Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3868. 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; ------------------- Dimethylnitrosamine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44412 0.26109 -0.00017 N 0.00692 0.33162 -0.00003 C 0.6916 1.60694 0.00005 N 0.79396 -0.75985 0.00008 H -1.7166 -0.79501 -0.00073 H -1.85019 0.75347 -0.89182 H -1.8504 0.75252 0.89192 H 1.76478 1.40552 -0.00003 H 0.42983 2.1919 0.89101 H 0.42972 2.19206 -0.89076 O 0.21273 -1.83888 0.0001 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 6 0 -1.444123 0.261093 -0.000173 2 7 0 0.006921 0.331624 -0.000025 3 6 0 0.691601 1.606937 0.000053 4 7 0 0.793956 -0.759852 0.000075 5 1 0 -1.716605 -0.795012 -0.000730 6 1 0 -1.850195 0.753474 -0.891822 7 1 0 -1.850400 0.752516 0.891919 8 1 0 1.764783 1.405522 -0.000032 9 1 0 0.429833 2.191898 0.891007 10 1 0 0.429723 2.192061 -0.890763 11 8 0 0.212732 -1.838881 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452757 0.000000 3 C 2.524404 1.447484 0.000000 4 N 2.459944 1.345639 2.369001 0.000000 5 H 1.090690 2.059089 3.401296 2.510807 0.000000 6 H 1.096526 2.102887 2.825698 3.174455 1.791563 7 H 1.096534 2.102940 2.826169 3.174155 1.791526 8 H 3.406875 2.059936 1.091919 2.373046 4.118544 9 H 2.834417 2.105567 1.097498 3.104702 3.784709 10 H 2.834270 2.105564 1.097498 3.104843 3.784374 11 O 2.674894 2.180241 3.478934 1.225612 2.193628 6 7 8 9 10 6 H 0.000000 7 H 1.783741 0.000000 8 H 3.780016 3.780416 0.000000 9 H 3.232038 2.696532 1.787297 0.000000 10 H 2.695841 3.232523 1.787298 1.781770 0.000000 11 O 3.430961 3.430334 3.596528 4.133767 4.133911 11 11 O 0.000000 Stoichiometry C2H6N2O Framework group C1[X(C2H6N2O)] 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 6 0 0.260459 1.444238 -0.000173 2 7 0 0.331627 -0.006775 -0.000025 3 6 0 1.607241 -0.690896 0.000053 4 7 0 -0.759503 -0.794289 0.000075 5 1 0 -0.795765 1.716255 -0.000730 6 1 0 0.752661 1.850525 -0.891822 7 1 0 0.751703 1.850730 0.891919 8 1 0 1.406296 -1.764166 -0.000032 9 1 0 2.192087 -0.428870 0.891007 10 1 0 2.192250 -0.428760 -0.890763 11 8 0 -1.838788 -0.213539 0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9179258 4.5226886 3.1194909 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.492196340454 2.729213420592 -0.000327202849 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 C1 Shell 2 SP 3 bf 2 - 5 0.492196340454 2.729213420592 -0.000327202849 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 C1 Shell 3 SP 1 bf 6 - 9 0.492196340454 2.729213420592 -0.000327202849 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.492196340454 2.729213420592 -0.000327202849 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.626684967095 -0.012803252420 -0.000047759786 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 N2 Shell 6 SP 3 bf 17 - 20 0.626684967095 -0.012803252420 -0.000047759786 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 N2 Shell 7 SP 1 bf 21 - 24 0.626684967095 -0.012803252420 -0.000047759786 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.626684967095 -0.012803252420 -0.000047759786 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.037244715568 -1.305603673654 0.000099298702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.037244715568 -1.305603673654 0.000099298702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.037244715568 -1.305603673654 0.000099298702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.037244715568 -1.305603673654 0.000099298702 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -1.435252923614 -1.500989549052 0.000142076999 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 N4 Shell 14 SP 3 bf 47 - 50 -1.435252923614 -1.500989549052 0.000142076999 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 N4 Shell 15 SP 1 bf 51 - 54 -1.435252923614 -1.500989549052 0.000142076999 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -1.435252923614 -1.500989549052 0.000142076999 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.503778631991 3.243252632312 -0.001379597720 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.503778631991 3.243252632312 -0.001379597720 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.422323569435 3.496986340445 -1.685298402581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.422323569435 3.496986340445 -1.685298402581 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.420513444087 3.497373465676 1.685483238281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.420513444087 3.497373465676 1.685483238281 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.657514753509 -3.333790529845 -0.000060308512 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 2.657514753509 -3.333790529845 -0.000060308512 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.142443387031 -0.810447727023 1.683760125804 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 4.142443387031 -0.810447727023 1.683760125804 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 4.142751919575 -0.810239608316 -1.683297753869 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 4.142751919575 -0.810239608316 -1.683297753869 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 -3.474804885269 -0.403530430572 0.000187487874 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 O11 Shell 30 SP 3 bf 74 - 77 -3.474804885269 -0.403530430572 0.000187487874 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 O11 Shell 31 SP 1 bf 78 - 81 -3.474804885269 -0.403530430572 0.000187487874 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 -3.474804885269 -0.403530430572 0.000187487874 0.8000000000D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -264.473517672 A.U. after 15 cycles Convg = 0.3185D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 40.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15533 -14.45045 -14.40290 -10.23348 -10.22648 Alpha occ. eigenvalues -- -1.13702 -0.96125 -0.75408 -0.73763 -0.58073 Alpha occ. eigenvalues -- -0.51112 -0.50163 -0.49751 -0.42161 -0.42134 Alpha occ. eigenvalues -- -0.41504 -0.39953 -0.38027 -0.25744 -0.22420 Alpha virt. eigenvalues -- -0.02940 0.08467 0.12901 0.13497 0.14283 Alpha virt. eigenvalues -- 0.15090 0.16251 0.17378 0.21925 0.29654 Alpha virt. eigenvalues -- 0.33735 0.46916 0.51179 0.52991 0.56107 Alpha virt. eigenvalues -- 0.56120 0.65207 0.69800 0.72226 0.73859 Alpha virt. eigenvalues -- 0.77567 0.78701 0.81064 0.85620 0.86370 Alpha virt. eigenvalues -- 0.86457 0.90296 0.92429 0.94137 0.96766 Alpha virt. eigenvalues -- 0.99436 1.03555 1.13535 1.17633 1.29031 Alpha virt. eigenvalues -- 1.32552 1.33846 1.39312 1.53375 1.55162 Alpha virt. eigenvalues -- 1.71785 1.78699 1.81466 1.91090 1.92135 Alpha virt. eigenvalues -- 1.97945 1.98249 2.02915 2.08512 2.11249 Alpha virt. eigenvalues -- 2.17415 2.25194 2.36835 2.37285 2.37793 Alpha virt. eigenvalues -- 2.43030 2.49896 2.63607 2.66227 2.76935 Alpha virt. eigenvalues -- 2.88977 3.07187 3.55721 3.68914 3.95428 Alpha virt. eigenvalues -- 4.21820 4.32360 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15533 -14.45045 -14.40290 -10.23348 -10.22648 1 1 C 1S 0.00000 -0.00002 0.00001 -0.00072 0.99288 2 2S 0.00004 -0.00002 0.00009 -0.00032 0.04967 3 2PX -0.00003 0.00002 0.00001 -0.00014 0.00017 4 2PY 0.00002 0.00006 -0.00032 0.00008 -0.00067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00020 0.00006 -0.00053 0.00056 -0.01501 7 3PX -0.00020 -0.00014 0.00003 0.00090 -0.00027 8 3PY 0.00051 0.00005 0.00032 -0.00022 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00002 -0.00001 -0.00008 -0.00915 11 4YY -0.00009 -0.00008 0.00024 0.00002 -0.00906 12 4ZZ 0.00003 -0.00006 -0.00002 -0.00008 -0.00917 13 4XY -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 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 N 1S -0.00002 0.00252 0.99265 -0.00015 -0.00015 17 2S -0.00006 0.00034 0.03480 -0.00011 -0.00011 18 2PX 0.00003 -0.00013 -0.00005 -0.00009 0.00003 19 2PY 0.00000 -0.00011 -0.00012 0.00007 -0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00054 -0.00006 0.00413 0.00239 0.00264 22 3PX 0.00034 0.00043 0.00006 0.00055 -0.00022 23 3PY 0.00061 0.00036 0.00021 -0.00003 0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00021 -0.00026 -0.00843 -0.00060 -0.00019 26 4YY 0.00002 -0.00006 -0.00846 -0.00034 -0.00072 27 4ZZ -0.00006 -0.00002 -0.00834 -0.00010 -0.00010 28 4XY -0.00006 -0.00024 0.00003 0.00023 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00001 0.99289 0.00061 32 2S 0.00008 0.00005 0.00009 0.04966 -0.00027 33 2PX -0.00001 0.00001 -0.00030 -0.00053 0.00000 34 2PY -0.00001 0.00000 0.00014 0.00039 -0.00015 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00034 -0.00005 -0.00030 -0.01499 0.00079 37 3PX 0.00025 0.00021 0.00021 0.00027 0.00012 38 3PY -0.00007 -0.00017 -0.00011 -0.00045 0.00098 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 -0.00008 0.00018 -0.00908 -0.00004 41 4YY 0.00002 0.00001 0.00003 -0.00913 -0.00004 42 4ZZ 0.00004 0.00000 -0.00003 -0.00915 -0.00010 43 4XY -0.00002 -0.00001 -0.00010 -0.00005 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.00008 0.99290 -0.00255 -0.00003 -0.00004 47 2S 0.00054 0.03430 0.00007 -0.00015 -0.00019 48 2PX -0.00013 -0.00051 0.00021 -0.00006 0.00002 49 2PY 0.00009 0.00208 0.00018 0.00001 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00275 0.00384 -0.00025 -0.00008 0.00031 52 3PX 0.00226 0.00000 0.00000 0.00111 -0.00021 53 3PY -0.00087 -0.00043 0.00007 -0.00020 0.00033 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00042 -0.00742 0.00013 0.00003 0.00000 56 4YY 0.00002 -0.00776 0.00011 -0.00005 -0.00002 57 4ZZ 0.00018 -0.00801 0.00001 -0.00010 -0.00018 58 4XY 0.00051 -0.00015 0.00002 0.00009 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00008 -0.00001 -0.00001 0.00005 -0.00009 62 2S -0.00064 -0.00013 0.00002 0.00049 0.00250 63 6 H 1S -0.00001 0.00001 0.00001 -0.00008 -0.00008 64 2S 0.00001 -0.00001 -0.00007 -0.00027 0.00274 65 7 H 1S -0.00001 0.00001 0.00001 -0.00008 -0.00008 66 2S 0.00001 -0.00001 -0.00007 -0.00027 0.00274 67 8 H 1S 0.00006 0.00005 -0.00002 -0.00006 0.00004 68 2S -0.00013 -0.00027 -0.00003 0.00236 0.00049 69 9 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00009 70 2S 0.00002 -0.00003 -0.00007 0.00274 -0.00029 71 10 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00009 72 2S 0.00002 -0.00003 -0.00007 0.00274 -0.00029 73 11 O 1S 0.99285 -0.00002 0.00000 -0.00002 -0.00001 74 2S 0.02599 0.00041 0.00001 -0.00012 -0.00005 75 2PX 0.00120 0.00003 -0.00004 0.00002 -0.00007 76 2PY -0.00054 -0.00005 0.00001 0.00003 -0.00001 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.01220 -0.00100 -0.00006 0.00100 -0.00016 79 3PX 0.00127 -0.00057 -0.00010 0.00028 0.00008 80 3PY -0.00064 0.00040 -0.00005 -0.00034 0.00003 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX -0.00748 -0.00049 -0.00008 -0.00004 0.00001 83 4YY -0.00773 0.00011 0.00001 -0.00005 -0.00004 84 4ZZ -0.00790 0.00026 -0.00001 -0.00007 -0.00007 85 4XY -0.00023 0.00037 -0.00001 -0.00005 0.00003 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.13702 -0.96125 -0.75408 -0.73763 -0.58073 1 1 C 1S -0.01574 -0.06024 -0.16173 0.04136 0.07890 2 2S 0.03207 0.11581 0.31698 -0.08307 -0.15680 3 2PX -0.00582 0.00698 0.01376 0.03655 0.03413 4 2PY -0.02389 -0.07271 -0.03731 0.01395 -0.20991 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00002 6 3S -0.00423 0.05255 0.26593 -0.06971 -0.20298 7 3PX 0.00133 0.00426 0.00584 0.00746 0.01449 8 3PY 0.00927 0.00606 0.00678 -0.00741 -0.06498 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 10 4XX -0.00038 -0.00371 -0.00026 0.00008 -0.01015 11 4YY 0.00467 0.01145 0.00028 -0.00126 0.02188 12 4ZZ -0.00069 -0.00412 -0.00164 0.00102 -0.00969 13 4XY 0.00135 -0.00148 -0.00161 -0.00490 -0.00606 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 N 1S -0.07043 -0.16750 -0.00338 0.01347 -0.09271 17 2S 0.14796 0.35419 0.00406 -0.03172 0.21090 18 2PX -0.06441 0.00579 0.09196 0.25008 0.14387 19 2PY -0.03074 -0.02217 0.25965 -0.03570 0.10224 20 2PZ 0.00001 0.00000 -0.00003 0.00000 -0.00001 21 3S 0.10659 0.35182 0.01773 -0.03275 0.31164 22 3PX -0.00265 0.00860 0.02203 0.09346 0.04952 23 3PY 0.00755 -0.00688 0.10355 -0.01685 0.03926 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 4XX 0.01046 0.00066 -0.00706 0.00606 -0.00574 26 4YY 0.00074 0.00514 0.00796 -0.00424 -0.00996 27 4ZZ -0.00695 -0.01575 0.00067 0.00192 -0.00401 28 4XY 0.00692 0.00061 -0.00848 -0.01418 -0.00442 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01306 -0.07047 0.01790 -0.17007 0.05757 32 2S 0.02725 0.13560 -0.03654 0.33574 -0.11385 33 2PX -0.02046 -0.07361 0.02648 -0.00491 -0.14625 34 2PY 0.00623 0.03678 0.03825 0.01765 0.13692 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00009 0.05943 -0.02195 0.29935 -0.14537 37 3PX 0.00740 0.00803 -0.00124 0.01312 -0.03819 38 3PY -0.00246 0.00013 0.01199 -0.00039 0.04271 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00395 0.00897 -0.00461 -0.00279 0.00984 41 4YY -0.00056 -0.00012 0.00314 0.00053 -0.00114 42 4ZZ -0.00046 -0.00510 0.00131 -0.00017 -0.00718 43 4XY -0.00149 -0.00784 -0.00365 0.00068 -0.01734 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S -0.14216 -0.01289 0.07981 0.05433 0.08048 47 2S 0.30981 0.02951 -0.18443 -0.12806 -0.18832 48 2PX -0.08981 0.20743 -0.15270 -0.13325 -0.01682 49 2PY 0.13119 0.01869 -0.01787 -0.06859 0.02535 50 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 51 3S 0.16919 0.01810 -0.18198 -0.12224 -0.24887 52 3PX 0.01514 0.02752 -0.03777 -0.03045 -0.02329 53 3PY 0.02353 0.00285 -0.01188 -0.02548 0.00170 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01324 -0.00137 -0.00017 0.01016 0.00868 56 4YY -0.00015 0.00443 0.00602 -0.00699 0.00774 57 4ZZ -0.01617 0.00024 0.00400 0.00292 0.00250 58 4XY -0.01116 0.02676 -0.01339 -0.01612 -0.00062 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.01016 0.02148 0.09649 -0.03701 -0.10186 62 2S 0.00081 0.00109 0.02027 -0.00413 -0.03004 63 6 H 1S 0.00449 0.02413 0.10146 -0.01897 -0.09779 64 2S -0.00005 -0.00067 0.02041 -0.00026 -0.04666 65 7 H 1S 0.00449 0.02413 0.10145 -0.01899 -0.09781 66 2S -0.00005 -0.00067 0.02040 -0.00027 -0.04667 67 8 H 1S 0.00672 0.02985 -0.02875 0.10522 -0.10353 68 2S -0.00176 0.00445 -0.00833 0.02096 -0.05085 69 9 H 1S 0.00375 0.02744 -0.00299 0.11279 -0.07188 70 2S -0.00034 -0.00061 0.00228 0.02428 -0.03700 71 10 H 1S 0.00375 0.02744 -0.00298 0.11280 -0.07187 72 2S -0.00034 -0.00061 0.00228 0.02428 -0.03700 73 11 O 1S -0.14831 0.09871 -0.05664 -0.06339 -0.06579 74 2S 0.32903 -0.22289 0.12518 0.14276 0.14645 75 2PX 0.14734 -0.05336 -0.01977 -0.02940 -0.10159 76 2PY -0.06378 0.04521 0.00904 -0.02135 0.06056 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.27070 -0.20968 0.16661 0.18098 0.22613 79 3PX 0.05613 -0.02240 -0.00097 -0.00692 -0.04291 80 3PY -0.02354 0.01620 0.00635 -0.00897 0.02936 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX 0.01720 -0.00074 -0.00797 -0.00796 -0.01127 83 4YY -0.00433 0.00029 -0.00101 -0.00067 -0.00498 84 4ZZ -0.00717 0.00243 -0.00138 -0.00021 0.00094 85 4XY -0.01327 0.00617 0.00250 -0.00052 0.00713 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.51112 -0.50163 -0.49751 -0.42161 -0.42134 1 1 C 1S 0.00614 0.02540 0.00000 0.00001 0.01123 2 2S -0.01305 -0.04754 -0.00001 -0.00003 -0.02646 3 2PX -0.19219 -0.04631 -0.00002 0.00027 0.18256 4 2PY -0.01553 -0.23377 -0.00002 0.00017 0.12928 5 2PZ 0.00000 -0.00003 0.23152 -0.25828 0.00014 6 3S -0.01633 -0.07305 0.00000 -0.00005 -0.03936 7 3PX -0.07732 -0.02594 -0.00001 0.00016 0.10303 8 3PY -0.01721 -0.07646 0.00000 0.00004 0.03478 9 3PZ 0.00001 -0.00002 0.09880 -0.12857 0.00012 10 4XX 0.00729 -0.00682 -0.00001 0.00001 -0.00253 11 4YY -0.00043 0.01794 0.00000 -0.00001 -0.00582 12 4ZZ -0.00760 -0.01173 0.00001 0.00000 0.01111 13 4XY 0.00375 -0.00025 0.00000 0.00001 0.00680 14 4XZ 0.00001 0.00000 0.01001 -0.01036 -0.00001 15 4YZ 0.00000 0.00000 -0.00338 -0.00788 0.00000 16 2 N 1S 0.00000 -0.00042 0.00000 0.00002 0.01081 17 2S -0.00174 0.00118 0.00000 -0.00004 -0.02460 18 2PX -0.23814 -0.13625 -0.00002 -0.00010 -0.08175 19 2PY -0.01613 0.29609 0.00010 -0.00020 -0.12624 20 2PZ 0.00000 -0.00009 0.30689 -0.02182 0.00011 21 3S 0.02832 -0.00452 0.00002 -0.00007 -0.03745 22 3PX -0.13814 -0.05324 -0.00001 -0.00007 -0.05123 23 3PY -0.02387 0.14358 0.00005 -0.00012 -0.07475 24 3PZ 0.00000 -0.00005 0.17941 -0.01644 0.00007 25 4XX 0.00112 0.00831 0.00000 0.00002 0.01000 26 4YY -0.00098 -0.00764 0.00000 -0.00002 -0.00970 27 4ZZ -0.00248 0.00041 0.00000 0.00000 0.00009 28 4XY -0.00614 -0.00015 0.00000 0.00003 0.01921 29 4XZ 0.00000 0.00000 -0.00131 0.01333 -0.00003 30 4YZ 0.00000 0.00000 -0.00170 -0.00854 0.00000 31 3 C 1S -0.02261 -0.02142 -0.00001 0.00001 0.00544 32 2S 0.04368 0.03988 0.00001 -0.00002 -0.01310 33 2PX 0.10879 0.25575 0.00005 0.00028 0.20803 34 2PY -0.13727 0.04068 0.00003 0.00048 0.30619 35 2PZ 0.00002 -0.00004 0.24265 0.37116 -0.00060 36 3S 0.07557 0.06415 0.00001 -0.00002 -0.01881 37 3PX 0.04017 0.09894 0.00002 0.00012 0.09295 38 3PY -0.05350 0.02560 0.00001 0.00025 0.15831 39 3PZ 0.00001 -0.00002 0.09923 0.17356 -0.00027 40 4XX -0.00683 -0.01250 0.00000 0.00001 0.00626 41 4YY 0.00216 -0.00087 0.00000 -0.00003 -0.02083 42 4ZZ 0.00459 0.01431 0.00001 0.00003 0.01543 43 4XY 0.01094 0.00685 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00182 0.01930 -0.00004 45 4YZ 0.00000 0.00000 0.01041 0.00884 -0.00002 46 4 N 1S 0.07082 -0.01205 0.00000 -0.00001 -0.00707 47 2S -0.16382 0.03668 0.00000 0.00004 0.02211 48 2PX 0.21999 -0.15536 -0.00003 0.00025 0.18155 49 2PY 0.16402 0.13581 0.00005 0.00008 0.07453 50 2PZ -0.00004 -0.00006 0.22607 -0.12131 0.00045 51 3S -0.25745 0.03682 -0.00001 0.00003 0.01290 52 3PX 0.04934 -0.05136 -0.00001 0.00007 0.05197 53 3PY 0.05904 0.07099 0.00002 0.00004 0.03857 54 3PZ -0.00001 -0.00003 0.11174 -0.06836 0.00026 55 4XX -0.00636 -0.01499 0.00000 -0.00001 -0.00487 56 4YY 0.02408 0.01602 0.00001 0.00000 0.00464 57 4ZZ 0.00021 -0.00311 0.00000 0.00000 0.00104 58 4XY 0.00987 -0.00472 0.00000 0.00001 0.00864 59 4XZ 0.00000 0.00000 0.00374 0.00563 -0.00002 60 4YZ 0.00000 -0.00001 0.01831 -0.00925 0.00003 61 5 H 1S 0.10110 -0.03678 -0.00006 -0.00005 -0.09062 62 2S 0.08159 -0.04014 -0.00005 0.00003 -0.03435 63 6 H 1S -0.05464 -0.08292 -0.10384 0.13107 0.07535 64 2S -0.03269 -0.05050 -0.07218 0.09546 0.07097 65 7 H 1S -0.05455 -0.08295 0.10386 -0.13093 0.07538 66 2S -0.03264 -0.05052 0.07219 -0.09533 0.07091 67 8 H 1S 0.08052 -0.02678 -0.00003 -0.00036 -0.22061 68 2S 0.04028 -0.01675 -0.00002 -0.00026 -0.16038 69 9 H 1S 0.03502 0.10004 0.10832 0.19253 0.11456 70 2S 0.01639 0.06254 0.07761 0.15294 0.09751 71 10 H 1S 0.03500 0.10010 -0.10826 -0.19217 0.11524 72 2S 0.01637 0.06258 -0.07757 -0.15264 0.09808 73 11 O 1S -0.06917 0.06581 0.00001 -0.00003 -0.02580 74 2S 0.14047 -0.13757 -0.00003 0.00007 0.05454 75 2PX -0.14845 0.22413 0.00006 -0.00014 -0.08993 76 2PY 0.27529 -0.06354 -0.00001 0.00018 0.13200 77 2PZ -0.00002 -0.00004 0.13954 -0.12578 0.00045 78 3S 0.28339 -0.26666 -0.00006 0.00014 0.10237 79 3PX -0.05723 0.10730 0.00003 -0.00008 -0.04964 80 3PY 0.14659 -0.02656 0.00000 0.00010 0.07278 81 3PZ -0.00001 -0.00002 0.07928 -0.07898 0.00028 82 4XX -0.00935 0.01890 0.00001 0.00000 -0.00135 83 4YY -0.01541 0.00348 0.00000 -0.00001 -0.00716 84 4ZZ -0.00222 -0.00104 0.00000 0.00000 0.00127 85 4XY 0.02105 -0.00614 0.00000 0.00001 0.00742 86 4XZ 0.00000 0.00000 0.01295 -0.00938 0.00003 87 4YZ 0.00000 0.00000 -0.00493 0.00330 -0.00001 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41504 -0.39953 -0.38027 -0.25744 -0.22420 1 1 C 1S -0.00001 -0.00220 0.01283 0.00000 -0.00301 2 2S 0.00003 0.00667 -0.03216 0.00001 0.00205 3 2PX 0.00000 0.36845 0.09643 0.00000 0.05781 4 2PY -0.00017 -0.10765 0.14698 -0.00003 -0.10671 5 2PZ -0.28372 0.00013 0.00000 -0.09613 0.00005 6 3S 0.00005 0.00850 -0.05946 -0.00002 0.01469 7 3PX -0.00006 0.18561 0.04348 0.00003 0.06288 8 3PY -0.00006 -0.05893 0.06964 -0.00003 -0.14044 9 3PZ -0.10814 0.00007 0.00001 -0.05718 0.00011 10 4XX 0.00001 -0.02216 0.00138 0.00001 0.00062 11 4YY 0.00000 0.00980 -0.00920 0.00000 0.00051 12 4ZZ -0.00002 0.00997 0.00748 -0.00001 -0.00322 13 4XY 0.00000 0.01336 0.00325 0.00000 -0.00306 14 4XZ -0.01456 -0.00002 -0.00001 -0.00680 0.00000 15 4YZ -0.01118 0.00000 0.00000 -0.02435 0.00000 16 2 N 1S -0.00001 -0.00171 -0.00002 0.00001 0.04681 17 2S 0.00001 0.00361 0.00366 -0.00002 -0.10800 18 2PX 0.00000 -0.16196 0.08514 0.00002 0.17571 19 2PY 0.00015 0.13513 -0.14728 0.00007 0.13071 20 2PZ 0.05753 -0.00003 0.00002 0.48554 -0.00007 21 3S 0.00000 0.01154 -0.00829 -0.00005 -0.33728 22 3PX 0.00003 -0.08017 0.02770 0.00000 0.09603 23 3PY 0.00009 0.04919 -0.03238 0.00005 0.07172 24 3PZ 0.03827 -0.00002 0.00001 0.39003 -0.00007 25 4XX -0.00001 -0.00888 0.01340 0.00000 -0.00276 26 4YY 0.00001 0.00816 -0.01277 0.00000 0.01300 27 4ZZ 0.00000 -0.00019 -0.00071 0.00000 0.00145 28 4XY -0.00001 0.01247 -0.00759 0.00000 0.00847 29 4XZ -0.01415 0.00000 0.00000 -0.00609 0.00000 30 4YZ -0.01485 0.00001 0.00000 -0.00623 0.00000 31 3 C 1S 0.00000 0.01150 -0.01323 0.00000 0.00403 32 2S 0.00000 -0.02747 0.03221 0.00000 -0.01143 33 2PX -0.00015 0.06396 -0.16650 -0.00001 -0.01679 34 2PY -0.00037 -0.26505 -0.01089 -0.00001 0.02757 35 2PZ -0.06092 0.00007 0.00000 -0.10745 0.00001 36 3S 0.00000 -0.04598 0.07174 0.00000 -0.01263 37 3PX -0.00007 0.02734 -0.07163 -0.00001 -0.04541 38 3PY -0.00019 -0.12016 -0.01208 0.00000 0.05562 39 3PZ -0.02289 0.00003 -0.00001 -0.02229 0.00001 40 4XX -0.00001 -0.01054 0.00430 0.00000 -0.00329 41 4YY 0.00002 0.01676 0.00176 0.00001 0.00659 42 4ZZ -0.00002 -0.00205 -0.00708 -0.00001 -0.00207 43 4XY 0.00000 0.00813 -0.00574 0.00000 -0.00239 44 4XZ -0.00557 0.00000 0.00000 -0.02692 0.00000 45 4YZ -0.00256 0.00000 0.00000 0.00379 0.00000 46 4 N 1S 0.00001 0.00659 0.05537 -0.00001 -0.06959 47 2S -0.00003 -0.01589 -0.10478 0.00002 0.13205 48 2PX -0.00010 0.07703 -0.12046 0.00001 0.03945 49 2PY 0.00000 0.03506 0.38927 -0.00004 -0.30458 50 2PZ 0.35145 -0.00015 -0.00005 0.04238 0.00000 51 3S -0.00001 -0.02328 -0.27152 0.00005 0.42230 52 3PX -0.00002 0.02139 -0.02080 0.00001 0.07434 53 3PY 0.00001 0.01441 0.20145 -0.00003 -0.18048 54 3PZ 0.20465 -0.00009 -0.00003 0.01645 0.00000 55 4XX 0.00000 -0.00475 -0.00117 0.00000 -0.03764 56 4YY 0.00000 0.00673 0.02975 0.00000 -0.00451 57 4ZZ 0.00000 0.00006 -0.00532 0.00000 0.00492 58 4XY -0.00001 0.00570 -0.01976 0.00000 -0.02173 59 4XZ -0.01302 0.00001 0.00000 0.03595 0.00000 60 4YZ 0.02289 -0.00001 0.00000 0.00385 0.00000 61 5 H 1S 0.00006 -0.24661 -0.03389 0.00006 -0.00801 62 2S -0.00001 -0.18044 -0.01612 0.00012 0.10283 63 6 H 1S 0.15251 0.08453 0.05204 0.09277 -0.01356 64 2S 0.14001 0.06718 0.05135 0.11888 -0.01625 65 7 H 1S -0.15265 0.08444 0.05200 -0.09283 -0.01354 66 2S -0.14011 0.06711 0.05131 -0.11897 -0.01627 67 8 H 1S 0.00026 0.15741 0.02788 0.00003 0.00891 68 2S 0.00019 0.13727 -0.01226 0.00004 0.08404 69 9 H 1S -0.03717 -0.02866 -0.04705 -0.10255 -0.01119 70 2S -0.04014 -0.01448 -0.04942 -0.15095 -0.00933 71 10 H 1S 0.03695 -0.02875 -0.04706 0.10252 -0.01121 72 2S 0.03996 -0.01455 -0.04944 0.15092 -0.00936 73 11 O 1S 0.00001 -0.02152 0.02130 0.00000 0.00686 74 2S -0.00003 0.04801 -0.03277 -0.00001 -0.03320 75 2PX 0.00008 -0.08768 0.37588 -0.00002 0.17286 76 2PY -0.00005 0.03114 0.16436 0.00002 0.51276 77 2PZ 0.34159 -0.00013 -0.00007 -0.38406 0.00001 78 3S -0.00006 0.08343 -0.10044 -0.00001 0.01225 79 3PX 0.00005 -0.05198 0.22890 -0.00001 0.14585 80 3PY -0.00002 0.01317 0.10415 0.00001 0.37407 81 3PZ 0.20772 -0.00008 -0.00004 -0.28293 0.00001 82 4XX 0.00000 -0.00385 0.02919 0.00000 0.00590 83 4YY 0.00000 -0.00355 -0.01166 0.00000 -0.00881 84 4ZZ 0.00000 0.00134 -0.00139 0.00000 -0.00359 85 4XY 0.00000 0.00178 0.00633 0.00000 0.00816 86 4XZ 0.02458 -0.00001 -0.00001 -0.01343 0.00000 87 4YZ -0.01075 0.00001 0.00000 0.00620 0.00000 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.02940 0.08467 0.12901 0.13497 0.14283 1 1 C 1S 0.00001 -0.08326 -0.02422 -0.12524 0.06506 2 2S 0.00000 0.12120 0.01318 0.16587 -0.08536 3 2PX 0.00002 0.11084 0.13245 0.01009 0.05699 4 2PY -0.00001 0.12389 0.05215 0.04355 0.23510 5 2PZ -0.00127 -0.00002 -0.00002 0.00012 -0.00035 6 3S -0.00011 1.28385 0.52667 2.00387 -0.94750 7 3PX 0.00007 0.25080 0.63746 -0.01102 -0.00238 8 3PY -0.00004 0.46304 0.06927 -0.07237 0.85472 9 3PZ -0.11956 -0.00003 0.00001 0.00038 -0.00105 10 4XX -0.00001 -0.00590 0.01704 -0.00860 -0.01408 11 4YY 0.00001 -0.00214 -0.00604 -0.01300 0.02690 12 4ZZ 0.00000 -0.01036 -0.01582 -0.00369 -0.00750 13 4XY 0.00000 -0.00151 -0.01988 0.00422 -0.00481 14 4XZ 0.00320 0.00000 0.00002 -0.00001 0.00001 15 4YZ 0.02053 0.00000 -0.00001 0.00000 -0.00001 16 2 N 1S 0.00000 -0.00293 0.02625 0.00890 -0.14877 17 2S 0.00000 0.02797 -0.04623 -0.00839 0.22324 18 2PX 0.00000 0.04515 0.06329 0.03419 0.15773 19 2PY -0.00003 0.02277 0.01642 -0.13668 0.06100 20 2PZ -0.30742 0.00000 0.00003 -0.00001 0.00016 21 3S 0.00001 0.07759 -0.27543 -0.17322 2.22586 22 3PX 0.00000 0.06529 0.04047 0.18910 0.56697 23 3PY -0.00001 0.03990 -0.10291 -0.40725 0.23199 24 3PZ -0.30243 0.00001 0.00013 -0.00001 0.00042 25 4XX -0.00001 0.01688 0.02784 -0.01744 -0.03861 26 4YY 0.00000 0.01319 0.00013 0.01890 -0.03331 27 4ZZ 0.00001 -0.01054 -0.00749 0.00496 -0.02403 28 4XY 0.00000 0.00764 0.03368 -0.01005 -0.00142 29 4XZ -0.02150 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01810 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 -0.08978 0.07635 0.07188 0.09230 32 2S -0.00001 0.12855 -0.10966 -0.08093 -0.11565 33 2PX 0.00001 0.17750 0.00413 -0.15019 0.19393 34 2PY -0.00001 0.01501 0.24888 -0.12500 -0.11380 35 2PZ -0.01294 -0.00005 -0.00023 -0.00003 -0.00028 36 3S -0.00001 1.42670 -1.20628 -1.25462 -1.41761 37 3PX -0.00002 0.57497 0.14422 -0.32771 0.76747 38 3PY -0.00006 -0.05228 0.82199 -0.55739 -0.60250 39 3PZ -0.00846 -0.00011 -0.00066 -0.00011 -0.00083 40 4XX 0.00000 -0.00366 -0.00697 0.01504 0.02007 41 4YY 0.00000 -0.00458 0.02891 -0.01469 -0.00358 42 4ZZ 0.00000 -0.01170 -0.00579 0.01508 -0.00486 43 4XY 0.00000 -0.00349 0.00192 0.00239 -0.02485 44 4XZ 0.01641 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00828 0.00000 0.00001 0.00000 0.00001 46 4 N 1S 0.00000 -0.01946 -0.01210 0.01925 0.01377 47 2S 0.00000 0.06987 0.04519 -0.04237 -0.04532 48 2PX 0.00003 0.05281 0.11959 0.00774 -0.11877 49 2PY 0.00003 0.01740 0.19197 -0.04289 -0.13267 50 2PZ 0.53962 0.00002 0.00002 0.00000 -0.00004 51 3S 0.00001 0.07601 0.06183 -0.22259 -0.03106 52 3PX 0.00003 0.09395 0.11021 0.04984 -0.11887 53 3PY 0.00003 0.01411 0.14387 -0.03537 -0.10368 54 3PZ 0.49648 0.00000 -0.00004 0.00001 -0.00013 55 4XX 0.00000 -0.00215 -0.00706 0.01252 0.00773 56 4YY 0.00000 0.00319 0.00282 -0.00270 -0.00288 57 4ZZ 0.00000 0.00500 0.00022 -0.00186 -0.00310 58 4XY 0.00000 0.00415 -0.00890 -0.00550 0.00725 59 4XZ 0.00889 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00003 -0.01398 0.10514 -0.02507 -0.01546 62 2S 0.00000 -0.28569 0.61841 -0.79245 0.29549 63 6 H 1S -0.06065 -0.02363 -0.06637 -0.01568 -0.01802 64 2S -0.20037 -0.87892 -0.63344 -0.80314 0.00288 65 7 H 1S 0.06069 -0.02363 -0.06634 -0.01573 -0.01795 66 2S 0.20051 -0.87863 -0.63271 -0.80396 0.00505 67 8 H 1S -0.00002 -0.01669 0.12032 -0.08356 -0.03153 68 2S -0.00008 -0.43422 1.61803 -0.38918 0.15880 69 9 H 1S 0.04091 -0.02722 -0.02887 0.06542 -0.00798 70 2S 0.10454 -0.93424 0.10231 0.95271 0.29212 71 10 H 1S -0.04090 -0.02723 -0.02894 0.06540 -0.00801 72 2S -0.10445 -0.93456 0.10072 0.95265 0.29026 73 11 O 1S 0.00000 -0.00571 0.00205 -0.02223 -0.00277 74 2S 0.00001 0.00088 0.00002 0.05778 0.01605 75 2PX -0.00001 -0.01799 -0.03247 0.08350 0.06339 76 2PY -0.00001 0.04267 -0.09384 0.02661 0.07969 77 2PZ -0.39207 -0.00001 0.00003 -0.00004 0.00005 78 3S 0.00000 0.08664 -0.01454 0.17476 -0.01459 79 3PX -0.00001 0.02182 -0.03984 0.13828 0.05604 80 3PY -0.00001 0.01987 -0.09120 0.01046 0.08529 81 3PZ -0.37848 -0.00002 0.00002 -0.00004 0.00005 82 4XX 0.00000 0.00241 0.00887 0.00413 -0.00161 83 4YY 0.00000 -0.00749 -0.00317 -0.00355 0.00732 84 4ZZ 0.00000 -0.00627 0.00134 -0.00115 0.00169 85 4XY 0.00000 -0.00244 0.00069 -0.00070 -0.00477 86 4XZ 0.00452 0.00000 0.00000 0.00000 0.00000 87 4YZ -0.00730 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15090 0.16251 0.17378 0.21925 0.29654 1 1 C 1S -0.00004 0.00005 0.01770 -0.03632 0.00039 2 2S 0.00004 -0.00006 -0.02049 0.01523 0.02948 3 2PX 0.00010 -0.00035 0.31792 -0.11447 -0.13528 4 2PY -0.00035 0.00026 -0.18942 -0.20831 -0.02397 5 2PZ -0.24697 0.36668 0.00057 0.00003 0.00000 6 3S 0.00038 -0.00075 -0.39471 0.84911 -0.28209 7 3PX 0.00046 -0.00113 1.00728 -0.55582 -0.70600 8 3PY -0.00123 0.00107 -0.56472 -1.21646 0.16307 9 3PZ -0.72230 1.16558 0.00163 0.00015 -0.00004 10 4XX 0.00001 0.00000 0.02182 0.00600 -0.00278 11 4YY -0.00003 0.00003 -0.01441 -0.02575 0.00145 12 4ZZ 0.00002 -0.00002 -0.00194 0.01816 0.00070 13 4XY 0.00001 0.00001 -0.01142 -0.00575 -0.02948 14 4XZ 0.00470 -0.01609 0.00001 -0.00001 0.00000 15 4YZ -0.01207 -0.01055 0.00000 0.00000 0.00000 16 2 N 1S 0.00014 -0.00008 0.02053 -0.00110 0.06576 17 2S -0.00022 0.00012 -0.02630 0.00587 -0.15709 18 2PX -0.00015 -0.00009 0.07102 0.21503 0.39399 19 2PY -0.00010 0.00017 -0.11972 -0.34086 0.23924 20 2PZ 0.15191 -0.04945 -0.00012 0.00005 -0.00002 21 3S -0.00216 0.00119 -0.31763 0.02966 -0.79714 22 3PX -0.00058 -0.00021 0.19785 0.81432 1.54354 23 3PY -0.00027 0.00053 -0.30548 -1.23373 0.71585 24 3PZ 0.42705 -0.11008 -0.00032 0.00017 -0.00008 25 4XX 0.00001 0.00001 -0.00561 -0.00794 0.02304 26 4YY 0.00003 -0.00002 0.01696 0.01228 -0.00666 27 4ZZ 0.00003 -0.00002 0.00217 -0.00230 -0.01105 28 4XY 0.00000 -0.00003 0.01688 0.00272 0.02362 29 4XZ -0.00408 -0.01877 -0.00001 -0.00001 -0.00001 30 4YZ 0.00688 0.02353 0.00002 0.00000 0.00000 31 3 C 1S -0.00011 0.00000 -0.00517 0.04098 0.00709 32 2S 0.00013 0.00002 -0.01077 -0.02256 0.03322 33 2PX -0.00019 0.00004 0.00018 0.22900 -0.09142 34 2PY -0.00017 0.00015 -0.26963 0.02167 -0.06763 35 2PZ -0.38832 -0.20170 0.00004 -0.00005 -0.00001 36 3S 0.00182 0.00007 0.19498 -0.93389 -0.61817 37 3PX -0.00096 0.00018 0.04867 1.38145 0.09083 38 3PY -0.00022 0.00040 -0.65277 -0.03743 -0.74327 39 3PZ -1.20541 -0.67466 0.00013 -0.00019 -0.00001 40 4XX -0.00001 -0.00001 0.00214 0.02387 -0.02584 41 4YY -0.00001 0.00000 -0.00016 -0.00398 0.02231 42 4ZZ 0.00001 0.00000 -0.00506 -0.02008 -0.00361 43 4XY 0.00002 0.00000 -0.00543 -0.00953 -0.01940 44 4XZ 0.00120 0.02062 0.00001 0.00001 0.00001 45 4YZ 0.01390 0.00308 0.00000 0.00000 -0.00001 46 4 N 1S -0.00002 0.00002 -0.01294 0.01999 -0.12639 47 2S 0.00004 -0.00004 0.04144 -0.03711 0.26686 48 2PX 0.00006 -0.00013 0.03791 0.10780 0.20248 49 2PY 0.00004 -0.00013 0.05237 -0.03234 0.33392 50 2PZ -0.03488 0.04506 0.00005 -0.00001 -0.00006 51 3S 0.00008 -0.00019 0.18907 -0.28946 2.17200 52 3PX -0.00001 -0.00013 -0.04853 0.11537 0.47071 53 3PY 0.00010 -0.00028 0.19552 0.04697 1.10819 54 3PZ -0.12244 0.04733 0.00008 -0.00003 -0.00009 55 4XX 0.00000 -0.00001 0.01666 0.02435 -0.03579 56 4YY -0.00001 0.00001 -0.00671 -0.00786 -0.00076 57 4ZZ 0.00000 0.00000 -0.00058 -0.00578 0.00788 58 4XY 0.00000 0.00001 -0.00222 -0.00948 -0.00547 59 4XZ -0.00038 -0.00257 -0.00001 0.00000 0.00001 60 4YZ 0.00437 0.00643 0.00000 0.00001 0.00000 61 5 H 1S 0.00003 -0.00009 0.13755 0.02491 0.00863 62 2S 0.00013 -0.00069 1.70460 -0.53027 -0.61929 63 6 H 1S 0.00411 0.09469 -0.02447 0.05637 -0.02303 64 2S -0.76546 1.31704 -0.22739 0.45787 0.33826 65 7 H 1S -0.00405 -0.09467 -0.02457 0.05632 -0.02297 66 2S 0.76610 -1.31650 -0.22981 0.45723 0.33769 67 8 H 1S -0.00006 0.00003 -0.03927 -0.02002 0.02821 68 2S -0.00159 0.00057 -0.99021 0.55742 -0.49231 69 9 H 1S 0.04705 0.08982 -0.00874 -0.05766 -0.03601 70 2S 1.30988 0.78399 0.14927 -0.44278 0.32548 71 10 H 1S -0.04697 -0.08984 -0.00881 -0.05773 -0.03607 72 2S -1.30974 -0.78449 0.14954 -0.44345 0.32546 73 11 O 1S 0.00001 0.00000 0.01903 -0.02646 0.03395 74 2S -0.00002 -0.00003 -0.03501 0.07105 -0.03420 75 2PX -0.00005 -0.00003 -0.00362 0.11830 -0.22373 76 2PY -0.00005 0.00008 -0.10497 -0.06581 0.02988 77 2PZ 0.02830 -0.05973 0.00002 -0.00003 -0.00002 78 3S -0.00011 0.00008 -0.22697 0.21449 -0.64134 79 3PX -0.00009 0.00004 -0.11810 0.18717 -0.52143 80 3PY -0.00004 0.00009 -0.06799 -0.08322 0.02552 81 3PZ 0.04278 -0.03206 0.00001 -0.00001 0.00002 82 4XX 0.00000 0.00000 -0.00924 0.00125 0.02386 83 4YY 0.00000 0.00000 0.01245 -0.00076 -0.00453 84 4ZZ 0.00000 -0.00001 0.00515 0.00125 0.02136 85 4XY 0.00000 0.00000 -0.00002 0.00095 -0.00243 86 4XZ 0.00085 0.00450 0.00000 0.00000 0.00000 87 4YZ -0.00046 0.00361 -0.00001 0.00000 0.00001 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.33735 0.46916 0.51179 0.52991 0.56107 1 1 C 1S 0.02108 0.00959 0.01653 0.00002 0.00130 2 2S 0.09394 -0.19148 -0.21585 -0.00018 -0.01540 3 2PX -0.01912 -0.45187 0.31854 0.00046 0.00719 4 2PY -0.21520 0.37520 0.57889 0.00049 0.02580 5 2PZ 0.00007 -0.00023 0.00051 -0.34918 -0.63671 6 3S -1.12624 0.63954 0.19524 0.00001 0.03288 7 3PX -0.05392 0.81517 -0.82495 -0.00121 -0.01498 8 3PY 0.88281 -0.41522 -0.84883 -0.00063 -0.04502 9 3PZ -0.00006 0.00036 -0.00115 0.94377 1.31377 10 4XX 0.00583 0.03763 -0.04000 0.00001 -0.00199 11 4YY 0.00141 0.02148 0.01139 0.00001 0.00217 12 4ZZ -0.00679 -0.05850 0.02968 -0.00002 -0.00064 13 4XY -0.02370 -0.04881 -0.01431 0.00001 0.00184 14 4XZ 0.00001 0.00007 0.00000 -0.04497 -0.09169 15 4YZ 0.00000 -0.00001 0.00001 -0.01087 -0.03177 16 2 N 1S 0.01483 -0.03077 -0.02156 -0.00001 0.00057 17 2S -0.01771 0.18558 0.04619 0.00004 -0.00252 18 2PX 0.06739 0.09979 0.16403 0.00019 -0.01016 19 2PY 0.14037 0.06330 0.11525 0.00008 0.02203 20 2PZ 0.00000 -0.00008 0.00033 -0.35664 -0.10399 21 3S -0.25446 -0.50067 -1.16277 -0.00118 0.00038 22 3PX -0.01572 -0.68641 0.58678 0.00085 0.02450 23 3PY 1.16992 -0.41816 0.25014 0.00043 -0.03297 24 3PZ -0.00010 -0.00006 0.00031 -0.27076 0.02633 25 4XX -0.04152 -0.00135 -0.07207 -0.00005 0.00491 26 4YY 0.06804 -0.03051 -0.11963 -0.00011 -0.00361 27 4ZZ -0.01143 0.05394 0.08524 0.00007 -0.00101 28 4XY 0.02565 0.05939 0.05031 0.00003 -0.00204 29 4XZ 0.00000 0.00001 -0.00002 0.00563 -0.01851 30 4YZ 0.00000 0.00001 0.00003 0.00059 0.01572 31 3 C 1S -0.00539 0.01215 0.01401 0.00001 -0.00143 32 2S -0.09481 -0.21757 -0.19257 -0.00016 0.01256 33 2PX 0.16091 0.18741 0.63190 0.00060 -0.03115 34 2PY -0.05835 -0.57706 0.04253 0.00015 0.00530 35 2PZ -0.00003 -0.00007 0.00054 -0.55296 0.47283 36 3S 0.74697 0.65596 0.07222 -0.00001 -0.02579 37 3PX -0.56694 -0.10852 -1.03651 -0.00102 0.05905 38 3PY -0.08401 0.97824 -0.44619 -0.00071 -0.00842 39 3PZ -0.00005 0.00026 -0.00131 1.32202 -0.91832 40 4XX 0.01463 -0.00857 -0.01148 0.00000 -0.00315 41 4YY -0.01860 0.06672 -0.01896 -0.00003 0.00325 42 4ZZ 0.00006 -0.05888 0.03057 0.00002 -0.00086 43 4XY 0.01332 -0.02104 -0.03431 -0.00002 0.00090 44 4XZ 0.00000 0.00000 0.00005 -0.05011 0.05479 45 4YZ 0.00000 0.00000 0.00004 -0.05558 0.04970 46 4 N 1S 0.04423 0.00770 -0.00150 -0.00001 0.00066 47 2S -0.03247 0.04497 -0.26611 -0.00037 -0.00477 48 2PX 0.41974 0.01730 0.02240 0.00001 0.02255 49 2PY -0.06875 -0.05353 0.00524 0.00000 -0.01669 50 2PZ -0.00003 -0.00002 0.00025 -0.32530 0.03285 51 3S -0.85845 -0.60978 1.17950 0.00159 -0.01494 52 3PX 1.63589 -0.13078 0.10559 0.00025 0.01158 53 3PY -0.43641 -0.21909 0.51047 0.00065 0.00312 54 3PZ -0.00006 0.00007 -0.00039 0.40689 -0.05693 55 4XX 0.04101 -0.00433 -0.01879 -0.00003 -0.00125 56 4YY -0.00763 -0.00050 -0.04242 -0.00007 0.00179 57 4ZZ 0.00274 0.01899 -0.03451 -0.00006 -0.00099 58 4XY -0.01380 0.00040 -0.02079 -0.00003 -0.00035 59 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00865 60 4YZ 0.00000 0.00000 0.00002 -0.02610 0.01907 61 5 H 1S 0.02386 0.25942 -0.05852 -0.00003 -0.00368 62 2S 0.11448 -0.05524 -0.27267 -0.00024 0.00110 63 6 H 1S -0.06352 -0.14438 0.11573 0.20043 0.31747 64 2S 0.14146 -0.13462 0.19667 0.29667 0.21566 65 7 H 1S -0.06347 -0.14430 0.11606 -0.20024 -0.30691 66 2S 0.14126 -0.13455 0.19704 -0.29624 -0.21185 67 8 H 1S -0.03809 0.27233 -0.06843 -0.00012 0.00567 68 2S -0.43871 -0.01749 -0.29298 -0.00031 -0.00656 69 9 H 1S 0.05301 -0.13204 0.10791 -0.28869 0.20432 70 2S 0.01502 -0.12727 0.21174 -0.33810 0.09902 71 10 H 1S 0.05304 -0.13193 0.10734 0.28889 -0.22085 72 2S 0.01492 -0.12711 0.21111 0.33854 -0.10643 73 11 O 1S -0.09198 -0.00996 0.01294 0.00001 -0.00217 74 2S 0.22299 0.06510 -0.03646 -0.00015 0.00276 75 2PX 0.26495 0.02554 0.03179 0.00001 0.00548 76 2PY -0.18108 0.05242 -0.11126 -0.00022 -0.01013 77 2PZ 0.00000 -0.00001 0.00006 -0.06442 -0.14219 78 3S 1.47226 0.07848 -0.36874 -0.00025 0.02219 79 3PX 0.82023 0.10804 -0.26799 -0.00029 0.01996 