08796 -0.00005 -0.00448 21 2PY -0.00398 0.07608 -0.11719 0.00009 0.01795 22 2PZ 0.00011 -0.00002 0.00008 -0.00537 0.00000 23 3S -0.09235 -0.02215 0.12276 -0.00009 0.00577 24 3PX -0.03166 -0.08863 0.03423 -0.00001 -0.00266 25 3PY -0.01172 0.05017 -0.08824 0.00007 0.01123 26 3PZ 0.00009 -0.00002 0.00007 -0.01397 0.00000 27 4XX 0.00613 0.00138 -0.01402 0.00001 0.00018 28 4YY 0.00161 0.00461 -0.00411 0.00000 0.00110 29 4ZZ -0.00496 -0.00216 -0.00539 0.00000 -0.00036 30 4XY -0.02124 -0.00997 -0.00869 0.00001 -0.00037 31 4XZ 0.00001 0.00000 0.00001 -0.00597 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00190 0.00000 33 4 H 1S 0.06877 -0.06177 -0.09163 0.11703 -0.00252 34 2S -0.04984 -0.03828 -0.06578 0.07826 -0.00160 35 5 C 1S 0.01837 0.00773 0.01809 -0.00001 -0.00040 36 2S -0.03237 -0.01136 -0.03998 0.00003 0.00136 37 2PX 0.09276 0.04475 0.03014 -0.00003 -0.00900 38 2PY -0.00638 0.01473 0.01857 -0.00001 -0.00314 39 2PZ 0.00000 0.00001 0.00002 -0.00371 0.00000 40 3S -0.08273 -0.01907 -0.11812 0.00009 -0.00080 41 3PX 0.00345 0.02005 -0.01404 0.00002 -0.00214 42 3PY -0.00632 0.00295 0.01605 -0.00002 -0.00043 43 3PZ 0.00003 0.00000 0.00003 -0.01282 0.00000 44 4XX 0.00462 0.00541 0.00019 0.00000 0.00069 45 4YY -0.00238 -0.00514 0.00444 0.00000 -0.00011 46 4ZZ -0.00091 0.00045 -0.00115 0.00000 -0.00032 47 4XY -0.00821 -0.00460 -0.00128 0.00000 0.00081 48 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 49 4YZ -0.00001 0.00000 0.00000 0.00070 0.00000 50 6 H 1S -0.02023 -0.00625 -0.00533 -0.00184 -0.00070 51 2S 0.00818 -0.00726 0.03361 -0.00954 -0.00140 52 7 C 1S -0.01066 -0.00786 -0.00011 0.00000 0.00050 53 2S 0.02096 0.01838 -0.00550 0.00000 -0.00086 54 2PX -0.06606 -0.03859 0.00484 0.00001 0.00405 55 2PY 0.02136 0.00367 0.01020 -0.00001 -0.00071 56 2PZ -0.00001 0.00000 -0.00001 -0.00314 0.00000 57 3S 0.06936 0.03484 0.03148 -0.00004 0.00019 58 3PX -0.05987 -0.01903 -0.03523 0.00004 0.00241 59 3PY 0.01562 0.00670 0.00608 -0.00001 0.00009 60 3PZ -0.00002 0.00000 -0.00001 0.00341 0.00000 61 4XX -0.00085 -0.00160 -0.00084 0.00000 0.00007 62 4YY -0.00099 -0.00006 0.00057 0.00000 -0.00001 63 4ZZ -0.00154 0.00045 -0.00107 0.00000 0.00008 64 4XY -0.00221 -0.00223 0.00083 0.00000 0.00016 65 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 67 8 H 1S -0.02027 -0.00624 -0.00532 0.00185 -0.00070 68 2S 0.00808 -0.00725 0.03356 0.00949 -0.00140 69 9 H 1S -0.01629 -0.01505 0.00628 0.00000 0.00150 70 2S -0.01421 -0.02627 0.01957 -0.00001 0.00087 71 10 H 1S -0.00345 0.00449 -0.00419 0.00162 0.00016 72 2S -0.00864 -0.00242 0.00172 0.00446 -0.00017 73 11 H 1S -0.00345 0.00448 -0.00420 -0.00161 0.00016 74 2S -0.00862 -0.00243 0.00172 -0.00446 -0.00017 11 12 13 14 15 11 4YY 0.00302 12 4ZZ -0.00067 0.00092 13 4XY -0.00007 0.00123 0.00315 14 4XZ 0.00000 0.00000 0.00000 0.00210 15 4YZ 0.00000 0.00000 0.00000 0.00106 0.00238 16 2 H 1S 0.00399 0.00439 0.01162 0.01271 0.01584 17 2S 0.00525 0.00110 0.00647 0.01000 0.01009 18 3 O 1S -0.00168 0.00268 0.00647 0.00000 0.00000 19 2S 0.00537 -0.00653 -0.01472 0.00000 -0.00001 20 2PX -0.00977 0.01168 0.02824 -0.00002 0.00001 21 2PY -0.00473 -0.00450 0.00148 0.00001 -0.00001 22 2PZ 0.00000 0.00000 0.00001 0.03242 -0.00995 23 3S 0.00219 -0.00515 -0.01843 0.00000 0.00000 24 3PX -0.00422 0.00631 0.01552 -0.00001 0.00001 25 3PY -0.00180 -0.00324 0.00068 0.00001 -0.00001 26 3PZ 0.00000 -0.00001 0.00001 0.02433 -0.00593 27 4XX 0.00080 -0.00016 -0.00013 0.00000 0.00000 28 4YY -0.00063 -0.00017 0.00029 0.00000 0.00000 29 4ZZ 0.00037 0.00014 0.00071 0.00000 0.00000 30 4XY 0.00083 0.00028 0.00169 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00042 0.00091 32 4YZ 0.00000 0.00000 0.00000 0.00094 -0.00060 33 4 H 1S 0.00393 0.00446 0.01159 -0.01273 -0.01584 34 2S 0.00521 0.00115 0.00645 -0.01002 -0.01010 35 5 C 1S -0.00059 -0.00040 -0.00238 0.00000 0.00000 36 2S 0.00087 0.00022 0.00510 0.00000 0.00000 37 2PX 0.00143 -0.00055 -0.00957 0.00000 0.00000 38 2PY 0.00399 -0.00207 -0.00584 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00118 0.00256 40 3S 0.00699 -0.00007 0.00869 0.00000 -0.00001 41 3PX 0.00306 -0.00160 -0.00503 0.00000 0.00000 42 3PY 0.00090 -0.00084 -0.00245 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00474 0.00152 44 4XX -0.00043 -0.00027 -0.00068 0.00000 0.00000 45 4YY -0.00018 0.00028 0.00050 0.00000 0.00000 46 4ZZ 0.00041 -0.00008 -0.00019 0.00000 0.00000 47 4XY -0.00018 0.00005 0.00065 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00088 0.00024 49 4YZ 0.00000 0.00000 0.00000 -0.00108 0.00040 50 6 H 1S 0.00176 -0.00032 0.00065 0.00222 -0.00170 51 2S -0.00057 0.00040 -0.00074 0.00617 -0.00167 52 7 C 1S 0.00010 0.00003 0.00091 0.00000 0.00000 53 2S -0.00013 -0.00057 -0.00194 0.00000 0.00000 54 2PX 0.00015 0.00002 0.00403 0.00000 0.00000 55 2PY -0.00126 -0.00017 -0.00164 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 -0.00131 0.00002 57 3S -0.00409 -0.00035 -0.00414 0.00000 0.00000 58 3PX 0.00237 -0.00052 0.00335 0.00000 0.00000 59 3PY -0.00123 -0.00014 -0.00097 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00374 0.00027 61 4XX -0.00007 0.00008 0.00029 0.00000 0.00000 62 4YY 0.00006 -0.00005 -0.00009 0.00000 0.00000 63 4ZZ 0.00013 -0.00006 -0.00003 0.00000 0.00000 64 4XY -0.00009 0.00005 0.00023 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00006 66 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00008 67 8 H 1S 0.00177 -0.00032 0.00065 -0.00223 0.00170 68 2S -0.00056 0.00041 -0.00074 -0.00617 0.00167 69 9 H 1S -0.00087 0.00004 0.00132 0.00000 0.00000 70 2S -0.00139 0.00086 0.00240 0.00000 0.00000 71 10 H 1S 0.00048 -0.00025 -0.00019 0.00047 0.00020 72 2S 0.00064 -0.00002 0.00009 -0.00202 0.00065 73 11 H 1S 0.00048 -0.00025 -0.00019 -0.00047 -0.00020 74 2S 0.00064 -0.00003 0.00010 0.00202 -0.00065 16 17 18 19 20 16 2 H 1S 0.21202 17 2S 0.11965 0.08662 18 3 O 1S 0.00937 -0.00063 2.07751 19 2S -0.01831 0.00297 -0.18067 0.51164 20 2PX 0.03642 0.04870 -0.01085 0.02303 0.47946 21 2PY 0.00669 -0.01375 0.04737 -0.07080 0.01802 22 2PZ 0.06197 0.08231 -0.00001 0.00001 -0.00001 23 3S -0.05086 -0.00264 -0.25928 0.60630 0.05235 24 3PX 0.02704 0.02914 -0.00411 0.01098 0.24658 25 3PY 0.00577 -0.00764 0.03124 -0.04861 0.00174 26 3PZ 0.05507 0.06641 -0.00001 0.00001 -0.00001 27 4XX 0.00608 0.00085 -0.01787 0.00462 -0.01021 28 4YY -0.00019 -0.00113 -0.01075 -0.01011 0.00278 29 4ZZ 0.00173 0.00165 -0.01011 -0.01244 0.00290 30 4XY 0.00317 0.00556 -0.00101 0.00274 0.02541 31 4XZ 0.00602 0.00385 0.00000 0.00000 0.00000 32 4YZ 0.00004 0.00144 0.00000 0.00000 0.00000 33 4 H 1S -0.03883 -0.05343 0.00936 -0.01829 0.03642 34 2S -0.05344 -0.03655 -0.00064 0.00299 0.04868 35 5 C 1S -0.00585 -0.00530 0.00335 -0.00782 -0.04326 36 2S 0.01266 0.01036 -0.00320 0.00767 0.08420 37 2PX -0.02076 -0.03056 0.02623 -0.06945 -0.15133 38 2PY -0.01343 0.00059 0.02152 -0.06228 -0.16739 39 2PZ 0.00765 0.00524 0.00000 0.00001 0.00003 40 3S 0.03245 0.02554 0.03536 -0.08223 0.05423 41 3PX -0.00743 -0.00822 -0.00672 0.01414 -0.06598 42 3PY -0.00755 0.00024 -0.00459 0.00818 -0.04533 43 3PZ 0.02062 0.01803 0.00000 0.00000 0.00001 44 4XX -0.00181 -0.00256 -0.00077 0.00341 -0.00409 45 4YY 0.00067 0.00152 -0.00422 0.00984 0.01246 46 4ZZ 0.00004 0.00044 0.00271 -0.00655 -0.01022 47 4XY 0.00142 0.00227 -0.00714 0.01733 0.01875 48 4XZ -0.00171 -0.00229 0.00000 0.00000 0.00000 49 4YZ -0.00228 -0.00285 0.00000 0.00000 -0.00001 50 6 H 1S 0.00585 0.01293 0.00325 -0.01199 -0.01604 51 2S 0.01247 0.02000 -0.00467 0.00372 -0.01864 52 7 C 1S 0.00211 0.00419 -0.00438 0.00980 0.01144 53 2S -0.00398 -0.00813 0.01028 -0.02179 -0.02586 54 2PX 0.00979 0.02378 -0.01872 0.04230 0.04034 55 2PY -0.00361 -0.00763 -0.00435 0.00702 0.00018 56 2PZ -0.00375 -0.00603 0.00000 0.00000 0.00000 57 3S -0.01476 -0.02172 0.01400 -0.02885 -0.03966 58 3PX 0.01183 0.01735 -0.00046 0.00566 0.02401 59 3PY -0.00362 -0.00617 0.00310 -0.00564 -0.00125 60 3PZ -0.01158 -0.01287 0.00000 0.00000 0.00000 61 4XX 0.00086 0.00050 -0.00150 0.00309 0.00678 62 4YY -0.00032 0.00017 -0.00015 0.00008 -0.00218 63 4ZZ -0.00003 0.00029 0.00040 -0.00067 -0.00222 64 4XY 0.00057 0.00096 -0.00133 0.00302 0.00409 65 4XZ -0.00039 -0.00034 0.00000 0.00000 0.00000 66 4YZ -0.00001 0.00003 0.00000 0.00000 0.00000 67 8 H 1S -0.00234 0.00136 0.00325 -0.01198 -0.01604 68 2S -0.02293 -0.01786 -0.00467 0.00372 -0.01864 69 9 H 1S 0.00345 0.00665 -0.00971 0.02156 0.02599 70 2S 0.00517 0.00922 -0.01697 0.03462 0.04618 71 10 H 1S 0.00126 0.00347 0.00472 -0.00941 -0.01339 72 2S -0.00548 -0.00206 -0.00098 0.00138 -0.00732 73 11 H 1S -0.00232 -0.00199 0.00472 -0.00941 -0.01338 74 2S 0.00506 0.00801 -0.00098 0.00138 -0.00732 21 22 23 24 25 21 2PY 0.65368 22 2PZ 0.00003 0.87184 23 3S -0.32839 0.00009 0.83934 24 3PX 0.00208 -0.00001 0.02738 0.12823 25 3PY 0.41458 0.00004 -0.21429 -0.00309 0.26453 26 3PZ 0.00004 0.63180 0.00006 -0.00001 0.00004 27 4XX 0.00793 -0.00001 -0.00287 -0.00503 0.00566 28 4YY 0.04293 0.00000 -0.02659 0.00086 0.02681 29 4ZZ 0.00049 -0.00001 -0.01479 0.00170 0.00058 30 4XY -0.00182 0.00000 0.00341 0.01337 -0.00130 31 4XZ 0.00000 -0.00327 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.02980 0.00000 0.00000 0.00000 33 4 H 1S 0.00660 -0.06204 -0.05079 0.02704 0.00570 34 2S -0.01387 -0.08242 -0.00258 0.02913 -0.00773 35 5 C 1S -0.05402 0.00001 0.02623 -0.01859 -0.03062 36 2S 0.11773 -0.00003 -0.05592 0.03796 0.06767 37 2PX -0.21418 0.00005 -0.02601 -0.08147 -0.12497 38 2PY -0.19295 0.00004 0.01406 -0.08008 -0.12928 39 2PZ 0.00003 0.00119 -0.00001 0.00001 0.00001 40 3S 0.11962 -0.00004 -0.17129 0.02614 0.07248 41 3PX -0.07175 0.00000 0.02964 -0.03475 -0.04066 42 3PY -0.06884 0.00005 0.04211 -0.02160 -0.04730 43 3PZ 0.00003 0.08926 -0.00001 0.00000 0.00002 44 4XX 0.01929 0.00000 -0.00249 -0.00241 0.01303 45 4YY -0.00837 -0.00001 0.01492 0.00640 -0.00592 46 4ZZ -0.01211 0.00001 -0.00318 -0.00490 -0.00802 47 4XY 0.01680 -0.00001 0.01605 0.00990 0.01036 48 4XZ -0.00001 -0.02312 0.00000 0.00000 -0.00001 49 4YZ -0.00001 -0.02952 -0.00001 0.00000 0.00000 50 6 H 1S -0.03596 0.06907 -0.00194 -0.00766 -0.02888 51 2S -0.08589 0.15831 0.04292 -0.00858 -0.05963 52 7 C 1S -0.00307 0.00000 0.01804 0.00922 -0.00400 53 2S 0.00972 0.00000 -0.04260 -0.01704 0.00950 54 2PX 0.01073 -0.00001 0.09598 0.03232 0.00558 55 2PY 0.00445 0.00000 0.03683 0.00607 0.01654 56 2PZ 0.00000 -0.02120 -0.00001 0.00000 -0.00001 57 3S 0.03808 0.00002 -0.05509 -0.02604 0.02768 58 3PX 0.04561 -0.00003 0.00637 0.01781 0.02884 59 3PY 0.02334 -0.00003 -0.00087 0.00150 0.02157 60 3PZ -0.00003 -0.08385 0.00000 0.00000 -0.00002 61 4XX 0.00512 0.00000 0.00244 0.00362 0.00361 62 4YY -0.00326 0.00000 0.00218 -0.00093 -0.00212 63 4ZZ -0.00008 0.00000 -0.00209 -0.00139 -0.00066 64 4XY 0.00098 0.00000 0.00619 0.00276 0.00105 65 4XZ 0.00000 -0.00119 0.00000 0.00000 0.00000 66 4YZ 0.00000 -0.00251 0.00000 0.00000 0.00000 67 8 H 1S -0.03599 -0.06907 -0.00195 -0.00766 -0.02891 68 2S -0.08594 -0.15827 0.04289 -0.00859 -0.05967 69 9 H 1S 0.01770 0.00000 0.05262 0.02032 0.01781 70 2S -0.01132 0.00001 0.07945 0.03099 -0.00277 71 10 H 1S -0.00210 0.00382 -0.02307 -0.00975 -0.00553 72 2S -0.02575 -0.05709 0.00338 -0.00516 -0.02098 73 11 H 1S -0.00209 -0.00382 -0.02306 -0.00975 -0.00552 74 2S -0.02571 0.05709 0.00338 -0.00516 -0.02095 26 27 28 29 30 26 3PZ 0.46088 27 4XX 0.00000 0.00168 28 4YY 0.00000 0.00029 0.00318 29 4ZZ -0.00001 0.00001 0.00022 0.00058 30 4XY 0.00000 -0.00041 -0.00006 0.00036 0.00217 31 4XZ -0.00226 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.02086 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.05514 0.00607 -0.00019 0.00173 0.00316 34 2S -0.06650 0.00084 -0.00113 0.00165 0.00555 35 5 C 1S 0.00001 -0.00282 -0.00611 0.00083 -0.00603 36 2S -0.00002 0.00409 0.01062 -0.00157 0.01061 37 2PX 0.00003 0.00849 -0.01719 -0.00041 -0.00845 38 2PY 0.00002 -0.00908 -0.00673 0.00003 -0.00460 39 2PZ -0.02912 0.00000 0.00000 0.00000 0.00000 40 3S -0.00003 0.00447 0.01094 0.00224 0.01132 41 3PX -0.00001 0.00418 -0.00643 -0.00088 -0.00239 42 3PY 0.00003 -0.00360 -0.00232 -0.00088 -0.00073 43 3PZ 0.05419 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00054 0.00089 -0.00020 -0.00072 45 4YY -0.00001 -0.00036 -0.00053 -0.00010 0.00062 46 4ZZ 0.00001 -0.00040 -0.00045 0.00012 -0.00022 47 4XY -0.00001 -0.00031 0.00097 -0.00025 0.00096 48 4XZ -0.01647 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.02332 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.06616 -0.00268 0.00103 -0.00042 0.00287 51 2S 0.13036 -0.00402 -0.00323 -0.00065 0.00003 52 7 C 1S 0.00000 -0.00191 0.00023 -0.00001 0.00097 53 2S 0.00000 0.00433 -0.00032 -0.00005 -0.00183 54 2PX 0.00000 -0.01259 0.00293 0.00032 0.00233 55 2PY 0.00000 0.00115 -0.00242 -0.00202 0.00112 56 2PZ -0.01455 0.00000 0.00000 0.00000 0.00000 57 3S 0.00002 0.00465 0.00109 -0.00070 -0.00535 58 3PX -0.00002 -0.00471 0.00411 0.00094 0.00280 59 3PY -0.00002 0.00091 0.00008 -0.00080 -0.00013 60 3PZ -0.06153 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00015 0.00022 -0.00011 0.00048 62 4YY 0.00000 -0.00027 -0.00012 -0.00002 -0.00005 63 4ZZ 0.00000 -0.00009 0.00014 0.00011 -0.00017 64 4XY 0.00000 -0.00050 -0.00002 0.00000 0.00011 65 4XZ -0.00019 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00248 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.06615 -0.00267 0.00103 -0.00042 0.00287 68 2S -0.13033 -0.00402 -0.00323 -0.00065 0.00003 69 9 H 1S 0.00000 -0.00415 