80 3PY -0.55166 -0.01878 0.01917 0.00006 -0.01003 81 3PZ -0.00001 -0.00002 0.00006 -0.04076 0.09746 82 4XX 0.02651 0.01831 -0.03797 -0.00009 -0.00247 83 4YY -0.00669 0.01030 0.00036 -0.00003 -0.00022 84 4ZZ -0.00162 0.01289 0.01599 -0.00002 -0.00014 85 4XY -0.01402 -0.00896 0.03198 0.00005 0.00225 86 4XZ 0.00000 0.00000 0.00002 -0.02117 0.01757 87 4YZ 0.00000 0.00000 -0.00002 0.01954 0.01515 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56120 0.65207 0.69800 0.72226 0.73859 1 1 C 1S 0.02371 0.00380 0.03757 -0.01243 0.00003 2 2S -0.28210 0.00971 -0.00086 0.12852 0.00011 3 2PX 0.12629 0.07204 -0.50618 -0.36890 0.00010 4 2PY 0.47459 0.04386 0.24054 -0.10647 0.00018 5 2PZ 0.03472 0.00001 -0.00013 -0.00004 -0.09030 6 3S 0.60194 -0.18006 -0.57382 -0.28439 -0.00075 7 3PX -0.26249 -0.42404 1.52549 0.78395 0.00009 8 3PY -0.83098 -0.10982 -0.52492 0.31856 -0.00052 9 3PZ -0.07172 0.00002 0.00056 0.00005 0.03291 10 4XX -0.03837 -0.00100 0.06716 0.03963 0.00001 11 4YY 0.03974 -0.00007 0.01130 -0.01792 -0.00001 12 4ZZ -0.01012 0.01411 -0.04068 -0.02617 0.00004 13 4XY 0.03401 0.00213 0.03534 0.01887 -0.00008 14 4XZ 0.00498 -0.00002 0.00005 0.00006 0.03399 15 4YZ 0.00173 0.00000 -0.00004 0.00001 0.04724 16 2 N 1S 0.01050 -0.00588 -0.00329 0.00573 0.00000 17 2S -0.04665 0.19725 0.03105 -0.03708 0.00020 18 2PX -0.18693 -0.36391 -0.08036 -0.10705 -0.00042 19 2PY 0.40384 -0.10930 0.25406 -0.17543 0.00006 20 2PZ 0.00567 -0.00004 -0.00015 -0.00003 0.20892 21 3S 0.00963 -1.32104 -0.04282 0.13393 0.00037 22 3PX 0.44504 1.45827 -0.33180 0.38768 0.00023 23 3PY -0.60576 0.59112 0.08739 0.32535 0.00004 24 3PZ -0.00138 -0.00005 0.00018 0.00000 -0.40163 25 4XX 0.09010 -0.07726 0.07120 -0.03413 0.00014 26 4YY -0.06659 0.00431 -0.05795 0.01487 0.00000 27 4ZZ -0.01857 0.06778 0.00330 -0.00542 -0.00001 28 4XY -0.03766 -0.06606 -0.04517 0.03679 0.00007 29 4XZ 0.00101 0.00001 0.00002 0.00002 -0.01596 30 4YZ -0.00086 0.00001 0.00003 -0.00001 -0.00466 31 3 C 1S -0.02630 0.00402 -0.02910 -0.01040 -0.00002 32 2S 0.23118 -0.03663 -0.01823 -0.04555 0.00013 33 2PX -0.57168 0.09664 -0.00338 0.25091 -0.00001 34 2PY 0.09965 0.14096 0.47943 0.41916 0.00020 35 2PZ -0.02584 0.00000 0.00015 0.00006 -0.03990 36 3S -0.47172 -0.41504 0.71478 -0.05748 -0.00011 37 3PX 1.08367 -0.16183 -0.11383 -0.76449 0.00001 38 3PY -0.15832 -0.37731 -1.36483 -1.05721 -0.00068 39 3PZ 0.05016 0.00001 -0.00025 -0.00010 -0.14200 40 4XX -0.05765 -0.03888 -0.01107 -0.08483 -0.00007 41 4YY 0.05992 0.01583 -0.05273 0.03236 0.00000 42 4ZZ -0.01596 0.00661 0.03911 0.03094 0.00005 43 4XY 0.01650 0.03245 -0.04157 -0.05541 -0.00001 44 4XZ -0.00298 0.00000 -0.00002 0.00000 0.07393 45 4YZ -0.00271 0.00000 -0.00001 0.00000 0.02416 46 4 N 1S 0.01205 -0.02079 0.00438 0.00645 0.00004 47 2S -0.08638 0.41547 0.08013 -0.19839 0.00023 48 2PX 0.41181 -0.39323 -0.19190 0.43972 0.00002 49 2PY -0.30509 -0.55005 0.16876 -0.32282 0.00041 50 2PZ -0.00176 -0.00005 0.00031 -0.00011 -0.79016 51 3S -0.27827 0.88761 -0.61191 1.52136 -0.00094 52 3PX 0.21213 1.05787 0.54759 -1.46668 -0.00003 53 3PY 0.05492 1.33034 -0.47242 1.08082 -0.00104 54 3PZ 0.00307 -0.00002 -0.00040 0.00014 1.11247 55 4XX -0.02326 0.19132 -0.03705 0.14350 0.00002 56 4YY 0.03309 0.08835 0.02241 -0.04253 0.00010 57 4ZZ -0.01778 0.05566 0.01273 -0.04163 -0.00001 58 4XY -0.00623 0.08778 0.01249 -0.07874 0.00007 59 4XZ 0.00047 -0.00001 -0.00003 -0.00001 0.03090 60 4YZ -0.00105 -0.00001 0.00001 0.00000 -0.03028 61 5 H 1S -0.06959 0.03501 0.37793 0.06116 0.00041 62 2S 0.02275 -0.12740 0.87998 0.28313 0.00018 63 6 H 1S 0.08088 0.01184 0.11726 -0.08201 -0.24042 64 2S 0.02379 0.13377 -0.14242 -0.14318 0.19106 65 7 H 1S 0.11493 0.01179 0.11691 -0.08192 0.24060 66 2S 0.04718 0.13362 -0.14197 -0.14300 -0.19060 67 8 H 1S 0.10400 0.17394 -0.43219 0.05512 -0.00011 68 2S -0.12191 -0.18405 -0.75995 -0.54137 -0.00043 69 9 H 1S -0.16380 0.01233 -0.07506 -0.02801 0.30916 70 2S -0.07423 0.14203 0.03655 0.38748 -0.18199 71 10 H 1S -0.14065 0.01230 -0.07488 -0.02807 -0.30930 72 2S -0.06302 0.14206 0.03634 0.38761 0.18224 73 11 O 1S -0.03977 0.01041 -0.00565 0.00562 -0.00001 74 2S 0.05264 0.25956 0.08058 -0.07662 0.00022 75 2PX 0.10048 -0.08258 -0.10607 0.38178 -0.00003 76 2PY -0.18276 0.00997 -0.02318 0.01441 0.00017 77 2PZ 0.00778 -0.00003 0.00016 0.00000 -0.19767 78 3S 0.40419 -0.46273 0.42548 -1.26086 0.00019 79 3PX 0.36579 -0.22898 0.29412 -0.86756 0.00038 80 3PY -0.18527 -0.08807 -0.05264 0.31784 -0.00004 81 3PZ -0.00533 0.00003 -0.00007 -0.00001 -0.03096 82 4XX -0.04408 0.05963 0.08852 -0.21036 0.00012 83 4YY -0.00346 0.12621 0.01695 -0.04262 0.00007 84 4ZZ -0.00176 0.07202 -0.00908 0.03554 0.00002 85 4XY 0.04084 -0.08411 -0.05103 0.10365 -0.00003 86 4XZ -0.00096 0.00000 0.00002 0.00000 -0.06205 87 4YZ -0.00083 0.00001 -0.00002 0.00000 0.02017 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.77567 0.78701 0.81064 0.85620 0.86370 1 1 C 1S -0.02677 0.00004 -0.04932 0.00645 -0.02436 2 2S -0.22910 0.00016 -0.12634 0.34643 0.37346 3 2PX -0.28218 -0.00020 0.35507 0.19363 -0.25159 4 2PY -0.13096 -0.00009 0.03077 0.16009 0.12777 5 2PZ 0.00013 -0.57380 -0.00026 -0.00007 -0.01154 6 3S 0.93998 -0.00027 0.18596 -0.34365 -0.77087 7 3PX 0.80485 0.00029 -0.66354 -0.71210 0.01503 8 3PY 0.40345 0.00002 0.35304 -0.56521 -0.14156 9 3PZ -0.00039 1.43107 0.00082 -0.00008 0.01944 10 4XX -0.03241 -0.00003 0.05542 0.02750 -0.12671 11 4YY 0.02973 0.00007 -0.05025 0.09108 0.04423 12 4ZZ -0.03812 0.00003 -0.08063 -0.02849 0.11600 13 4XY 0.09047 0.00006 -0.06123 -0.09103 0.00716 14 4XZ 0.00001 0.00860 0.00010 0.00012 0.00219 15 4YZ 0.00002 0.06378 0.00000 0.00000 0.00248 16 2 N 1S 0.00169 0.00001 -0.00342 0.00246 0.00471 17 2S -0.35162 0.00045 -0.53881 0.03645 -0.03034 18 2PX 0.34340 0.00023 -0.31482 -0.32796 -0.19316 19 2PY 0.09821 0.00021 -0.18711 0.29915 -0.00850 20 2PZ 0.00020 0.58201 0.00039 -0.00023 -0.00032 21 3S -0.22258 -0.00112 0.75356 -0.27816 0.03962 22 3PX -0.60051 -0.00030 0.86557 1.06237 0.44250 23 3PY -0.23410 -0.00022 0.54630 -0.76251 0.21300 24 3PZ -0.00032 -1.13893 -0.00080 0.00050 0.00093 25 4XX -0.15234 0.00006 -0.10905 -0.07879 0.00143 26 4YY -0.05146 0.00011 -0.13635 0.06075 -0.00252 27 4ZZ 0.00119 0.00005 -0.03666 0.01439 -0.01423 28 4XY -0.10784 -0.00004 0.00585 0.00537 -0.00966 29 4XZ 0.00004 -0.06065 -0.00007 0.00000 0.00115 30 4YZ 0.00001 -0.03819 0.00002 -0.00002 -0.00212 31 3 C 1S -0.01127 0.00003 -0.05946 -0.02751 -0.02528 32 2S -0.27054 -0.00004 -0.03841 0.03662 0.19568 33 2PX -0.07842 0.00003 0.10112 -0.21739 0.21896 34 2PY -0.09882 -0.00006 0.13035 -0.39960 0.13509 35 2PZ 0.00023 -0.59664 -0.00056 0.00013 0.01059 36 3S 0.91993 0.00012 0.13016 -0.59703 -0.42672 37 3PX 0.30929 -0.00038 0.21880 0.75455 -0.07107 38 3PY 0.39943 0.00027 -0.60436 0.53940 -0.30189 39 3PZ -0.00055 1.48069 0.00139 -0.00035 -0.01903 40 4XX 0.06757 0.00003 -0.03663 -0.00690 0.00193 41 4YY -0.06100 -0.00002 0.01318 -0.13579 0.11298 42 4ZZ -0.03618 0.00003 -0.04410 0.09613 -0.10979 43 4XY 0.00397 0.00000 -0.00075 0.04811 0.03315 44 4XZ 0.00003 0.06632 0.00008 -0.00006 -0.00299 45 4YZ 0.00003 -0.01840 -0.00002 -0.00003 -0.00089 46 4 N 1S -0.03219 0.00001 -0.01183 0.00402 0.02151 47 2S -0.35328 0.00017 -0.43877 -0.02195 0.07773 48 2PX -0.24301 -0.00005 -0.09597 -0.07347 -0.17525 49 2PY -0.34766 -0.00009 0.01946 0.04962 0.29159 50 2PZ -0.00069 0.31070 0.00042 0.00009 0.00036 51 3S 0.65869 0.00008 1.05186 1.05201 0.15993 52 3PX 0.47083 0.00003 0.38944 -0.25656 0.51372 53 3PY 0.79251 0.00033 0.16687 0.62092 -0.40368 54 3PZ 0.00101 -0.20747 -0.00051 -0.00032 -0.00171 55 4XX -0.07645 0.00014 -0.13703 0.10309 0.09245 56 4YY -0.12251 0.00003 -0.07782 0.00824 0.03773 57 4ZZ 0.00417 0.00000 -0.04688 -0.03462 -0.04584 58 4XY -0.08109 -0.00006 0.05777 -0.07545 -0.03279 59 4XZ 0.00002 0.03124 0.00003 0.00000 0.00012 60 4YZ -0.00003 0.03365 0.00004 0.00002 0.00029 61 5 H 1S -0.35713 -0.00018 0.15197 0.15052 -0.62683 62 2S 0.38948 0.00081 -0.76743 -0.43560 0.80074 63 6 H 1S -0.10384 -0.21526 -0.46188 -0.21863 0.02918 64 2S -0.50423 0.87833 0.33869 0.64465 0.04944 65 7 H 1S -0.10374 0.21598 -0.46160 -0.21812 0.05052 66 2S -0.50344 -0.87914 0.33731 0.64375 0.00356 67 8 H 1S -0.24021 0.00000 -0.15962 -0.56248 0.23863 68 2S 0.28359 0.00029 -0.45627 1.10239 -0.60322 69 9 H 1S -0.07103 0.23637 -0.42684 0.16216 -0.44422 70 2S -0.35050 -0.93074 0.19474 -0.51006 0.53490 71 10 H 1S -0.07125 -0.23584 -0.42733 0.16253 -0.42466 72 2S -0.35090 0.93044 0.19661 -0.51103 0.49122 73 11 O 1S 0.00709 0.00001 -0.00294 0.01093 0.00617 74 2S -0.25722 -0.00032 0.13412 -0.16352 -0.13564 75 2PX -0.00794 0.00020 -0.14985 0.44168 0.29847 76 2PY -0.23688 -0.00033 0.15285 0.03743 -0.13274 77 2PZ -0.00015 0.07153 -0.00003 -0.00014 -0.00310 78 3S 0.19573 0.00031 -0.19423 -0.34621 0.45105 79 3PX -0.24699 -0.00044 0.21564 -0.91509 -0.37343 80 3PY 0.02907 0.00034 -0.20178 0.18685 0.17076 81 3PZ -0.00003 -0.01748 0.00013 0.00021 0.00354 82 4XX -0.10346 -0.00016 0.06858 -0.11564 -0.02792 83 4YY -0.08605 -0.00009 0.03989 -0.07978 -0.04418 84 4ZZ -0.03849 -0.00011 0.06066 -0.04033 -0.08040 85 4XY 0.00638 0.00001 -0.00397 0.00028 -0.02892 86 4XZ -0.00006 0.01463 0.00003 0.00002 0.00019 87 4YZ 0.00001 -0.00555 0.00001 0.00002 0.00031 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86457 0.90296 0.92429 0.94137 0.96766 1 1 C 1S -0.00050 0.00000 0.02510 -0.02993 -0.03231 2 2S 0.00816 -0.00019 -0.63779 0.76534 -0.38327 3 2PX -0.00534 -0.00004 0.06534 0.07628 -0.42030 4 2PY 0.00285 -0.00011 -0.29427 0.38047 0.11999 5 2PZ 0.55811 -0.24332 0.00017 -0.00013 -0.00027 6 3S -0.01683 0.00055 1.63562 -1.97982 0.33862 7 3PX 0.00056 0.00041 -0.34216 0.15796 0.28217 8 3PY -0.00327 0.00005 0.16038 -0.42811 0.14334 9 3PZ -0.94729 -0.28964 -0.00021 0.00017 0.00067 10 4XX -0.00247 -0.00019 -0.02502 0.07549 -0.13943 11 4YY 0.00095 0.00000 -0.03151 0.06265 -0.08401 12 4ZZ 0.00229 0.00017 0.00417 -0.06146 0.12813 13 4XY 0.00015 0.00003 -0.04665 0.00134 -0.04382 14 4XZ -0.11531 0.14095 -0.00005 0.00015 -0.00021 15 4YZ -0.12077 0.03167 -0.00003 -0.00001 0.00003 16 2 N 1S 0.00010 -0.00001 -0.01437 0.00271 -0.00933 17 2S -0.00054 -0.00017 -0.09643 0.05000 -0.35079 18 2PX -0.00395 0.00015 -0.17326 0.14837 -0.26816 19 2PY -0.00012 -0.00003 0.19299 -0.11307 -0.23312 20 2PZ 0.00884 -0.70248 0.00000 -0.00002 0.00009 21 3S 0.00077 0.00033 -0.34759 -0.01198 0.55438 22 3PX 0.00903 -0.00051 0.69793 -0.61799 0.80192 23 3PY 0.00424 -0.00019 -0.39115 0.46528 0.67277 24 3PZ -0.03221 1.36681 0.00002 0.00006 -0.00030 25 4XX 0.00002 -0.00006 -0.09665 0.03086 -0.08192 26 4YY 0.00001 -0.00005 -0.04009 0.02046 -0.12389 27 4ZZ -0.00031 0.00001 0.03643 -0.01324 0.00774 28 4XY -0.00021 -0.00002 0.01847 0.00361 0.04516 29 4XZ -0.05558 -0.03361 -0.00002 0.00001 -0.00003 30 4YZ 0.10310 -0.01315 0.00004 -0.00001 0.00000 31 3 C 1S -0.00051 0.00001 0.00474 0.03224 -0.01574 32 2S 0.00402 -0.00007 -0.91673 -0.75735 -0.79931 33 2PX 0.00436 0.00001 -0.16676 -0.29567 -0.21724 34 2PY 0.00257 0.00003 0.24747 0.37027 -0.22776 35 2PZ -0.51045 -0.29137 -0.00010 0.00012 -0.00003 36 3S -0.00887 0.00020 1.67606 2.25725 1.49306 37 3PX -0.00128 0.00006 0.64943 0.22390 0.36934 38 3PY -0.00571 0.00005 -0.36927 -0.57951 -0.27615 39 3PZ 0.91168 -0.15839 0.00024 -0.00035 0.00025 40 4XX 0.00004 0.00000 -0.06580 -0.02346 -0.15226 41 4YY 0.00225 -0.00002 0.02849 -0.00812 -0.08782 42 4ZZ -0.00218 0.00003 -0.09646 -0.03782 0.11009 43 4XY 0.00068 -0.00001 0.11260 0.02622 -0.04520 44 4XZ 0.14623 0.09588 0.00003 -0.00001 -0.00003 45 4YZ 0.04542 0.10687 0.00003 -0.00001 -0.00005 46 4 N 1S 0.00044 -0.00001 -0.01218 0.00929 0.00490 47 2S 0.00169 -0.00005 -0.40646 0.02709 0.08244 48 2PX -0.00356 -0.00004 -0.19754 -0.06105 0.13103 49 2PY 0.00598 -0.00009 0.11963 0.07341 0.11005 50 2PZ -0.01773 0.11008 0.00007 -0.00002 0.00003 51 3S 0.00332 -0.00042 1.18781 -0.47863 0.38844 52 3PX 0.01034 -0.00004 0.44117 0.34691 -0.10740 53 3PY -0.00816 -0.00002 0.29889 -0.52651 -0.00789 54 3PZ 0.08069 -0.53612 -0.00021 0.00004 -0.00003 55 4XX 0.00195 -0.00006 -0.07398 0.01140 0.04796 56 4YY 0.00079 -0.00002 -0.09040 -0.00022 0.04256 57 4ZZ -0.00094 0.00003 -0.04323 -0.00969 -0.00947 58 4XY -0.00071 -0.00002 -0.03058 -0.00225 0.06767 59 4XZ -0.00676 0.01432 0.00002 0.00000 -0.00001 60 4YZ -0.01449 0.04744 0.00001 0.00000 0.00000 61 5 H 1S -0.01287 -0.00020 0.30708 -0.11033 -0.61670 62 2S 0.01646 0.00034 -0.72166 0.46213 0.70953 63 6 H 1S 0.52635 -0.38550 0.27314 -0.47470 0.06527 64 2S -1.12390 0.31918 -0.41706 0.87043 -0.40145 65 7 H 1S -0.52512 0.38576 0.27288 -0.47432 0.06509 66 2S 1.12598 -0.31992 -0.41675 0.86983 -0.40188 67 8 H 1S 0.00475 0.00000 0.51848 0.46538 -0.33192 68 2S -0.01174 0.00002 -1.12152 -1.18097 -0.09433 69 9 H 1S 0.46836 0.39188 0.08274 0.33503 0.23870 70 2S -1.04809 -0.40078 -0.52125 -0.65383 -0.71029 71 10 H 1S -0.48579 -0.39179 0.08260 0.33516 0.23882 72 2S 1.06855 0.40057 -0.52084 -0.65443 -0.71015 73 11 O 1S 0.00013 0.00001 -0.00078 -0.00405 0.01135 74 2S -0.00277 0.00004 -0.12545 -0.08380 0.28494 75 2PX 0.00629 -0.00008 0.23752 -0.04902 -0.08842 76 2PY -0.00266 0.00003 0.18999 -0.17243 0.10812 77 2PZ 0.15453 0.13475 -0.00018 0.00003 -0.00001 78 3S 0.00907 -0.00005 0.11826 0.53463 -0.64661 79 3PX -0.00797 0.00010 -0.41252 0.21789 0.08271 80 3PY 0.00353 -0.00014 -0.18243 0.11283 -0.08763 81 3PZ -0.17492 -0.03964 0.00024 -0.00004 0.00004 82 4XX -0.00059 0.00004 -0.03860 -0.00447 0.09100 83 4YY -0.00093 0.00003 -0.07527 -0.01901 0.12455 84 4ZZ -0.00164 0.00003 -0.02587 -0.04616 0.08541 85 4XY -0.00060 0.00001 -0.01049 -0.00813 0.00167 86 4XZ -0.00920 0.02909 0.00000 0.00000 0.00000 87 4YZ -0.01536 0.03345 0.00002 0.00000 -0.00001 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99436 1.03555 1.13535 1.17633 1.29031 1 1 C 1S -0.00002 -0.01878 0.03592 0.01869 -0.00796 2 2S -0.00039 -0.82468 0.58489 0.37825 -0.18732 3 2PX -0.00017 0.13921 -0.18377 -0.15936 -0.05082 4 2PY 0.00006 -0.06532 -0.15538 0.19529 0.04323 5 2PZ 0.16249 0.00023 0.00018 -0.00014 -0.00032 6 3S 0.00072 1.20942 -1.02337 -2.45624 0.19236 7 3PX 0.00069 -0.49683 -0.34352 0.13077 0.55122 8 3PY 0.00005 0.87870 0.09144 0.33044 0.09799 9 3PZ -0.54028 -0.00084 -0.00060 0.00027 0.00097 10 4XX -0.00002 0.06975 0.00129 0.04689 0.00277 11 4YY -0.00006 -0.14062 0.08060 -0.08639 -0.08132 12 4ZZ 0.00000 -0.07680 0.03498 0.06187 0.05960 13 4XY 0.00006 0.00593 -0.06586 0.01371 0.03333 14 4XZ 0.03462 0.00008 -0.00009 -0.00002 0.00030 15 4YZ -0.03258 0.00001 0.00004 0.00002 -0.00027 16 2 N 1S 0.00001 0.00570 0.00244 0.01160 -0.06874 17 2S 0.00012 0.07309 0.13991 0.38259 -0.94038 18 2PX 0.00011 -0.03954 -0.34719 -0.06195 0.09857 19 2PY -0.00016 -0.41706 0.10335 -0.46032 0.04849 20 2PZ -0.05547 -0.00008 -0.00009 0.00003 0.00018 21 3S -0.00004 -0.34588 -0.41395 -2.11140 3.72052 22 3PX -0.00069 -0.01073 2.13531 1.44445 -0.19439 23 3PY 0.00039 1.69353 -0.09077 2.84817 -0.94369 24 3PZ 0.28802 0.00012 0.00027 -0.00024 -0.00044 25 4XX 0.00010 0.10626 -0.07142 0.10799 -0.25592 26 4YY -0.00001 -0.06780 0.06555 -0.02777 -0.25849 27 4ZZ -0.00002 -0.01828 0.03627 0.03221 0.09281 28 4XY -0.00001 -0.00601 0.00911 -0.13638 -0.01611 29 4XZ -0.01575 -0.00001 -0.00003 0.00001 0.00037 30 4YZ 0.03619 -0.00002 -0.00006 0.00002 0.00045 31 3 C 1S 0.00001 -0.00750 0.01436 0.05103 0.07146 32 2S 0.00021 -0.09423 0.21795 0.67522 1.10061 33 2PX 0.00000 -0.15205 0.03880 -0.23700 -0.02518 34 2PY 0.00006 -0.09840 -0.15098 -0.12442 0.06158 35 2PZ -0.19982 0.00007 0.00001 0.00007 -0.00006 36 3S 0.00000 0.89853 -1.68417 -1.11504 -3.56393 37 3PX -0.00043 -0.32992 0.43570 -0.18084 0.65093 38 3PY -0.00022 -0.15246 -0.13538 -0.41056 -0.16355 39 3PZ 0.39013 -0.00031 -0.00009 -0.00021 0.00038 40 4XX 0.00000 -0.03494 -0.04456 0.05350 -0.02473 41 4YY 0.00002 0.02080 0.02423 0.07150 0.02822 42 4ZZ 0.00002 0.01130 0.03091 0.00694 0.12123 43 4XY -0.00007 -0.10414 0.06729 -0.09746 0.02963 44 4XZ 0.01938 -0.00001 -0.00002 0.00001 -0.00002 45 4YZ 0.01258 -0.00002 0.00001 -0.00005 0.00015 46 4 N 1S 0.00003 0.02861 -0.04262 -0.04007 0.01209 47 2S 0.00029 0.06735 -0.83630 -0.81796 0.00595 48 2PX 0.00005 -0.02739 -0.01166 -0.22841 0.03131 49 2PY 0.00005 0.05119 0.06007 -0.10454 0.07245 50 2PZ 0.21874 -0.00007 0.00000 0.00002 -0.00002 51 3S -0.00081 0.49068 3.44816 3.39199 0.18304 52 3PX -0.00016 0.51401 -0.26497 2.57207 -1.53733 53 3PY -0.00058 -0.43095 1.02747 0.97272 -0.11011 54 3PZ -0.74120 0.00022 -0.00018 -0.00022 0.00043 55 4XX 0.00012 0.13787 -0.06816 -0.23036 0.01456 56 4YY 0.00010 0.11773 -0.31873 -0.01873 -0.04844 57 4ZZ -0.00002 -0.10516 0.01727 -0.08117 0.06801 58 4XY -0.00001 -0.00406 0.06414 0.02261 -0.12884 59 4XZ 0.04644 -0.00001 0.00004 -0.00002 -0.00041 60 4YZ 0.00342 0.00000 0.00005 -0.00001 -0.00022 61 5 H 1S -0.00005 0.33368 0.04785 -0.04129 0.07978 62 2S 0.00006 -1.42730 -0.10610 0.76486 0.31105 63 6 H 1S 0.00911 0.00926 0.17223 0.11323 -0.08187 64 2S -0.29915 -0.33945 0.23121 0.21137 -0.19538 65 7 H 1S -0.00919 0.00930 0.17218 0.11329 -0.08174 66 2S 0.29855 -0.33890 0.23178 0.21110 -0.19643 67 8 H 1S -0.00005 -0.12949 0.08687 0.03618 0.33127 68 2S -0.00011 -0.24429 0.23942 -0.08371 0.59880 69 9 H 1S 0.07116 0.00361 0.10107 0.21847 0.27920 70 2S -0.31732 -0.00720 0.10269 0.26842 0.37362 71 10 H 1S -0.07109 0.00358 0.10104 0.21849 0.27925 72 2S 0.31769 -0.00745 0.10254 0.26815 0.37399 73 11 O 1S 0.00000 -0.01333 0.01730 -0.01545 0.04986 74 2S -0.00007 -0.26238 0.20804 -0.08326 0.93071 75 2PX -0.00002 0.12218 -0.27522 0.15943 0.23596 76 2PY -0.00039 -0.58674 -0.43438 0.26379 -0.12224 77 2PZ -0.87977 0.00046 0.00000 -0.00012 -0.00002 78 3S 0.00036 0.78602 -1.49710 0.63346 -2.72007 79 3PX 0.00011 -0.12340 -0.07382 -0.18406 -0.97960 80 3PY 0.00055 0.83749 0.90645 -0.89240 0.63970 81 3PZ 1.26021 -0.00067 0.00005 0.00020 -0.00019 82 4XX -0.00002 -0.07703 -0.10906 0.03419 0.32789 83 4YY -0.00002 -0.11190 0.06581 -0.14798 0.23838 84 4ZZ -0.00007 -0.13473 0.23655 0.03375 0.18118 85 4XY 0.00000 0.02388 -0.09604 0.05088 -0.04861 86 4XZ -0.03366 0.00002 0.00002 -0.00001 0.00008 87 4YZ 0.02387 0.00002 0.00004 -0.00002 -0.00021 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.32552 1.33846 1.39312 1.53375 1.55162 1 1 C 1S 0.00003 -0.10859 0.00009 0.03275 -0.00001 2 2S 0.00051 -1.56476 0.00124 0.43735 -0.00015 3 2PX 0.00014 -0.20057 0.00012 -0.18314 0.00000 4 2PY -0.00009 0.00805 -0.00007 0.07111 0.00000 5 2PZ -0.12931 -0.00016 -0.10550 0.00007 0.09612 6 3S -0.00132 5.29975 -0.00404 -2.05997 0.00065 7 3PX -0.00108 0.31254 -0.00024 0.27938 0.00006 8 3PY 0.00025 -1.09055 0.00090 0.75274 -0.00023 9 3PZ 0.19122 0.00027 -0.13544 -0.00014 -0.16735 10 4XX -0.00015 -0.10372 -0.00023 0.01513 0.00017 11 4YY 0.00004 0.04302 -0.00008 -0.08354 0.00006 12 4ZZ 0.00018 -0.09639 0.00042 0.06820 -0.00024 13 4XY -0.00004 -0.10586 0.00008 -0.14880 0.00002 14 4XZ 0.19713 0.00021 0.21445 -0.00004 -0.14631 15 4YZ -0.19811 -0.00035 -0.36567 0.00012 0.24013 16 2 N 1S 0.00006 0.03975 -0.00002 -0.07556 0.00001 17 2S 0.00084 0.53841 -0.00021 -1.09720 0.00017 18 2PX -0.00014 -0.14320 0.00007 -0.14407 0.00002 19 2PY -0.00010 0.17532 -0.00014 -0.04287 0.00003 20 2PZ 0.07608 0.00003 0.01641 0.00002 0.01660 21 3S -0.00332 -2.15196 0.00098 4.55353 -0.00070 22 3PX 0.00036 1.23092 -0.00088 0.26888 -0.00004 23 3PY 0.00144 -1.62674 0.00143 0.33197 -0.00024 24 3PZ -0.12201 0.00002 -0.02581 -0.00003 0.01487 25 4XX 0.00022 0.12215 -0.00005 -0.15457 0.00005 26 4YY 0.00027 0.14620 0.00003 -0.21409 0.00001 27 4ZZ -0.00014 -0.04064 -0.00006 0.01643 0.00000 28 4XY 0.00009 0.00857 -0.00002 0.06895 -0.00001 29 4XZ 0.45193 -0.00012 -0.31896 0.00000 0.01110 30 4YZ 0.30352 0.00035 0.44392 -0.00006 -0.10963 31 3 C 1S -0.00009 0.06604 -0.00006 0.05914 0.00000 32 2S -0.00132 0.95581 -0.00094 0.71131 -0.00005 33 2PX 0.00000 0.08130 -0.00004 0.02933 0.00001 34 2PY -0.00017 0.23721 -0.00020 -0.05178 0.00003 35 2PZ -0.08818 0.00008 0.11802 -0.00003 -0.08310 36 3S 0.00405 -3.02826 0.00292 -2.72422 0.00022 37 3PX -0.00066 0.21537 -0.00032 0.78076 -0.00009 38 3PY 0.00033 -0.83855 0.00070 -0.31875 -0.00002 39 3PZ 0.10843 0.00009 0.13733 0.00010 0.13011 40 4XX -0.00003 0.11826 -0.00006 0.02477 -0.00001 41 4YY -0.00001 0.00081 0.00004 -0.00588 -0.00001 42 4ZZ -0.00010 -0.01852 -0.00005 0.02851 0.00001 43 4XY -0.00008 0.09195 0.00003 0.14548 -0.00005 44 4XZ -0.08176 0.00017 0.25447 -0.00005 -0.10928 45 4YZ 0.26134 -0.00022 -0.41241 0.00010 0.12438 46 4 N 1S -0.00001 -0.01527 0.00001 0.03038 0.00000 47 2S -0.00005 -0.09239 0.00011 0.50430 -0.00005 48 2PX -0.00002 -0.07741 0.00006 -0.09063 -0.00001 49 2PY -0.00007 0.12336 -0.00013 -0.02796 0.00000 50 2PZ 0.03682 -0.00006 -0.06277 -0.00003 -0.16932 51 3S 0.00013 0.32959 -0.00069 -3.90319 0.00044 52 3PX 0.00156 0.41312 0.00014 1.46185 -0.00021 53 3PY 0.00016 0.21095 -0.00024 -1.42120 0.00017 54 3PZ 0.14526 0.00014 0.06294 0.00002 0.01731 55 4XX -0.00003 0.01169 -0.00003 -0.05324 -0.00002 56 4YY -0.00001 -0.07645 0.00010 0.18683 0.00003 57 4ZZ 0.00002 -0.02835 0.00001 0.00121 -0.00004 58 4XY 0.00010 0.04647 0.00002 0.09360 -0.00001 59 4XZ -0.38590 -0.00016 -0.14561 -0.00002 -0.36266 60 4YZ -0.29088 0.00005 0.19541 0.00006 0.50648 61 5 H 1S -0.00002 -0.40081 0.00029 0.19495 -0.00006 62 2S -0.00056 -0.47799 0.00026 0.18641 -0.00003 63 6 H 1S -0.06567 -0.41749 -0.13585 0.14147 0.04679 64 2S 0.17647 -0.65869 -0.00072 0.09290 -0.12673 65 7 H 1S 0.06616 -0.41732 0.13666 0.14131 -0.04694 66 2S -0.17567 -0.65884 0.00163 0.09318 0.12665 67 8 H 1S -0.00041 0.18481 -0.00020 0.22751 -0.00001 68 2S -0.00055 -0.07428 -0.00004 0.19283 -0.00005 69 9 H 1S 0.04711 0.27729 -0.14623 0.18327 0.04728 70 2S -0.11205 0.51673 0.01235 0.23760 -0.10309 71 10 H 1S -0.04774 0.27742 0.14566 0.18323 -0.04730 72 2S 0.11108 0.51682 -0.01321 0.23768 0.10307 73 11 O 1S -0.00005 -0.01393 -0.00001 -0.07503 0.00001 74 2S -0.00095 -0.29365 -0.00022 -1.28272 0.00018 75 2PX -0.00026 -0.09162 -0.00006 -0.19527 0.00002 76 2PY 0.00002 0.07655 -0.00010 0.01060 0.00001 77 2PZ -0.04311 0.00010 -0.01823 -0.00002 -0.14078 78 3S 0.00266 0.71791 0.00069 4.61644 -0.00060 79 3PX 0.00097 0.28911 0.00028 1.72973 -0.00023 80 3PY -0.00048 -0.15128 0.00000 -0.66981 0.00006 81 3PZ -0.08586 -0.00027 -0.07956 -0.00003 -0.02881 82 4XX -0.00035 -0.14363 -0.00005 -0.35434 0.00010 83 4YY -0.00026 -0.05545 -0.00006 -0.22223 0.00003 84 4ZZ -0.00012 -0.03045 -0.00004 -0.33111 -0.00002 85 4XY 0.00003 -0.04416 0.00005 0.09575 0.00001 86 4XZ 0.04751 0.00012 0.13739 0.00004 0.51593 87 4YZ -0.20254 -0.00001 -0.01884 -0.00003 -0.08071 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.71785 1.78699 1.81466 1.91090 1.92135 1 1 C 1S -0.00070 0.00000 0.00432 0.04860 0.01900 2 2S -0.08031 0.00019 0.13439 -0.11152 -0.04819 3 2PX 0.11276 -0.00005 -0.04669 -0.05986 0.05667 4 2PY 0.06476 -0.00004 -0.05604 0.47550 0.23374 5 2PZ 0.00000 0.00678 0.00003 -0.00007 -0.00002 6 3S -0.32248 -0.00021 -0.19128 -2.19703 -1.57586 7 3PX -0.29501 0.00002 0.09147 -0.24733 0.65861 8 3PY 0.17016 -0.00011 0.05671 0.49546 0.57413 9 3PZ 0.00011 0.27440 -0.00018 -0.00011 0.00039 10 4XX 0.15773 -0.00025 0.01164 -0.03293 -0.26926 11 4YY -0.00656 -0.00009 0.02006 0.33506 -0.11046 12 4ZZ -0.12824 0.00032 -0.04550 -0.34338 0.40995 13 4XY 0.49531 0.00003 -0.26149 0.19796 -0.32329 14 4XZ 0.00035 0.23969 0.00005 0.00015 -0.00028 15 4YZ -0.00004 -0.24138 -0.00014 0.00010 -0.00008 16 2 N 1S -0.00101 0.00000 0.00729 -0.01125 0.01701 17 2S -0.15570 0.00020 -0.00617 -0.60550 0.42718 18 2PX 0.03627 -0.00014 0.22549 -0.08465 0.43698 19 2PY -0.01741 0.00001 0.07821 -0.42707 -0.34439 20 2PZ 0.00002 0.10825 0.00001 0.00002 0.00008 21 3S 0.33019 -0.00015 -0.73527 1.00002 -1.11040 22 3PX -0.10659 0.00040 -0.31907 1.00107 -2.37070 23 3PY 0.61162 -0.00031 0.15247 2.41464 2.38445 24 3PZ -0.00018 -0.62890 -0.00013 -0.00001 -0.00064 25 4XX 0.02197 -0.00004 0.08420 -0.22771 -0.24357 26 4YY -0.11706 0.00001 0.00799 0.41241 0.05462 27 4ZZ 0.06060 0.00011 -0.15976 -0.34006 0.29851 28 4XY -0.01090 -0.00009 0.22133 -0.13764 0.22352 29 4XZ 0.00008 0.20297 0.00009 0.00018 -0.00015 30 4YZ -0.00001 0.11322 0.00008 -0.00001 -0.00007 31 3 C 1S 0.01277 0.00000 -0.00431 0.00573 -0.05038 32 2S 0.16042 -0.00017 0.16814 0.00626 0.00278 33 2PX -0.11806 0.00009 -0.14129 0.00818 -0.45725 34 2PY -0.09030 -0.00002 0.01314 -0.07190 0.24197 35 2PZ 0.00001 -0.02163 -0.00001 0.00000 -0.00003 36 3S -0.15678 0.00000 0.16420 -0.12492 3.00305 37 3PX 0.18685 -0.00001 -0.05554 -0.33364 -0.88392 38 3PY 0.15262 -0.00001 0.08863 -0.62323 0.00343 39 3PZ -0.00006 0.30570 -0.00001 -0.00018 0.00019 40 4XX -0.27558 0.00007 -0.15124 0.38011 0.08666 41 4YY 0.20522 -0.00011 0.16995 -0.02246 0.01620 42 4ZZ 0.08816 0.00003 -0.01754 -0.36535 -0.05179 43 4XY -0.28307 0.00004 -0.09060 0.34014 0.33882 44 4XZ -0.00002 -0.11423 -0.00004 0.00013 -0.00013 45 4YZ -0.00007 0.25847 0.00003 -0.00012 0.00035 46 4 N 1S 0.00125 0.00001 -0.01687 -0.02928 0.01712 47 2S 0.21556 0.00013 -0.52094 -0.08815 0.22531 48 2PX -0.04562 0.00009 -0.18984 0.11056 0.04221 49 2PY 0.20494 0.00000 -0.11168 0.07618 0.01592 50 2PZ -0.00003 -0.00550 0.00002 0.00002 -0.00003 51 3S -1.25800 0.00001 1.27468 1.72652 -0.99773 52 3PX 1.32568 -0.00036 0.30307 0.32988 0.87645 53 3PY -0.69187 0.00009 0.57619 0.38743 -0.72008 54 3PZ 0.00009 0.34267 0.00008 -0.00009 0.00013 55 4XX 0.23883 -0.00016 0.14674 0.19058 0.06650 56 4YY -0.45605 0.00027 -0.18119 -0.20008 -0.30489 57 4ZZ 0.19184 0.00000 -0.12165 -0.08290 0.27830 58 4XY 0.07589 -0.00007 0.16943 -0.03063 0.12045 59 4XZ 0.00009 0.23505 0.00006 -0.00006 0.00011 60 4YZ 0.00010 0.13708 0.00002 -0.00009 0.00021 61 5 H 1S 0.03634 -0.00008 -0.03073 0.18357 0.26077 62 2S -0.16767 0.00034 0.00466 0.12221 0.35287 63 6 H 1S -0.02840 0.07603 0.07794 0.29061 -0.03152 64 2S 0.08114 0.05025 0.00253 0.14608 -0.02224 65 7 H 1S -0.02849 -0.07601 0.07796 0.29061 -0.03167 66 2S 0.08093 -0.05019 0.00280 0.14597 -0.02231 67 8 H 1S -0.00395 0.00004 -0.12034 -0.14738 -0.33576 68 2S 0.03654 0.00002 0.06173 -0.19269 -0.45963 69 9 H 1S 0.05859 -0.04285 0.02623 0.10753 -0.22917 70 2S -0.04083 -0.09640 0.00219 0.12351 -0.10193 71 10 H 1S 0.05858 0.04278 0.02621 0.10744 -0.22910 72 2S -0.04093 0.09635 0.00217 0.12340 -0.10175 73 11 O 1S -0.03576 0.00000 0.01480 0.00443 -0.00193 74 2S -0.46277 0.00005 0.17625 0.10218 -0.04911 75 2PX 0.02978 -0.00005 0.06926 -0.03487 0.13337 76 2PY 0.21210 -0.00007 0.04438 0.08393 0.03610 77 2PZ 0.00001 0.04689 0.00001 -0.00002 -0.00002 78 3S 2.11208 -0.00028 -0.69968 -0.50819 0.88199 79 3PX 0.62710 0.00001 -0.37359 -0.23916 0.18173 80 3PY -0.54988 0.00009 -0.01676 -0.00324 -0.29868 81 3PZ -0.00006 -0.10515 -0.00001 0.00005 0.00001 82 4XX -0.43432 0.00015 0.03850 0.03198 -0.15522 83 4YY 0.05944 -0.00026 0.71948 0.07503 -0.00876 84 4ZZ 0.00745 0.00014 -0.60680 -0.10680 0.20798 85 4XY -0.27357 0.00013 0.16754 -0.01605 -0.20679 86 4XZ 0.00012 0.28228 0.00008 0.00009 -0.00002 87 4YZ 0.00021 0.77512 0.00029 0.00022 -0.00009 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.97945 1.98249 2.02915 2.08512 2.11249 1 1 C 1S -0.00726 -0.00004 0.00000 0.00562 0.01833 2 2S -0.19515 -0.00066 0.00011 -0.06934 0.14377 3 2PX -0.00330 -0.00003 -0.00004 0.11355 0.01749 4 2PY 0.03717 0.00006 -0.00007 0.03224 0.04487 5 2PZ -0.00014 0.04974 0.05770 0.00004 -0.00009 6 3S 0.83035 0.00328 -0.00023 -0.04712 -0.45507 7 3PX 0.13921 0.00100 -0.00062 0.39006 0.50793 8 3PY -0.45712 -0.00174 0.00034 0.01741 -0.02431 9 3PZ 0.00204 -0.45230 0.57946 -0.00019 0.00027 10 4XX -0.25222 -0.00066 -0.00042 -0.64378 -0.18103 11 4YY 0.39422 0.00131 -0.00030 0.26789 0.10343 12 4ZZ -0.20080 -0.00085 0.00074 0.36616 0.05356 13 4XY 0.00810 -0.00022 0.00015 -0.19542 -0.35197 14 4XZ 0.00104 -0.18223 0.65277 -0.00086 -0.00024 15 4YZ -0.00170 0.40575 -0.22415 -0.00007 -0.00055 16 2 N 1S -0.00369 -0.00002 0.00001 0.04017 -0.01502 17 2S 0.18171 0.00097 0.00026 -0.09630 -0.71835 18 2PX 0.04872 0.00047 -0.00018 -0.14061 0.22899 19 2PY -0.19607 -0.00070 0.00011 -0.06341 0.11222 20 2PZ 0.00026 -0.05955 0.00618 -0.00001 -0.00004 21 3S 0.08942 0.00033 -0.00117 -0.49770 1.66398 22 3PX -0.40110 -0.00316 0.00134 -0.65693 -1.55585 23 3PY -0.77793 -0.00317 0.00067 0.30685 -0.73400 24 3PZ -0.00299 0.78544 -0.15845 0.00020 -0.00009 25 4XX -0.31638 -0.00118 0.00005 -0.08206 0.21549 26 4YY 0.31862 0.00104 -0.00024 0.08077 0.08505 27 4ZZ 0.05937 0.00044 0.00020 0.04385 -0.41012 28 4XY 0.15437 0.00089 -0.00014 -0.34795 0.22155 29 4XZ -0.00099 0.28557 0.24621 0.00000 0.00005 30 4YZ -0.00029 -0.00957 -0.55831 -0.00013 -0.00032 31 3 C 1S 0.00037 -0.00002 -0.00001 -0.00638 0.00386 32 2S 0.29213 0.00118 -0.00036 -0.17243 0.08300 33 2PX -0.10553 -0.00058 0.00011 0.00450 -0.02446 34 2PY 0.10989 0.00054 -0.00011 0.08480 -0.00192 35 2PZ -0.00001 -0.01042 -0.07416 -0.00005 -0.00011 36 3S -0.40681 -0.00052 0.00023 0.88843 0.09937 37 3PX 0.46906 0.00170 -0.00027 -0.32996 -0.04522 38 3PY 0.17247 0.00083 -0.00018 0.40654 0.33007 39 3PZ 0.00214 -0.61489 -0.35179 -0.00024 -0.00028 40 4XX -0.62745 -0.00253 0.00050 0.26955 -0.11067 41 4YY 0.11875 0.00053 -0.00006 -0.35466 0.24462 42 4ZZ 0.53886 0.00213 -0.00041 0.05025 -0.17668 43 4XY -0.09702 -0.00009 0.00025 -0.59539 -0.30128 44 4XZ -0.00100 0.20346 -0.25521 -0.00021 -0.00059 45 4YZ 0.00210 -0.64706 -0.46449 -0.00033 -0.00033 46 4 N 1S 0.00386 0.00004 -0.00001 0.01255 -0.00624 47 2S 0.04627 0.00038 -0.00011 0.15747 -0.14689 48 2PX -0.17754 -0.00074 0.00017 0.10949 -0.19130 49 2PY 0.02619 0.00004 0.00004 0.09271 -0.19721 50 2PZ -0.00029 0.06805 -0.05484 0.00001 -0.00002 51 3S -0.67375 -0.00424 0.00161 -0.62864 -0.97000 52 3PX -0.36629 -0.00144 0.00039 0.21552 -0.78217 53 3PY -0.34158 -0.00199 0.00067 -0.29239 -0.19755 54 3PZ 0.00107 -0.26847 0.01102 -0.00015 0.00013 55 4XX 0.11098 0.00034 -0.00018 -0.00852 0.24603 56 4YY -0.04758 -0.00022 0.00011 -0.09992 0.07275 57 4ZZ -0.04546 -0.00006 0.00017 0.25756 -0.53067 58 4XY -0.28923 -0.00109 0.00024 -0.04074 -0.06098 59 4XZ 0.00103 -0.26062 0.09439 -0.00016 0.00005 60 4YZ 0.00158 -0.40337 0.07252 -0.00023 0.00004 61 5 H 1S 0.10622 0.00025 -0.00008 0.49529 0.07987 62 2S -0.05677 0.00000 -0.00015 -0.06436 0.38707 63 6 H 1S 0.04556 0.00255 0.34599 -0.09324 0.08009 64 2S -0.07937 -0.18710 0.09252 -0.06250 -0.04378 65 7 H 1S 0.04514 -0.00237 -0.34604 -0.09293 0.08041 66 2S -0.08075 0.18637 -0.09245 -0.06221 -0.04396 67 8 H 1S 0.07616 0.00015 -0.00008 0.38903 -0.06515 68 2S 0.14449 0.00046 -0.00011 -0.13264 0.21502 69 9 H 1S -0.15122 0.17264 0.33625 -0.02969 0.13275 70 2S -0.01131 0.16487 0.00742 -0.09248 -0.06750 71 10 H 1S -0.15029 -0.17408 -0.33615 -0.03011 0.13192 72 2S -0.01010 -0.16505 -0.00738 -0.09249 -0.06742 73 11 O 1S 0.00335 0.00001 0.00001 -0.00132 0.00596 74 2S -0.18678 -0.00075 0.00016 -0.11665 0.12335 75 2PX -0.22459 -0.00079 0.00014 0.01767 -0.06752 76 2PY 0.03522 0.00012 -0.00009 -0.01234 0.11020 77 2PZ 0.00010 -0.02602 -0.00563 -0.00003 -0.00002 78 3S 0.18948 0.00129 -0.00047 0.50676 -0.55755 79 3PX 0.20009 0.00097 -0.00022 0.15665 -0.18122 80 3PY 0.08549 0.00023 0.00005 -0.05980 -0.01281 81 3PZ -0.00030 0.07745 0.02101 0.00006 0.00004 82 4XX 0.20342 0.00073 0.00002 -0.09534 -0.08343 83 4YY -0.27943 -0.00122 0.00031 0.19783 -0.32836 84 4ZZ -0.05110 0.00001 -0.00016 -0.10932 0.39999 85 4XY 0.27165 0.00092 0.00009 0.00629 -0.35194 86 4XZ -0.00081 0.21277 0.09438 0.00014 0.00010 87 4YZ -0.00161 0.39203 -0.20167 0.00017 0.00004 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.17415 2.25194 2.36835 2.37285 2.37793 1 1 C 1S 0.00001 0.01100 0.00905 -0.04614 -0.00002 2 2S 0.00007 -0.03517 0.03294 -0.16361 -0.00008 3 2PX 0.00004 -0.03873 0.00110 0.01920 0.00004 4 2PY -0.00002 0.04623 0.03133 -0.29305 -0.00022 5 2PZ 0.10083 -0.00006 0.00007 0.00003 0.00073 6 3S 0.00003 -0.50757 -0.31092 1.82655 0.00106 7 3PX 0.00007 -0.34351 -0.08398 0.08647 -0.00026 8 3PY -0.00010 0.00589 0.14975 -0.96830 -0.00044 9 3PZ 0.36659 0.00000 0.00004 0.00014 0.07441 10 4XX -0.00093 0.46461 -0.33498 -0.48384 -0.00167 11 4YY 0.00031 0.16582 -0.05111 0.77716 0.00064 12 4ZZ 0.00058 -0.57106 0.40372 -0.31758 0.00105 13 4XY -0.00043 -0.36375 0.42789 0.14515 0.00128 14 4XZ 0.60850 0.00071 -0.00062 -0.00025 0.18897 15 4YZ 0.53056 -0.00024 -0.00109 -0.00050 0.50289 16 2 N 1S 0.00003 0.01426 -0.01882 0.03491 -0.00001 17 2S -0.00029 -0.08690 0.01818 -0.16627 0.00004 18 2PX 0.00005 0.16580 0.25476 0.14361 0.00085 19 2PY 0.00009 -0.13402 0.03889 -0.09003 0.00006 20 2PZ 0.07093 0.00000 0.00008 0.00002 -0.01120 21 3S -0.00011 -0.36990 -0.69411 -0.45609 -0.00310 22 3PX -0.00112 -0.41131 2.17721 0.20032 0.00645 23 3PY -0.00043 0.66810 0.59903 -1.63992 0.00025 24 3PZ -0.13710 -0.00013 0.00029 0.00030 -0.13751 25 4XX 0.00008 0.05697 0.01872 0.27459 0.00023 26 4YY 0.00007 -0.06050 0.01448 -0.35489 -0.00019 27 4ZZ -0.00020 0.01043 -0.18211 0.08669 -0.00046 28 4XY 0.00009 -0.00685 -0.35234 0.12785 -0.00096 29 4XZ 0.06573 0.00015 -0.00117 -0.00037 0.22522 30 4YZ 0.01497 0.00003 -0.00175 -0.00047 0.58702 31 3 C 1S -0.00001 -0.00909 0.03454 0.02051 0.00011 32 2S -0.00016 0.02486 0.10504 0.05095 0.00027 33 2PX -0.00007 -0.04445 0.19770 0.09538 0.00064 34 2PY 0.00002 0.08442 -0.11258 -0.02710 -0.00033 35 2PZ 0.09915 0.00002 0.00016 0.00003 -0.04308 36 3S 0.00088 0.60965 -1.40840 -0.82560 -0.00447 37 3PX -0.00037 0.08764 0.62558 0.36641 0.00202 38 3PY 0.00045 0.41895 -0.43542 -0.14331 -0.00124 39 3PZ 0.31606 -0.00003 0.00061 0.00015 -0.15010 40 4XX 0.00000 0.13834 -0.19608 -0.16536 -0.00061 41 4YY 0.00008 -0.76138 -0.32877 0.21959 -0.00071 42 4ZZ -0.00010 0.58082 0.54800 -0.01894 0.00143 43 4XY -0.00056 -0.04665 0.46349 0.09291 0.00134 44 4XZ 0.72943 0.00003 0.00100 0.00029 -0.47501 45 4YZ 0.27309 -0.00012 0.00078 0.00024 -0.21047 46 4 N 1S 0.00000 0.00390 -0.04797 0.04295 -0.00010 47 2S -0.00012 0.00594 -0.73491 0.16010 -0.00201 48 2PX -0.00010 -0.00944 0.05965 -0.13256 0.00012 49 2PY -0.00011 0.03830 0.07043 -0.00236 0.00024 50 2PZ 0.00055 -0.00001 -0.00023 -0.00006 0.07911 51 3S -0.00029 -0.18759 3.30190 -0.88761 0.00907 52 3PX -0.00048 0.81553 0.84640 0.12558 0.00257 53 3PY 0.00004 -0.22196 1.43969 -0.12274 0.00425 54 3PZ 0.02148 0.00008 -0.00146 -0.00040 0.40854 55 4XX 0.00017 -0.07848 0.18482 -0.46428 0.00012 56 4YY 0.00005 0.02026 0.45502 0.33974 0.00174 57 4ZZ -0.00027 0.04191 -0.59562 0.30776 -0.00153 58 4XY -0.00001 0.16978 0.14229 0.58255 0.00096 59 4XZ 0.04279 0.00014 -0.00027 -0.00005 -0.04510 60 4YZ 0.04326 0.00017 -0.00203 -0.00062 0.54680 61 5 H 1S 0.00021 -0.45850 0.37657 0.16295 0.00130 62 2S 0.00007 0.17084 -0.12582 -0.10379 -0.00061 63 6 H 1S 0.47880 0.33587 -0.19074 -0.02262 0.22571 64 2S -0.01032 -0.01154 0.09874 -0.08073 -0.08237 65 7 H 1S -0.47877 0.33577 -0.18989 -0.02226 -0.22698 66 2S 0.01029 -0.01166 0.09826 -0.08096 0.08275 67 8 H 1S 0.00001 0.54980 0.21664 -0.13252 0.00051 68 2S 0.00009 -0.16478 -0.04946 0.09271 -0.00005 69 9 H 1S -0.45343 -0.33619 -0.15617 0.09926 0.29738 70 2S 0.02507 -0.00325 0.12208 -0.01737 -0.06839 71 10 H 1S 0.45361 -0.33614 -0.15459 0.09970 -0.29810 72 2S -0.02532 -0.00336 0.12187 -0.01745 0.06900 73 11 O 1S 0.00001 -0.00544 0.00460 0.00063 0.00002 74 2S 0.00012 0.06676 -0.00887 0.34375 0.00029 75 2PX -0.00003 0.15086 -0.07931 0.36982 0.00009 76 2PY 0.00006 0.03304 0.06904 -0.16287 0.00005 77 2PZ 0.00625 -0.00001 -0.00014 -0.00005 0.04778 78 3S -0.00060 0.47387 -0.65735 -0.00972 -0.00209 79 3PX -0.00022 0.02348 -0.40700 -0.11567 -0.00138 80 3PY 0.00002 -0.33017 -0.11453 -0.00813 -0.00034 81 3PZ -0.01195 0.00000 0.00092 0.00026 -0.30702 82 4XX -0.00004 -0.15329 -0.27183 -0.05452 -0.00092 83 4YY -0.00012 0.07204 0.27204 0.06914 0.00092 84 4ZZ 0.00023 0.13313 -0.03791 0.25611 0.00016 85 4XY -0.00018 -0.21968 -0.21587 0.07670 -0.00062 86 4XZ -0.01178 -0.00001 0.00169 0.00050 -0.56176 87 4YZ -0.05379 -0.00005 -0.00014 -0.00003 0.10141 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.43030 2.49896 2.63607 2.66227 2.76935 1 1 C 1S -0.00001 0.03015 0.00001 0.03549 0.03018 2 2S -0.00007 0.03451 0.00002 -0.12663 -0.19345 3 2PX 0.00007 -0.02279 0.00000 0.02872 0.01591 4 2PY -0.00008 0.21581 0.00007 0.23159 0.29922 5 2PZ -0.05407 -0.00001 -0.01598 -0.00001 -0.00004 6 3S 0.00056 -1.09917 -0.00028 -0.59047 -0.59793 7 3PX 0.00018 0.07832 0.00008 0.29168 -0.20190 8 3PY -0.00024 0.59138 0.00011 0.28837 0.37662 9 3PZ -0.10217 -0.00008 -0.10234 0.00013 -0.00008 10 4XX -0.00021 -0.00375 -0.00005 0.13952 0.36454 11 4YY 0.00013 -0.33566 -0.00005 -0.25499 -0.42672 12 4ZZ 0.00009 0.37086 0.00009 0.24966 0.11707 13 4XY 0.00031 0.36923 0.00001 -0.20283 -0.13085 14 4XZ -0.38639 -0.00031 0.00924 0.00004 0.00010 15 4YZ -0.28766 0.00006 0.28575 0.00011 0.00001 16 2 N 1S 0.00000 -0.04249 -0.00001 -0.13912 0.00752 17 2S 0.00007 -0.40113 -0.00010 -0.66486 -0.07793 18 2PX 0.00019 -0.02015 0.00005 -0.02951 0.25118 19 2PY -0.00004 0.17122 0.00003 -0.12366 0.22082 20 