0.00056 -0.00075 0.00161 70 2S 0.00001 -0.00529 -0.00104 -0.00082 0.00254 71 10 H 1S 0.00065 0.00019 0.00081 0.00072 -0.00122 72 2S -0.04595 -0.00116 -0.00050 0.00047 -0.00043 73 11 H 1S -0.00065 0.00019 0.00081 0.00072 -0.00122 74 2S 0.04595 -0.00116 -0.00050 0.00047 -0.00043 31 32 33 34 35 31 4XZ 0.00042 32 4YZ -0.00012 0.00120 33 4 H 1S -0.00603 -0.00004 0.21202 34 2S -0.00386 -0.00144 0.11967 0.08666 35 5 C 1S 0.00000 0.00000 -0.00583 -0.00529 2.05042 36 2S 0.00000 0.00000 0.01264 0.01033 -0.06010 37 2PX 0.00000 0.00000 -0.02071 -0.03051 -0.00787 38 2PY 0.00000 0.00000 -0.01342 0.00061 -0.01355 39 2PZ 0.00629 0.00773 -0.00765 -0.00523 0.00001 40 3S 0.00000 0.00000 0.03238 0.02549 -0.16747 41 3PX 0.00000 0.00000 -0.00740 -0.00818 -0.00877 42 3PY 0.00000 0.00000 -0.00755 0.00023 -0.01263 43 3PZ 0.00263 0.00581 -0.02064 -0.01805 0.00000 44 4XX 0.00000 0.00000 -0.00181 -0.00256 -0.01415 45 4YY 0.00000 0.00000 0.00067 0.00152 -0.01655 46 4ZZ 0.00000 0.00000 0.00004 0.00044 -0.01828 47 4XY 0.00000 0.00000 0.00142 0.00227 0.00055 48 4XZ 0.00006 -0.00089 0.00171 0.00229 0.00000 49 4YZ 0.00044 -0.00050 0.00229 0.00286 0.00000 50 6 H 1S -0.00334 -0.00181 -0.00235 0.00133 -0.05580 51 2S -0.00302 0.00135 -0.02294 -0.01789 -0.00724 52 7 C 1S 0.00000 0.00000 0.00210 0.00419 0.01117 53 2S 0.00000 0.00000 -0.00397 -0.00813 -0.02137 54 2PX 0.00000 0.00000 0.00977 0.02376 0.06066 55 2PY 0.00000 0.00000 -0.00360 -0.00762 -0.02745 56 2PZ 0.00118 -0.00188 0.00375 0.00603 0.00001 57 3S 0.00000 0.00000 -0.01476 -0.02172 0.00154 58 3PX 0.00000 0.00000 0.01182 0.01733 0.01201 59 3PY 0.00000 0.00000 -0.00361 -0.00616 -0.00738 60 3PZ 0.00076 -0.00314 0.01159 0.01289 0.00000 61 4XX 0.00000 0.00000 0.00086 0.00050 -0.00431 62 4YY 0.00000 0.00000 -0.00032 0.00017 0.00001 63 4ZZ 0.00000 0.00000 -0.00003 0.00029 0.00182 64 4XY 0.00000 0.00000 0.00057 0.00096 0.00482 65 4XZ -0.00013 -0.00023 0.00039 0.00034 0.00000 66 4YZ 0.00007 0.00014 0.00001 -0.00003 0.00000 67 8 H 1S 0.00334 0.00181 0.00585 0.01295 -0.05580 68 2S 0.00302 -0.00134 0.01251 0.02005 -0.00724 69 9 H 1S 0.00000 0.00000 0.00345 0.00665 0.01079 70 2S 0.00000 0.00000 0.00517 0.00921 0.01656 71 10 H 1S -0.00026 0.00118 -0.00232 -0.00199 0.00560 72 2S 0.00037 -0.00036 0.00507 0.00803 0.00778 73 11 H 1S 0.00026 -0.00118 0.00126 0.00347 0.00560 74 2S -0.00037 0.00036 -0.00549 -0.00207 0.00778 36 37 38 39 40 36 2S 0.32479 37 2PX 0.01882 0.35897 38 2PY 0.01874 -0.05469 0.37026 39 2PZ -0.00001 0.00001 0.00001 0.43290 40 3S 0.27292 0.00332 0.04541 -0.00002 0.27415 41 3PX 0.01666 0.12539 -0.01964 0.00000 0.00868 42 3PY 0.02404 -0.02918 0.13374 -0.00001 0.02360 43 3PZ -0.00001 0.00001 0.00000 0.16567 -0.00002 44 4XX -0.00750 0.00281 -0.01794 0.00000 -0.00822 45 4YY -0.00338 -0.00707 -0.00147 0.00001 -0.00362 46 4ZZ 0.00015 -0.00167 0.02111 -0.00001 0.00402 47 4XY -0.00067 -0.02117 -0.01024 0.00000 -0.00296 48 4XZ 0.00000 0.00001 0.00000 -0.00361 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.02647 0.00000 50 6 H 1S 0.10983 -0.03516 0.14682 -0.22714 0.10550 51 2S 0.02255 -0.02845 0.12300 -0.21036 0.02007 52 7 C 1S -0.02110 -0.05729 0.03549 -0.00001 0.00247 53 2S 0.03685 0.11263 -0.07272 0.00002 0.01145 54 2PX -0.13100 -0.24333 0.15083 -0.00004 -0.11164 55 2PY 0.06081 0.14457 -0.05780 0.00002 0.02833 56 2PZ -0.00001 -0.00003 0.00002 0.00701 0.00000 57 3S 0.01082 0.12518 -0.10589 0.00002 -0.02088 58 3PX -0.03591 -0.12596 0.06345 -0.00001 -0.02028 59 3PY 0.02227 0.06847 -0.04419 0.00002 0.00795 60 3PZ -0.00001 -0.00001 0.00001 0.01389 0.00000 61 4XX 0.00759 0.00302 -0.00654 0.00000 0.00534 62 4YY -0.00092 -0.00238 0.00672 0.00000 -0.00071 63 4ZZ -0.00440 -0.00780 0.00451 0.00000 -0.00253 64 4XY -0.00944 -0.00741 -0.00030 0.00000 -0.00918 65 4XZ 0.00000 0.00000 0.00000 -0.00968 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00826 0.00000 67 8 H 1S 0.10982 -0.03516 0.14691 0.22708 0.10549 68 2S 0.02255 -0.02847 0.12308 0.21034 0.02008 69 9 H 1S -0.02602 -0.02149 0.00907 0.00000 -0.04125 70 2S -0.03600 -0.04438 0.02417 0.00000 -0.04674 71 10 H 1S -0.01666 -0.02841 0.01419 0.02042 -0.01207 72 2S -0.01850 -0.04376 0.04172 0.05340 -0.01048 73 11 H 1S -0.01666 -0.02841 0.01418 -0.02043 -0.01206 74 2S -0.01850 -0.04376 0.04170 -0.05342 -0.01047 41 42 43 44 45 41 3PX 0.04986 42 3PY -0.00848 0.05167 43 3PZ 0.00000 0.00000 0.07370 44 4XX 0.00114 -0.00671 0.00000 0.00201 45 4YY -0.00262 0.00018 0.00000 -0.00028 0.00095 46 4ZZ -0.00071 0.00729 0.00000 -0.00102 0.00005 47 4XY -0.00619 -0.00228 0.00000 0.00051 0.00060 48 4XZ 0.00000 0.00000 -0.00395 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00724 0.00000 0.00000 50 6 H 1S -0.00969 0.05949 -0.08002 -0.00980 -0.00021 51 2S -0.01132 0.04781 -0.06427 -0.00770 0.00145 52 7 C 1S -0.01010 0.00973 0.00000 -0.00523 0.00062 53 2S 0.02888 -0.02492 0.00001 0.00910 -0.00235 54 2PX -0.08813 0.05911 -0.00002 0.00045 0.00333 55 2PY 0.06623 -0.01603 0.00000 0.00922 -0.00861 56 2PZ -0.00001 0.00000 -0.00824 0.00000 0.00000 57 3S 0.03074 -0.03857 0.00002 0.01204 -0.00312 58 3PX -0.04415 0.02478 -0.00001 0.00026 0.00093 59 3PY 0.03029 -0.01474 0.00000 0.00558 -0.00440 60 3PZ 0.00000 0.00000 -0.00788 0.00000 0.00000 61 4XX 0.00198 -0.00172 0.00000 0.00032 -0.00020 62 4YY -0.00086 0.00256 0.00000 -0.00019 0.00000 63 4ZZ -0.00357 0.00134 0.00000 -0.00039 0.00038 64 4XY -0.00266 0.00002 0.00000 0.00059 0.00006 65 4XZ 0.00000 0.00000 -0.00393 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00340 0.00000 0.00000 67 8 H 1S -0.00969 0.05951 0.08000 -0.00980 -0.00020 68 2S -0.01132 0.04782 0.06426 -0.00770 0.00146 69 9 H 1S -0.00594 0.00860 0.00000 0.00798 -0.00258 70 2S -0.01239 0.01400 0.00000 0.00429 -0.00074 71 10 H 1S -0.01971 0.00406 0.01287 -0.00062 0.00249 72 2S -0.02106 0.01449 0.01829 -0.00353 0.00287 73 11 H 1S -0.01970 0.00405 -0.01288 -0.00062 0.00249 74 2S -0.02106 0.01449 -0.01830 -0.00352 0.00287 46 47 48 49 50 46 4ZZ 0.00143 47 4XY -0.00079 0.00230 48 4XZ 0.00000 0.00000 0.00089 49 4YZ 0.00000 0.00000 0.00035 0.00281 50 6 H 1S 0.00838 -0.00293 0.00062 -0.01676 0.21949 51 2S 0.00685 -0.00255 -0.00141 -0.01921 0.18255 52 7 C 1S 0.00240 0.00477 0.00000 0.00000 0.00921 53 2S -0.00516 -0.00893 0.00000 0.00000 -0.02137 54 2PX 0.00559 0.01310 0.00000 0.00000 0.02321 55 2PY -0.00538 0.00296 0.00000 0.00000 -0.02259 56 2PZ 0.00000 0.00000 0.01043 -0.00744 0.01784 57 3S -0.00719 -0.00868 0.00000 0.00000 -0.04430 58 3PX 0.00247 0.00653 0.00000 0.00000 0.01680 59 3PY -0.00347 0.00153 0.00000 0.00000 -0.01949 60 3PZ 0.00000 0.00000 0.00687 -0.00040 -0.00297 61 4XX -0.00044 0.00054 0.00000 0.00000 -0.00053 62 4YY 0.00034 -0.00003 0.00000 0.00000 0.00227 63 4ZZ 0.00035 -0.00019 0.00000 0.00000 0.00125 64 4XY -0.00021 0.00080 0.00000 0.00000 -0.00317 65 4XZ 0.00000 0.00000 0.00022 -0.00065 0.00525 66 4YZ 0.00000 0.00000 -0.00058 0.00109 -0.00589 67 8 H 1S 0.00837 -0.00293 -0.00062 0.01677 -0.03279 68 2S 0.00684 -0.00254 0.00141 0.01922 -0.06898 69 9 H 1S -0.00227 0.00560 0.00000 0.00000 -0.01125 70 2S -0.00092 0.00729 0.00000 0.00000 -0.00569 71 10 H 1S 0.00107 -0.00387 -0.00557 0.00571 -0.01686 72 2S 0.00279 -0.00196 -0.00344 0.00913 -0.02700 73 11 H 1S 0.00107 -0.00386 0.00557 -0.00571 0.02878 74 2S 0.00279 -0.00196 0.00344 -0.00913 0.05946 51 52 53 54 55 51 2S 0.18520 52 7 C 1S 0.01097 2.05063 53 2S -0.02354 -0.05326 0.30082 54 2PX 0.04472 -0.00117 -0.00098 0.38978 55 2PY -0.04028 0.00183 -0.00322 0.00848 0.39878 56 2PZ 0.03526 0.00000 0.00000 0.00000 0.00000 57 3S -0.03653 -0.17938 0.27991 -0.02345 0.00534 58 3PX 0.01678 -0.00154 0.00607 0.17552 -0.00209 59 3PY -0.02586 -0.00107 0.00095 -0.00356 0.18445 60 3PZ -0.00201 0.00000 0.00000 0.00000 0.00001 61 4XX -0.00244 -0.01685 -0.00374 -0.00300 0.01617 62 4YY 0.00214 -0.01828 -0.00080 0.00655 0.00060 63 4ZZ 0.00230 -0.01889 0.00057 0.00223 -0.01996 64 4XY -0.00089 -0.00128 0.00271 0.01860 0.00843 65 4XZ 0.00496 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00696 0.00000 0.00000 0.00000 -0.00001 67 8 H 1S -0.06898 0.00921 -0.02137 0.02321 -0.02260 68 2S -0.08781 0.01097 -0.02354 0.04473 -0.04030 69 9 H 1S -0.00797 -0.05286 0.10079 0.19472 0.18014 70 2S 0.00105 -0.00662 0.02166 0.17571 0.15688 71 10 H 1S -0.01955 -0.05347 0.10313 0.02092 -0.15125 72 2S -0.03445 -0.00771 0.02522 0.02046 -0.12785 73 11 H 1S 0.04439 -0.05347 0.10313 0.02093 -0.15113 74 2S 0.07753 -0.00771 0.02522 0.02047 -0.12775 56 57 58 59 60 56 2PZ 0.40621 57 3S -0.00001 0.28256 58 3PX 0.00000 -0.00889 0.08563 59 3PY 0.00000 0.00868 -0.00399 0.08697 60 3PZ 0.19709 -0.00001 0.00000 0.00001 0.10229 61 4XX 0.00000 -0.00224 -0.00111 0.00753 0.00000 62 4YY -0.00001 -0.00035 0.00282 -0.00007 -0.00001 63 4ZZ 0.00002 0.00121 0.00130 -0.00925 0.00001 64 4XY 0.00000 0.00244 0.00802 0.00386 0.00000 65 4XZ 0.00444 0.00000 0.00000 0.00000 0.00200 66 4YZ -0.02343 0.00000 0.00000 -0.00001 -0.01084 67 8 H 1S -0.01783 -0.04430 0.01681 -0.01948 0.00298 68 2S -0.03525 -0.03655 0.01680 -0.02586 0.00202 69 9 H 1S -0.00005 0.08946 0.08742 0.08099 -0.00002 70 2S -0.00005 0.01368 0.07534 0.06911 -0.00002 71 10 H 1S -0.21645 0.09317 0.01366 -0.06989 -0.10380 72 2S -0.18208 0.01707 0.01050 -0.06084 -0.08120 73 11 H 1S 0.21653 0.09317 0.01366 -0.06983 0.10383 74 2S 0.18215 0.01708 0.01050 -0.06080 0.08124 61 62 63 64 65 61 4XX 0.00106 62 4YY 0.00008 0.00034 63 4ZZ -0.00071 0.00020 0.00120 64 4XY 0.00016 0.00024 -0.00030 0.00123 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00027 66 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00045 67 8 H 1S -0.00052 0.00227 0.00124 -0.00317 -0.00524 68 2S -0.00244 0.00215 0.00229 -0.00089 -0.00496 69 9 H 1S 0.00499 0.00331 -0.00733 0.01406 0.00000 70 2S 0.00492 0.00289 -0.00679 0.01206 0.00000 71 10 H 1S -0.00739 0.00035 0.00822 -0.00124 -0.00290 72 2S -0.00586 0.00048 0.00663 -0.00173 -0.00319 73 11 H 1S -0.00739 0.00034 0.00823 -0.00124 0.00290 74 2S -0.00586 0.00047 0.00664 -0.00173 0.00319 66 67 68 69 70 66 4YZ 0.00154 67 8 H 1S 0.00589 0.21949 68 2S 0.00696 0.18257 0.18522 69 9 H 1S 0.00000 -0.01124 -0.00796 0.21135 70 2S 0.00000 -0.00569 0.00105 0.16447 0.14304 71 10 H 1S 0.01301 0.02878 0.04439 -0.02148 -0.04135 72 2S 0.01193 0.05947 0.07753 -0.03890 -0.03826 73 11 H 1S -0.01300 -0.01686 -0.01956 -0.02148 -0.04135 74 2S -0.01193 -0.02701 -0.03446 -0.03891 -0.03826 71 72 73 74 71 10 H 1S 0.21100 72 2S 0.15948 0.14036 73 11 H 1S -0.02259 -0.04211 0.21100 74 2S -0.04211 -0.04813 0.15949 0.14036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06349 2 2S -0.02908 0.43260 3 2PX 0.00000 0.00000 0.37959 4 2PY 0.00000 0.00000 0.00000 0.66136 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49870 6 3S -0.03742 0.37793 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09737 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26008 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12285 10 4XX -0.00082 -0.00003 0.00000 0.00000 0.00000 11 4YY -0.00040 -0.01188 0.00000 0.00000 0.00000 12 4ZZ -0.00104 0.00584 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 H 1S -0.00150 0.02479 0.01773 0.01678 0.06296 17 2S 0.00075 -0.00963 0.00691 0.00662 0.02567 18 3 O 1S 0.00000 0.00001 -0.00014 -0.00001 0.00000 19 2S 0.00000 -0.00088 0.00499 0.00123 0.00000 20 2PX -0.00009 0.00570 0.03007 0.00907 0.00000 21 2PY -0.00002 0.00145 0.00991 0.00095 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 23 3S 0.00055 -0.00980 0.00409 -0.00966 0.00000 24 3PX -0.00125 0.01341 0.03279 0.01008 0.00000 25 3PY -0.00028 0.00386 0.01729 -0.00550 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00552 27 4XX -0.00009 0.00198 0.00059 0.00314 0.00000 28 4YY -0.00001 0.00023 0.00115 0.00002 0.00000 29 4ZZ 0.00000 -0.00016 -0.00032 0.00015 0.00000 30 4XY -0.00012 0.00220 0.00362 -0.00015 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00117 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 33 4 H 1S -0.00150 0.02478 0.01770 0.01665 0.06313 34 2S 0.00075 -0.00964 0.00690 0.00657 0.02574 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00004 -0.00012 -0.00003 0.00000 37 2PX 0.00000 -0.00025 -0.00075 -0.00006 0.00000 38 2PY 0.00000 0.00001 -0.00005 0.00001 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 40 3S 0.00014 -0.00246 -0.00267 -0.00112 0.00000 41 3PX -0.00003 0.00016 -0.00399 0.00061 0.00000 42 3PY 0.00000 0.00010 -0.00018 0.00039 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00089 44 4XX 0.00000 0.00002 0.00013 0.00000 0.00000 45 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 2S -0.00001 0.00007 -0.00037 0.00053 0.00022 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00004 0.00010 -0.00001 0.00000 58 3PX 0.00000 0.00014 0.00020 -0.00003 0.00000 59 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S -0.00001 0.00007 -0.00037 0.00053 0.00022 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.61062 7 3PX 0.00000 0.09545 8 3PY 0.00000 0.00000 0.38489 9 3PZ 0.00000 0.00000 0.00000 0.11238 10 4XX -0.00142 0.00000 0.00000 0.00000 0.00107 11 4YY -0.02011 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00884 0.00000 0.00000 0.00000 -0.00012 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 H 1S 0.02773 0.01549 0.02071 0.05119 -0.00054 17 2S -0.03488 0.00935 0.01448 0.03335 -0.00062 18 3 O 1S 0.00097 -0.00006 0.00032 0.00000 -0.00005 19 2S -0.01739 0.00073 -0.00045 0.00000 0.00158 20 2PX 0.00794 0.01972 0.01010 0.00000 0.00075 21 2PY -0.00024 0.00874 -0.00621 0.00000 0.00218 22 