2PZ -0.03847 -0.00001 -0.04621 0.00004 -0.00003 21 3S -0.00069 1.62361 0.00045 4.86270 -0.67187 22 3PX 0.00162 -0.51275 -0.00007 -1.07228 0.52508 23 3PY -0.00020 0.62951 0.00010 -1.05686 1.04173 24 3PZ -0.07774 -0.00011 0.05861 0.00005 -0.00010 25 4XX 0.00006 -0.00514 -0.00002 0.63559 -0.73455 26 4YY -0.00011 0.23747 0.00018 0.18988 0.62462 27 4ZZ 0.00000 -0.42390 -0.00021 -1.01053 0.02247 28 4XY -0.00035 0.53926 -0.00005 -0.19151 -0.60091 29 4XZ 0.81971 0.00016 0.07391 -0.00001 0.00003 30 4YZ -0.01250 -0.00006 0.48480 -0.00018 -0.00011 31 3 C 1S 0.00003 -0.00108 0.00000 0.05877 -0.00837 32 2S 0.00012 0.09787 0.00000 -0.17397 -0.04021 33 2PX 0.00021 -0.10594 0.00003 0.41087 -0.00863 34 2PY -0.00009 0.04773 -0.00001 -0.18389 0.02619 35 2PZ -0.00479 0.00000 -0.00832 0.00002 0.00000 36 3S -0.00134 0.03007 -0.00008 -1.17669 0.28546 37 3PX 0.00053 0.00189 0.00006 0.65413 -0.19432 38 3PY -0.00052 0.18533 0.00003 -0.01779 -0.01343 39 3PZ -0.07894 0.00001 -0.03768 0.00009 0.00000 40 4XX -0.00035 0.34307 -0.00003 -0.48355 -0.17180 41 4YY -0.00002 -0.46849 0.00000 0.22895 0.24103 42 4ZZ 0.00037 0.15530 0.00004 0.38825 -0.08640 43 4XY 0.00042 -0.14686 0.00001 0.37260 -0.15544 44 4XZ 0.51947 0.00012 -0.22659 -0.00005 0.00005 45 4YZ -0.15800 -0.00006 -0.06657 0.00003 0.00001 46 4 N 1S -0.00002 0.01966 0.00001 0.08785 -0.01698 47 2S -0.00040 -0.00108 0.00003 0.54228 0.19681 48 2PX 0.00010 -0.28682 -0.00005 -0.21720 -0.23938 49 2PY 0.00011 -0.15202 0.00002 -0.06770 0.42519 50 2PZ 0.01321 0.00005 -0.07759 0.00002 -0.00001 51 3S 0.00199 -0.67775 -0.00011 -3.71498 2.45506 52 3PX 0.00045 0.13972 0.00000 -0.95097 0.01643 53 3PY 0.00102 -0.57608 -0.00007 -1.46325 0.87933 54 3PZ 0.22570 0.00014 -0.28600 0.00020 -0.00004 55 4XX 0.00003 0.17243 0.00008 -0.34417 0.36563 56 4YY 0.00053 -0.39947 0.00001 -0.13850 0.30010 57 4ZZ -0.00042 0.16161 0.00000 0.72001 -0.27446 58 4XY 0.00011 0.40482 0.00012 -0.38412 0.43918 59 4XZ 0.37505 -0.00001 0.90949 0.00000 -0.00018 60 4YZ 0.49854 0.00020 -0.29042 0.00014 -0.00005 61 5 H 1S 0.00044 0.17770 0.00008 0.03556 -0.13551 62 2S -0.00018 -0.00247 0.00002 0.16180 -0.03305 63 6 H 1S -0.27245 -0.09449 0.05713 -0.01813 0.02720 64 2S 0.08562 0.05980 -0.07587 -0.00095 0.01958 65 7 H 1S 0.27200 -0.09434 -0.05722 -0.01831 0.02726 66 2S -0.08555 0.05981 0.07592 -0.00095 0.01952 67 8 H 1S 0.00000 0.32918 0.00003 -0.02930 -0.09539 68 2S -0.00002 -0.05109 0.00002 0.24306 0.03348 69 9 H 1S -0.16654 -0.09171 0.11300 -0.02349 0.02936 70 2S 0.12899 0.03333 -0.03847 0.01433 -0.00869 71 10 H 1S 0.16650 -0.09163 -0.11304 -0.02347 0.02941 72 2S -0.12881 0.03330 0.03848 0.01440 -0.00871 73 11 O 1S 0.00000 0.00330 0.00001 -0.01275 0.05143 74 2S -0.00002 0.05625 0.00006 0.01829 0.58911 75 2PX -0.00004 0.12317 0.00004 0.09542 0.09019 76 2PY 0.00001 -0.06778 -0.00002 -0.06533 -0.03498 77 2PZ 0.01007 0.00000 0.01037 0.00000 0.00000 78 3S -0.00042 0.30305 -0.00007 0.74966 -2.10169 79 3PX -0.00028 0.16888 -0.00004 0.31413 -1.14381 80 3PY -0.00006 0.21736 0.00007 0.07798 0.49540 81 3PZ -0.05047 -0.00009 0.40230 -0.00008 -0.00001 82 4XX -0.00029 0.38667 0.00004 -0.13626 -0.44198 83 4YY 0.00029 -0.37787 -0.00002 0.04230 0.18825 84 4ZZ 0.00000 0.10398 0.00005 0.05504 0.54968 85 4XY -0.00018 0.37380 0.00008 0.06472 0.55337 86 4XZ -0.10171 -0.00017 0.73212 -0.00009 -0.00003 87 4YZ -0.16187 0.00003 -0.45919 0.00005 0.00004 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.88977 3.07187 3.55721 3.68914 3.95428 1 1 C 1S 0.00088 -0.03353 -0.00146 0.03894 -0.15537 2 2S -0.01588 0.23842 0.19029 -0.25380 1.04052 3 2PX -0.01359 0.02440 -0.05343 -0.01524 0.00171 4 2PY 0.08735 -0.27321 0.01116 0.07024 -0.04825 5 2PZ -0.00001 0.00005 0.00000 0.00005 0.00000 6 3S -0.20590 0.32158 -0.55653 0.04239 -0.24611 7 3PX -0.01768 -0.04433 0.01588 -0.09131 0.04225 8 3PY 0.04085 -0.14146 0.29919 0.07229 0.49271 9 3PZ -0.00002 -0.00006 -0.00003 -0.00034 -0.00003 10 4XX 0.08194 -0.23146 -0.06654 0.17215 -0.61615 11 4YY -0.10611 0.26751 -0.08267 -0.02021 -0.45119 12 4ZZ -0.00660 -0.17550 0.01834 0.21294 -0.66230 13 4XY -0.14866 -0.18095 0.05920 -0.00131 -0.05656 14 4XZ 0.00006 0.00002 -0.00004 -0.00003 0.00000 15 4YZ 0.00001 -0.00004 0.00001 0.00003 -0.00004 16 2 N 1S -0.00632 0.02319 -0.17191 0.19596 -0.37556 17 2S -0.19560 0.11020 0.35189 -0.38865 0.50170 18 2PX 0.17493 0.10461 -0.14948 -0.01427 0.09865 19 2PY 0.13802 -0.01316 -0.06805 0.01065 0.05397 20 2PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 21 3S 0.48141 -0.89951 0.98895 -1.19827 3.95491 22 3PX 0.67790 0.93656 0.70024 0.07323 -0.36326 23 3PY 0.19134 0.05806 0.28276 0.32126 0.06604 24 3PZ 0.00001 0.00001 -0.00003 0.00008 0.00000 25 4XX -0.13573 0.56567 -0.57941 0.52627 -1.19649 26 4YY 0.06197 -0.75787 -0.26160 0.64322 -1.19500 27 4ZZ 0.00210 0.18775 -0.59788 0.70532 -1.21142 28 4XY -0.67020 -0.58358 0.11864 -0.06254 -0.19374 29 4XZ 0.00007 0.00006 0.00000 0.00002 0.00002 30 4YZ -0.00001 0.00012 -0.00004 0.00002 -0.00001 31 3 C 1S 0.03316 0.01802 0.00561 0.03731 -0.17695 32 2S 0.01294 -0.11642 0.25072 -0.17792 1.16332 33 2PX 0.17185 0.17613 -0.05348 0.04413 -0.04731 34 2PY -0.07091 -0.14384 0.01648 -0.01861 0.00799 35 2PZ 0.00001 0.00002 0.00000 0.00001 -0.00002 36 3S -0.78936 -0.35569 -0.83904 0.10788 0.06272 37 3PX 0.40845 0.15353 0.43824 -0.06107 0.33381 38 3PY -0.22810 -0.29721 -0.14720 0.00444 -0.08132 39 3PZ -0.00002 -0.00001 -0.00001 -0.00007 0.00007 40 4XX -0.31764 -0.06838 -0.05856 0.00739 -0.58179 41 4YY 0.21702 -0.05982 -0.02777 0.12230 -0.65883 42 4ZZ 0.14392 0.12348 0.01922 0.17372 -0.74706 43 4XY 0.09019 0.36097 -0.09561 0.04076 -0.07630 44 4XZ -0.00001 -0.00005 0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00002 -0.00001 -0.00001 -0.00001 46 4 N 1S 0.01836 -0.12104 -0.38142 0.09152 0.21227 47 2S -0.32950 0.34506 0.98241 -0.13105 -0.21642 48 2PX 0.74340 -0.18322 0.16981 -0.06179 0.06073 49 2PY -0.20554 0.15899 -0.16890 0.01521 0.20373 50 2PZ -0.00003 0.00001 0.00000 0.00000 -0.00001 51 3S -1.51265 2.42106 1.27522 -2.21599 -3.10131 52 3PX 1.52235 -0.22570 1.02615 1.36015 0.05955 53 3PY -0.66797 0.50553 0.13895 -0.67807 -0.88873 54 3PZ -0.00004 -0.00003 -0.00006 -0.00006 0.00005 55 4XX -0.05342 0.79547 -1.60924 0.24048 0.91088 56 4YY -0.15931 -0.89525 -1.03709 0.24736 0.64680 57 4ZZ 0.23927 -0.60968 -1.18914 0.40625 0.69479 58 4XY 1.02648 0.01493 0.26836 0.05945 0.13721 59 4XZ -0.00006 -0.00007 0.00001 0.00000 -0.00002 60 4YZ -0.00003 0.00002 -0.00003 0.00000 0.00000 61 5 H 1S -0.07038 0.06744 0.06652 -0.00078 0.10543 62 2S 0.09445 -0.13132 0.00288 -0.24409 -0.14861 63 6 H 1S 0.01232 0.02334 0.01116 -0.05416 0.11652 64 2S 0.01893 -0.00695 0.01130 0.05658 -0.16532 65 7 H 1S 0.01231 0.02330 0.01118 -0.05413 0.11656 66 2S 0.01895 -0.00686 0.01129 0.05691 -0.16539 67 8 H 1S -0.02109 -0.02524 0.11263 -0.00478 0.08588 68 2S -0.07273 -0.10785 -0.06609 -0.09745 -0.06498 69 9 H 1S 0.02752 -0.02659 0.03899 -0.04266 0.11037 70 2S 0.02717 0.03730 0.01103 0.05401 -0.19048 71 10 H 1S 0.02752 -0.02662 0.03898 -0.04266 0.11037 72 2S 0.02712 0.03729 0.01099 0.05394 -0.19040 73 11 O 1S 0.00397 -0.01555 -0.15771 -0.46204 -0.15810 74 2S -0.65067 0.24288 0.04477 -0.15217 -0.10353 75 2PX 0.23895 -0.14164 0.19785 -0.18054 -0.12855 76 2PY -0.09146 0.11130 -0.12670 0.06699 0.06989 77 2PZ -0.00001 0.00000 0.00000 0.00001 0.00001 78 3S 2.61023 -1.16721 1.85541 5.30840 2.18107 79 3PX 1.47529 -0.57813 0.64406 1.27557 0.49266 80 3PY -0.62053 0.59369 -0.48469 -0.56314 -0.10416 81 3PZ -0.00004 0.00000 -0.00001 -0.00004 -0.00003 82 4XX 1.11840 -0.09816 -0.18405 -1.28100 -0.54971 83 4YY -0.28590 -0.40292 -0.35934 -1.55305 -0.63567 84 4ZZ -0.30177 0.08266 -0.66414 -1.65183 -0.47042 85 4XY -0.53315 0.66578 -0.39892 -0.13950 0.05967 86 4XZ -0.00007 -0.00002 -0.00001 -0.00002 0.00000 87 4YZ 0.00004 -0.00002 0.00000 -0.00001 0.00000 86 87 (A)--V (A)--V EIGENVALUES -- 4.21820 4.32360 1 1 C 1S 0.35319 0.30314 2 2S -1.98217 -1.79104 3 2PX 0.02784 -0.01628 4 2PY -0.09294 -0.12470 5 2PZ 0.00003 0.00000 6 3S -1.68821 -2.05469 7 3PX -0.13734 0.13582 8 3PY -0.08095 0.20861 9 3PZ -0.00006 0.00002 10 4XX 1.31863 1.15384 11 4YY 1.40906 1.41689 12 4ZZ 1.34194 1.11913 13 4XY 0.00166 -0.03962 14 4XZ 0.00002 -0.00002 15 4YZ 0.00000 -0.00005 16 2 N 1S 0.01428 -0.24510 17 2S -0.01867 0.39865 18 2PX 0.05293 -0.00795 19 2PY -0.09329 -0.00605 20 2PZ 0.00001 0.00000 21 3S -0.10739 2.76625 22 3PX 0.07910 -0.14312 23 3PY -0.17836 0.05242 24 3PZ 0.00004 -0.00001 25 4XX 0.26439 -0.96797 26 4YY -0.15604 -1.11558 27 4ZZ 0.04627 -0.71676 28 4XY -0.10701 0.05187 29 4XZ 0.00001 -0.00001 30 4YZ 0.00003 0.00005 31 3 C 1S -0.35671 0.28809 32 2S 1.99645 -1.71421 33 2PX 0.07878 -0.12175 34 2PY -0.06837 0.03076 35 2PZ 0.00000 -0.00001 36 3S 1.77212 -1.85002 37 3PX 0.10371 0.18790 38 3PY 0.10299 0.05907 39 3PZ -0.00001 0.00002 40 4XX -1.41832 1.29386 41 4YY -1.34857 1.15567 42 4ZZ -1.35165 1.06511 43 4XY 0.05176 -0.12018 44 4XZ -0.00001 0.00001 45 4YZ 0.00000 -0.00001 46 4 N 1S -0.01583 0.07387 47 2S 0.01784 -0.15571 48 2PX 0.02344 0.04442 49 2PY -0.03381 0.08355 50 2PZ 0.00000 -0.00001 51 3S 0.16952 -1.20961 52 3PX -0.19246 0.08046 53 3PY 0.09438 -0.30005 54 3PZ -0.00002 0.00002 55 4XX -0.03314 0.47362 56 4YY -0.06649 0.27527 57 4ZZ -0.06017 0.17512 58 4XY -0.01021 0.09766 59 4XZ 0.00000 -0.00001 60 4YZ 0.00000 -0.00002 61 5 H 1S -0.08821 -0.03782 62 2S 0.29699 0.42079 63 6 H 1S -0.07993 -0.03159 64 2S 0.42593 0.29058 65 7 H 1S -0.07996 -0.03154 66 2S 0.42597 0.29055 67 8 H 1S 0.07843 -0.03969 68 2S -0.28990 0.41221 69 9 H 1S 0.07614 -0.03571 70 2S -0.42965 0.27015 71 10 H 1S 0.07614 -0.03571 72 2S -0.42970 0.27013 73 11 O 1S 0.00782 -0.05087 74 2S -0.00224 -0.07248 75 2PX -0.01290 -0.07660 76 2PY -0.00902 0.04330 77 2PZ -0.00001 -0.00001 78 3S -0.20947 0.78876 79 3PX -0.00273 0.19645 80 3PY 0.06043 -0.07034 81 3PZ 0.00003 0.00002 82 4XX 0.06588 -0.18162 83 4YY 0.00620 -0.23195 84 4ZZ 0.00631 -0.14862 85 4XY 0.02539 0.03997 86 4XZ 0.00000 0.00001 87 4YZ 0.00000 0.00001 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04954 2 2S -0.05451 0.30617 3 2PX 0.00353 -0.00808 0.44716 4 2PY -0.01601 0.02588 -0.00356 0.33537 5 2PZ 0.00000 -0.00001 0.00001 0.00001 0.42009 6 3S -0.16627 0.26769 -0.01569 0.05805 -0.00001 7 3PX -0.00011 -0.00207 0.22391 -0.00642 0.00002 8 3PY -0.01366 0.02799 -0.02466 0.13364 0.00000 9 3PZ 0.00000 -0.00001 0.00004 -0.00001 0.18452 10 4XX -0.01941 0.00142 -0.01983 0.01220 -0.00003 11 4YY -0.01577 -0.00509 0.00340 -0.02592 0.00001 12 4ZZ -0.01888 0.00029 0.01580 0.01419 0.00002 13 4XY -0.00051 0.00096 0.01033 0.00317 0.00000 14 4XZ 0.00000 0.00000 -0.00003 0.00000 0.01956 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.01353 16 2 N 1S 0.00965 -0.01882 0.00119 0.06000 -0.00001 17 2S -0.01799 0.03384 -0.00213 -0.13183 0.00001 18 2PX 0.00519 -0.01457 0.02316 0.01431 0.00000 19 2PY -0.06055 0.12212 0.03053 -0.32946 0.00005 20 2PZ 0.00001 -0.00001 0.00000 0.00003 0.02738 21 3S 0.00127 0.00852 -0.03319 -0.13072 0.00003 22 3PX 0.00195 -0.00637 0.00766 -0.00010 -0.00001 23 3PY -0.02329 0.04903 0.01099 -0.14517 0.00001 24 3PZ 0.00000 0.00000 -0.00001 0.00001 -0.00514 25 4XX 0.00215 -0.00522 -0.00208 0.00762 0.00000 26 4YY -0.00763 0.01229 0.00188 -0.00450 0.00000 27 4ZZ 0.00119 -0.00267 0.00059 0.00375 0.00000 28 4XY 0.00072 -0.00120 0.01645 0.00017 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00171 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01325 31 3 C 1S -0.00374 0.00718 0.00993 -0.01432 0.00000 32 2S 0.00711 -0.01686 -0.02329 0.03331 0.00000 33 2PX -0.00799 0.01843 0.01312 -0.05733 0.00001 34 2PY 0.01374 -0.03193 -0.02131 0.04690 0.00000 35 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.02415 36 3S 0.00924 -0.01657 -0.05117 0.05886 -0.00001 37 3PX 0.00042 0.00076 0.00876 -0.02575 0.00001 38 3PY 0.00892 -0.01577 -0.00520 0.02233 0.00000 39 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.02644 40 4XX 0.00114 -0.00261 -0.00082 0.00655 0.00000 41 4YY -0.00174 0.00346 0.00515 -0.00924 0.00000 42 4ZZ -0.00015 0.00002 -0.00111 -0.00036 0.00000 43 4XY -0.00033 0.00056 -0.00112 0.00262 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00079 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 46 4 N 1S -0.00080 0.00010 -0.00802 0.00187 0.00000 47 2S 0.00260 -0.00322 0.02051 0.00825 0.00000 48 2PX 0.00882 -0.01876 0.02306 0.04120 -0.00001 49 2PY 0.01977 -0.04210 0.01224 0.10235 -0.00002 50 2PZ 0.00000 0.00001 -0.00002 -0.00001 -0.04024 51 3S -0.00781 0.01948 0.04692 -0.06688 0.00000 52 3PX -0.00009 -0.00148 0.02047 0.01635 -0.00001 53 3PY 0.01296 -0.02547 0.01111 0.06750 -0.00002 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.03224 55 4XX 0.00128 -0.00228 -0.00487 0.01088 0.00000 56 4YY 0.00009 -0.00067 0.00138 -0.00331 0.00000 57 4ZZ -0.00084 0.00086 0.00086 -0.00144 0.00000 58 4XY -0.00025 0.00086 -0.00341 -0.00081 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 61 5 H 1S -0.05583 0.10939 -0.26455 0.06639 -0.00014 62 2S -0.00889 0.02606 -0.16616 0.03030 -0.00010 63 6 H 1S -0.05517 0.10706 0.12204 0.08916 -0.22012 64 2S -0.00871 0.02716 0.09809 0.06521 -0.18500 65 7 H 1S -0.05517 0.10706 0.12180 0.08921 0.22023 66 2S -0.00871 0.02716 0.09788 0.06525 0.18508 67 8 H 1S -0.00743 0.01657 0.01355 -0.03073 0.00000 68 2S -0.00848 0.02014 0.03393 -0.06399 0.00001 69 9 H 1S 0.00243 -0.00542 -0.00869 0.00595 -0.00847 70 2S -0.00064 0.00022 0.00162 0.00227 0.00875 71 10 H 1S 0.00243 -0.00542 -0.00870 0.00595 0.00847 72 2S -0.00064 0.00022 0.00161 0.00227 -0.00874 73 11 O 1S -0.00203 0.00397 -0.00752 -0.00301 0.00000 74 2S 0.00594 -0.01167 0.02082 0.01103 0.00000 75 2PX 0.00612 -0.01601 0.01925 0.01306 0.00001 76 2PY 0.00552 -0.01952 0.06639 -0.04275 0.00003 77 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00959 78 3S 0.00239 -0.00641 0.02384 0.00749 0.00001 79 3PX 0.00292 -0.00849 0.01221 0.00459 0.00001 80 3PY 0.00312 -0.01158 0.04776 -0.03965 0.00002 81 3PZ 0.00000 0.00000 -0.00001 0.00000 0.01404 82 4XX 0.00126 -0.00265 0.00304 0.00364 0.00000 83 4YY -0.00090 0.00194 -0.00326 -0.00147 0.00000 84 4ZZ 0.00030 -0.00085 0.00184 0.00064 0.00000 85 4XY 0.00023 -0.00069 -0.00058 0.00041 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 6 7 8 9 10 6 3S 0.26152 7 3PX -0.00534 0.11577 8 3PY 0.02715 -0.02153 0.07969 9 3PZ 0.00000 0.00003 -0.00002 0.08251 10 4XX 0.00430 -0.00965 0.00450 -0.00001 0.00160 11 4YY -0.00800 0.00157 -0.00832 0.00000 -0.00105 12 4ZZ 0.00304 0.00771 0.00475 0.00001 -0.00004 13 4XY 0.00125 0.00542 0.00096 0.00000 -0.00043 14 4XZ 0.00000 -0.00002 0.00000 0.00857 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00656 0.00000 16 2 N 1S 0.01646 0.00343 -0.00303 0.00001 0.00324 17 2S -0.04482 -0.00769 0.00877 -0.00001 -0.00723 18 2PX -0.01681 0.00527 -0.01734 0.00002 0.00351 19 2PY 0.09036 0.02010 -0.13673 0.00003 -0.01189 20 2PZ -0.00003 0.00002 0.00001 -0.00172 0.00001 21 3S -0.08257 -0.03868 0.05580 -0.00004 -0.00937 22 3PX -0.00600 0.00145 -0.01180 0.00001 0.00166 23 3PY 0.03316 0.00736 -0.06017 0.00001 -0.00492 24 3PZ -0.00002 0.00001 0.00001 -0.01320 0.00001 25 4XX -0.00614 -0.00115 0.00383 0.00000 0.00039 26 4YY 0.01338 0.00189 -0.00433 0.00000 -0.00007 27 4ZZ 0.00027 0.00020 -0.00028 0.00000 0.00017 28 4XY -0.00066 0.00954 -0.00253 0.00000 -0.00067 29 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 31 3 C 1S 0.00898 0.00985 -0.00615 0.00000 -0.00145 32 2S -0.01680 -0.01776 0.01387 0.00000 0.00281 33 2PX 0.02968 0.01524 -0.03623 0.00001 -0.00275 34 2PY -0.06185 -0.00865 0.02481 0.00001 0.00457 35 2PZ 0.00001 0.00002 0.00000 -0.02202 0.00000 36 3S -0.00823 -0.03083 0.02012 -0.00001 0.00510 37 3PX -0.00164 0.00518 -0.00550 0.00000 -0.00199 38 3PY -0.02433 0.00227 0.00037 0.00001 0.00254 39 3PZ 0.00001 0.00001 0.00000 -0.01752 0.00000 40 4XX -0.00439 -0.00070 0.00423 0.00000 0.00025 41 4YY 0.00401 0.00261 -0.00480 0.00000 -0.00056 42 4ZZ 0.00039 -0.00017 -0.00055 0.00000 0.00005 43 4XY 0.00349 -0.00019 -0.00036 0.00000 0.00010 44 4XZ 0.00000 0.00000 0.00000 -0.00032 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 46 4 N 1S -0.00634 -0.00997 0.01253 -0.00001 -0.00050 47 2S 0.01102 0.02113 -0.01827 0.00001 0.00102 48 2PX -0.01524 0.03180 -0.00519 0.00002 -0.00036 49 2PY -0.09507 -0.00848 0.11454 -0.00004 -0.00145 50 2PZ 0.00002 -0.00004 0.00000 -0.00499 0.00000 51 3S 0.06805 0.05086 -0.11452 0.00005 0.00135 52 3PX 0.00321 0.01993 -0.01295 0.00002 0.00052 53 3PY -0.04771 -0.00508 0.06731 -0.00003 -0.00069 54 3PZ 0.00001 -0.00002 0.00000 -0.00648 0.00000 55 4XX -0.00355 -0.00541 0.01209 -0.00001 0.00012 56 4YY -0.00555 0.00115 0.00089 0.00000 -0.00031 57 4ZZ 0.00201 0.00064 -0.00220 0.00000 -0.00001 58 4XY -0.00022 -0.00205 0.00392 0.00000 -0.00034 59 4XZ 0.00000 0.00000 0.00000 -0.00200 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 61 5 H 1S 0.10881 -0.13007 0.03798 -0.00008 0.01511 62 2S 0.03136 -0.07375 -0.00465 -0.00004 0.01054 63 6 H 1S 0.10163 0.06079 0.03563 -0.09779 -0.00191 64 2S 0.02710 0.04856 0.02390 -0.08266 -0.00210 65 7 H 1S 0.10164 0.06069 0.03565 0.09785 -0.00193 66 2S 0.02711 0.04846 0.02394 0.08271 -0.00212 67 8 H 1S 0.03342 0.00396 -0.01920 0.00000 -0.00232 68 2S 0.03378 0.02083 -0.04527 0.00002 -0.00339 69 9 H 1S -0.00530 -0.00327 -0.00051 -0.00832 0.00097 70 2S 0.00079 0.00283 -0.00141 0.00197 0.00015 71 10 H 1S -0.00532 -0.00328 -0.00051 0.00832 0.00097 72 2S 0.00077 0.00283 -0.00141 -0.00197 0.00015 73 11 O 1S 0.00863 -0.00677 0.00228 -0.00001 -0.00002 74 2S -0.02404 0.01425 0.00307 0.00001 -0.00022 75 2PX -0.03395 0.01100 -0.00583 0.00002 0.00272 76 2PY -0.02556 0.08002 -0.12345 0.00012 0.00240 77 2PZ 0.00004 -0.00006 0.00001 0.02996 0.00000 78 3S -0.01737 0.02501 -0.01644 0.00003 0.00000 79 3PX -0.01868 0.01061 -0.01442 0.00002 0.00206 80 3PY -0.01320 0.05556 -0.09188 0.00009 0.00160 81 3PZ 0.00003 -0.00004 0.00001 0.02341 0.00000 82 4XX -0.00449 0.00154 0.00198 0.00000 0.00009 83 4YY 0.00328 -0.00288 0.00133 0.00000 -0.00002 84 4ZZ -0.00056 0.00060 0.00073 0.00000 -0.00012 85 4XY -0.00159 0.00108 -0.00195 0.00000 0.00012 86 4XZ 0.00000 0.00000 0.00000 0.00119 0.00000 87 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00000 11 12 13 14 15 11 4YY 0.00250 12 4ZZ -0.00085 0.00137 13 4XY -0.00017 0.00056 0.00065 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00075 0.00158 16 2 N 1S -0.00824 0.00318 0.00110 0.00000 0.00000 17 2S 0.01904 -0.00701 -0.00248 0.00000 0.00000 18 2PX -0.00305 -0.00062 -0.01236 0.00000 0.00000 19 2PY 0.02151 -0.01253 -0.00187 0.00000 -0.00001 20 2PZ -0.00001 0.00000 0.00000 -0.00168 -0.02666 21 3S 0.02302 -0.00814 -0.00225 0.00000 0.00000 22 3PX -0.00106 -0.00050 -0.00588 0.00000 0.00000 23 3PY 0.00940 -0.00573 -0.00120 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00248 -0.02080 25 4XX -0.00040 0.00018 0.00007 0.00000 0.00000 26 4YY -0.00004 -0.00001 0.00004 0.00000 0.00000 27 4ZZ -0.00058 0.00023 0.00002 0.00000 0.00000 28 4XY 0.00008 0.00067 0.00068 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00019 0.00041 30 4YZ 0.00000 0.00000 0.00000 0.00066 0.00078 31 3 C 1S 0.00092 -0.00012 0.00110 0.00000 0.00000 32 2S -0.00208 -0.00003 -0.00245 0.00000 0.00000 33 2PX 0.00271 -0.00077 0.00615 0.00000 0.00000 34 2PY -0.00008 -0.00074 -0.00626 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00040 -0.00089 36 3S -0.00556 0.00016 -0.00168 0.00000 0.00000 37 3PX 0.00279 -0.00041 0.00239 0.00000 0.00000 38 3PY -0.00112 -0.00009 -0.00245 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00064 -0.00181 40 4XX -0.00013 0.00015 -0.00029 0.00000 0.00000 41 4YY 0.00046 -0.00014 0.00015 0.00000 0.00000 42 4ZZ -0.00002 -0.00002 0.00025 0.00000 0.00000 43 4XY -0.00047 0.00021 0.00052 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00016 0.00112 45 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00034 46 4 N 1S 0.00028 -0.00108 -0.00075 0.00000 0.00000 47 2S -0.00150 0.00270 0.00202 0.00000 0.00000 48 2PX -0.00068 0.00278 0.00638 0.00000 0.00000 49 2PY 0.00001 0.00355 0.00823 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00377 -0.00954 51 3S -0.00233 0.00087 -0.00154 0.00000 0.00000 52 3PX -0.00180 0.00152 0.00175 0.00000 0.00000 53 3PY -0.00115 0.00265 0.00405 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00253 -0.00506 55 4XX -0.00014 0.00032 -0.00017 0.00000 0.00000 56 4YY 0.00054 -0.00025 0.00058 0.00000 0.00000 57 4ZZ -0.00006 -0.00005 -0.00016 0.00000 0.00000 58 4XY 0.00069 -0.00007 0.00045 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00157 60 4YZ 0.00000 0.00000 0.00000 -0.00016 -0.00068 61 5 H 1S -0.00829 -0.00667 -0.00597 0.00001 0.00000 62 2S -0.00555 -0.00511 -0.00505 0.00001 -0.00001 63 6 H 1S -0.00670 0.00831 0.00432 -0.01051 -0.00929 64 2S -0.00435 0.00626 0.00348 -0.00912 -0.00993 65 7 H 1S -0.00670 0.00833 0.00432 0.01049 0.00930 66 2S -0.00435 0.00627 0.00347 0.00911 0.00994 67 8 H 1S 0.00005 0.00006 0.00220 0.00000 0.00000 68 2S 0.00203 -0.00076 0.00163 0.00000 0.00000 69 9 H 1S -0.00025 -0.00013 0.00048 0.00066 0.00206 70 2S 0.00002 0.00026 0.00097 0.00160 0.00531 71 10 H 1S -0.00025 -0.00013 0.00047 -0.00065 -0.00206 72 2S 0.00002 0.00026 0.00097 -0.00160 -0.00531 73 11 O 1S -0.00013 -0.00044 -0.00049 0.00000 0.00000 74 2S -0.00009 0.00141 0.00110 0.00000 0.00000 75 2PX -0.00347 -0.00003 -0.00127 0.00000 0.00000 76 2PY -0.00279 -0.00151 0.00180 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00068 0.01210 78 3S -0.00024 0.00111 0.00145 0.00000 0.00000 79 3PX -0.00246 -0.00038 -0.00114 0.00000 0.00000 80 3PY -0.00174 -0.00129 0.00044 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00102 0.00984 82 4XX -0.00024 0.00020 0.00024 0.00000 0.00000 83 4YY 0.00011 -0.00009 -0.00027 0.00000 0.00000 84 4ZZ 0.00003 0.00009 0.00002 0.00000 0.00000 85 4XY -0.00007 -0.00011 0.00016 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00016 87 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00008 16 17 18 19 20 16 2 N 1S 2.05894 17 2S -0.12106 0.41271 18 2PX 0.00182 -0.00336 0.48437 19 2PY -0.00135 0.00131 -0.01226 0.48297 20 2PZ 0.00000 0.00000 0.00000 0.00002 0.66745 21 3S -0.21588 0.48933 -0.06291 -0.02364 0.00000 22 3PX -0.00101 0.00221 0.21859 -0.00419 -0.00001 23 3PY -0.00196 0.00457 0.00908 0.20910 0.00003 24 3PZ 0.00000 0.00000 -0.00001 0.00003 0.49399 25 4XX -0.01719 0.00027 -0.00150 -0.01065 0.00000 26 4YY -0.01596 -0.00298 0.00032 0.00945 0.00000 27 4ZZ -0.00938 -0.01592 0.00216 0.00135 0.00000 28 4XY 0.00055 -0.00127 -0.01334 -0.00166 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00893 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00842 31 3 C 1S 0.01026 -0.01991 -0.05337 0.03200 0.00000 32 2S -0.02000 0.03759 0.10732 -0.06829 0.00001 33 2PX 0.05625 -0.12652 -0.24837 0.14608 -0.00002 34 2PY -0.02801 0.06242 0.15280 -0.06543 0.00001 35 2PZ 0.00000 -0.00001 -0.00002 0.00001 0.02139 36 3S 0.01318 -0.03470 0.07683 -0.06168 0.00001 37 3PX 0.00172 -0.00405 -0.10381 0.04024 -0.00001 38 3PY 0.00110 -0.00302 0.06365 -0.02233 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.02905 40 4XX -0.00520 0.01218 0.00881 -0.01457 0.00000 41 4YY 0.00049 -0.00101 0.00039 0.01180 0.00000 42 4ZZ 0.00317 -0.00712 -0.01178 0.00489 0.00000 43 4XY 0.00566 -0.01294 -0.01694 0.00162 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02651 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00938 46 4 N 1S 0.00362 -0.00400 0.03646 0.02276 0.00000 47 2S -0.00763 0.00998 -0.09361 -0.06299 0.00001 48 2PX -0.04837 0.10159 -0.20932 -0.15523 0.00003 49 2PY -0.05794 0.13195 -0.22641 -0.13659 0.00003 50 2PZ 0.00001 -0.00001 0.00003 0.00003 0.22566 51 3S 0.05360 -0.12884 0.03239 0.06307 -0.00001 52 3PX 0.00045 -0.00313 -0.03286 -0.03814 0.00001 53 3PY -0.02124 0.04984 -0.10499 -0.07781 0.00001 54 3PZ 0.00000 0.00000 0.00001 0.00002 0.11110 55 4XX -0.00611 0.01428 0.00185 -0.01802 0.00000 56 4YY -0.00331 0.00782 -0.01538 0.00444 0.00000 57 4ZZ 0.00226 -0.00488 0.00639 0.00412 -0.00001 58 4XY -0.00944 0.02042 -0.02663 -0.01005 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.03547 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01802 61 5 H 1S 0.00676 -0.01788 0.01685 -0.03058 0.00003 62 2S 0.01441 -0.03355 0.06246 -0.03029 0.00008 63 6 H 1S 0.00837 -0.02060 -0.00627 -0.02971 0.03820 64 2S 0.00843 -0.01912 -0.01082 -0.04687 0.08311 65 7 H 1S 0.00837 -0.02059 -0.00626 -0.02972 -0.03822 66 2S 0.00842 -0.01911 -0.01080 -0.04690 -0.08316 67 8 H 1S 0.00679 -0.01752 -0.02106 0.02856 0.00001 68 2S 0.01270 -0.02976 -0.01082 0.07564 0.00001 69 9 H 1S 0.00811 -0.02062 -0.03036 0.00654 -0.04577 70 2S 0.00885 -0.02084 -0.04588 0.01194 -0.11023 71 10 H 1S 0.00811 -0.02062 -0.03037 0.00655 0.04576 72 2S 0.00885 -0.02084 -0.04588 0.01196 0.11021 73 11 O 1S -0.00124 0.00191 -0.00851 0.00382 0.00000 74 2S 0.00221 -0.00301 0.02047 -0.01141 0.00000 75 2PX 0.02955 -0.06510 0.11032 0.03537 -0.00002 76 2PY 0.03278 -0.07681 0.07985 0.03473 -0.00002 77 2PZ 0.00000 0.00001 -0.00001 -0.00002 -0.24250 78 3S -0.00289 0.00739 0.03005 -0.02507 -0.00001 79 3PX 0.01984 -0.04424 0.08973 0.02334 -0.00002 80 3PY 0.02862 -0.06659 0.07879 0.04251 -0.00002 81 3PZ 0.00000 0.00001 -0.00001 -0.00002 -0.19873 82 4XX 0.00011 -0.00069 -0.00310 -0.00316 0.00000 83 4YY 0.00048 -0.00093 0.00224 0.00330 0.00000 84 4ZZ -0.00031 0.00072 0.00006 -0.00121 0.00000 85 4XY -0.00064 0.00135 -0.00216 -0.00210 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00186 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 21 22 23 24 25 21 3S 0.69972 22 3PX -0.03958 0.10542 23 3PY -0.01774 0.00820 0.09607 24 3PZ 0.00001 -0.00001 0.00003 0.37209 25 4XX -0.00092 -0.00037 -0.00327 0.00000 0.00147 26 4YY -0.00958 0.00121 0.00374 0.00000 -0.00077 27 4ZZ -0.01636 0.00066 0.00032 0.00000 0.00001 28 4XY -0.00730 -0.00454 -0.00122 0.00000 0.00004 29 4XZ 0.00000 0.00000 0.00000 -0.00674 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00632 0.00000 31 3 C 1S -0.00369 -0.01918 0.01135 0.00000 -0.00541 32 2S 0.01685 0.04113 -0.02438 0.00000 0.00849 33 2PX -0.14222 -0.11671 0.04669 -0.00001 0.00387 34 2PY 0.05715 0.06855 -0.03129 0.00000 0.00904 35 2PZ 0.00000 -0.00002 0.00000 -0.01361 0.00000 36 3S -0.05790 0.02473 -0.02022 0.00000 0.00937 37 3PX 0.00940 -0.04952 0.00972 -0.00001 0.00221 38 3PY -0.02857 0.02981 -0.01101 -0.00001 0.00426 39 3PZ 0.00000 -0.00001 0.00000 0.01076 0.00000 40 4XX 0.01442 0.00425 -0.00614 0.00000 0.00024 41 4YY -0.00327 0.00042 0.00578 0.00000 -0.00074 42 4ZZ -0.00771 -0.00561 0.00132 0.00000 0.00047 43 4XY -0.01446 -0.00783 0.00004 0.00000 0.00010 44 4XZ 0.00000 0.00000 0.00000 -0.02140 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00620 0.00000 46 4 N 1S 0.06075 -0.00589 0.00106 0.00000 -0.00329 47 2S -0.12769 0.00938 -0.00516 0.00000 0.00715 48 2PX 0.09707 -0.10354 -0.09389 0.00001 -0.00415 49 2PY 0.26307 -0.12144 -0.04310 0.00002 0.01750 50 2PZ -0.00002 0.00003 0.00002 0.14507 0.00000 51 3S -0.40154 0.07959 0.04600 -0.00002 -0.00139 52 3PX -0.04120 -0.01306 -0.01953 0.00000 -0.00027 53 3PY 0.12787 -0.05883 -0.02687 0.00001 0.00856 54 3PZ -0.00001 0.00001 0.00001 0.07084 0.00000 55 4XX 0.03203 -0.00003 -0.00855 0.00000 0.00020 56 4YY 0.01216 -0.00933 0.00287 0.00000 0.00086 57 4ZZ -0.00504 0.00186 0.00067 0.00000 -0.00058 58 4XY 0.03171 -0.01243 -0.00721 0.00000 -0.00059 59 4XZ 0.00000 0.00000 0.00000 0.02821 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01163 0.00000 61 5 H 1S -0.02724 0.00896 -0.01197 0.00003 0.00092 62 2S -0.08248 0.03020 -0.01027 0.00006 0.00106 63 6 H 1S -0.03596 -0.00544 -0.01576 0.04248 -0.00044 64 2S -0.02388 -0.00770 -0.02201 0.07443 0.00102 65 7 H 1S -0.03592 -0.00544 -0.01578 -0.04251 -0.00044 66 2S -0.02382 -0.00770 -0.02203 -0.07447 0.00102 67 8 H 1S -0.03152 -0.01015 0.01847 0.00001 -0.00373 68 2S -0.06946 -0.00086 0.03708 0.00001 -0.00570 69 9 H 1S -0.03203 -0.01798 -0.00188 -0.05029 0.00570 70 2S -0.02524 -0.02245 -0.00026 -0.09799 0.00269 71 10 H 1S -0.03205 -0.01797 -0.00187 0.05028 0.00570 72 2S -0.02525 -0.02244 -0.00024 0.09797 0.00269 73 11 O 1S -0.00802 0.00300 0.00639 0.00000 -0.00127 74 2S 0.02886 -0.00449 -0.01160 0.00000 0.00243 75 2PX -0.19679 0.07632 0.06860 -0.00003 0.01637 76 2PY -0.28393 0.02330 0.02060 -0.00004 0.00087 77 2PZ 0.00002 0.00002 -0.00003 -0.21923 0.00000 78 3S 0.05130 -0.01845 -0.03579 -0.00001 -0.00336 79 3PX -0.13399 0.05223 0.03977 -0.00002 0.00848 80 3PY -0.22517 0.03229 0.02605 -0.00003 0.00083 81 3PZ 0.00002 0.00001 -0.00002 -0.17375 0.00000 82 4XX -0.00880 0.00101 0.00265 0.00000 0.00159 83 4YY 0.00186 0.00221 0.00129 0.00000 -0.00034 84 4ZZ 0.00299 -0.00032 -0.00103 0.00000 -0.00018 85 4XY 0.00121 -0.00339 -0.00213 0.00000 -0.00021 86 4XZ 0.00000 0.00000 0.00000 -0.00364 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00214 0.00000 26 27 28 29 30 26 4YY 0.00166 27 4ZZ 0.00009 0.00079 28 4XY 0.00035 -0.00008 0.00206 29 4XZ 0.00000 0.00000 0.00000 0.00083 30 4YZ 0.00000 0.00000 0.00000 0.00027 0.00067 31 3 C 1S 0.00006 0.00124 0.00524 0.00000 0.00000 32 2S -0.00177 -0.00276 -0.00975 0.00000 0.00000 33 2PX -0.00070 0.00367 0.01103 0.00000 0.00000 34 2PY -0.01151 -0.00126 0.00523 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01229 -0.00401 36 3S -0.00304 -0.00002 -0.01089 0.00000 0.00000 37 3PX -0.00158 -0.00015 0.00415 0.00000 0.00000 38 3PY -0.00422 0.00025 0.00426 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00528 -0.00234 40 4XX -0.00043 -0.00042 0.00008 0.00000 0.00000 41 4YY 0.00088 0.00002 -0.00039 0.00000 0.00000 42 4ZZ -0.00031 0.00022 0.00058 0.00000 0.00000 43 4XY 0.00027 0.00036 0.00032 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00100 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00023 -0.00016 46 4 N 1S -0.00415 0.00142 -0.00906 0.00000 0.00000 47 2S 0.00784 -0.00308 0.01901 0.00000 0.00000 48 2PX 0.00481 -0.00680 0.01426 0.00000 0.00000 49 2PY -0.02095 -0.00505 -0.00553 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01429 -0.00966 51 3S 0.02076 0.00130 0.02545 0.00000 0.00000 52 3PX 0.00292 -0.00110 0.00547 0.00000 0.00000 53 3PY -0.01149 -0.00159 -0.00378 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00811 -0.00549 55 4XX -0.00095 -0.00026 -0.00102 0.00000 0.00000 56 4YY -0.00110 -0.00038 -0.00045 0.00000 0.00000 57 4ZZ 0.00026 0.00023 -0.00019 0.00000 0.00000 58 4XY 0.00011 -0.00085 0.00085 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00017 60 4YZ 0.00000 0.00000 0.00000 -0.00099 -0.00063 61 5 H 1S 0.00287 -0.00044 -0.01001 0.00000 -0.00001 62 2S 0.00222 0.00015 -0.00477 0.00000 0.00000 63 6 H 1S 0.00359 0.00010 0.00446 -0.00168 -0.00757 64 2S 0.00007 0.00041 0.00384 -0.00268 -0.00702 65 7 H 1S 0.00359 0.00009 0.00445 0.00168 0.00757 66 2S 0.00007 0.00041 0.00383 0.00268 0.00703 67 8 H 1S 0.00765 -0.00038 -0.00725 0.00000 0.00000 68 2S 0.00877 0.00033 -0.00164 0.00000 0.00000 69 9 H 1S -0.00267 0.00006 0.00134 0.00714 -0.00127 70 2S -0.00154 0.00045 0.00336 0.00684 0.00020 71 10 H 1S -0.00267 0.00006 0.00134 -0.00714 0.00127 72 2S -0.00154 0.00045 0.00336 -0.00684 -0.00020 73 11 O 1S 0.00070 -0.00057 0.00039 0.00000 0.00000 74 2S -0.00241 0.00112 -0.00164 0.00000 0.00000 75 2PX -0.00630 0.00122 -0.00263 0.00000 0.00000 76 2PY 0.00700 -0.00124 0.00776 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00870 -0.00369 78 3S 0.00064 0.00049 -0.00212 0.00000 0.00000 79 3PX -0.00271 0.00073 -0.00220 0.00000 0.00000 80 3PY 0.00571 -0.00024 0.00566 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 -0.00474 -0.00157 82 4XX -0.00072 -0.00013 0.00032 0.00000 0.00000 83 4YY 0.00021 0.00016 -0.00013 0.00000 0.00000 84 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 85 4XY -0.00007 -0.00016 -0.00015 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00082 -0.00045 87 4YZ 0.00000 0.00000 0.00000 0.00033 0.00020 31 32 33 34 35 31 3 C 1S 2.04970 32 2S -0.05523 0.30841 33 2PX -0.01222 0.01754 0.36114 34 2PY 0.00876 -0.01531 0.04327 0.41459 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42380 36 3S -0.16691 0.26998 0.04177 -0.03149 0.00001 37 3PX -0.01257 0.02409 0.13638 0.02911 0.00000 38 3PY 0.00569 -0.01324 0.04233 0.19332 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.18458 40 4XX -0.01695 -0.00285 -0.01251 0.01295 0.00000 41 4YY -0.01819 -0.00088 -0.00676 -0.02206 0.00000 42 4ZZ -0.01869 -0.00005 0.01985 0.00822 0.00001 43 4XY -0.00177 0.00317 0.01550 -0.01163 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02167 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01111 46 4 N 1S -0.00552 0.01139 -0.02107 -0.00594 0.00000 47 2S 0.01227 -0.02562 0.05029 0.01532 0.00000 48 2PX 0.01488 -0.03395 0.06386 -0.00474 0.00000 49 2PY -0.00481 0.01502 0.00544 -0.02603 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.03226 51 3S 0.01953 -0.04375 0.09622 0.04017 -0.00001 52 3PX 0.00643 -0.00935 0.01369 -0.00081 -0.00001 53 3PY -0.00472 0.01153 0.00377 -0.00962 -0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02498 55 4XX -0.00206 0.00463 -0.01302 0.00080 0.00000 56 4YY 0.00037 -0.00080 0.00395 -0.00427 0.00000 57 4ZZ -0.00005 -0.00044 0.00058 0.00159 0.00000 58 4XY 0.00197 -0.00387 0.00751 -0.00153 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 61 5 H 1S -0.00771 0.01750 -0.02282 0.02467 0.00000 62 2S -0.00576 0.01432 -0.02853 0.04824 0.00000 63 6 H 1S 0.00244 -0.00546 0.00143 -0.01014 0.00831 64 2S -0.00051 -0.00001 0.00346 -0.00060 -0.00684 65 7 H 1S 0.00244 -0.00544 0.00142 -0.01012 -0.00831 66 2S -0.00052 0.00000 0.00344 -0.00058 0.00683 67 8 H 1S -0.05518 0.10841 -0.05436 -0.26750 -0.00002 68 2S -0.00786 0.02374 -0.03407 -0.19202 -0.00002 69 9 H 1S -0.05500 0.10679 0.13453 0.07064 0.22190 70 2S -0.00835 0.02634 0.10196 0.05958 0.18840 71 10 H 1S -0.05500 0.10679 0.13457 0.07067 -0.22187 72 2S -0.00835 0.02634 0.10199 0.05960 -0.18838 73 11 O 1S 0.00092 -0.00231 0.00618 0.00067 0.00000 74 2S -0.00278 0.00672 -0.01721 -0.00050 0.00000 75 2PX -0.01313 0.03074 -0.06648 0.01929 0.00000 76 2PY 0.00213 -0.00732 -0.00672 0.02732 0.00000 77 2PZ 0.00000 0.00000 0.00001 0.00000 0.01527 78 3S -0.00069 0.00532 -0.02774 -0.00917 0.00000 79 3PX -0.00900 0.02134 -0.05243 0.01163 0.00000 80 3PY 0.00018 -0.00388 -0.00655 0.02264 0.00000 81 3PZ 0.00000 0.00000 0.00001 0.00000 0.01534 82 4XX -0.00052 0.00122 -0.00098 0.00119 0.00000 83 4YY 0.00022 -0.00064 0.00071 0.00028 0.00000 84 4ZZ 0.00004 -0.00039 -0.00014 0.00066 0.00000 85 4XY -0.00021 0.00007 0.00006 0.00005 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00078 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 37 38 39 40 36 3S 0.26516 37 3PX 0.02358 0.05947 38 3PY -0.01600 0.01697 0.09647 39 3PZ 0.00000 0.00000 0.00000 0.08198 40 4XX -0.00419 -0.00337 0.00486 0.00000 0.00137 41 4YY 0.00031 -0.00373 -0.01022 0.00000 -0.00055 42 4ZZ 0.00277 0.00760 0.00499 0.00000 -0.00031 43 4XY 0.00566 0.00514 -0.00409 0.00000 -0.00097 44 4XZ 0.00000 0.00000 0.00000 0.00852 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00508 0.00000 46 4 N 1S 0.02254 -0.00607 -0.01199 0.00000 -0.00094 47 2S -0.04817 0.01691 0.02551 0.00000 0.00185 48 2PX -0.06239 0.03874 0.01028 0.00000 0.00507 49 2PY 0.05428 0.02627 -0.03756 -0.00001 0.00233 50 2PZ -0.00001 0.00000 -0.00001 -0.01522 0.00000 51 3S -0.07287 0.00731 0.06630 0.00001 -0.00274 52 3PX -0.01448 0.00260 0.00924 0.00000 0.00080 53 3PY 0.03383 0.01391 -0.01911 -0.00001 0.00104 54 3PZ -0.00001 0.00000 0.00000 -0.01165 0.00000 55 4XX 0.00192 -0.00128 -0.00398 0.00000 0.00094 56 4YY 0.00312 0.00176 -0.00231 0.00000 -0.00031 57 4ZZ -0.00042 -0.00045 0.00120 0.00000 -0.00012 58 4XY -0.00795 0.00650 -0.00217 0.00000 0.00054 59 4XZ 0.00000 0.00000 0.00000 0.00169 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00000 61 5 H 1S 0.03776 -0.01684 0.01140 0.00001 0.00114 62 2S 0.02565 -0.02250 0.03145 0.00001 0.00171 63 6 H 1S -0.00621 -0.00121 -0.00354 0.01374 0.00023 64 2S -0.00005 0.00186 0.00069 0.00707 0.00062 65 7 H 1S -0.00619 -0.00122 -0.00353 -0.01374 0.00024 66 2S -0.00003 0.00186 0.00070 -0.00708 0.00062 67 8 H 1S 0.10424 -0.02472 -0.12699 -0.00001 -0.00810 68 2S 0.02163 -0.02377 -0.08384 0.00000 -0.00671 69 9 H 1S 0.10180 0.05911 0.03823 0.09453 -0.00276 70 2S 0.02634 0.04245 0.03293 0.07700 -0.00157 71 10 H 1S 0.10180 0.05912 0.03824 -0.09452 -0.00276 72 2S 0.02634 0.04246 0.03293 -0.07699 -0.00157 73 11 O 1S -0.00143 0.00121 0.00171 0.00000 -0.00031 74 2S 0.00408 -0.00191 -0.00552 0.00000 0.00066 75 2PX 0.07377 -0.05027 0.02024 -0.00001 -0.00220 76 2PY 0.01086 -0.03975 0.06040 0.00001 -0.00160 77 2PZ -0.00002 0.00001 -0.00001 -0.01448 0.00000 78 3S -0.00734 -0.00542 -0.00604 0.00000 0.00164 79 3PX 0.04662 -0.03790 0.01512 0.00000 -0.00118 80 3PY 0.00805 -0.03070 0.04472 0.00001 -0.00159 81 3PZ -0.00001 0.00001 0.00000 -0.00858 0.00000 82 4XX 0.00423 -0.00128 0.00119 0.00000 -0.00005 83 4YY -0.00160 