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 23 3S -0.03776 -0.01143 -0.03118 0.00000 0.00163 24 3PX 0.01448 0.01519 0.00972 0.00000 0.00090 25 3PY -0.00264 0.01425 -0.02349 0.00000 0.00297 26 3PZ 0.00000 0.00000 0.00000 -0.00567 0.00000 27 4XX 0.00181 0.00047 0.00363 0.00000 0.00005 28 4YY 0.00035 0.00179 0.00042 0.00000 0.00023 29 4ZZ -0.00096 -0.00074 0.00091 0.00000 -0.00004 30 4XY 0.00186 0.00078 0.00070 0.00000 0.00010 31 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 33 4 H 1S 0.02773 0.01545 0.02057 0.05136 -0.00054 34 2S -0.03490 0.00933 0.01439 0.03346 -0.00063 35 5 C 1S 0.00008 0.00013 0.00005 0.00000 0.00000 36 2S -0.00156 -0.00156 -0.00089 0.00000 0.00002 37 2PX -0.00592 -0.00694 -0.00092 0.00000 0.00026 38 2PY 0.00007 -0.00045 0.00050 0.00000 0.00002 39 2PZ 0.00000 0.00000 0.00000 -0.00012 0.00000 40 3S -0.01326 -0.00542 -0.00546 0.00000 -0.00007 41 3PX -0.00110 -0.00814 0.00129 0.00000 0.00045 42 3PY 0.00033 -0.00027 0.00232 0.00000 0.00002 43 3PZ 0.00000 0.00000 0.00000 -0.00204 0.00000 44 4XX 0.00032 0.00096 0.00001 0.00000 0.00002 45 4YY -0.00006 -0.00044 0.00003 0.00000 0.00000 46 4ZZ -0.00002 0.00004 -0.00002 0.00000 0.00000 47 4XY -0.00010 -0.00015 0.00004 0.00000 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00033 -0.00029 -0.00012 0.00003 0.00000 51 2S 0.00093 -0.00136 0.00291 0.00072 -0.00007 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00005 0.00000 0.00000 0.00000 54 2PX 0.00008 0.00021 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00077 0.00108 -0.00009 0.00000 0.00000 58 3PX 0.00208 0.00165 -0.00032 0.00000 -0.00003 59 3PY 0.00005 0.00006 0.00006 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00033 -0.00029 -0.00012 0.00003 0.00000 68 2S 0.00092 -0.00135 0.00291 0.00072 -0.00007 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00002 -0.00012 0.00001 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00005 -0.00004 -0.00001 -0.00002 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00005 -0.00004 -0.00001 -0.00002 0.00000 11 12 13 14 15 11 4YY 0.00302 12 4ZZ -0.00022 0.00092 13 4XY 0.00000 0.00000 0.00315 14 4XZ 0.00000 0.00000 0.00000 0.00210 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 16 2 H 1S 0.00081 0.00163 0.00136 0.00290 0.00325 17 2S 0.00204 0.00047 0.00016 0.00047 0.00043 18 3 O 1S -0.00001 0.00000 -0.00008 0.00000 0.00000 19 2S 0.00028 -0.00013 0.00166 0.00000 0.00000 20 2PX 0.00080 -0.00034 0.00428 0.00000 0.00000 21 2PY -0.00001 -0.00006 -0.00003 0.00000 0.00000 22 2PZ 0.00000 0.00000 0.00000 0.00220 0.00033 23 3S 0.00041 -0.00080 0.00200 0.00000 0.00000 24 3PX 0.00150 -0.00187 0.00187 0.00000 0.00000 25 3PY -0.00014 -0.00047 0.00005 0.00000 0.00000 26 3PZ 0.00000 0.00000 0.00000 0.00421 0.00050 27 4XX 0.00017 -0.00002 0.00004 0.00000 0.00000 28 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 29 4ZZ 0.00001 0.00001 -0.00005 0.00000 0.00000 30 4XY -0.00001 -0.00002 0.00005 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00011 32 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 33 4 H 1S 0.00079 0.00166 0.00135 0.00290 0.00324 34 2S 0.00203 0.00049 0.00016 0.00047 0.00043 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00002 0.00000 0.00000 37 2PX -0.00001 0.00000 0.00007 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00030 0.00000 0.00011 0.00000 0.00000 41 3PX -0.00039 0.00020 0.00016 0.00000 0.00000 42 3PY -0.00001 0.00002 -0.00010 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00022 0.00001 44 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00002 0.00001 -0.00001 -0.00010 0.00001 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00002 0.00001 -0.00001 -0.00010 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21202 17 2S 0.07876 0.08662 18 3 O 1S 0.00000 -0.00001 2.07751 19 2S -0.00008 0.00027 -0.04222 0.51164 20 2PX -0.00027 -0.00311 0.00000 0.00000 0.47946 21 2PY 0.00001 -0.00011 0.00000 0.00000 0.00000 22 2PZ -0.00021 -0.00242 0.00000 0.00000 0.00000 23 3S -0.00293 -0.00064 -0.04337 0.46300 0.00000 24 3PX -0.00386 -0.00911 0.00000 0.00000 0.12366 25 3PY 0.00010 -0.00030 0.00000 0.00000 0.00000 26 3PZ -0.00363 -0.00957 0.00000 0.00000 0.00000 27 4XX 0.00019 0.00014 -0.00060 0.00253 0.00000 28 4YY 0.00000 -0.00011 -0.00036 -0.00553 0.00000 29 4ZZ 0.00002 0.00019 -0.00034 -0.00681 0.00000 30 4XY -0.00002 -0.00007 0.00000 0.00000 0.00000 31 4XZ 0.00013 0.00018 0.00000 0.00000 0.00000 32 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 33 4 H 1S -0.00134 -0.01023 0.00000 -0.00008 -0.00027 34 2S -0.01023 -0.01712 -0.00001 0.00027 -0.00310 35 5 C 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00014 36 2S 0.00000 0.00017 -0.00002 0.00067 0.00703 37 2PX 0.00000 0.00063 -0.00034 0.00754 0.01081 38 2PY 0.00000 0.00000 -0.00028 0.00681 0.01906 39 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 40 3S 0.00029 0.00185 0.00127 -0.01778 0.00491 41 3PX 0.00023 0.00125 0.00037 -0.00405 0.00042 42 3PY 0.00007 -0.00001 0.00025 -0.00236 0.00559 43 3PZ -0.00019 -0.00080 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00005 -0.00001 0.00037 -0.00028 45 4YY 0.00000 0.00001 -0.00004 0.00108 0.00170 46 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00025 47 4XY 0.00000 0.00001 -0.00012 0.00260 0.00253 48 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00012 0.00000 -0.00002 -0.00003 51 2S 0.00012 0.00146 -0.00005 0.00026 -0.00047 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 -0.00002 -0.00005 54 2PX 0.00000 -0.00002 0.00000 -0.00012 -0.00021 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00012 0.00006 -0.00099 -0.00129 58 3PX -0.00001 -0.00031 0.00001 -0.00061 -0.00204 59 3PY 0.00000 0.00000 -0.00001 0.00008 0.00002 60 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00001 0.00003 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 68 2S -0.00006 -0.00057 -0.00005 0.00027 -0.00047 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00009 0.00014 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 0.00000 0.00003 -0.00014 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00002 0.00000 0.00003 -0.00014 21 22 23 24 25 21 2PY 0.65368 22 2PZ 0.00000 0.87184 23 3S 0.00000 0.00000 0.83934 24 3PX 0.00000 0.00000 0.00000 0.12823 25 3PY 0.20792 0.00000 0.00000 0.00000 0.26453 26 3PZ 0.00000 0.31686 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00201 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.01858 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.01034 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00001 -0.00021 -0.00293 -0.00386 0.00010 34 2S -0.00011 -0.00243 -0.00062 -0.00910 -0.00030 35 5 C 1S -0.00017 0.00000 0.00105 -0.00138 -0.00229 36 2S 0.00989 0.00000 -0.01468 0.01281 0.02299 37 2PX 0.02439 0.00000 0.00498 0.00546 0.03284 38 2PY 0.01407 0.00000 -0.00271 0.02104 0.00911 39 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 40 3S 0.01091 0.00000 -0.07738 0.00896 0.02501 41 3PX 0.00885 0.00000 -0.01285 -0.00384 0.01347 42 3PY 0.00055 0.00000 -0.01838 0.00715 -0.00502 43 3PZ 0.00000 0.01037 0.00000 0.00000 0.00000 44 4XX 0.00262 0.00000 -0.00060 -0.00047 0.00466 45 4YY -0.00059 0.00000 0.00361 0.00229 -0.00117 46 4ZZ -0.00030 0.00000 -0.00051 -0.00117 -0.00192 47 4XY 0.00229 0.00000 0.00222 0.00063 0.00068 48 4XZ 0.00000 0.00132 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00170 0.00000 0.00000 0.00000 50 6 H 1S -0.00012 -0.00012 -0.00008 -0.00039 -0.00271 51 2S -0.00397 -0.00393 0.00862 -0.00113 -0.01453 52 7 C 1S 0.00000 0.00000 0.00003 0.00006 0.00000 53 2S 0.00000 0.00000 -0.00115 -0.00141 0.00010 54 2PX -0.00001 0.00000 -0.00402 -0.00367 -0.00009 55 2PY 0.00000 0.00000 -0.00020 -0.00010 0.00026 56 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 57 3S 0.00016 0.00000 -0.00659 -0.00553 0.00076 58 3PX -0.00061 0.00000 -0.00171 -0.00642 -0.00177 59 3PY 0.00038 0.00000 0.00003 -0.00009 0.00234 60 3PZ 0.00000 -0.00150 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00011 0.00046 0.00007 62 4YY 0.00000 0.00000 0.00003 -0.00004 0.00000 63 4ZZ 0.00000 0.00000 -0.00003 -0.00006 0.00000 64 4XY 0.00000 0.00000 0.00005 0.00006 -0.00002 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00012 -0.00012 -0.00008 -0.00039 -0.00271 68 2S -0.00397 -0.00392 0.00861 -0.00113 -0.01454 69 9 H 1S 0.00000 0.00000 0.00002 0.00003 0.00001 70 2S -0.00001 0.00000 0.00139 0.00126 -0.00004 71 10 H 1S 0.00000 0.00000 -0.00015 -0.00022 0.00002 72 2S 0.00006 0.00038 0.00026 -0.00073 0.00040 73 11 H 1S 0.00000 0.00000 -0.00015 -0.00022 0.00002 74 2S 0.00006 0.00038 0.00026 -0.00073 0.00040 26 27 28 29 30 26 3PZ 0.46088 27 4XX 0.00000 0.00168 28 4YY 0.00000 0.00010 0.00318 29 4ZZ 0.00000 0.00000 0.00007 0.00058 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00217 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00363 0.00019 0.00000 0.00002 -0.00002 34 2S -0.00960 0.00014 -0.00011 0.00019 -0.00007 35 5 C 1S 0.00000 -0.00005 -0.00011 0.00000 -0.00018 36 2S 0.00000 0.00073 0.00191 -0.00011 0.00197 37 2PX 0.00000 -0.00095 0.00402 0.00003 0.00134 38 2PY 0.00000 0.00212 0.00077 0.00000 0.00074 39 2PZ -0.00565 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00124 0.00305 0.00051 0.00096 41 3PX 0.00000 -0.00097 0.00230 0.00026 0.00000 42 3PY 0.00000 0.00129 0.00055 0.00026 0.00000 43 3PZ 0.02382 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00006 0.00025 -0.00001 -0.00013 45 4YY 0.00000 -0.00010 -0.00005 -0.00001 0.00011 46 4ZZ 0.00000 -0.00003 -0.00003 0.00001 -0.00002 47 4XY 0.00000 -0.00005 0.00017 -0.00002 0.00019 48 4XZ 0.00229 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00327 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00333 -0.00002 0.00001 0.00000 0.00003 51 2S -0.01705 -0.00036 -0.00039 -0.00006 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00005 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00031 -0.00001 0.00000 -0.00001 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ -0.00026 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00039 0.00004 -0.00003 -0.00005 58 3PX 0.00000 0.00095 -0.00049 -0.00011 -0.00007 59 3PY 0.00000 -0.00003 0.00000 0.00001 0.00000 60 3PZ -0.00716 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00332 -0.00002 0.00001 0.00000 0.00003 68 2S -0.01703 -0.00036 -0.00039 -0.00006 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00005 0.00000 0.00000 0.00001 71 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 72 2S 0.00234 -0.00006 -0.00001 0.00001 0.00000 73 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 74 2S 0.00234 -0.00006 -0.00001 0.00001 0.00000 31 32 33 34 35 31 4XZ 0.00042 32 4YZ 0.00000 0.00120 33 4 H 1S 0.00013 0.00000 0.21202 34 2S 0.00019 -0.00001 0.07878 0.08666 35 5 C 1S 0.00000 0.00000 0.00000 -0.00001 2.05042 36 2S 0.00000 0.00000 0.00000 0.00017 -0.01316 37 2PX 0.00000 0.00000 0.00000 0.00063 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00065 0.00081 0.00000 -0.00003 0.00000 40 3S 0.00000 0.00000 0.00029 0.00185 -0.03086 41 3PX 0.00000 0.00000 0.00023 0.00124 0.00000 42 3PY 0.00000 0.00000 0.00007 -0.00001 0.00000 43 3PZ 0.00028 0.00063 -0.00019 -0.00081 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00005 -0.00112 45 4YY 0.00000 0.00000 0.00000 0.00001 -0.00131 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00145 47 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 48 4XZ -0.00001 0.00014 0.00000 -0.00001 0.00000 49 4YZ -0.00007 0.00005 0.00000 -0.00001 0.00000 50 6 H 1S 0.00002 0.00002 0.00000 0.00000 -0.00175 51 2S 0.00006 -0.00005 -0.00006 -0.00057 -0.00066 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 54 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00108 55 2PY 0.00000 0.00000 0.00000 0.00000 -0.00026 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 -0.00012 0.00007 58 3PX 0.00000 0.00000 -0.00001 -0.00031 -0.00116 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00038 60 3PZ 0.00003 -0.00002 0.00000 0.00005 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00007 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00002 0.00002 0.00000 0.00012 -0.00175 68 2S 0.00006 -0.00005 0.00012 0.00147 -0.00066 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00001 0.00022 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00000 0.00000 0.00002 0.00010 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00000 0.00000 -0.00001 0.00010 36 37 38 39 40 36 2S 0.32479 37 2PX 0.00000 0.35897 38 2PY 0.00000 0.00000 0.37026 39 2PZ 0.00000 0.00000 0.00000 0.43290 40 3S 0.22169 0.00000 0.00000 0.00000 0.27415 41 3PX 0.00000 0.07144 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.07620 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.09439 0.00000 44 4XX -0.00533 0.00000 0.00000 0.00000 -0.00518 45 4YY -0.00240 0.00000 0.00000 0.00000 -0.00228 46 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00253 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.02939 0.00129 0.03108 0.06650 0.03936 51 2S 0.01064 0.00076 0.01904 0.04504 0.01405 52 7 C 1S -0.00017 -0.00102 -0.00033 0.00000 0.00012 53 2S 0.00472 0.01943 0.00660 0.00000 0.00328 54 2PX 0.02260 0.04632 0.02050 0.00000 0.02235 55 2PY 0.00552 0.01965 0.00020 0.00000 0.00298 56 2PZ 0.00000 0.00000 0.00000 0.00048 0.00000 57 3S 0.00310 0.02506 0.01115 0.00000 -0.01040 58 3PX 0.01611 0.01697 0.01089 0.00000 0.01055 59 3PY 0.00526 0.01176 -0.00448 0.00000 0.00218 60 3PZ 0.00000 0.00000 0.00000 0.00266 0.00000 61 4XX 0.00146 0.00066 0.00114 0.00000 0.00147 62 4YY -0.00008 -0.00035 -0.00012 0.00000 -0.00016 63 4ZZ -0.00023 -0.00061 -0.00019 0.00000 -0.00050 64 4XY 0.00121 0.00132 -0.00001 0.00000 0.00063 65 4XZ 0.00000 0.00000 0.00000 0.00095 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 67 8 H 1S 0.02939 0.00129 0.03112 0.06647 0.03936 68 2S 0.01064 0.00076 0.01906 0.04502 0.01406 69 9 H 1S -0.00018 -0.00033 0.00000 0.00000 -0.00289 70 2S -0.00376 -0.00484 0.00003 0.00000 -0.01184 71 10 H 1S -0.00011 -0.00028 -0.00013 -0.00012 -0.00083 72 2S -0.00190 -0.00316 -0.00279 -0.00236 -0.00263 73 11 H 1S -0.00011 -0.00028 -0.00013 -0.00012 -0.00083 74 2S -0.00190 -0.00316 -0.00278 -0.00236 -0.00263 41 42 43 44 45 41 3PX 0.04986 42 3PY 0.00000 0.05167 43 3PZ 0.00000 0.00000 0.07370 44 4XX 0.00000 0.00000 0.00000 0.00201 45 4YY 0.00000 0.00000 0.00000 -0.00009 0.00095 46 4ZZ 0.00000 0.00000 0.00000 -0.00034 0.00002 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00050 0.01783 0.03318 -0.00115 -0.00005 51 2S 0.00067 0.01628 0.03027 -0.00268 0.00054 52 7 C 1S -0.00098 -0.00050 0.00000 -0.00008 0.00000 53 2S 0.01296 0.00588 0.00000 0.00176 -0.00021 54 2PX 0.01187 0.01015 0.00000 -0.00010 -0.00049 55 2PY 0.01137 -0.00162 0.00000 0.00160 -0.00016 56 2PZ 0.00000 0.00000 -0.00158 0.00000 0.00000 57 3S 0.01600 0.01056 0.00000 0.00331 -0.00069 58 3PX 0.00201 0.00709 0.00000 -0.00008 -0.00035 59 3PY 0.00866 -0.00513 0.00000 0.00139 -0.00054 60 3PZ 0.00000 0.00000 -0.00393 0.00000 0.00000 61 4XX 0.00065 0.00043 0.00000 0.00008 -0.00004 62 4YY -0.00033 -0.00032 0.00000 -0.00003 0.00000 63 4ZZ -0.00123 -0.00024 0.00000 -0.00003 0.00001 64 4XY 0.00014 0.00000 0.00000 -0.00014 0.00000 65 4XZ 0.00000 0.00000 0.00049 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00022 0.00000 0.00000 67 8 H 1S 0.00050 0.01785 0.03316 -0.00115 -0.00005 68 2S 0.00067 0.01630 0.03026 -0.00268 0.00055 69 9 H 1S -0.00112 0.00002 0.00000 0.00012 0.00000 70 2S -0.00514 0.00007 0.00000 0.00054 -0.00005 71 10 H 1S -0.00246 -0.00047 -0.00098 0.00000 0.00002 72 2S -0.00582 -0.00370 -0.00309 -0.00032 0.00025 73 11 H 1S -0.00246 -0.00047 -0.00098 0.00000 0.00002 74 2S -0.00582 -0.00370 -0.00309 -0.00032 0.00025 46 47 48 49 50 46 4ZZ 0.00143 47 4XY 0.00000 0.00230 48 4XZ 0.00000 0.00000 0.00089 49 4YZ 0.00000 0.00000 0.00000 0.00281 50 6 H 1S 0.00278 0.00010 0.00003 0.00456 0.21949 51 2S 0.00275 0.00002 -0.00002 0.00127 0.12017 52 7 C 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 53 2S -0.00027 0.00115 0.00000 0.00000 -0.00014 54 2PX -0.00044 0.00233 0.00000 0.00000 -0.00022 55 2PY -0.00022 -0.00007 0.00000 0.00000 -0.00020 56 2PZ 0.00000 0.00000 0.00102 0.00038 -0.00010 57 3S -0.00143 0.00060 0.00000 0.00000 -0.00300 58 3PX -0.00085 0.00035 0.00000 0.00000 -0.00207 59 3PY -0.00063 0.00010 0.00000 0.00000 -0.00222 60 3PZ 0.00000 0.00000 0.00086 0.00003 0.00022 61 4XX -0.00003 -0.00013 0.00000 0.00000 0.00000 62 4YY 0.00001 0.00000 0.00000 0.00000 0.00001 63 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 64 4XY 0.00001 0.00005 0.00000 0.00000 0.00003 65 4XZ 0.00000 0.00000 -0.00003 -0.00006 0.00003 66 4YZ 0.00000 0.00000 -0.00006 -0.00002 0.00003 67 8 H 1S 0.00277 0.00010 0.00003 0.00456 -0.00062 68 2S 0.00274 0.00002 -0.00002 0.00127 -0.01041 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S -0.00006 0.00001 0.00000 0.00000 -0.00020 71 10 H 1S 0.00000 0.00004 0.00003 0.00003 -0.00001 72 2S 0.00021 0.00008 0.00010 0.00024 -0.00090 73 11 H 1S 0.00000 0.00004 0.00003 0.00003 0.00000 74 2S 0.00021 0.00008 0.00010 0.00024 0.00046 51 52 53 54 55 51 2S 0.18520 52 7 C 1S 0.00014 2.05063 53 2S -0.00238 -0.01167 0.30082 54 2PX -0.00319 0.00000 0.00000 0.38978 55 2PY -0.00266 0.00000 0.00000 0.00000 0.39878 56 2PZ -0.00153 0.00000 0.00000 0.00000 0.00000 57 3S -0.00907 -0.03305 0.22736 0.00000 0.00000 58 3PX -0.00461 0.00000 0.00000 0.10000 0.00000 59 3PY -0.00657 0.00000 0.00000 0.00000 0.10509 60 3PZ 0.00034 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00022 -0.00133 -0.00265 0.00000 0.00000 62 4YY 0.00019 -0.00145 -0.00057 0.00000 0.00000 63 4ZZ 0.00017 -0.00149 0.00040 0.00000 0.00000 64 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00018 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.01041 0.00000 -0.00014 -0.00022 -0.00020 68 2S -0.03551 0.00014 -0.00238 -0.00319 -0.00266 69 9 H 1S -0.00027 -0.00169 0.02723 0.05285 0.04419 70 2S 0.00017 -0.00061 0.01026 0.03463 0.02794 71 10 H 1S -0.00065 -0.00171 0.02790 0.00074 0.03203 72 2S -0.00550 -0.00071 0.01195 0.00052 0.01964 73 11 H 1S 0.00034 -0.00171 0.02790 0.00074 0.03198 74 2S 0.00500 -0.00071 0.01195 0.00053 0.01961 56 57 58 59 60 56 2PZ 0.40621 57 3S 0.00000 0.28256 58 3PX 0.00000 0.00000 0.08563 59 3PY 0.00000 0.00000 0.00000 0.08697 60 3PZ 0.11230 0.00000 0.00000 0.00000 0.10229 61 4XX 0.00000 -0.00141 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00022 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00077 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00010 -0.00300 -0.00207 -0.00222 0.00022 68 2S -0.00153 -0.00908 -0.00461 -0.00658 0.00034 69 9 H 1S 0.00000 0.03353 0.03337 0.02794 0.00000 70 2S 0.00000 0.00960 0.03262 0.02704 0.00000 71 10 H 1S 0.06420 0.03494 0.00068 0.02080 0.04327 72 2S 0.03918 0.01199 0.00059 0.02053 0.03838 73 11 H 1S 0.06425 0.03494 0.00068 0.02077 0.04330 74 2S 0.03921 0.01199 0.00059 0.02050 0.03841 61 62 63 64 65 61 4XX 0.00106 62 4YY 0.00003 0.00034 63 4ZZ -0.00024 0.00007 0.00120 64 4XY 0.00000 0.00000 0.00000 0.00123 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00027 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00001 0.00000 0.00003 0.00003 68 2S -0.00022 0.00019 0.00017 0.00004 0.00014 69 9 H 1S 0.00150 0.00088 -0.00085 0.00407 0.00000 70 2S 0.00194 0.00112 -0.00237 0.00084 0.00000 71 10 H 1S -0.00088 0.00008 0.00277 0.00004 0.00013 72 2S -0.00205 0.00018 0.00267 0.00001 0.00003 73 11 H 1S -0.00088 0.00008 0.00277 0.00004 0.00013 74 2S -0.00205 0.00018 0.00267 0.00001 0.00004 66 67 68 69 70 66 4YZ 0.00154 67 8 H 1S 0.00003 0.21949 68 2S 0.00018 0.12018 0.18522 69 9 H 1S 0.00000 -0.00001 -0.00027 0.21135 70 2S 0.00000 -0.00020 0.00017 0.10827 0.14304 71 10 H 1S 0.00355 0.00000 0.00034 -0.00040 -0.00620 72 2S 0.00078 0.00046 0.00500 -0.00583 -0.01541 73 11 H 1S 0.00355 -0.00001 -0.00065 -0.00040 -0.00620 74 2S 0.00078 -0.00090 -0.00550 -0.00583 -0.01541 71 72 73 74 71 10 H 1S 0.21100 72 2S 0.10499 0.14036 73 11 H 1S -0.00043 -0.00634 0.21100 74 2S -0.00634 -0.01944 0.10499 0.14036 Gross orbital populations: 1 1 1 N 1S 1.99205 2 2S 0.82154 3 2PX 0.62213 4 2PY 0.97820 5 2PZ 0.79377 6 3S 0.87539 7 3PX 0.26920 8 3PY 0.68180 9 3PZ 0.39876 10 4XX 0.00720 11 4YY -0.02109 12 4ZZ 0.01500 13 4XY 0.01618 14 4XZ 0.01531 15 4YZ 0.01072 16 2 H 1S 0.51440 17 2S 0.17254 18 3 O 1S 1.99260 19 2S 0.90830 20 2PX 0.73109 21 2PY 0.94242 22 2PZ 1.18935 23 3S 1.01894 24 3PX 0.35391 25 3PY 0.54427 26 3PZ 0.72511 27 4XX 0.01814 28 4YY -0.00561 29 4ZZ -0.01691 30 4XY 0.01592 31 4XZ 0.00423 32 4YZ 0.00315 33 4 H 1S 0.51440 34 2S 0.17257 35 5 C 1S 1.99198 36 2S 0.69661 37 2PX 0.63851 38 2PY 0.65714 39 2PZ 0.74553 40 3S 0.51378 41 3PX 0.15809 42 3PY 0.20681 43 3PZ 0.31244 44 4XX -0.00225 45 4YY 0.00025 46 4ZZ 0.00550 47 4XY 0.01804 48 4XZ 0.00669 49 4YZ 0.02028 50 6 H 1S 0.53670 51 2S 0.33882 52 7 C 1S 1.99185 53 2S 0.67854 54 2PX 0.69941 55 2PY 0.71252 56 2PZ 0.72211 57 3S 0.63476 58 3PX 0.29255 59 3PY 0.33316 60 3PZ 0.37017 61 4XX -0.00113 62 4YY -0.00028 63 4ZZ 0.00563 64 4XY 0.00962 65 4XZ 0.00229 66 4YZ 0.01121 67 8 H 1S 0.53670 68 2S 0.33885 69 9 H 1S 0.52532 70 2S 0.32888 71 10 H 1S 0.52522 72 2S 0.31875 73 11 H 1S 0.52522 74 2S 0.31875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792513 0.300863 0.129172 0.300832 -0.058510 0.002755 2 H 0.300863 0.456171 -0.035242 -0.038926 0.003395 0.001699 3 O 0.129172 -0.035242 8.264326 -0.035254 0.215953 -0.039762 4 H 0.300832 -0.038926 -0.035254 0.456245 0.003384 -0.000624 5 C -0.058510 0.003395 0.215953 0.003384 4.802838 0.361615 6 H 0.002755 0.001699 -0.039762 -0.000624 0.361615 0.645031 7 C 0.006169 -0.000410 -0.041725 -0.000410 0.368408 -0.036673 8 H 0.002737 -0.000623 -0.039766 0.001706 0.361619 -0.056953 9 H -0.000140 0.000006 0.002842 0.000006 -0.029190 -0.000304 10 H -0.000114 -0.000012 0.002183 0.000019 -0.030054 -0.007064 11 H -0.000114 0.000019 0.002183 -0.000012 -0.030054 0.005806 7 8 9 10 11 1 N 0.006169 0.002737 -0.000140 -0.000114 -0.000114 2 H -0.000410 -0.000623 0.000006 -0.000012 0.000019 3 O -0.041725 -0.039766 0.002842 0.002183 0.002183 4 H -0.000410 0.001706 0.000006 0.000019 -0.000012 5 C 0.368408 0.361619 -0.029190 -0.030054 -0.030054 6 H -0.036673 -0.056953 -0.000304 -0.007064 0.005806 7 C 5.093178 -0.036686 0.366041 0.372256 0.372258 8 H -0.036686 0.645086 -0.000303 0.005807 -0.007067 9 H 0.366041 -0.000303 0.570928 -0.027843 -0.027844 10 H 0.372256 0.005807 -0.027843 0.561334 -0.032550 11 H 0.372258 -0.007067 -0.027844 -0.032550 0.561344 Mulliken atomic charges: 1 1 N -0.476163 2 H 0.313059 3 O -0.424910 4 H 0.313034 5 C 0.030598 6 H 0.124475 7 C -0.462406 8 H 0.124443 9 H 0.145801 10 H 0.156038 11 H 0.156031 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.149929 2 H 0.000000 3 O -0.424910 4 H 0.000000 5 C 0.279516 6 H 0.000000 7 C -0.004536 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.072937 2 H 0.096819 3 O -0.506053 4 H 0.096727 5 C 0.564912 6 H -0.087603 7 C 0.043868 8 H -0.087643 9 H -0.020098 10 H -0.013992 11 H -0.014001 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.120610 2 H 0.000000 3 O -0.506053 4 H 0.000000 5 C 0.389666 6 H 0.000000 7 C -0.004223 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4676 Y= -0.2442 Z= 0.0014 Tot= 0.5275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6586 YY= -27.3156 ZZ= -24.1188 XY= 2.9242 XZ= -0.0032 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3724 YY= -3.2846 ZZ= -0.0878 XY= 2.9242 XZ= -0.0032 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1033 YYY= -2.5431 ZZZ= 0.0033 XYY= 0.5127 XXY= -6.8826 XXZ= 0.0056 XZZ= -5.3564 YZZ= -1.3989 YYZ= -0.0005 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3721 YYYY= -64.4459 ZZZZ= -40.0782 XXXY= 18.9579 XXXZ= -0.0115 YYYX= 4.2312 YYYZ= 0.0028 ZZZX= -0.0060 ZZZY= 0.0014 XXYY= -71.8859 XXZZ= -58.0239 YYZZ= -16.5111 XXYZ= 0.0120 YYXZ= -0.0001 ZZXY= 0.9959 N-N= 1.324135434470D+02 E-N=-7.559995949869D+02 KE= 2.084298665901D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16129 29.03047 2 (A)--O -14.36406 21.96277 3 (A)--O -10.22031 15.88644 4 (A)--O -10.17344 15.88179 5 (A)--O -1.04735 2.39773 6 (A)--O -0.82160 1.91887 7 (A)--O -0.72152 1.64224 8 (A)--O -0.59726 1.51952 9 (A)--O -0.50283 1.32994 10 (A)--O -0.48918 1.64784 11 (A)--O -0.44518 1.04502 12 (A)--O -0.42124 1.73267 13 (A)--O -0.37900 1.25145 14 (A)--O -0.35666 1.17135 15 (A)--O -0.34565 1.56204 16 (A)--O -0.25379 2.20941 17 (A)--O -0.25130 2.02539 18 (A)--V 0.08326 1.37802 19 (A)--V 0.09763 1.65010 20 (A)--V 0.12771 1.50536 21 (A)--V 0.15259 1.05927 22 (A)--V 0.16156 0.95303 23 (A)--V 0.16850 1.26484 24 (A)--V 0.18033 1.19968 25 (A)--V 0.20438 1.01562 26 (A)--V 0.20868 2.06633 27 (A)--V 0.25328 1.57149 28 (A)--V 0.53608 1.73388 29 (A)--V 0.55557 1.63410 30 (A)--V 0.56666 2.52827 31 (A)--V 0.58881 1.88870 32 (A)--V 0.64667 2.61877 33 (A)--V 0.65199 1.99766 34 (A)--V 0.67714 2.64966 35 (A)--V 0.77335 2.13775 36 (A)--V 0.79317 2.59747 37 (A)--V 0.85361 2.72690 38 (A)--V 0.86097 2.64764 39 (A)--V 0.88925 2.88416 40 (A)--V 0.89235 2.61624 41 (A)--V 0.92395 2.69495 42 (A)--V 0.92878 2.53651 43 (A)--V 0.94674 2.69356 44 (A)--V 0.98288 2.74387 45 (A)--V 1.04612 2.33315 46 (A)--V 1.06136 3.28782 47 (A)--V 1.16157 2.72196 48 (A)--V 1.28175 2.30828 49 (A)--V 1.41836 2.60351 50 (A)--V 1.43360 2.58366 51 (A)--V 1.53467 2.59595 52 (A)--V 1.53615 2.77851 53 (A)--V 1.61557 2.69402 54 (A)--V 1.73056 3.07720 55 (A)--V 1.88401 3.21900 56 (A)--V 1.91390 3.11794 57 (A)--V 1.94805 3.30022 58 (A)--V 2.00400 3.27304 59 (A)--V 2.12040 3.82974 60 (A)--V 2.15680 3.45133 61 (A)--V 2.17545 3.96624 62 (A)--V 2.24674 3.48555 63 (A)--V 2.27208 3.63516 64 (A)--V 2.33531 3.65455 65 (A)--V 2.41344 3.72081 66 (A)--V 2.47670 3.78782 67 (A)--V 2.47973 3.96895 68 (A)--V 2.66012 4.33845 69 (A)--V 2.75186 4.20919 70 (A)--V 2.94594 4.65424 71 (A)--V 3.70435 9.73283 72 (A)--V 3.86205 10.40330 73 (A)--V 4.18079 10.20740 74 (A)--V 4.41596 10.27581 Total kinetic energy from orbitals= 2.084298665901D+02 Exact polarizability: 43.677 0.925 29.005 -0.002 0.003 31.100 Approx polarizability: 50.147 0.524 39.543 -0.001 0.004 41.647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000064987 -0.000182658 0.000034663 2 1 -0.000047922 -0.000011993 -0.000008144 3 8 -0.000067115 0.000264895 -0.000001592 4 1 0.000012455 0.000005606 -0.000050259 5 6 -0.000011463 -0.000083848 -0.000046121 6 1 -0.000002953 0.000019320 0.000042827 7 6 -0.000018369 -0.000026059 -0.000034902 8 1 0.000034322 0.000028350 0.000016259 9 1 0.000014665 0.000003665 0.000022807 10 1 0.000016448 -0.000007519 0.000007832 11 1 0.000004946 -0.000009759 0.000016630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264895 RMS 0.000064245 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000065( 1) -0.000183( 12) 0.000035( 23) 2 H -0.000048( 2) -0.000012( 13) -0.000008( 24) 3 O -0.000067( 3) 0.000265( 14) -0.000002( 25) 4 H 0.000012( 4) 0.000006( 15) -0.000050( 26) 5 C -0.000011( 5) -0.000084( 16) -0.000046( 27) 6 H -0.000003( 6) 0.000019( 17) 0.000043( 28) 7 C -0.000018( 7) -0.000026( 18) -0.000035( 29) 8 H 0.000034( 8) 0.000028( 19) 0.000016( 30) 9 H 0.000015( 9) 0.000004( 20) 0.000023( 31) 10 H 0.000016( 10) -0.000008( 21) 0.000008( 32) 11 H 0.000005( 11) -0.000010( 22) 0.000017( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000264895 RMS 0.000064245 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.334164305 A.U. after 9 cycles Convg = 0.4552D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 34.