0.00070 -0.00071 0.00000 -0.00005 84 4ZZ -0.00079 0.00031 -0.00002 0.00000 0.00008 85 4XY 0.00090 -0.00036 0.00084 0.00000 0.00005 86 4XZ 0.00000 0.00000 0.00000 -0.00121 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00038 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00058 0.00137 43 4XY 0.00023 0.00071 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00226 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00041 46 4 N 1S 0.00068 -0.00113 -0.00151 0.00000 0.00000 47 2S -0.00207 0.00291 0.00360 0.00000 0.00000 48 2PX -0.00468 0.00225 0.00409 0.00000 0.00000 49 2PY -0.00449 0.00260 0.00165 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01006 0.00108 51 3S 0.00121 0.00408 0.00463 0.00000 0.00000 52 3PX -0.00050 0.00042 0.00130 0.00000 0.00000 53 3PY -0.00279 0.00151 0.00102 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00540 0.00019 55 4XX -0.00048 -0.00057 -0.00054 0.00000 0.00000 56 4YY 0.00017 0.00026 0.00016 0.00000 0.00000 57 4ZZ 0.00005 -0.00001 -0.00006 0.00000 0.00000 58 4XY -0.00057 0.00028 0.00031 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00156 0.00052 60 4YZ 0.00000 0.00000 0.00000 -0.00075 0.00013 61 5 H 1S -0.00343 0.00010 0.00032 0.00000 0.00000 62 2S -0.00272 -0.00045 -0.00122 0.00000 0.00000 63 6 H 1S 0.00044 -0.00015 0.00092 -0.00202 0.00008 64 2S -0.00055 0.00024 0.00082 -0.00454 0.00037 65 7 H 1S 0.00043 -0.00015 0.00092 0.00202 -0.00008 66 2S -0.00055 0.00024 0.00082 0.00455 -0.00037 67 8 H 1S 0.01523 -0.00685 0.00652 0.00000 0.00000 68 2S 0.01259 -0.00518 0.00403 0.00000 0.00000 69 9 H 1S -0.00583 0.00827 0.00476 0.01375 0.00507 70 2S -0.00482 0.00624 0.00313 0.01475 0.00338 71 10 H 1S -0.00583 0.00826 0.00477 -0.01375 -0.00507 72 2S -0.00482 0.00624 0.00314 -0.01475 -0.00338 73 11 O 1S 0.00001 0.00024 0.00016 0.00000 0.00000 74 2S -0.00007 -0.00041 -0.00065 0.00000 0.00000 75 2PX 0.00330 -0.00158 -0.00294 0.00000 0.00000 76 2PY 0.00414 -0.00104 -0.00108 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.01252 -0.00397 78 3S 0.00048 -0.00184 -0.00109 0.00000 0.00000 79 3PX 0.00264 -0.00183 -0.00240 0.00000 0.00000 80 3PY 0.00338 -0.00079 -0.00101 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.01016 -0.00295 82 4XX -0.00002 0.00013 0.00002 0.00000 0.00000 83 4YY -0.00004 0.00002 0.00000 0.00000 0.00000 84 4ZZ -0.00007 -0.00002 -0.00004 0.00000 0.00000 85 4XY 0.00000 -0.00003 -0.00001 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00012 87 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00006 46 47 48 49 50 46 4 N 1S 2.07037 47 2S -0.14899 0.48250 48 2PX -0.00786 0.01112 0.43989 49 2PY 0.06499 -0.10646 -0.04831 0.63932 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.38228 51 3S -0.25001 0.55512 0.04876 -0.48706 0.00004 52 3PX -0.02297 0.04718 0.09984 -0.04065 0.00001 53 3PY 0.04171 -0.07778 -0.03531 0.32247 0.00000 54 3PZ 0.00000 0.00000 0.00001 -0.00001 0.21235 55 4XX -0.01142 -0.00697 -0.00921 0.01725 0.00000 56 4YY -0.00706 -0.01786 0.00245 0.04056 0.00000 57 4ZZ -0.01113 -0.01156 0.00404 -0.01244 0.00000 58 4XY 0.00050 -0.00102 0.03438 0.00222 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00578 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.02694 61 5 H 1S 0.00212 -0.00719 -0.01655 -0.02919 0.00003 62 2S -0.00802 0.01052 0.01633 -0.07853 0.00000 63 6 H 1S -0.00153 0.00646 0.01511 0.02159 0.03636 64 2S 0.00014 0.00300 0.01894 0.03763 0.05274 65 7 H 1S -0.00153 0.00645 0.01508 0.02156 -0.03639 66 2S 0.00015 0.00299 0.01889 0.03761 -0.05276 67 8 H 1S 0.00670 -0.01802 -0.02272 -0.00221 0.00001 68 2S -0.01026 0.01489 -0.00374 -0.07180 0.00001 69 9 H 1S -0.00466 0.01199 0.01603 0.00697 -0.03245 70 2S -0.00784 0.01852 0.02609 -0.00227 -0.04293 71 10 H 1S -0.00466 0.01200 0.01605 0.00697 0.03244 72 2S -0.00784 0.01853 0.02611 -0.00227 0.04293 73 11 O 1S 0.00333 0.00129 0.03558 -0.02544 0.00000 74 2S -0.00385 -0.00425 -0.09575 0.07630 0.00000 75 2PX -0.07190 0.17201 -0.28935 0.21621 0.00001 76 2PY 0.01166 -0.04656 0.22556 -0.09886 0.00000 77 2PZ 0.00000 -0.00001 0.00002 0.00001 0.30116 78 3S 0.04251 -0.12393 0.04040 -0.00013 -0.00001 79 3PX -0.02996 0.06834 -0.14398 0.10137 0.00000 80 3PY -0.00815 0.00508 0.11604 -0.09722 0.00000 81 3PZ 0.00000 0.00000 0.00001 0.00001 0.17704 82 4XX -0.00920 0.01975 -0.01610 0.02601 0.00000 83 4YY -0.00187 0.00497 -0.00734 -0.01039 0.00000 84 4ZZ 0.00246 -0.00408 0.00281 -0.00128 0.00000 85 4XY 0.00845 -0.01756 0.01733 0.00352 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.02427 87 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01006 51 52 53 54 55 51 3S 0.91876 52 3PX 0.08412 0.03616 53 3PY -0.26890 -0.02882 0.16947 54 3PZ 0.00002 0.00001 0.00000 0.11862 55 4XX -0.03125 -0.00603 0.00986 0.00000 0.00428 56 4YY -0.03567 -0.00056 0.01955 0.00000 -0.00054 57 4ZZ -0.00221 0.00033 -0.00524 0.00000 -0.00049 58 4XY -0.00678 0.00335 0.00197 0.00000 0.00086 59 4XZ 0.00000 0.00000 0.00000 -0.00408 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01485 0.00000 61 5 H 1S -0.00514 -0.00480 -0.01829 0.00002 0.00138 62 2S 0.06705 0.01705 -0.04785 0.00000 -0.00608 63 6 H 1S -0.00088 0.00992 0.01446 0.02437 0.00048 64 2S -0.01396 0.00828 0.02230 0.03206 0.00088 65 7 H 1S -0.00091 0.00990 0.01444 -0.02439 0.00048 66 2S -0.01400 0.00825 0.02229 -0.03207 0.00089 67 8 H 1S -0.02444 -0.00290 -0.00331 0.00000 0.00014 68 2S 0.06791 0.00982 -0.04241 0.00000 -0.00656 69 9 H 1S 0.02127 0.00251 0.00587 -0.02064 -0.00227 70 2S 0.02983 0.00543 -0.00004 -0.02491 -0.00224 71 10 H 1S 0.02129 0.00251 0.00588 0.02064 -0.00227 72 2S 0.02985 0.00544 -0.00004 0.02491 -0.00224 73 11 O 1S 0.05181 -0.00043 0.00087 0.00000 -0.00865 74 2S -0.14376 0.00499 0.00584 0.00000 0.01862 75 2PX 0.14946 -0.03116 0.10213 0.00000 -0.01532 76 2PY 0.15120 0.11650 -0.08596 0.00001 -0.04335 77 2PZ 0.00000 0.00001 0.00001 0.17556 0.00000 78 3S -0.23542 0.03814 -0.03987 0.00000 0.01721 79 3PX 0.07897 -0.00892 0.04547 0.00000 -0.01235 80 3PY 0.16111 0.07548 -0.07413 0.00001 -0.03065 81 3PZ 0.00000 0.00000 0.00001 0.10423 0.00000 82 4XX 0.01177 -0.00145 0.01237 0.00000 -0.00079 83 4YY 0.00866 -0.00340 -0.00365 0.00000 0.00067 84 4ZZ -0.00345 -0.00044 0.00020 0.00000 0.00013 85 4XY -0.01633 0.00395 0.00125 0.00000 -0.00106 86 4XZ 0.00000 0.00000 0.00000 0.01380 0.00000 87 4YZ 0.00000 0.00000 0.00000 -0.00575 0.00000 56 57 58 59 60 56 4YY 0.00407 57 4ZZ -0.00026 0.00084 58 4XY -0.00020 0.00022 0.00474 59 4XZ 0.00000 0.00000 0.00000 0.00302 60 4YZ 0.00000 0.00000 0.00000 -0.00029 0.00192 61 5 H 1S -0.00212 0.00007 -0.00069 0.00000 0.00000 62 2S -0.00214 0.00134 -0.00482 0.00001 0.00000 63 6 H 1S -0.00005 0.00005 -0.00029 0.00339 0.00148 64 2S 0.00109 -0.00032 -0.00001 0.00543 0.00292 65 7 H 1S -0.00005 0.00005 -0.00029 -0.00340 -0.00148 66 2S 0.00109 -0.00032 -0.00001 -0.00544 -0.00292 67 8 H 1S 0.00151 -0.00078 -0.00271 0.00000 0.00000 68 2S -0.00086 0.00063 -0.00353 0.00000 0.00000 69 9 H 1S 0.00039 0.00018 0.00167 -0.00343 -0.00208 70 2S -0.00024 0.00024 0.00279 -0.00751 -0.00298 71 10 H 1S 0.00039 0.00018 0.00167 0.00343 0.00208 72 2S -0.00024 0.00024 0.00279 0.00751 0.00298 73 11 O 1S -0.00040 0.00340 0.00943 0.00000 0.00000 74 2S 0.00156 -0.00712 -0.01908 0.00000 0.00000 75 2PX 0.01691 -0.00958 -0.03451 0.00000 0.00000 76 2PY 0.01978 0.00642 -0.01589 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.03688 0.02012 78 3S 0.00215 -0.00212 -0.01356 0.00000 0.00000 79 3PX 0.01104 -0.00388 -0.02112 0.00000 0.00000 80 3PY 0.01068 0.00386 -0.01434 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 -0.02605 0.01169 82 4XX 0.00161 -0.00110 -0.00179 0.00000 0.00000 83 4YY -0.00144 0.00009 0.00050 0.00000 0.00000 84 4ZZ -0.00014 0.00021 0.00054 0.00000 0.00000 85 4XY 0.00141 0.00055 0.00058 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00161 0.00167 87 4YZ 0.00000 0.00000 0.00000 0.00073 -0.00069 61 62 63 64 65 61 5 H 1S 0.20687 62 2S 0.12452 0.10836 63 6 H 1S -0.02154 -0.03217 0.21245 64 2S -0.03865 -0.03172 0.15781 0.13346 65 7 H 1S -0.02154 -0.03219 -0.02690 -0.05179 0.21245 66 2S -0.03865 -0.03175 -0.05179 -0.05882 0.15781 67 8 H 1S -0.01226 -0.02116 0.00358 -0.00174 0.00357 68 2S -0.02242 -0.01036 0.00152 -0.00485 0.00150 69 9 H 1S 0.00339 0.00268 -0.00445 -0.01163 0.00042 70 2S -0.00222 -0.00207 -0.01433 -0.02587 0.01830 71 10 H 1S 0.00340 0.00270 0.00042 0.01578 -0.00445 72 2S -0.00220 -0.00202 0.01829 0.03246 -0.01434 73 11 O 1S 0.00346 -0.00542 -0.00166 -0.00296 -0.00166 74 2S -0.01142 0.00224 0.00484 0.00826 0.00484 75 2PX 0.00456 0.02470 0.00081 0.00424 0.00081 76 2PY -0.00666 0.12678 0.00126 0.00626 0.00124 77 2PZ -0.00002 -0.00009 -0.02897 -0.03978 0.02899 78 3S -0.00699 0.02791 0.00706 0.00930 0.00705 79 3PX 0.00656 0.02947 -0.00007 0.00163 -0.00007 80 3PY -0.00502 0.08844 -0.00125 0.00126 -0.00126 81 3PZ -0.00002 -0.00007 -0.02628 -0.03561 0.02629 82 4XX -0.00154 -0.00083 0.00092 0.00153 0.00092 83 4YY 0.00140 -0.00219 -0.00078 -0.00133 -0.00078 84 4ZZ -0.00159 -0.00165 0.00038 0.00044 0.00038 85 4XY 0.00099 0.00392 -0.00011 0.00035 -0.00011 86 4XZ 0.00000 0.00000 -0.00014 0.00003 0.00014 87 4YZ 0.00000 0.00000 -0.00024 -0.00019 0.00024 66 67 68 69 70 66 2S 0.13346 67 8 H 1S -0.00176 0.21012 68 2S -0.00487 0.13784 0.11361 69 9 H 1S 0.01578 -0.02180 -0.03368 0.21376 70 2S 0.03247 -0.03876 -0.03174 0.16209 0.14442 71 10 H 1S -0.01163 -0.02180 -0.03368 -0.02868 -0.05692 72 2S -0.02588 -0.03875 -0.03173 -0.05692 -0.07058 73 11 O 1S -0.00296 -0.00119 0.00133 0.00128 0.00086 74 2S 0.00825 0.00226 -0.00731 -0.00344 -0.00276 75 2PX 0.00424 0.01498 0.01358 -0.01414 -0.02628 76 2PY 0.00618 0.00189 0.06609 -0.00342 -0.00533 77 2PZ 0.03983 -0.00001 -0.00002 0.03528 0.07180 78 3S 0.00929 0.00844 0.00535 -0.00775 -0.00389 79 3PX 0.00162 0.01284 0.01604 -0.01196 -0.01917 80 3PY 0.00121 0.00186 0.05005 -0.00283 -0.00453 81 3PZ 0.03564 -0.00001 -0.00001 0.02942 0.05694 82 4XX 0.00153 -0.00010 -0.00085 0.00012 -0.00069 83 4YY -0.00132 -0.00053 -0.00072 0.00002 0.00028 84 4ZZ 0.00044 -0.00070 -0.00079 -0.00003 0.00013 85 4XY 0.00035 -0.00003 0.00054 0.00015 0.00000 86 4XZ -0.00003 0.00000 0.00000 0.00013 0.00123 87 4YZ 0.00019 0.00000 0.00000 -0.00027 -0.00077 71 72 73 74 75 71 10 H 1S 0.21376 72 2S 0.16208 0.14442 73 11 O 1S 0.00128 0.00086 2.07956 74 2S -0.00345 -0.00277 -0.18581 0.52447 75 2PX -0.01415 -0.02630 0.04431 -0.08000 0.59070 76 2PY -0.00343 -0.00534 -0.02008 0.01915 0.12638 77 2PZ -0.03527 -0.07178 0.00000 0.00001 0.00000 78 3S -0.00776 -0.00389 -0.25632 0.60980 -0.26898 79 3PX -0.01197 -0.01919 0.02667 -0.04850 0.33373 80 3PY -0.00284 -0.00454 -0.01305 0.01091 0.12243 81 3PZ -0.02941 -0.05693 0.00000 0.00000 0.00000 82 4XX 0.00012 -0.00069 -0.01136 -0.00696 0.04436 83 4YY 0.00002 0.00028 -0.01065 -0.01034 -0.00400 84 4ZZ -0.00003 0.00013 -0.01309 -0.00608 -0.00507 85 4XY 0.00015 0.00000 -0.00026 -0.00130 -0.00916 86 4XZ -0.00013 -0.00123 0.00000 0.00000 0.00000 87 4YZ 0.00027 0.00077 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.79693 77 2PZ -0.00001 0.59895 78 3S 0.17085 0.00001 0.81627 79 3PX 0.14922 0.00000 -0.13333 0.19833 80 3PY 0.53049 0.00000 0.09518 0.11994 0.36048 81 3PZ 0.00000 0.40123 0.00000 0.00000 0.00000 82 4XX 0.00408 0.00000 -0.02321 0.02379 0.00501 83 4YY -0.02391 0.00000 -0.01601 -0.00440 -0.01492 84 4ZZ -0.00357 0.00000 -0.00523 -0.00293 -0.00288 85 4XY 0.02807 0.00000 0.01004 -0.00175 0.01633 86 4XZ 0.00000 0.03308 0.00000 0.00000 0.00000 87 4YZ 0.00000 -0.01431 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.27144 82 4XX 0.00000 0.00391 83 4YY 0.00000 -0.00021 0.00126 84 4ZZ 0.00000 -0.00026 0.00031 0.00029 85 4XY 0.00000 -0.00085 -0.00105 0.00010 0.00183 86 4XZ 0.02135 0.00000 0.00000 0.00000 0.00000 87 4YZ -0.00928 0.00000 0.00000 0.00000 0.00000 86 87 86 4XZ 0.00208 87 4YZ -0.00088 0.00038 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04954 2 2S -0.01194 0.30617 3 2PX 0.00000 0.00000 0.44716 4 2PY 0.00000 0.00000 0.00000 0.33537 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42009 6 3S -0.03064 0.21743 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12758 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07614 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10513 10 4XX -0.00154 0.00101 0.00000 0.00000 0.00000 11 4YY -0.00125 -0.00361 0.00000 0.00000 0.00000 12 4ZZ -0.00149 0.00020 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 N 1S 0.00000 -0.00016 0.00000 -0.00123 0.00000 17 2S -0.00007 0.00365 -0.00002 0.02359 0.00000 18 2PX 0.00000 0.00011 0.00125 0.00020 0.00000 19 2PY -0.00062 0.01885 0.00042 0.07487 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00150 21 3S 0.00006 0.00243 -0.00042 0.03341 0.00000 22 3PX -0.00001 0.00016 0.00154 0.00000 0.00000 23 3PY -0.00263 0.02493 0.00026 0.03990 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00104 25 4XX 0.00000 -0.00035 0.00000 -0.00083 0.00000 26 4YY -0.00023 0.00331 0.00005 0.00162 0.00000 27 4ZZ 0.00000 -0.00018 0.00000 -0.00040 0.00000 28 4XY 0.00000 0.00002 0.00221 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00008 -0.00017 0.00000 33 2PX 0.00000 -0.00006 -0.00004 -0.00037 0.00000 34 2PY 0.00000 -0.00017 -0.00014 -0.00043 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00004 -0.00075 -0.00153 -0.00279 0.00000 37 3PX 0.00000 -0.00005 -0.00017 -0.00198 0.00000 38 3PY 0.00013 -0.00179 -0.00040 -0.00208 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00076 40 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00001 0.00003 0.00007 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00003 -0.00003 0.00000 48 2PX 0.00000 -0.00002 -0.00002 -0.00012 0.00000 49 2PY 0.00000 -0.00011 -0.00003 -0.00058 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S -0.00002 0.00067 -0.00094 0.00294 0.00000 52 3PX 0.00000 -0.00006 -0.00007 -0.00093 0.00000 53 3PY 0.00013 -0.00244 -0.00063 -0.00693 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 55 4XX 0.00000 0.00000 0.00000 -0.00005 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00004 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00182 0.02989 0.09451 0.00611 0.00000 62 2S -0.00082 0.01240 0.04276 0.00201 0.00000 63 6 H 1S -0.00176 0.02886 0.02001 0.01207 0.06537 64 2S -0.00080 0.01285 0.01169 0.00642 0.03996 65 7 H 1S -0.00176 0.02886 0.01993 0.01208 0.06543 66 2S -0.00080 0.01285 0.01165 0.00642 0.04000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00010 0.00009 0.00045 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00003 -0.00005 0.00009 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00001 0.00003 -0.00005 0.00009 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 75 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 76 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00007 -0.00033 -0.00008 0.00000 79 3PX 0.00000 -0.00024 -0.00039 -0.00014 0.00000 80 3PY 0.00000 -0.00025 -0.00144 0.00068 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 82 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00000 83 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.26152 7 3PX 0.00000 0.11577 8 3PY 0.00000 0.00000 0.07969 9 3PZ 0.00000 0.00000 0.00000 0.08251 10 4XX 0.00271 0.00000 0.00000 0.00000 0.00160 11 4YY -0.00504 0.00000 0.00000 0.00000 -0.00035 12 4ZZ 0.00192 0.00000 0.00000 0.00000 -0.00001 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 N 1S 0.00070 0.00002 0.00028 0.00000 0.00000 17 2S -0.01125 -0.00017 -0.00402 0.00000 -0.00025 18 2PX 0.00014 0.00079 -0.00027 0.00000 0.00001 19 2PY 0.01525 0.00031 0.02282 0.00000 -0.00068 20 2PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 21 3S -0.04028 -0.00116 -0.03415 0.00000 -0.00178 22 3PX 0.00016 0.00070 -0.00040 0.00000 -0.00001 23 3PY 0.01810 0.00025 0.01204 0.00000 -0.00187 24 3PZ 0.00000 0.00000 0.00000 -0.00640 0.00000 25 4XX -0.00135 -0.00001 -0.00157 0.00000 0.00002 26 4YY 0.00425 0.00005 0.00181 0.00000 -0.00001 27 4ZZ 0.00006 0.00000 0.00011 0.00000 0.00000 28 4XY 0.00001 0.00142 -0.00002 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00087 0.00000 31 3 C 1S 0.00004 0.00009 0.00009 0.00000 0.00000 32 2S -0.00076 -0.00127 -0.00158 0.00000 0.00001 33 2PX -0.00089 -0.00030 -0.00278 0.00000 0.00000 34 2PY -0.00293 -0.00067 -0.00231 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 36 3S -0.00121 -0.00473 -0.00489 0.00000 0.00019 37 3PX 0.00025 -0.00007 -0.00140 0.00000 0.00009 38 3PY -0.00591 0.00058 -0.00009 0.00000 0.00025 39 3PZ 0.00000 0.00000 0.00000 -0.00257 0.00000 40 4XX -0.00016 -0.00003 -0.00042 0.00000 0.00000 41 4YY 0.00021 0.00023 0.00053 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 0.00004 0.00000 0.00000 43 4XY -0.00010 0.00000 -0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S -0.00003 0.00006 -0.00018 0.00000 0.00000 47 2S 0.00040 -0.00099 0.00189 0.00000 0.00000 48 2PX -0.00025 -0.00003 0.00025 0.00000 0.00000 49 2PY -0.00344 0.00040 -0.00956 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 51 3S 0.00885 -0.00583 0.02881 0.00000 0.00003 52 3PX 0.00033 0.00078 0.00256 0.00000 0.00001 53 3PY -0.01071 0.00100 -0.02054 0.00000 -0.00005 54 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 55 4XX -0.00013 0.00017 -0.00131 0.00000 0.00000 56 4YY -0.00035 -0.00010 -0.00013 0.00000 0.00000 57 4ZZ 0.00006 -0.00003 0.00020 0.00000 0.00000 58 4XY -0.00001 0.00000 -0.00023 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 5 H 1S 0.04100 0.06486 0.00488 0.00000 0.00656 62 2S 0.02208 0.04162 -0.00068 0.00000 0.00450 63 6 H 1S 0.03805 0.01404 0.00679 0.04091 -0.00035 64 2S 0.01901 0.01272 0.00517 0.03923 -0.00077 65 7 H 1S 0.03806 0.01399 0.00680 0.04096 -0.00035 66 2S 0.01902 0.01267 0.00518 0.03927 -0.00077 67 8 H 1S 0.00008 0.00001 0.00019 0.00000 0.00000 68 2S 0.00111 0.00059 0.00361 0.00000 -0.00001 69 9 H 1S -0.00007 -0.00011 0.00002 -0.00013 0.00000 70 2S 0.00007 0.00039 0.00019 0.00012 0.00000 71 10 H 1S -0.00007 -0.00011 0.00002 -0.00013 0.00000 72 2S 0.00007 0.00039 0.00019 0.00012 0.00000 73 11 O 1S 0.00002 0.00004 -0.00001 0.00000 0.00000 74 2S -0.00038 -0.00062 -0.00011 0.00000 0.00000 75 2PX -0.00044 -0.00032 0.00017 0.00000 0.00000 76 2PY -0.00026 -0.00233 0.00185 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00024 0.00000 78 3S -0.00117 -0.00339 0.00176 0.00000 0.00000 79 3PX -0.00200 -0.00158 0.00245 0.00000 0.00006 80 3PY -0.00112 -0.00943 0.00627 0.00000 0.00005 81 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000 