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15971 -14.35978 -10.22176 -10.17857 -1.04542 Alpha occ. eigenvalues -- -0.81928 -0.72397 -0.59941 -0.49951 -0.48830 Alpha occ. eigenvalues -- -0.44663 -0.42144 -0.38335 -0.35995 -0.34712 Alpha occ. eigenvalues -- -0.25266 -0.24767 Alpha virt. eigenvalues -- 0.08907 0.09693 0.12499 0.15553 0.16122 Alpha virt. eigenvalues -- 0.16646 0.17455 0.20142 0.20820 0.24944 Alpha virt. eigenvalues -- 0.53289 0.55117 0.56527 0.58555 0.65134 Alpha virt. eigenvalues -- 0.65219 0.67553 0.77476 0.79312 0.85716 Alpha virt. eigenvalues -- 0.86105 0.88662 0.88981 0.92324 0.92722 Alpha virt. eigenvalues -- 0.94608 0.98270 1.04532 1.06273 1.16202 Alpha virt. eigenvalues -- 1.28240 1.41688 1.43264 1.53688 1.53811 Alpha virt. eigenvalues -- 1.61543 1.72906 1.88413 1.91080 1.94848 Alpha virt. eigenvalues -- 2.00287 2.12045 2.15499 2.17850 2.24701 Alpha virt. eigenvalues -- 2.26836 2.33448 2.41401 2.47811 2.47906 Alpha virt. eigenvalues -- 2.66027 2.75220 2.94734 3.70837 3.86384 Alpha virt. eigenvalues -- 4.17703 4.41329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.789267 0.301941 0.129015 0.301910 -0.058341 0.002993 2 H 0.301941 0.449949 -0.034800 -0.038289 0.003294 0.001696 3 O 0.129015 -0.034800 8.263133 -0.034812 0.217858 -0.039740 4 H 0.301910 -0.038289 -0.034812 0.450024 0.003283 -0.000632 5 C -0.058341 0.003294 0.217858 0.003283 4.799815 0.361320 6 H 0.002993 0.001696 -0.039740 -0.000632 0.361320 0.645239 7 C 0.006253 -0.000410 -0.041993 -0.000410 0.365931 -0.037009 8 H 0.002975 -0.000630 -0.039744 0.001704 0.361324 -0.056966 9 H -0.000140 0.000006 0.002893 0.000006 -0.029364 -0.000242 10 H -0.000113 -0.000013 0.002339 0.000019 -0.029650 -0.007140 11 H -0.000113 0.000019 0.002339 -0.000013 -0.029651 0.005858 7 8 9 10 11 1 N 0.006253 0.002975 -0.000140 -0.000113 -0.000113 2 H -0.000410 -0.000630 0.000006 -0.000013 0.000019 3 O -0.041993 -0.039744 0.002893 0.002339 0.002339 4 H -0.000410 0.001704 0.000006 0.000019 -0.000013 5 C 0.365931 0.361324 -0.029364 -0.029650 -0.029651 6 H -0.037009 -0.056966 -0.000242 -0.007140 0.005858 7 C 5.099760 -0.037023 0.363918 0.371528 0.371530 8 H -0.037023 0.645294 -0.000241 0.005859 -0.007142 9 H 0.363918 -0.000241 0.582528 -0.028591 -0.028593 10 H 0.371528 0.005859 -0.028591 0.564386 -0.032900 11 H 0.371530 -0.007142 -0.028593 -0.032900 0.564396 Mulliken atomic charges: 1 1 N -0.475647 2 H 0.317238 3 O -0.426490 4 H 0.317211 5 C 0.034181 6 H 0.124624 7 C -0.462073 8 H 0.124591 9 H 0.137819 10 H 0.154276 11 H 0.154269 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.158802 2 H 0.000000 3 O -0.426490 4 H 0.000000 5 C 0.283396 6 H 0.000000 7 C -0.015709 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.070447 2 H 0.103017 3 O -0.512200 4 H 0.102922 5 C 0.564682 6 H -0.087460 7 C 0.047137 8 H -0.087500 9 H -0.027617 10 H -0.016262 11 H -0.016272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.135491 2 H 0.000000 3 O -0.512200 4 H 0.000000 5 C 0.389723 6 H 0.000000 7 C -0.013014 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6774 Y= -0.2487 Z= 0.0014 Tot= 0.7216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7076 YY= -27.3332 ZZ= -24.1091 XY= 2.9208 XZ= -0.0032 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3424 YY= -3.2832 ZZ= -0.0592 XY= 2.9208 XZ= -0.0032 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7606 YYY= -2.5481 ZZZ= 0.0033 XYY= 0.3369 XXY= -6.9509 XXZ= 0.0056 XZZ= -5.5193 YZZ= -1.3966 YYZ= -0.0005 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2970 YYYY= -64.5051 ZZZZ= -40.0524 XXXY= 18.8617 XXXZ= -0.0115 YYYX= 4.2183 YYYZ= 0.0029 ZZZX= -0.0061 ZZZY= 0.0014 XXYY= -72.0427 XXZZ= -57.9720 YYZZ= -16.5255 XXYZ= 0.0122 YYXZ= -0.0001 ZZXY= 1.0437 N-N= 1.324135434470D+02 E-N=-7.559932339614D+02 KE= 2.084282449746D+02 Exact polarizability: 43.665 0.954 29.055 -0.002 0.003 31.070 Approx polarizability: 50.128 0.593 39.625 -0.001 0.004 41.614 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000241486 0.000058458 0.000000828 2 1 -0.000079798 0.000211325 0.000104132 3 8 0.001565610 -0.000052145 0.000005135 4 1 -0.000076586 0.000208655 -0.000108031 5 6 -0.001427736 -0.000521475 -0.000001453 6 1 0.000095983 0.000047533 0.000036416 7 6 0.000107944 0.000051336 -0.000000202 8 1 0.000096692 0.000047478 -0.000037035 9 1 0.000171118 0.000166954 0.000000372 10 1 -0.000105910 -0.000108699 -0.000052295 11 1 -0.000105831 -0.000109420 0.000052134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565610 RMS 0.000393038 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.333468992 A.U. after 9 cycles Convg = 0.4500D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16288 -14.36836 -10.21887 -10.16833 -1.04931 Alpha occ. eigenvalues -- -0.82406 -0.71905 -0.59510 -0.50637 -0.49018 Alpha occ. eigenvalues -- -0.44368 -0.42124 -0.37451 -0.35327 -0.34405 Alpha occ. eigenvalues -- -0.25496 -0.25487 Alpha virt. eigenvalues -- 0.07715 0.09774 0.13067 0.14658 0.16470 Alpha virt. eigenvalues -- 0.17069 0.18639 0.20759 0.20929 0.25713 Alpha virt. eigenvalues -- 0.53916 0.55992 0.56802 0.59182 0.64224 Alpha virt. eigenvalues -- 0.65164 0.67882 0.77205 0.79311 0.84991 Alpha virt. eigenvalues -- 0.86010 0.88888 0.89818 0.92420 0.93099 Alpha virt. eigenvalues -- 0.94731 0.98349 1.04720 1.06000 1.16110 Alpha virt. eigenvalues -- 1.28107 1.41983 1.43449 1.53248 1.53418 Alpha virt. eigenvalues -- 1.61574 1.73204 1.88369 1.91697 1.94777 Alpha virt. eigenvalues -- 2.00517 2.12028 2.15853 2.17243 2.24635 Alpha virt. eigenvalues -- 2.27582 2.33610 2.41296 2.47445 2.48135 Alpha virt. eigenvalues -- 2.65993 2.75155 2.94455 3.70029 3.86026 Alpha virt. eigenvalues -- 4.18450 4.41865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.796067 0.299697 0.129178 0.299665 -0.058695 0.002523 2 H 0.299697 0.462510 -0.035683 -0.039565 0.003499 0.001702 3 O 0.129178 -0.035683 8.265671 -0.035695 0.213956 -0.039787 4 H 0.299665 -0.039565 -0.035695 0.462581 0.003488 -0.000617 5 C -0.058695 0.003499 0.213956 0.003488 4.806453 0.361872 6 H 0.002523 0.001702 -0.039787 -0.000617 0.361872 0.644852 7 C 0.006088 -0.000410 -0.041450 -0.000410 0.370493 -0.036332 8 H 0.002506 -0.000615 -0.039790 0.001710 0.361875 -0.056953 9 H -0.000140 0.000006 0.002791 0.000006 -0.029006 -0.000363 10 H -0.000116 -0.000010 0.002032 0.000019 -0.030454 -0.006994 11 H -0.000116 0.000019 0.002032 -0.000010 -0.030454 0.005757 7 8 9 10 11 1 N 0.006088 0.002506 -0.000140 -0.000116 -0.000116 2 H -0.000410 -0.000615 0.000006 -0.000010 0.000019 3 O -0.041450 -0.039790 0.002791 0.002032 0.002032 4 H -0.000410 0.001710 0.000006 0.000019 -0.000010 5 C 0.370493 0.361875 -0.029006 -0.030454 -0.030454 6 H -0.036332 -0.056953 -0.000363 -0.006994 0.005757 7 C 5.087222 -0.036345 0.367972 0.372953 0.372955 8 H -0.036345 0.644907 -0.000362 0.005758 -0.006996 9 H 0.367972 -0.000362 0.559566 -0.027102 -0.027103 10 H 0.372953 0.005758 -0.027102 0.558315 -0.032212 11 H 0.372955 -0.006996 -0.027103 -0.032212 0.558324 Mulliken atomic charges: 1 1 N -0.476655 2 H 0.308849 3 O -0.423256 4 H 0.308826 5 C 0.026974 6 H 0.124339 7 C -0.462735 8 H 0.124306 9 H 0.153736 10 H 0.157811 11 H 0.157804 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.141021 2 H 0.000000 3 O -0.423256 4 H 0.000000 5 C 0.275619 6 H 0.000000 7 C 0.006616 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.075416 2 H 0.090569 3 O -0.499739 4 H 0.090479 5 C 0.565021 6 H -0.087726 7 C 0.040477 8 H -0.087766 9 H -0.012563 10 H -0.011663 11 H -0.011673 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.105633 2 H 0.000000 3 O -0.499739 4 H 0.000000 5 C 0.389528 6 H 0.000000 7 C 0.004578 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2578 Y= -0.2398 Z= 0.0013 Tot= 0.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6121 YY= -27.2984 ZZ= -24.1290 XY= 2.9270 XZ= -0.0032 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4010 YY= -3.2853 ZZ= -0.1158 XY= 2.9270 XZ= -0.0032 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4463 YYY= -2.5386 ZZZ= 0.0032 XYY= 0.6880 XXY= -6.8149 XXZ= 0.0055 XZZ= -5.1928 YZZ= -1.4011 YYZ= -0.0004 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.4839 YYYY= -64.3884 ZZZZ= -40.1060 XXXY= 19.0485 XXXZ= -0.0116 YYYX= 4.2430 YYYZ= 0.0028 ZZZX= -0.0058 ZZZY= 0.0013 XXYY= -71.7329 XXZZ= -58.0800 YYZZ= -16.4974 XXYZ= 0.0118 YYXZ= -0.0002 ZZXY= 0.9476 N-N= 1.324135434470D+02 E-N=-7.560057613521D+02 KE= 2.084315643154D+02 Exact polarizability: 43.703 0.894 28.955 -0.002 0.003 31.127 Approx polarizability: 50.189 0.456 39.465 -0.001 0.004 41.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000165223 0.000056909 0.000000418 2 1 0.000091336 -0.000153730 -0.000041614 3 8 -0.001035326 -0.000191640 0.000004418 4 1 0.000094406 -0.000155620 0.000038899 5 6 0.001325671 0.000700959 -0.000001655 6 1 -0.000091067 -0.000129618 0.000005423 7 6 -0.000113136 0.000025259 -0.000000183 8 1 -0.000090551 -0.000129607 -0.000005874 9 1 -0.000169702 -0.000205214 0.000000473 10 1 0.000076781 0.000091518 0.000033411 11 1 0.000076811 0.000090783 -0.000033717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325671 RMS 0.000331272 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.333972016 A.U. after 9 cycles Convg = 0.4128D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 34.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16129 -14.36408 -10.22178 -10.17307 -1.04734 Alpha occ. eigenvalues -- -0.82165 -0.72167 -0.59797 -0.50290 -0.48953 Alpha occ. eigenvalues -- -0.44571 -0.42111 -0.37911 -0.35653 -0.34608 Alpha occ. eigenvalues -- -0.25401 -0.25177 Alpha virt. eigenvalues -- 0.08407 0.09656 0.12811 0.15321 0.16158 Alpha virt. eigenvalues -- 0.16681 0.17948 0.20360 0.20776 0.25315 Alpha virt. eigenvalues -- 0.53559 0.55522 0.56510 0.58941 0.64597 Alpha virt. eigenvalues -- 0.65137 0.67626 0.77277 0.79260 0.85438 Alpha virt. eigenvalues -- 0.85967 0.88962 0.89219 0.92411 0.92876 Alpha virt. eigenvalues -- 0.94461 0.98363 1.04618 1.06200 1.16183 Alpha virt. eigenvalues -- 1.28203 1.41848 1.43325 1.53473 1.53600 Alpha virt. eigenvalues -- 1.61517 1.73065 1.88376 1.91367 1.94770 Alpha virt. eigenvalues -- 2.00342 2.11973 2.15655 2.17531 2.24653 Alpha virt. eigenvalues -- 2.27222 2.33519 2.41295 2.47643 2.47951 Alpha virt. eigenvalues -- 2.65975 2.75156 2.94582 3.70420 3.86240 Alpha virt. eigenvalues -- 4.18052 4.41522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.797007 0.301545 0.128724 0.301510 -0.058386 0.002772 2 H 0.301545 0.452850 -0.035011 -0.038654 0.003318 0.001725 3 O 0.128724 -0.035011 8.258000 -0.035023 0.217238 -0.039964 4 H 0.301510 -0.038654 -0.035023 0.452937 0.003307 -0.000633 5 C -0.058386 0.003318 0.217238 0.003307 4.803427 0.359320 6 H 0.002772 0.001725 -0.039964 -0.000633 0.359320 0.655124 7 C 0.006142 -0.000402 -0.041677 -0.000402 0.369016 -0.036719 8 H 0.002754 -0.000631 -0.039967 0.001733 0.359322 -0.058671 9 H -0.000142 0.000006 0.002891 0.000006 -0.029807 -0.000292 10 H -0.000113 -0.000012 0.002133 0.000019 -0.029864 -0.007084 11 H -0.000113 0.000019 0.002132 -0.000012 -0.029865 0.005812 7 8 9 10 11 1 N 0.006142 0.002754 -0.000142 -0.000113 -0.000113 2 H -0.000402 -0.000631 0.000006 -0.000012 0.000019 3 O -0.041677 -0.039967 0.002891 0.002133 0.002132 4 H -0.000402 0.001733 0.000006 0.000019 -0.000012 5 C 0.369016 0.359322 -0.029807 -0.029864 -0.029865 6 H -0.036719 -0.058671 -0.000292 -0.007084 0.005812 7 C 5.091625 -0.036733 0.364276 0.373592 0.373593 8 H -0.036733 0.655184 -0.000292 0.005812 -0.007086 9 H 0.364276 -0.000292 0.579617 -0.027962 -0.027964 10 H 0.373592 0.005812 -0.027962 0.553307 -0.031440 11 H 0.373593 -0.007086 -0.027964 -0.031440 0.553322 Mulliken atomic charges: 1 1 N -0.481701 2 H 0.315246 3 O -0.419476 4 H 0.315211 5 C 0.032974 6 H 0.118609 7 C -0.462313 8 H 0.118573 9 H 0.139663 10 H 0.161612 11 H 0.161601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.148756 2 H 0.000000 3 O -0.419476 4 H 0.000000 5 C 0.270157 6 H 0.000000 7 C 0.000563 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.080117 2 H 0.099870 3 O -0.501359 4 H 0.099765 5 C 0.569569 6 H -0.093343 7 C 0.042071 8 H -0.093386 9 H -0.024691 10 H -0.009183 11 H -0.009196 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.119518 2 H 0.000000 3 O -0.501359 4 H 0.000000 5 C 0.382839 6 H 0.000000 7 C -0.000999 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4722 Y= -0.3836 Z= 0.0013 Tot= 0.6084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6365 YY= -27.3515 ZZ= -24.1141 XY= 2.8464 XZ= -0.0031 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3976 YY= -3.3175 ZZ= -0.0801 XY= 2.8464 XZ= -0.0031 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.2387 YYY= -2.8486 ZZZ= 0.0033 XYY= 0.5249 XXY= -7.2789 XXZ= 0.0055 XZZ= -5.3386 YZZ= -1.5408 YYZ= -0.0005 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.4408 YYYY= -64.6296 ZZZZ= -40.0665 XXXY= 18.4702 XXXZ= -0.0112 YYYX= 4.0344 YYYZ= 0.0029 ZZZX= -0.0059 ZZZY= 0.0014 XXYY= -71.8409 XXZZ= -57.8416 YYZZ= -16.5608 XXYZ= 0.0122 YYXZ= -0.0001 ZZXY= 0.8959 N-N= 1.324135434470D+02 E-N=-7.559908945628D+02 KE= 2.084282671795D+02 Exact polarizability: 43.707 0.974 29.047 -0.002 0.003 31.080 Approx polarizability: 50.199 0.587 39.629 -0.001 0.004 41.628 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000253095 0.000510921 0.000000286 2 1 0.000069076 -0.000300728 0.000174909 3 8 0.000589955 0.000811093 0.000004683 4 1 0.000071977 -0.000303718 -0.000177902 5 6 -0.000379824 -0.000936312 -0.000001531 6 1 -0.000044244 0.000119184 -0.000214063 7 6 -0.000056220 -0.000110440 -0.000000185 8 1 -0.000043674 0.000119373 0.000213634 9 1 0.000139682 0.000056214 0.000000362 10 1 -0.000046835 0.000017657 0.000177891 11 1 -0.000046797 0.000016756 -0.000178084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936312 RMS 0.000293206 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.333608882 A.U. after 9 cycles Convg = 0.4270D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16130 -14.36406 -10.21885 -10.17383 -1.04738 Alpha occ. eigenvalues -- -0.82155 -0.72140 -0.59657 -0.50277 -0.48884 Alpha occ. eigenvalues -- -0.44469 -0.42139 -0.37890 -0.35678 -0.34523 Alpha occ. eigenvalues -- -0.25358 -0.25085 Alpha virt. eigenvalues -- 0.08243 0.09863 0.12714 0.15184 0.16134 Alpha virt. eigenvalues -- 0.17020 0.18135 0.20547 0.20961 0.25341 Alpha virt. eigenvalues -- 0.53655 0.55592 0.56822 0.58819 0.64737 Alpha virt. eigenvalues -- 0.65260 0.67804 0.77390 0.79373 0.85284 Alpha virt. eigenvalues -- 0.86222 0.88883 0.89245 0.92378 0.92892 Alpha virt. eigenvalues -- 0.94888 0.98217 1.04607 1.06072 1.16130 Alpha virt. eigenvalues -- 1.28147 1.41824 1.43394 1.53459 1.53630 Alpha virt. eigenvalues -- 1.61596 1.73046 1.88425 1.91411 1.94840 Alpha virt. eigenvalues -- 2.00457 2.12106 2.15702 2.17557 2.24693 Alpha virt. eigenvalues -- 2.27193 2.33542 2.41393 2.47696 2.47995 Alpha virt. eigenvalues -- 2.66047 2.75215 2.94604 3.70448 3.86169 Alpha virt. eigenvalues -- 4.18104 4.41670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.788072 0.300156 0.129607 0.300129 -0.058632 0.002737 2 H 0.300156 0.459513 -0.035473 -0.039195 0.003473 0.001672 3 O 0.129607 -0.035473 8.270694 -0.035484 0.214597 -0.039557 4 H 0.300129 -0.039195 -0.035484 0.459572 0.003462 -0.000616 5 C -0.058632 0.003473 0.214597 0.003462 4.802605 0.363798 6 H 0.002737 0.001672 -0.039557 -0.000616 0.363798 0.635099 7 C 0.006196 -0.000419 -0.041768 -0.000419 0.367717 -0.036621 8 H 0.002720 -0.000614 -0.039561 0.001680 0.363803 -0.055266 9 H -0.000137 0.000006 0.002794 0.000006 -0.028580 -0.000315 10 H -0.000116 -0.000011 0.002234 0.000020 -0.030241 -0.007045 11 H -0.000116 0.000020 0.002234 -0.000011 -0.030241 0.005800 7 8 9 10 11 1 N 0.006196 0.002720 -0.000137 -0.000116 -0.000116 2 H -0.000419 -0.000614 0.000006 -0.000011 0.000020 3 O -0.041768 -0.039561 0.002794 0.002234 0.002234 4 H -0.000419 0.001680 0.000006 0.000020 -0.000011 5 C 0.367717 0.363803 -0.028580 -0.030241 -0.030241 6 H -0.036621 -0.055266 -0.000315 -0.007045 0.005800 7 C 5.095000 -0.036634 0.367715 0.370841 0.370845 8 H -0.036634 0.635148 -0.000315 0.005801 -0.007047 9 H 0.367715 -0.000315 0.562343 -0.027720 -0.027721 10 H 0.370841 0.005801 -0.027720 0.569470 -0.033679 11 H 0.370845 -0.007047 -0.027721 -0.033679 0.569474 Mulliken atomic charges: 1 1 N -0.470616 2 H 0.310872 3 O -0.430317 4 H 0.310857 5 C 0.028241 6 H 0.130314 7 C -0.462452 8 H 0.130284 9 H 0.151924 10 H 0.150448 11 H 0.150445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.151113 2 H 0.000000 3 O -0.430317 4 H 0.000000 5 C 0.288839 6 H 0.000000 7 C -0.009636 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.065757 2 H 0.093802 3 O -0.510788 4 H 0.093722 5 C 0.560269 6 H -0.081890 7 C 0.045618 8 H -0.081928 9 H -0.015471 10 H -0.018785 11 H -0.018791 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.121767 2 H 0.000000 3 O -0.510788 4 H 0.000000 5 C 0.396451 6 H 0.000000 7 C -0.007430 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4633 Y= -0.1050 Z= 0.0014 Tot= 0.4751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6813 YY= -27.2806 ZZ= -24.1242 XY= 3.0020 XZ= -0.0032 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3474 YY= -3.2519 ZZ= -0.0955 XY= 3.0020 XZ= -0.0032 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9699 YYY= -2.2386 ZZZ= 0.0032 XYY= 0.4996 XXY= -6.4863 XXZ= 0.0057 XZZ= -5.3749 YZZ= -1.2573 YYZ= -0.0004 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3121 YYYY= -64.2668 ZZZZ= -40.0930 XXXY= 19.4445 XXXZ= -0.0119 YYYX= 4.4279 YYYZ= 0.0028 ZZZX= -0.0060 ZZZY= 0.0013 XXYY= -71.9335 XXZZ= -58.2085 YYZZ= -16.4634 XXYZ= 0.0118 YYXZ= -0.0002 ZZXY= 1.0962 N-N= 1.324135434470D+02 E-N=-7.560080246243D+02 KE= 2.084314447562D+02 Exact polarizability: 43.647 0.874 28.962 -0.001 0.003 31.118 Approx polarizability: 50.097 0.461 39.461 -0.001 0.004 41.669 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000131889 -0.000408299 0.000000981 2 1 -0.000042380 0.000358448 -0.000103948 3 8 -0.000089067 -0.001046704 0.000004868 4 1 -0.000039001 0.000356883 0.000100308 5 6 0.000284361 0.001092740 -0.000001578 6 1 0.000048300 -0.000185630 0.000253895 7 6 0.000047777 0.000208127 -0.000000199 8 1 0.000048955 -0.000185852 -0.000254532 9 1 -0.000159086 -0.000093210 0.000000485 10 1 0.000015980 -0.000047979 -0.000197652 11 1 0.000016049 -0.000048523 0.000197374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092740 RMS 0.000311808 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.333793182 A.U. after 8 cycles Convg = 0.4871D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16130 -14.36407 -10.22032 -10.17345 -1.04736 Alpha occ. eigenvalues -- -0.82161 -0.72154 -0.59727 -0.50283 -0.48919 Alpha occ. eigenvalues -- -0.44519 -0.42125 -0.37901 -0.35666 -0.34566 Alpha occ. eigenvalues -- -0.25380 -0.25131 Alpha virt. eigenvalues -- 0.08316 0.09759 0.12759 0.15264 0.16164 Alpha virt. eigenvalues -- 0.16840 0.18035 0.20441 0.20880 0.25328 Alpha virt. eigenvalues -- 0.53606 0.55557 0.56666 0.58881 0.64667 Alpha virt. eigenvalues -- 0.65199 0.67714 0.77333 0.79318 0.85351 Alpha virt. eigenvalues -- 0.86104 0.88909 0.89246 0.92390 0.92879 Alpha virt. eigenvalues -- 0.94682 0.98289 1.04612 1.06136 1.16157 Alpha virt. eigenvalues -- 1.28174 1.41836 1.43359 1.53465 1.53615 Alpha virt. eigenvalues -- 1.61556 1.73055 1.88401 1.91389 1.94805 Alpha virt. eigenvalues -- 2.00399 2.12039 2.15679 2.17544 2.24673 Alpha virt. eigenvalues -- 2.27207 2.33531 2.41343 2.47669 2.47973 Alpha virt. eigenvalues -- 2.66011 2.75185 2.94593 3.70434 3.86204 Alpha virt. eigenvalues -- 4.18078 4.41595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792562 0.302653 0.129177 0.298952 -0.058511 0.002696 2 H 0.302653 0.448986 -0.034841 -0.038929 0.003416 0.001652 3 O 0.129177 -0.034841 8.264317 -0.035659 0.215956 -0.039224 4 H 0.298952 -0.038929 -0.035659 0.463568 0.003361 -0.000626 5 C -0.058511 0.003416 0.215956 0.003361 4.802958 0.364345 6 H 0.002696 0.001652 -0.039224 -0.000626 0.364345 0.633692 7 C 0.006169 -0.000402 -0.041724 -0.000418 0.368418 -0.035978 8 H 0.002796 -0.000621 -0.040310 0.001755 0.358739 -0.056949 9 H -0.000140 0.000006 0.002842 0.000006 -0.029191 -0.000375 10 H -0.000111 -0.000011 0.002157 0.000020 -0.029537 -0.006924 11 H -0.000118 0.000019 0.002210 -0.000012 -0.030576 0.005811 7 8 9 10 11 1 N 0.006169 0.002796 -0.000140 -0.000111 -0.000118 2 H -0.000402 -0.000621 0.000006 -0.000011 0.000019 3 O -0.041724 -0.040310 0.002842 0.002157 0.002210 4 H -0.000418 0.001755 0.000006 0.000020 -0.000012 5 C 0.368418 0.358739 -0.029191 -0.029537 -0.030576 6 H -0.035978 -0.056949 -0.000375 -0.006924 0.005811 7 C 5.093279 -0.037387 0.366050 0.373929 0.370445 8 H -0.037387 0.656611 -0.000232 0.005802 -0.007210 9 H 0.366050 -0.000232 0.570914 -0.027072 -0.028622 10 H 0.373929 0.005802 -0.027072 0.550753 -0.032547 11 H 0.370445 -0.007210 -0.028622 -0.032547 0.572110 Mulliken atomic charges: 1 1 N -0.476126 2 H 0.318071 3 O -0.424901 4 H 0.307984 5 C 0.030622 6 H 0.131880 7 C -0.462380 8 H 0.117005 9 H 0.145813 10 H 0.163542 11 H 0.148489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.149929 2 H 0.000000 3 O -0.424901 4 H 0.000000 5 C 0.279508 6 H 0.000000 7 C -0.004536 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.072879 2 H 0.102980 3 O -0.506073 4 H 0.090532 5 C 0.564927 6 H -0.081494 7 C 0.043848 8 H -0.093781 9 H -0.020065 10 H -0.007996 11 H -0.019997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.120632 2 H 0.000000 3 O -0.506073 4 H 0.000000 5 C 0.389651 6 H 0.000000 7 C -0.004211 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4675 Y= -0.2441 Z= -0.1480 Tot= 0.5478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6590 YY= -27.3160 ZZ= -24.1195 XY= 2.9243 XZ= -0.0344 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3725 YY= -3.2845 ZZ= -0.0880 XY= 2.9243 XZ= -0.0344 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1018 YYY= -2.5434 ZZZ= -0.3001 XYY= 0.5124 XXY= -6.8818 XXZ= -0.4607 XZZ= -5.3565 YZZ= -1.3989 YYZ= -0.1716 XYZ= 0.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3763 YYYY= -64.4480 ZZZZ= -40.0814 XXXY= 18.9584 XXXZ= -0.0231 YYYX= 4.2315 YYYZ= -0.0655 ZZZX= -0.1103 ZZZY= -0.0261 XXYY= -71.8869 XXZZ= -58.0270 YYZZ= -16.5124 XXYZ= 0.1919 YYXZ= -0.1009 ZZXY= 0.9962 N-N= 1.324135434470D+02 E-N=-7.559993986463D+02 KE= 2.084298536069D+02 Exact polarizability: 43.677 0.924 29.005 -0.030 -0.016 31.099 Approx polarizability: 50.148 0.524 39.544 -0.033 -0.014 41.650 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000185114 0.000049948 -0.000007274 2 1 0.000100694 0.000301474 -0.000106408 3 8 0.000249775 -0.000109807 0.000644232 4 1 -0.000076728 -0.000246144 -0.000163263 5 6 -0.000048779 0.000073899 -0.000812756 6 1 0.000073489 -0.000209226 0.000264936 7 6 -0.000001883 0.000054377 -0.000199907 8 1 -0.000069327 0.000134786 0.000235854 9 1 -0.000010925 -0.000025280 -0.000130873 10 1 -0.000012242 0.000158534 0.000121453 11 1 -0.000018959 -0.000182560 0.000154007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812756 RMS 0.000230704 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4135434470 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 132.4135434470 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. Keep R1 integrals in memory in canonical form, NReq= 4614897. SCF Done: E(RB+HF-LYP) = -210.333795195 A.U. after 8 cycles Convg = 0.4742D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 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. Store integrals in memory, NReq= 4282121. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 34.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16129 -14.36407 -10.22032 -10.17345 -1.04736 Alpha occ. eigenvalues -- -0.82160 -0.72153 -0.59727 -0.50283 -0.48919 Alpha occ. eigenvalues -- -0.44519 -0.42125 -0.37901 -0.35666 -0.34566 Alpha occ. eigenvalues -- -0.25380 -0.25131 Alpha virt. eigenvalues -- 0.08317 0.09759 0.12759 0.15264 0.16164 Alpha virt. eigenvalues -- 0.16841 0.18035 0.20441 0.20880 0.25328 Alpha virt. eigenvalues -- 0.53606 0.55557 0.56666 0.58881 0.64667 Alpha virt. eigenvalues -- 0.65199 0.67714 0.77333 0.79318 0.85351 Alpha virt. eigenvalues -- 0.86104 0.88909 0.89246 0.92392 0.92877 Alpha virt. eigenvalues -- 0.94682 0.98289 1.04612 1.06136 1.16157 Alpha virt. eigenvalues -- 1.28174 1.41836 1.43359 1.53464 1.53617 Alpha virt. eigenvalues -- 1.61557 1.73055 1.88401 1.91389 1.94805 Alpha virt. eigenvalues -- 2.00399 2.12039 2.15679 2.17544 2.24673 Alpha virt. eigenvalues -- 2.27207 2.33531 2.41343 2.47669 2.47973 Alpha virt. eigenvalues -- 2.66011 2.75185 2.94593 3.70434 3.86204 Alpha virt. eigenvalues -- 4.18078 4.41595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.792570 0.298986 0.129175 0.302625 -0.058511 0.002814 2 H 0.298986 0.463484 -0.035646 -0.038928 0.003372 0.001746 3 O 0.129175 -0.035646 8.264315 -0.034852 0.215957 -0.040306 4 H 0.302625 -0.038928 -0.034852 0.449049 0.003405 -0.000622 5 C -0.058511 0.003372 0.215957 0.003405 4.802958 0.358735 6 H 0.002814 0.001746 -0.040306 -0.000622 0.358735 0.656560 7 C 0.006169 -0.000418 -0.041725 -0.000402 0.368417 -0.037373 8 H 0.002679 -0.000625 -0.039228 0.001660 0.364348 -0.056949 9 H -0.000140 0.000006 0.002842 0.000006 -0.029192 -0.000232 10 H -0.000118 -0.000012 0.002210 0.000019 -0.030575 -0.007208 11 H -0.000111 0.000019 0.002157 -0.000011 -0.029538 0.005801 7 8 9 10 11 1 N 0.006169 0.002679 -0.000140 -0.000118 -0.000111 2 H -0.000418 -0.000625 0.000006 -0.000012 0.000019 3 O -0.041725 -0.039228 0.002842 0.002210 0.002157 4 H -0.000402 0.001660 0.000006 0.000019 -0.000011 5 C 0.368417 0.364348 -0.029192 -0.030575 -0.029538 6 H -0.037373 -0.056949 -0.000232 -0.007208 0.005801 7 C 5.093278 -0.035992 0.366049 0.370444 0.373932 8 H -0.035992 0.633750 -0.000374 0.005811 -0.006926 9 H 0.366049 -0.000374 0.570919 -0.028621 -0.027073 10 H 0.370444 0.005811 -0.028621 0.572096 -0.032546 11 H 0.373932 -0.006926 -0.027073 -0.032546 0.550759 Mulliken atomic charges: 1 1 N -0.476138 2 H 0.308015 3 O -0.424899 4 H 0.318051 5 C 0.030623 6 H 0.117035 7 C -0.462380 8 H 0.131845 9 H 0.145809 10 H 0.148499 11 H 0.163538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.149929 2 H 0.000000 3 O -0.424899 4 H 0.000000 5 C 0.279503 6 H 0.000000 7 C -0.004534 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.072897 2 H 0.090633 3 O -0.506072 4 H 0.102896 5 C 0.564929 6 H -0.093744 7 C 0.043847 8 H -0.081537 9 H -0.020068 10 H -0.019985 11 H -0.008003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.120633 2 H 0.000000 3 O -0.506072 4 H 0.000000 5 C 0.389649 6 H 0.000000 7 C -0.004209 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4676 Y= -0.2441 Z= 0.1507 Tot= 0.5486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6590 YY= -27.3161 ZZ= -24.1195 XY= 2.9242 XZ= 0.0280 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3725 YY= -3.2846 ZZ= -0.0880 XY= 2.9242 XZ= 0.0280 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1019 YYY= -2.5432 ZZZ= 0.3066 XYY= 0.5125 XXY= -6.8816 XXZ= 0.4718 XZZ= -5.3566 YZZ= -1.3989 YYZ= 0.1707 XYZ= -0.0351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3764 YYYY= -64.4480 ZZZZ= -40.0811 XXXY= 18.9576 XXXZ= 0.0000 YYYX= 4.2314 YYYZ= 0.0712 ZZZX= 0.0983 ZZZY= 0.0289 XXYY= -71.8872 XXZZ= -58.0263 YYZZ= -16.5125 XXYZ= -0.1679 YYXZ= 0.1006 ZZXY= 0.9961 N-N= 1.324135434470D+02 E-N=-7.559994091356D+02 KE= 2.084298513395D+02 Exact polarizability: 43.677 0.924 29.005 0.027 0.022 31.099 Approx polarizability: 50.148 0.524 39.545 0.030 0.022 41.649 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000185790 0.000050842 0.000008487 2 1 -0.000079726 -0.000244131 0.000161141 3 8 0.000250265 -0.000109978 -0.000634686 4 1 0.000103957 0.000298910 0.000101956 5 6 -0.000048947 0.000073802 0.000809666 6 1 -0.000069910 0.000134769 -0.000236471 7 6 -0.000001892 0.000054367 0.000199503 8 1 0.000074130 -0.000209289 -0.000265403 9 1 -0.000010832 -0.000025151 0.000131720 10 1 -0.000019039 -0.000181888 -0.000154026 11 1 -0.000012214 0.000157749 -0.000121888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809666 RMS 0.000229441 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= 2 Difference= 2.4765942703D-05 Isotropic polarizability= 34.59 Bohr**3. 1 2 3 1 0.436786D+02 2 0.924145D+00 0.290039D+02 3 -0.155770D-02 0.287960D-02 0.310981D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.3382619712D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 7.9564123340D-04 Max difference in off-diagonal hyperpolarizabilities= 9.3934096922D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.985991D+01 K= 2 block: 1 2 1 0.158965D+02 2 0.264685D+02 0.225690D+02 K= 3 block: 1 2 3 1 -0.178272D-02 2 -0.327118D-01 -0.353871D-01 3 -0.150843D+02 -0.989728D+01 0.660349D-01 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0008 0.0011 4.4503 4.8308 12.3151 Low frequencies --- 108.6726 159.1056 252.6954 Diagonal vibrational polarizability: 2.9280274 3.8386040 63.6838906 Diagonal vibrational hyperpolarizability: 1.0926542 -20.1702832 -0.4323128 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 -- 108.6530 159.0954 252.6797 Red. masses -- 2.6440 1.1827 1.1340 Frc consts -- 0.0184 0.0176 0.0427 IR Inten -- 2.4688 53.5959 1.5222 Raman Activ -- 1.0648 1.9246 0.0197 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 -0.05 0.47 0.00 0.27 0.48 -0.41 0.04 0.03 -0.03 3 8 0.00 0.00 -0.19 0.00 0.00 0.10 0.00 0.00 0.06 4 1 0.05 -0.47 0.00 -0.27 -0.48 -0.41 -0.04 -0.03 -0.03 5 6 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.08 6 1 0.15 -0.09 -0.25 -0.04 -0.05 -0.03 -0.01 -0.09 -0.14 7 6 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 0.00 8 1 -0.15 0.09 -0.25 0.04 0.05 -0.03 0.01 0.09 -0.14 9 1 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 0.59 10 1 0.13 -0.16 0.27 -0.07 -0.06 -0.01 0.30 0.38 -0.23 11 1 -0.13 0.16 0.27 0.07 0.06 -0.01 -0.30 -0.38 -0.23 4 5 6 A A A Frequencies -- 298.9800 487.1527 828.0151 Red. masses -- 2.8540 3.9240 1.0781 Frc consts -- 0.1503 0.5487 0.4355 IR Inten -- 4.2767 9.1962 0.1587 Raman Activ -- 1.0397 3.2849 0.1929 Depolar (P) -- 0.7286 0.2533 0.7500 Depolar (U) -- 0.8430 0.4042 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.17 0.00 0.31 0.06 0.00 0.00 0.00 0.00 2 1 -0.07 0.31 0.00 0.17 0.23 -0.01 0.02 0.00 -0.01 3 8 -0.10 -0.17 0.00 0.13 -0.14 0.00 0.00 0.00 0.02 4 1 -0.07 0.31 0.00 0.17 0.23 0.01 -0.02 0.00 -0.01 5 6 -0.06 -0.20 0.00 -0.15 0.06 0.00 0.00 0.00 -0.06 6 1 -0.13 -0.20 0.01 -0.29 0.03 0.00 -0.31 0.32 0.22 7 6 0.12 0.14 0.00 -0.27 0.03 0.00 0.00 0.00 -0.05 8 1 -0.13 -0.20 -0.01 -0.29 0.03 0.00 0.31 -0.32 0.22 9 1 -0.15 0.44 0.00 -0.10 -0.16 0.00 0.00 0.00 0.18 10 1 0.36 0.19 -0.01 -0.44 -0.01 0.01 0.36 -0.26 0.19 11 1 0.36 0.19 0.01 -0.44 -0.01 -0.01 -0.36 0.26 0.19 7 8 9 A A A Frequencies -- 870.8428 956.1386 1058.2012 Red. masses -- 2.2258 4.6680 2.8804 Frc consts -- 0.9945 2.5143 1.9004 IR Inten -- 7.3284 15.4485 40.4974 Raman Activ -- 12.1691 6.0876 5.0439 Depolar (P) -- 0.3740 0.1432 0.3750 Depolar (U) -- 0.5443 0.2505 0.5455 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 -0.06 0.00 -0.27 0.22 0.00 0.01 -0.07 0.00 2 1 0.13 -0.07 0.00 0.10 -0.42 0.09 -0.18 0.26 -0.05 3 8 -0.01 0.19 0.00 0.32 -0.09 0.00 -0.11 -0.09 0.00 4 1 0.13 -0.07 0.00 0.10 -0.42 -0.09 -0.18 0.26 0.05 5 6 -0.04 -0.15 0.00 0.06 -0.11 0.00 0.31 0.01 0.00 6 1 0.19 -0.08 0.00 0.19 -0.08 -0.01 0.46 -0.01 -0.02 7 6 -0.13 -0.05 0.00 -0.17 0.02 0.00 -0.17 0.11 0.00 8 1 0.19 -0.08 0.00 0.19 -0.08 0.01 0.46 -0.01 0.02 9 1 -0.60 0.48 0.00 -0.41 0.28 0.00 -0.20 0.14 0.00 10 1 0.29 0.08 -0.04 -0.02 0.09 -0.03 -0.24 0.14 -0.02 11 1 0.29 0.08 0.04 -0.02 0.09 0.03 -0.24 0.14 0.02 10 11 12 A A A Frequencies -- 1144.3370 1199.5991 1272.0587 Red. masses -- 1.8937 1.4800 1.6563 Frc consts -- 1.4610 1.2548 1.5791 IR Inten -- 36.6174 4.4242 66.3478 Raman Activ -- 5.8508 2.7240 7.1767 Depolar (P) -- 0.2290 0.7500 0.7396 Depolar (U) -- 0.3727 0.8571 0.8503 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 0.00 0.00 0.00 -0.01 -0.07 -0.09 0.00 2 1 0.19 -0.29 0.06 -0.09 0.04 0.02 -0.28 0.58 -0.18 3 8 -0.04 0.09 0.00 0.00 0.00 -0.05 0.13 0.07 0.00 4 1 0.19 -0.29 -0.06 0.09 -0.04 0.02 -0.28 0.58 0.18 5 6 0.02 -0.20 0.00 0.00 0.00 0.17 -0.06 -0.10 0.00 6 1 -0.01 -0.19 0.01 -0.20 -0.51 -0.16 0.02 -0.08 0.00 7 6 0.01 0.16 0.00 0.00 0.00 -0.10 0.02 0.04 0.00 8 1 -0.01 -0.19 -0.01 0.20 0.51 -0.16 0.02 -0.08 0.00 9 1 0.39 -0.28 0.00 0.00 0.00 0.20 0.09 -0.06 0.00 10 1 -0.43 -0.02 0.07 0.25 -0.21 0.09 -0.12 -0.04 0.04 11 1 -0.43 -0.02 -0.07 -0.25 0.21 0.09 -0.12 -0.04 -0.04 13 14 15 A A A Frequencies -- 1290.4915 1335.5925 1409.8073 Red. masses -- 1.1175 1.1242 1.2614 Frc consts -- 1.0965 1.1815 1.4772 IR Inten -- 0.0295 1.8151 10.6584 Raman Activ -- 17.5723 6.3762 2.5522 Depolar (P) -- 0.7500 0.7500 0.3708 Depolar (U) -- 0.8571 0.8571 0.5410 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.07 -0.01 -0.01 0.00 2 1 0.13 -0.08 -0.01 0.60 -0.32 -0.09 -0.02 0.02 -0.01 3 8 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.03 0.00 4 1 -0.13 0.08 -0.01 -0.60 0.32 -0.09 -0.02 0.02 0.01 5 6 0.00 0.00 0.03 0.00 0.00 0.00 0.12 -0.01 0.00 6 1 0.61 0.09 0.01 -0.14 -0.07 -0.03 -0.56 -0.05 0.06 7 6 0.00 0.00 -0.09 0.00 0.00 0.01 0.04 -0.06 0.00 8 1 -0.61 -0.09 0.01 0.14 0.07 -0.03 -0.56 -0.05 -0.06 9 1 0.00 0.00 0.11 0.00 0.00 -0.02 -0.28 0.29 0.00 10 1 0.21 -0.17 0.06 -0.02 0.03 -0.01 -0.24 0.11 -0.14 11 1 -0.21 0.17 0.06 0.02 -0.03 -0.01 -0.24 0.11 0.14 16 17 18 A A A Frequencies -- 1444.2761 1514.4632 1531.5294 Red. masses -- 1.3557 1.0410 1.0446 Frc consts -- 1.6661 1.4068 1.4436 IR Inten -- 18.8392 4.6786 3.7198 Raman Activ -- 5.8099 18.5055 27.1539 Depolar (P) -- 0.6510 0.7500 0.7487 Depolar (U) -- 0.7886 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 3 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 5 6 -0.10 0.02 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 6 1 0.34 0.05 -0.04 -0.02 0.03 0.00 -0.07 0.21 0.16 7 6 0.14 -0.04 0.00 0.00 0.00 -0.05 0.01 0.05 0.00 8 1 0.35 0.05 0.04 0.02 -0.03 0.00 -0.07 0.21 -0.16 9 1 -0.28 0.41 0.00 0.00 0.00 0.71 -0.19 0.24 0.00 10 1 -0.47 0.02 -0.11 -0.45 -0.19 0.05 -0.02 -0.49 0.37 11 1 -0.47 0.02 0.11 0.45 0.19 0.05 -0.02 -0.49 -0.37 19 20 21 A A A Frequencies -- 1559.7695 1689.2656 3015.3326 Red. masses -- 1.0865 1.0674 1.0558 Frc consts -- 1.5574 1.7946 5.6561 IR Inten -- 3.9985 13.2329 50.3418 Raman Activ -- 3.6917 15.6151 95.7461 Depolar (P) -- 0.7005 0.5341 0.1065 Depolar (U) -- 0.8239 0.6963 0.1925 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 2 1 -0.03 -0.01 0.02 0.57 0.16 -0.39 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 4 1 -0.03 -0.01 -0.02 0.57 0.16 0.38 0.00 0.00 0.00 5 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 6 1 -0.02 -0.52 -0.40 0.00 -0.02 -0.02 0.07 -0.39 0.58 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.02 -0.52 0.40 0.00 -0.02 0.02 0.07 -0.39 -0.58 9 1 -0.08 0.11 0.00 -0.01 0.02 0.00 0.04 0.04 0.00 10 1 0.01 -0.19 0.15 0.00 -0.01 0.00 0.00 0.01 0.01 11 1 0.01 -0.19 -0.15 0.00 -0.01 0.00 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 3046.6249 3058.6245 3129.5769 Red. masses -- 1.1091 1.0351 1.1022 Frc consts -- 6.0652 5.7052 6.3604 IR Inten -- 52.9646 17.6821 30.2002 Raman Activ -- 84.1319 112.5709 71.2486 Depolar (P) -- 0.7500 0.0063 0.7356 Depolar (U) -- 0.8571 0.0125 0.8477 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.08 0.41 -0.56 0.00 0.01 -0.01 0.01 -0.03 0.04 7 6 0.00 0.00 -0.01 -0.04 0.02 0.00 0.04 0.08 0.00 8 1 0.08 -0.40 -0.56 0.00 0.01 0.01 0.01 -0.03 -0.04 9 1 0.00 0.00 0.00 0.43 0.40 0.00 -0.59 -0.53 0.00 10 1 -0.01 0.06 0.08 0.04 -0.33 -0.47 0.05 -0.23 -0.35 11 1 0.01 -0.06 0.08 0.04 -0.32 0.47 0.05 -0.23 0.35 25 26 27 A A A Frequencies -- 3132.8692 3403.9711 3496.6815 Red. masses -- 1.1037 1.0477 1.0959 Frc consts -- 6.3822 7.1527 7.8947 IR Inten -- 37.5988 4.4465 1.2194 Raman Activ -- 45.1509 132.2354 82.9509 Depolar (P) -- 0.7500 0.1189 0.7500 Depolar (U) -- 0.8571 0.2126 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.08 2 1 0.00 0.00 0.00 0.29 0.25 0.59 -0.31 -0.30 -0.56 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.29 0.25 -0.59 0.30 0.30 -0.56 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.41 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.41 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 61.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 60.09553 439.81104 467.78152 X 0.99999 0.00396 -0.00001 Y -0.00396 0.99999 0.00010 Z 0.00001 -0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.44127 0.19693 0.18516 Rotational constants (GHZ): 30.03121 4.10345 3.85809 Zero-point vibrational energy 255370.6 (Joules/Mol) 61.03504 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.33 228.90 363.55 430.16 700.90 (Kelvin) 1191.33 1252.95 1375.67 1522.51 1646.44 1725.95 1830.21 1856.73 1921.62 2028.40 2077.99 2178.97 2203.53 2244.16 2430.47 4338.39 4383.41 4400.67 4502.76 4507.49 4897.55 5030.94 Zero-point correction= 0.097266 (Hartree/Particle) Thermal correction to Energy= 0.102886 Thermal correction to Enthalpy= 0.103830 Thermal correction to Gibbs Free Energy= 0.069275 Sum of electronic and zero-point Energies= -210.236473 Sum of electronic and thermal Energies= -210.230853 Sum of electronic and thermal Enthalpies= -210.229909 Sum of electronic and thermal Free Energies= -210.264464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.562 17.728 72.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 24.029 Vibrational 62.784 11.766 10.451 Vibration 1 0.606 1.942 3.293 Vibration 2 0.621 1.892 2.561 Vibration 3 0.664 1.758 1.712 Vibration 4 0.692 1.676 1.423 Vibration 5 0.843 1.279 0.691 Q Log10(Q) Ln(Q) Total Bot 0.136689D-31 -31.864268 -73.370188 Total V=0 0.749330D+13 12.874673 29.645030 Vib (Bot) 0.183146D-43 -43.737203 -100.708631 Vib (Bot) 1 0.188554D+01 0.275437 0.634217 Vib (Bot) 2 0.127107D+01 0.104170 0.239861 Vib (Bot) 3 0.771423D+00 -0.112708 -0.259519 Vib (Bot) 4 0.636450D+00 -0.196236 -0.451849 Vib (Bot) 5 0.341202D+00 -0.466989 -1.075281 Vib (V=0) 0.100401D+02 1.001738 2.306587 Vib (V=0) 1 0.245071D+01 0.389292 0.896379 Vib (V=0) 2 0.186588D+01 0.270883 0.623732 Vib (V=0) 3 0.141929D+01 0.152071 0.350156 Vib (V=0) 4 0.130936D+01 0.117060 0.269541 Vib (V=0) 5 0.110533D+01 0.043490 0.100140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187505D+08 7.273013 16.746732 Rotational 0.398036D+05 4.599922 10.591712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000064987 -0.000182658 0.000034663 2 1 -0.000047922 -0.000011993 -0.000008144 3 8 -0.000067115 0.000264895 -0.000001592 4 1 0.000012455 0.000005606 -0.000050259 5 6 -0.000011463 -0.000083848 -0.000046121 6 1 -0.000002953 0.000019320 0.000042827 7 6 -0.000018369 -0.000026059 -0.000034902 8 1 0.000034322 0.000028350 0.000016259 9 1 0.000014665 0.000003665 0.000022807 10 1 0.000016448 -0.000007519 0.000007832 11 1 0.000004946 -0.000009759 0.000016630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264895 RMS 0.000064245 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000065( 1) -0.000183( 12) 0.000035( 23) 2 H -0.000048( 2) -0.000012( 13) -0.000008( 24) 3 O -0.000067( 3) 0.000265( 14) -0.000002( 25) 4 H 0.000012( 4) 0.000006( 15) -0.000050( 26) 5 C -0.000011( 5) -0.000084( 16) -0.000046( 27) 6 H -0.000003( 6) 0.000019( 17) 0.000043( 28) 7 C -0.000018( 7) -0.000026( 18) -0.000035( 29) 8 H 0.000034( 8) 0.000028( 19) 0.000016( 30) 9 H 0.000015( 9) 0.000004( 20) 0.000023( 31) 10 H 0.000016( 10) -0.000008( 21) 0.000008( 32) 11 H 0.000005( 11) -0.000010( 22) 0.000017( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000264895 RMS 0.000064245 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 --- 0.00093 0.00208 0.00385 0.00971 0.03104 Eigenvalues --- 0.03420 0.05442 0.07326 0.07713 0.09979 Eigenvalues --- 0.10452 0.11466 0.13482 0.14337 0.15992 Eigenvalues --- 0.17523 0.20842 0.32240 0.43237 0.53410 Eigenvalues --- 0.66925 0.70360 0.74887 0.78576 0.83196 Eigenvalues --- 0.86271 0.93290 Angle between quadratic step and forces= 70.76 degrees. Linear search not attempted -- first point. TrRot= -0.000124 0.000047 0.000006 0.000003 -0.000042 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.36751 0.00006 0.00000 -0.00028 -0.00042 1.36709 Y1 -2.98488 -0.00018 0.00000 -0.00006 -0.00001 -2.98488 Z1 0.98275 0.00003 0.00000 0.00012 0.00019 0.98294 X2 3.30013 -0.00005 0.00000 -0.00037 -0.00052 3.29961 Y2 -3.01558 -0.00001 0.00000 0.00003 0.00010 -3.01548 Z2 1.01235 -0.00001 0.00000 -0.00117 -0.00103 1.01133 X3 0.79122 -0.00007 0.00000 -0.00043 -0.00059 0.79063 Y3 -0.31958 0.00026 0.00000 0.00069 0.00074 -0.31884 Z3 1.02326 0.00000 0.00000 0.00014 0.00018 1.02344 X4 0.83102 0.00001 0.00000 0.00084 0.00062 0.83164 Y4 -3.57596 0.00001 0.00000 0.00048 0.00053 -3.57543 Z4 2.74335 -0.00005 0.00000 0.00050 0.00054 2.74389 X5 -0.80728 -0.00001 0.00000 -0.00004 -0.00012 -0.80740 Y5 0.24641 -0.00008 0.00000 -0.00020 -0.00016 0.24625 Z5 -1.06991 -0.00005 0.00000 -0.00027 -0.00030 -1.07021 X6 0.14126 0.00000 0.00000 0.00052 0.00052 0.14178 Y6 -0.26138 0.00002 0.00000 -0.00007 -0.00002 -0.26140 Z6 -2.84800 0.00004 0.00000 0.00015 0.00017 -2.84783 X7 -1.37133 -0.00002 0.00000 0.00002 -0.00008 -1.37141 Y7 3.06249 -0.00003 0.00000 -0.00025 -0.00022 3.06227 Z7 -0.96334 -0.00003 0.00000 -0.00009 -0.00014 -0.96348 X8 -2.55457 0.00003 0.00000 0.00017 0.00010 -2.55447 Y8 -0.87293 0.00003 0.00000 -0.00025 -0.00022 -0.87315 Z8 -0.95466 0.00002 0.00000 -0.00021 -0.00031 -0.95497 X9 -2.60046 0.00001 0.00000 0.00016 0.00012 -2.60033 Y9 3.60372 0.00000 0.00000 0.00058 0.00061 3.60433 Z9 -2.53888 0.00002 0.00000 0.00020 0.00010 -2.53878 X10 0.37491 0.00002 0.00000 0.00036 0.00026 0.37517 Y10 4.16578 -0.00001 0.00000 -0.00067 -0.00062 4.16516 Z10 -1.08726 0.00001 0.00000 0.00044 0.00046 -1.08680 X11 -2.32301 0.00000 0.00000 0.00030 0.00012 -2.32289 Y11 3.55373 -0.00001 0.00000 -0.00077 -0.00074 3.55299 Z11 0.80724 0.00002 0.00000 0.00024 0.00015 0.80738 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.489525D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H7N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||O-Ethylhydroxylamine||0,1|N,0.7 236557013,-1.5795283182,0.5200486788|H,1.7463530309,-1.5957738025,0.53 57145676|O,0.418697179,-0.169115038,0.5414863238|H,0.4397564835,-1.892 3179967,1.4517192849|C,-0.4271941476,0.130395426,-0.5661702743|H,0.074 7503421,-0.1383177949,-1.5070965281|C,-0.7256749862,1.620598449,-0.509 7781411|H,-1.3518211835,-0.4619366987,-0.5051819077|H,-1.3761028045,1. 9070081847,-1.3435158721|H,0.1983949251,2.2044382231,-0.5753516546|H,- 1.2292833322,1.8805551665,0.427171261||Version=x86-Win32-G03RevB.04|St ate=1-A|HF=-210.3337387|RMSD=9.069e-009|RMSF=6.424e-005|Dipole=0.11841 88,-0.1019786,0.1365812|DipoleDeriv=-0.0277067,-0.0509858,-0.0619163,- 0.0692829,-0.067555,-0.1222601,-0.0678387,-0.0960625,-0.1235491,-0.040 4814,0.0369659,-0.0063123,-0.0188903,0.1293946,0.0568172,-0.0819468,0. 083855,0.201545,-0.4676906,0.0646788,-0.1632052,0.1450925,-0.5269079,0 .145913,-0.1370755,0.0309021,-0.5235617,0.1617355,0.076743,0.0150412,0 .0569572,0.1451195,0.0407148,0.0660956,0.1217203,-0.0166739,0.59121,-0 .1531534,0.1811125,-0.0696665,0.4466248,-0.0935987,0.2080561,-0.212456 9,0.6569017,-0.05853,0.0642697,0.0902421,0.0346359,-0.0234766,-0.05616 24,0.0343217,-0.0009885,-0.1808017,0.0748742,0.0632181,-0.0235531,0.04 38443,-0.0223074,0.021072,-0.0298108,0.0486612,0.0790366,-0.1662011,-0 .0593532,-0.0309253,-0.1103339,-0.0789226,0.0010294,-0.0010209,0.06067 18,-0.0178051,-0.0097654,0.0492047,-0.0969336,0.0381932,0.0069974,0.03 42067,-0.100488,0.0498843,-0.0575254,-0.0831037,-0.1099317,0.0159344,- 0.0678873,-0.0258947,0.0000672,0.0173826,-0.0152193,0.0670239,0.025659 2,0.0183437,0.0805157,0.0173378,0.0169279,-0.027799,0.0923248,-0.07096 74,-0.0845902|Polar=33.4570326,-5.0785405,38.3612512,1.7177709,-4.8894 251,31.9622346|PolarDeriv=-6.1492711,-0.209974,1.0362836,-0.9029635,-0 .4418082,0.4239079,-0.7173737,2.655254,-10.4480797,-1.0197255,-0.31260 64,0.7334338,-1.5914676,-0.0374579,-2.5567114,0.6047314,1.3714819,-5.9 182895,9.9983407,-2.4142813,1.0444851,0.5810638,-0.4524449,0.3098977,- 0.6488468,2.2868214,-0.6277367,-0.1087237,0.1389434,0.0324479,0.60171, 0.1109943,0.1601218,1.8434083,-0.8223524,0.8032035,0.1505998,1.3173985 ,-1.330843,1.1656292,0.0621954,0.3774626,1.3163432,-2.8226978,10.16897 3,1.2041635,-1.0184262,1.0018054,0.2318394,-0.631178,0.6873639,1.40224 28,0.6689875,1.9703483,-0.1255103,-1.1279435,-0.6641911,1.8069233,0.63 27996,-0.784434,0.1037769,-0.5481873,-2.5933974,0.1506465,3.0598288,-1 .6897913,0.7977119,0.0634363,2.1020162,-0.9879573,-3.7282044,7.7280822 ,3.5534051,3.2782788,1.3909862,0.3292629,-0.2384328,-2.4606766,1.88285 2,2.4382189,-1.280994,-0.7913738,1.1738862,0.6755233,0.5641014,0.25558 67,-0.5306747,-3.1213331,2.1224429,3.9145188,1.8417864,-1.3285663,0.52 48081,-2.223778,0.4164969,1.5328454,-0.708133,0.508529,-0.7411353,0.35 83805,-2.2571723,-0.7559068,-0.6514528,0.446931,-0.7578199,1.8841166,- 1.1316746,-7.7278856,-1.2500211,-3.9284258,-1.6713139,0.892388,-0.1812 152,4.1022689,-2.0814727,-1.9995694,1.305122,0.148833,-0.425521,-1.281 5808,1.206266,-0.3519692,0.5260944,4.407862,-3.2476718,-0.7139924,-6.9 747311,-2.5195566,-1.7522552,-0.7205374,0.0958713,-0.083048,-1.7324551 ,-2.9296972,-2.7451257,-0.007536,-0.1100616,-0.610295,-0.3876078,0.009 2193,0.5684727,-1.505045,-1.4855341,-0.3916074,-3.6104643,2.1658217,-0 .7739204,-2.6409263,0.764024,-1.749788,0.7235213,-1.5258422,1.6365486, 0.4945585,-2.2162816,0.7055922,-1.4255705,0.9025762,-1.5189367,-3.0174 221,2.2451572,-4.8007137,5.0443266,3.0254334,2.6407406,-0.3895784,-0.1 38264,-0.1472598,1.1678271,3.0583273,3.926642,-0.0691174,-0.3392948,0. 4527896,-0.2523049,-0.0167704,-0.1583119,1.052552,1.835567,-0.2410031, -2.4784607,1.7418151,-0.4447799,2.1025163,-0.5192221,-1.5211762,0.6939 609,-1.1211569,1.3991833,-0.3601056,2.3067055,0.7359817,0.9067749,-0.7 513683,1.4783855,-2.5631555,2.1718008,5.3773388|HyperPolar=10.5274664, -3.3772192,6.4011642,-8.6489784,-16.1288756,4.2322539,11.0577847,-29.1 793359,-1.7974212,-16.7760361|PG=C01 [X(C2H7N1O1)]|NImag=0||0.56260625 ,-0.01729482,0.31473345,-0.09184999,-0.12443626,0.45165365,-0.40912564 ,-0.00052132,0.02125746,0.42451719,-0.03719940,-0.04059460,0.01540716, -0.00155679,0.06579389,-0.03491525,0.01582789,-0.03497074,-0.00802100, -0.01495145,0.04029099,-0.07016258,0.02396674,-0.00378883,0.00006272,0 .05005852,-0.00029800,0.20442681,0.03510568,-0.20076890,0.00522305,0.0 0284781,-0.02281209,-0.00382195,-0.07936703,0.34837992,-0.00017756,-0. 01071798,-0.06573740,-0.00697917,0.00614260,-0.00162849,0.14133864,-0. 02865218,0.27912272,-0.07624678,-0.01360338,0.08120481,-0.01458908,-0. 01350215,0.04447023,0.00263390,0.00639853,-0.01359180,0.08824387,-0.01 226059,-0.05504830,0.06448612,-0.00310406,0.00224661,0.00066109,-0.000 30333,-0.03357955,0.04034262,0.01763211,0.09181964,0.12595226,0.114440 69,-0.35336772,-0.00771081,-0.00389040,-0.00366789,-0.00717168,-0.0074 4654,0.00657118,-0.11140234,-0.10534952,0.35049394,-0.01061756,0.00963 322,-0.00278664,-0.00079361,0.00113048,-0.00184854,-0.11822047,0.01466 244,-0.07261931,0.00214549,-0.00346305,0.00085637,0.55430327,0.0299930 3,-0.02452253,0.03686384,0.00231534,-0.00455866,0.00171154,-0.01231032 ,-0.08003256,-0.02274234,0.00309597,-0.00556133,0.00224040,0.04099868, 0.54312429,0.00378944,0.00789294,0.00148757,0.00176527,-0.00515511,0.0 0164344,-0.08133326,0.01565705,-0.17464289,-0.00025954,-0.00192467,-0. 00027534,-0.05994741,0.03817586,0.53270029,0.00149027,-0.00207107,0.00 040105,-0.00027753,-0.00042106,0.00001461,0.00984842,-0.00263338,-0.03 046102,-0.00028963,-0.00005461,0.00014125,-0.11722775,0.02893282,0.106 99332,0.12024185,-0.00150258,0.00221294,0.00068913,0.00010144,0.000514 05,0.00022060,0.00101932,0.00222562,0.00977657,-0.00028231,-0.00026034 ,-0.00046123,0.02675524,-0.06793148,-0.05238210,-0.03277484,0.06992145 ,0.00000187,-0.00291450,0.00300819,-0.00007872,0.00053247,-0.00070974, -0.00328424,-0.00173201,-0.03873567,0.00014115,0.00047635,0.00057809,0 .10327800,-0.04970543,-0.21857115,-0.10478561,0.05533317,0.25151627,-0 .00156908,0.00201830,-0.00379319,-0.00010749,0.00124949,0.00002703,-0. 00586692,0.02721137,-0.00302616,-0.00101718,0.00093066,-0.00051348,-0. 08714982,0.01319278,0.00414309,-0.00265955,0.01670334,0.00012603,0.581 83434,0.00072730,0.00159348,0.00104931,-0.00006546,0.00000192,0.000326 69,0.00858815,-0.01614511,0.00622615,0.00015559,0.00002662,-0.00009518 ,0.01946523,-0.20283870,-0.00968423,0.00057816,-0.00817024,-0.00013556 ,0.01690856,0.49469170,-0.00421119,0.00288436,-0.00350865,-0.00053865, 0.00157492,-0.00089421,-0.00904346,0.03274257,0.00013338,-0.00061976,0 .00163214,-0.00001013,0.00616865,-0.01861546,-0.08429808,0.00530078,-0 .02838855,0.00236620,0.00291223,-0.00464769,0.58626946,0.00298477,-0.0 0201223,0.00031915,0.00032193,0.00053143,0.00060281,-0.02422675,-0.005 54297,-0.01644775,-0.00078052,0.00028647,-0.00018438,-0.22102551,-0.11 127019,0.02504643,-0.01298740,-0.01049708,0.00471736,0.00867944,0.0049 8421,0.00001726,0.24537082,0.00097649,0.00270846,-0.00083381,-0.000238 39,-0.00014777,-0.00028941,0.00920846,0.00517959,0.00177687,-0.0002085 6,0.00063095,0.00031307,-0.11367907,-0.12625128,0.01112807,0.00658527, 0.00525900,-0.00167566,-0.02760308,-0.01780731,0.00333454,0.12256611,0 .13396051,0.00186682,-0.00229439,0.00101575,0.00028041,0.00019245,-0.0 0014406,-0.03768017,-0.01291863,-0.00760866,-0.00007669,-0.00004140,-0 .00032612,0.02727587,0.01498742,-0.05643663,0.02390042,0.01467410,-0.0 0100786,-0.00012504,-0.00148159,0.00066137,-0.01404464,-0.01325156,0.0 6233210,0.00056097,-0.00003134,-0.00062817,-0.00000063,-0.00009151,-0. 00007146,0.00042854,0.00191794,0.00091166,-0.00013216,0.00029157,-0.00 000983,-0.00505171,-0.00085921,-0.00433084,-0.00007291,-0.00010002,0.0 0039171,-0.14232035,0.04098517,-0.12029966,0.00032497,0.00030396,0.000 15590,0.15099387,0.00128398,-0.00058002,0.00131831,0.00018468,-0.00063 279,0.00026407,0.00027634,-0.00727963,-0.00203023,0.00034970,-0.000500 77,0.00014130,0.01980681,-0.00313200,0.02790655,0.00001719,0.00111814, -0.00085321,0.04004436,-0.06687095,0.05110729,-0.00112798,0.00092924,- 0.00003931,-0.04547632,0.07044930,-0.00020353,-0.00055369,0.00052624,- 0.00000155,0.00010556,-0.00000773,0.00038140,0.00030737,0.00086608,0.0 0002865,-0.00017743,-0.00000745,0.00234582,-0.00152323,0.00064319,-0.0 0006577,0.00057099,0.00030756,-0.12060384,0.05244693,-0.20335455,0.000 18868,0.00040864,0.00009782,0.13314299,-0.05724509,0.21829715,-0.00000 051,0.00001091,0.00011216,0.00001005,-0.00012671,-0.00001079,0.0008398 0,-0.00021269,0.00054533,0.00004302,-0.00003178,0.00005972,0.00720036, 0.00424350,-0.00090872,0.00084245,-0.00061441,-0.00028064,-0.24228778, -0.11886732,0.01496598,0.00082466,0.00197777,-0.00061589,-0.01544465,- 0.00942162,0.00237619,0.26004017,0.00071593,0.00029041,-0.00026916,0.0 0010600,-0.00001424,0.00018337,0.00009981,0.00257254,-0.00047774,-0.00 016699,0.00018794,-0.00005311,-0.03254360,-0.01977916,0.00185285,0.000 22301,0.00167466,-0.00020505,-0.11668383,-0.12145418,0.00830883,0.0026 3656,-0.00614150,0.00003346,0.00847564,0.00510341,-0.00186621,0.129949 62,0.13329945,-0.00021176,-0.00012761,-0.00017013,-0.00000094,0.000032 65,0.00005528,0.00086043,0.00040275,0.00037223,0.00003966,-0.00000691, -0.00001191,-0.00252020,-0.00100589,-0.00087573,-0.00079391,0.00007743 ,0.00000902,0.01537706,0.00809678,-0.05209191,0.00015322,-0.00052281,0 .00108313,-0.02141600,-0.01495300,0.00254160,-0.01616570,-0.00800543,0 .04957811,0.00007991,-0.00009500,-0.00044781,-0.00001792,-0.00007229,0 .00005038,0.00023651,-0.00038770,0.00050715,-0.00001094,0.00007661,-0. 00001711,-0.00356269,0.00166761,0.00504221,0.00109177,0.00119190,-0.00 022691,-0.10753561,0.02654041,0.10534784,0.00051357,0.00011102,-0.0009 3698,0.01071406,-0.00593716,-0.01758903,-0.01206755,0.00718785,0.02467 813,0.11055890,-0.00054502,-0.00002438,0.00050230,-0.00006925,0.000203 68,-0.00013244,-0.00123666,0.00226016,0.00035565,0.00013148,0.00003852 ,0.00016053,0.01723362,-0.00851658,-0.03346721,0.00161851,-0.00656379, 0.00087944,0.02602806,-0.06302723,-0.04993294,-0.00055432,0.00168011,0 .00013945,-0.00541589,0.00139608,0.00752616,-0.00690727,0.00426068,0.0 1601203,-0.03028326,0.06829273,-0.00004112,-0.00000145,0.00006323,0.00 002770,0.00000914,0.00003315,0.00001918,0.00023852,0.00128753,0.000065 64,-0.00009839,0.00002335,-0.00020260,-0.00038670,-0.00137465,-0.00064 511,-0.00011011,0.00123910,0.10547627,-0.05210161,-0.24527287,-0.00036 813,-0.00038793,0.00033315,0.01215369,-0.00561669,-0.01990990,-0.00007 764,0.00049819,-0.00048968,-0.11640788,0.05795703,0.26406760||-0.00006 499,0.00018266,-0.00003466,0.00004792,0.00001199,0.00000814,0.00006712 ,-0.00026490,0.00000159,-0.00001245,-0.00000561,0.00005026,0.00001146, 0.00008385,0.00004612,0.00000295,-0.00001932,-0.00004283,0.00001837,0. 00002606,0.00003490,-0.00003432,-0.00002835,-0.00001626,-0.00001467,-0 .00000367,-0.00002281,-0.00001645,0.00000752,-0.00000783,-0.00000495,0 .00000976,-0.00001663|||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:26:20 2010.