82 4XX -0.00015 -0.00011 -0.00014 0.00000 0.00000 83 4YY 0.00009 0.00022 -0.00006 0.00000 0.00000 84 4ZZ -0.00001 -0.00003 -0.00003 0.00000 0.00000 85 4XY -0.00004 -0.00005 0.00006 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00250 12 4ZZ -0.00028 0.00137 13 4XY 0.00000 0.00000 0.00065 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 16 2 N 1S -0.00018 0.00000 0.00000 0.00000 0.00000 17 2S 0.00421 -0.00024 0.00004 0.00000 0.00000 18 2PX 0.00006 0.00000 0.00122 0.00000 0.00000 19 2PY 0.00640 -0.00071 0.00005 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00267 21 3S 0.00728 -0.00154 0.00002 0.00000 0.00000 22 3PX 0.00003 0.00001 0.00101 0.00000 0.00000 23 3PY 0.00404 -0.00217 0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00361 25 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00001 -0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00019 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 0.00000 0.00005 0.00000 0.00000 37 3PX -0.00025 0.00002 0.00005 0.00000 0.00000 38 3PY -0.00012 -0.00001 0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00011 0.00002 -0.00003 0.00000 0.00000 52 3PX -0.00012 0.00004 0.00001 0.00000 0.00000 53 3PY -0.00013 0.00015 0.00023 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00003 0.00013 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00115 -0.00078 0.00084 0.00000 0.00000 62 2S -0.00198 -0.00179 0.00017 0.00000 0.00000 63 6 H 1S -0.00108 0.00280 0.00042 0.00223 0.00163 64 2S -0.00157 0.00252 0.00008 0.00047 0.00042 65 7 H 1S -0.00108 0.00281 0.00042 0.00222 0.00163 66 2S -0.00157 0.00252 0.00008 0.00047 0.00042 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 0.00001 -0.00004 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00002 0.00001 -0.00004 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00002 0.00000 0.00000 79 3PX -0.00007 0.00000 -0.00003 0.00000 0.00000 80 3PY -0.00003 -0.00001 0.00001 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.05894 17 2S -0.02690 0.41271 18 2PX 0.00000 0.00000 0.48437 19 2PY 0.00000 0.00000 0.00000 0.48297 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.66745 21 3S -0.03710 0.37948 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11351 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10858 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.25653 25 4XX -0.00087 0.00017 0.00000 0.00000 0.00000 26 4YY -0.00080 -0.00189 0.00000 0.00000 0.00000 27 4ZZ -0.00047 -0.01012 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00008 -0.00050 -0.00016 0.00000 32 2S -0.00017 0.00412 0.01482 0.00506 0.00000 33 2PX -0.00104 0.02026 0.04133 0.01741 0.00000 34 2PY -0.00028 0.00536 0.01822 0.00053 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00120 36 3S 0.00056 -0.00877 0.01149 0.00495 0.00000 37 3PX -0.00014 0.00164 0.00993 0.00532 0.00000 38 3PY 0.00005 -0.00066 0.00842 -0.00179 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00439 40 4XX -0.00009 0.00222 0.00172 0.00233 0.00000 41 4YY 0.00000 -0.00008 0.00005 -0.00012 0.00000 42 4ZZ 0.00000 -0.00025 -0.00060 -0.00013 0.00000 43 4XY -0.00009 0.00177 0.00308 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00238 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 46 4 N 1S 0.00000 -0.00002 -0.00041 -0.00018 0.00000 47 2S -0.00004 0.00101 0.01209 0.00587 0.00000 48 2PX -0.00054 0.01312 0.02712 0.02029 0.00000 49 2PY -0.00047 0.01230 0.02960 0.00585 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01163 51 3S 0.00244 -0.03474 -0.00532 -0.00748 0.00000 52 3PX 0.00004 -0.00124 0.00251 0.00687 0.00000 53 3PY -0.00128 0.01422 0.01892 -0.00335 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01923 55 4XX -0.00016 0.00300 -0.00031 0.00394 0.00000 56 4YY -0.00005 0.00105 0.00291 -0.00017 0.00000 57 4ZZ 0.00000 -0.00026 -0.00042 -0.00019 0.00000 58 4XY -0.00030 0.00403 0.00568 0.00098 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00415 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00152 61 5 H 1S 0.00000 -0.00008 -0.00009 -0.00024 0.00000 62 2S 0.00019 -0.00314 -0.00287 -0.00212 0.00000 63 6 H 1S 0.00000 -0.00008 -0.00001 -0.00020 -0.00013 64 2S 0.00010 -0.00164 -0.00017 -0.00325 -0.00276 65 7 H 1S 0.00000 -0.00008 -0.00001 -0.00020 -0.00013 66 2S 0.00010 -0.00164 -0.00017 -0.00325 -0.00277 67 8 H 1S 0.00000 -0.00008 -0.00010 -0.00023 0.00000 68 2S 0.00017 -0.00278 -0.00047 -0.00540 0.00000 69 9 H 1S 0.00000 -0.00007 -0.00020 -0.00001 -0.00015 70 2S 0.00010 -0.00178 -0.00317 -0.00019 -0.00364 71 10 H 1S 0.00000 -0.00007 -0.00020 -0.00001 -0.00015 72 2S 0.00010 -0.00178 -0.00317 -0.00019 -0.00364 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 75 2PX 0.00000 -0.00011 -0.00048 -0.00002 0.00000 76 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 78 3S -0.00001 0.00022 -0.00123 0.00010 0.00000 79 3PX 0.00020 -0.00417 -0.01002 -0.00029 0.00000 80 3PY 0.00003 -0.00060 -0.00098 0.00076 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00380 82 4XX 0.00000 -0.00001 0.00008 0.00001 0.00000 83 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.69972 22 3PX 0.00000 0.10542 23 3PY 0.00000 0.00000 0.09607 24 3PZ 0.00000 0.00000 0.00000 0.37209 25 4XX -0.00062 0.00000 0.00000 0.00000 0.00147 26 4YY -0.00642 0.00000 0.00000 0.00000 -0.00026 27 4ZZ -0.01097 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00017 -0.00193 -0.00061 0.00000 -0.00013 32 2S 0.00485 0.01853 0.00589 0.00000 0.00193 33 2PX 0.03223 0.01959 0.00932 0.00000 -0.00093 34 2PY 0.00694 0.01368 -0.00304 0.00000 0.00184 35 2PZ 0.00000 0.00000 0.00000 -0.00278 0.00000 36 3S -0.02839 0.01193 0.00523 0.00000 0.00279 37 3PX -0.00508 0.00222 0.00277 0.00000 -0.00074 38 3PY -0.00828 0.00850 -0.00368 0.00000 0.00111 39 3PZ 0.00000 0.00000 0.00000 0.00524 0.00000 40 4XX 0.00418 0.00141 0.00168 0.00000 0.00006 41 4YY -0.00072 0.00016 -0.00064 0.00000 -0.00016 42 4ZZ -0.00147 -0.00188 -0.00024 0.00000 0.00004 43 4XY 0.00133 0.00061 0.00000 0.00000 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00330 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00051 0.00000 46 4 N 1S 0.00277 0.00049 -0.00006 0.00000 -0.00009 47 2S -0.03443 -0.00371 0.00147 0.00000 0.00150 48 2PX 0.01595 0.00792 0.01691 0.00000 -0.00070 49 2PY 0.03121 0.02188 -0.00186 0.00000 0.00383 50 2PZ 0.00000 0.00000 0.00000 0.02511 0.00000 51 3S -0.20231 -0.03807 -0.01588 0.00000 -0.00043 52 3PX -0.01971 -0.00065 0.00640 0.00000 -0.00008 53 3PY 0.04415 0.01928 -0.00718 0.00000 0.00290 54 3PZ 0.00000 0.00000 0.00000 0.03569 0.00000 55 4XX 0.01001 0.00001 0.00289 0.00000 0.00004 56 4YY 0.00330 0.00380 -0.00047 0.00000 0.00026 57 4ZZ -0.00114 -0.00063 -0.00016 0.00000 -0.00006 58 4XY 0.00340 0.00060 -0.00029 0.00000 -0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00441 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00131 0.00000 61 5 H 1S -0.00172 -0.00085 -0.00173 0.00000 0.00001 62 2S -0.02032 -0.00631 -0.00328 0.00000 0.00011 63 6 H 1S -0.00204 -0.00017 -0.00221 -0.00286 0.00000 64 2S -0.00554 -0.00057 -0.00713 -0.01158 0.00008 65 7 H 1S -0.00204 -0.00017 -0.00221 -0.00286 0.00000 66 2S -0.00553 -0.00056 -0.00714 -0.01159 0.00008 67 8 H 1S -0.00199 -0.00091 -0.00272 0.00000 -0.00003 68 2S -0.01709 -0.00017 -0.01206 0.00000 -0.00057 69 9 H 1S -0.00181 -0.00251 0.00006 -0.00336 0.00009 70 2S -0.00584 -0.00726 0.00002 -0.01518 0.00033 71 10 H 1S -0.00181 -0.00251 0.00006 -0.00336 0.00009 72 2S -0.00584 -0.00726 0.00002 -0.01517 0.00033 73 11 O 1S -0.00003 -0.00005 -0.00001 0.00000 0.00000 74 2S 0.00104 0.00050 0.00012 0.00000 0.00001 75 2PX -0.00747 -0.00763 -0.00078 0.00000 0.00020 76 2PY -0.00103 -0.00027 0.00039 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00441 0.00000 78 3S 0.00676 0.00514 0.00095 0.00000 -0.00025 79 3PX -0.03309 -0.02046 -0.00198 0.00000 0.00161 80 3PY -0.00530 -0.00161 0.00328 0.00000 0.00002 81 3PZ 0.00000 0.00000 0.00000 -0.02272 0.00000 82 4XX -0.00086 -0.00023 -0.00007 0.00000 0.00009 83 4YY 0.00007 -0.00026 -0.00001 0.00000 0.00000 84 4ZZ 0.00012 0.00004 0.00001 0.00000 0.00000 85 4XY 0.00001 0.00008 -0.00011 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 4YY 0.00166 27 4ZZ 0.00003 0.00079 28 4XY 0.00000 0.00000 0.00206 29 4XZ 0.00000 0.00000 0.00000 0.00083 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 31 3 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 32 2S -0.00020 -0.00018 0.00145 0.00000 0.00000 33 2PX 0.00012 -0.00035 0.00219 0.00000 0.00000 34 2PY -0.00023 -0.00006 -0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00150 0.00026 36 3S -0.00074 -0.00001 0.00077 0.00000 0.00000 37 3PX 0.00063 0.00005 0.00018 0.00000 0.00000 38 3PY -0.00056 0.00005 0.00030 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00070 0.00017 40 4XX -0.00009 -0.00004 -0.00002 0.00000 0.00000 41 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 42 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 43 4XY -0.00001 -0.00003 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 N 1S -0.00006 0.00000 -0.00029 0.00000 0.00000 47 2S 0.00106 -0.00016 0.00375 0.00000 0.00000 48 2PX 0.00091 -0.00044 0.00304 0.00000 0.00000 49 2PY -0.00082 -0.00024 -0.00054 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00167 0.00082 51 3S 0.00563 0.00029 0.00273 0.00000 0.00000 52 3PX 0.00119 -0.00037 0.00026 0.00000 0.00000 53 3PY -0.00188 -0.00039 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00127 0.00062 55 4XX -0.00029 -0.00003 -0.00026 0.00000 0.00000 56 4YY -0.00007 -0.00003 -0.00004 0.00000 0.00000 57 4ZZ 0.00002 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00001 -0.00009 0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00018 0.00004 61 5 H 1S 0.00005 0.00000 0.00016 0.00000 0.00000 62 2S 0.00028 0.00001 0.00025 0.00000 0.00000 63 6 H 1S 0.00005 0.00000 0.00002 0.00000 0.00008 64 2S 0.00001 0.00004 0.00007 0.00003 0.00029 65 7 H 1S 0.00005 0.00000 0.00002 0.00000 0.00008 66 2S 0.00001 0.00004 0.00007 0.00003 0.00029 67 8 H 1S 0.00013 0.00000 0.00012 0.00000 0.00000 68 2S 0.00114 0.00003 0.00008 0.00000 0.00000 69 9 H 1S -0.00001 0.00000 -0.00001 0.00008 0.00000 70 2S -0.00012 0.00004 -0.00007 0.00028 0.00000 71 10 H 1S -0.00001 0.00000 -0.00001 0.00008 0.00000 72 2S -0.00012 0.00004 -0.00007 0.00028 0.00000 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX -0.00001 0.00000 -0.00001 0.00000 0.00000 76 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 78 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 79 3PX -0.00020 0.00005 -0.00005 0.00000 0.00000 80 3PY 0.00001 0.00000 -0.00022 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00020 0.00001 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04970 32 2S -0.01210 0.30841 33 2PX 0.00000 0.00000 0.36114 34 2PY 0.00000 0.00000 0.00000 0.41459 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42380 36 3S -0.03076 0.21930 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07770 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11015 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10516 40 4XX -0.00134 -0.00203 0.00000 0.00000 0.00000 41 4YY -0.00144 -0.00062 0.00000 0.00000 0.00000 42 4ZZ -0.00148 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00027 0.00000 0.00000 48 2PX 0.00000 -0.00015 -0.00068 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00007 -0.00191 -0.00570 -0.00010 0.00000 52 3PX 0.00009 -0.00120 -0.00205 0.00001 0.00000 53 3PY 0.00000 0.00006 -0.00003 -0.00027 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00072 55 4XX 0.00000 0.00005 0.00033 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00007 0.00015 0.00026 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2S 0.00000 0.00000 -0.00003 -0.00002 0.00007 65 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 66 2S 0.00000 0.00000 -0.00003 -0.00002 0.00007 67 8 H 1S -0.00179 0.02954 0.00368 0.09679 0.00000 68 2S -0.00072 0.01128 0.00167 0.05015 0.00000 69 9 H 1S -0.00174 0.02873 0.02614 0.00615 0.06568 70 2S -0.00076 0.01245 0.01443 0.00378 0.04062 71 10 H 1S -0.00174 0.02873 0.02615 0.00615 0.06566 72 2S -0.00076 0.01245 0.01444 0.00378 0.04061 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00003 0.00000 0.00000 79 3PX 0.00000 0.00004 0.00020 0.00001 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.26516 37 3PX 0.00000 0.05947 38 3PY 0.00000 0.00000 0.09647 39 3PZ 0.00000 0.00000 0.00000 0.08198 40 4XX -0.00264 0.00000 0.00000 0.00000 0.00137 41 4YY 0.00020 0.00000 0.00000 0.00000 -0.00018 42 4ZZ 0.00175 0.00000 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.00012 0.00012 0.00001 0.00000 0.00000 47 2S -0.00218 -0.00229 -0.00015 0.00000 0.00001 48 2PX -0.00297 -0.00462 -0.00007 0.00000 0.00005 49 2PY 0.00011 -0.00017 -0.00096 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00039 0.00000 51 3S -0.01098 -0.00225 -0.00089 0.00000 -0.00018 52 3PX -0.00398 -0.00107 -0.00023 0.00000 0.00014 53 3PY 0.00041 -0.00034 -0.00284 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00174 0.00000 55 4XX 0.00016 0.00026 0.00004 0.00000 0.00002 56 4YY 0.00012 -0.00021 0.00001 0.00000 0.00000 57 4ZZ -0.00002 0.00005 -0.00001 0.00000 0.00000 58 4XY -0.00003 -0.00006 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00009 0.00013 0.00009 0.00000 0.00000 62 2S 0.00085 0.00136 0.00190 0.00000 0.00001 63 6 H 1S -0.00009 0.00002 -0.00016 -0.00021 0.00000 64 2S 0.00000 -0.00011 0.00013 -0.00046 0.00001 65 7 H 1S -0.00009 0.00002 -0.00016 -0.00021 0.00000 66 2S 0.00000 -0.00011 0.00013 -0.00046 0.00001 67 8 H 1S 0.03922 0.00234 0.06427 0.00000 -0.00104 68 2S 0.01522 0.00255 0.04804 0.00000 -0.00237 69 9 H 1S 0.03808 0.01620 0.00469 0.03948 -0.00058 70 2S 0.01847 0.01321 0.00459 0.03650 -0.00058 71 10 H 1S 0.03808 0.01621 0.00470 0.03947 -0.00058 72 2S 0.01847 0.01321 0.00459 0.03649 -0.00058 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00001 0.00001 0.00000 0.00000 0.00000 75 2PX 0.00012 0.00035 0.00002 0.00000 0.00000 76 2PY 0.00000 -0.00004 0.00003 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 3S -0.00008 0.00019 -0.00003 0.00000 0.00000 79 3PX 0.00131 0.00311 0.00019 0.00000 0.00000 80 3PY -0.00003 -0.00039 0.00039 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 82 4XX 0.00002 0.00003 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00019 0.00137 43 4XY 0.00000 0.00000 0.00130 44 4XZ 0.00000 0.00000 0.00000 0.00226 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 46 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S 0.00003 0.00009 0.00001 0.00000 0.00000 52 3PX -0.00004 0.00003 0.00001 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 -0.00001 -0.00002 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00000 -0.00001 -0.00002 0.00000 67 8 H 1S 0.00675 -0.00080 0.00069 0.00000 0.00000 68 2S 0.00540 -0.00182 0.00010 0.00000 0.00000 69 9 H 1S -0.00078 0.00278 0.00035 0.00345 0.00057 70 2S -0.00170 0.00251 0.00006 0.00090 0.00009 71 10 H 1S -0.00078 0.00277 0.00035 0.00345 0.00057 72 2S -0.00170 0.00251 0.00006 0.00090 0.00009 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 N 1S 2.07037 47 2S -0.03311 0.48250 48 2PX 0.00000 0.00000 0.43989 49 2PY 0.00000 0.00000 0.00000 0.63932 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38228 51 3S -0.04297 0.43050 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05185 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.16746 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11027 55 4XX -0.00058 -0.00443 0.00000 0.00000 0.00000 56 4YY -0.00036 -0.01136 0.00000 0.00000 0.00000 57 4ZZ -0.00056 -0.00735 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 62 2S -0.00003 0.00037 -0.00001 -0.00297 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00007 0.00024 -0.00012 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00002 0.00007 0.00024 -0.00012 67 8 H 1S 0.00000 -0.00001 -0.00004 0.00000 0.00000 68 2S -0.00006 0.00072 -0.00017 0.00145 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00014 0.00023 0.00000 -0.00012 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00014 0.00023 0.00000 -0.00012 73 11 O 1S 0.00000 0.00001 -0.00066 -0.00025 0.00000 74 2S -0.00002 -0.00048 0.01555 0.00667 0.00000 75 2PX -0.00080 0.02481 0.04904 0.02646 0.00000 76 2PY -0.00007 0.00361 0.02760 0.00078 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.01745 78 3S 0.00215 -0.03683 -0.00875 -0.00002 0.00000 79 3PX -0.00309 0.03126 0.02080 0.01903 0.00000 80 3PY 0.00045 -0.00125 0.02179 -0.01006 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.03620 82 4XX -0.00051 0.00616 0.00417 0.00658 0.00000 83 4YY -0.00003 0.00073 0.00152 0.00002 0.00000 84 4ZZ 0.00000 -0.00033 -0.00028 -0.00007 0.00000 85 4XY -0.00043 0.00379 0.00427 -0.00001 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00445 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 51 52 53 54 55 51 3S 0.91876 52 3PX 0.00000 0.03616 53 3PY 0.00000 0.00000 0.16947 54 3PZ 0.00000 0.00000 0.00000 0.11862 55 4XX -0.02095 0.00000 0.00000 0.00000 0.00428 56 4YY -0.02390 0.00000 0.00000 0.00000 -0.00018 57 4ZZ -0.00148 0.00000 0.00000 0.00000 -0.00016 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00010 0.00000 -0.00117 0.00000 0.00000 62 2S 0.00841 -0.00006 -0.01133 0.00000 -0.00018 63 6 H 1S 0.00000 0.00004 0.00011 -0.00006 0.00000 64 2S -0.00051 0.00034 0.00162 -0.00078 0.00001 65 7 H 1S 0.00000 0.00004 0.00011 -0.00006 0.00000 66 2S -0.00051 0.00034 0.00162 -0.00079 0.00001 67 8 H 1S -0.00069 -0.00024 0.00012 0.00000 0.00000 68 2S 0.01061 0.00250 0.00483 0.00000 -0.00052 69 9 H 1S 0.00006 0.00003 0.00001 -0.00007 0.00000 70 2S 0.00126 0.00051 0.00000 -0.00070 -0.00004 71 10 H 1S 0.00006 0.00003 0.00001 -0.00007 0.00000 72 2S 0.00126 0.00051 0.00000 -0.00070 -0.00004 73 11 O 1S 0.00241 0.00004 0.00004 0.00000 -0.00039 74 2S -0.03892 -0.00207 0.00131 0.00000 0.00514 75 2PX 0.02223 0.00238 0.01289 0.00000 -0.00347 76 2PY -0.01210 0.01471 -0.00777 0.00000 0.00929 77 2PZ 0.00000 0.00000 0.00000 0.02780 0.00000 78 3S -0.12314 -0.02099 -0.01181 0.00000 0.00638 79 3PX 0.03851 -0.00006 0.01255 0.00000 -0.00413 80 3PY -0.04228 0.02084 -0.02748 0.00000 0.00969 81 3PZ 0.00000 0.00000 0.00000 0.05412 0.00000 82 4XX 0.00440 0.00049 0.00369 0.00000 -0.00023 83 4YY 0.00261 0.00152 -0.00046 0.00000 0.00022 84 4ZZ -0.00094 0.00018 0.00004 0.00000 0.00002 85 4XY 0.00153 0.00016 0.00014 0.00000 0.00030 86 4XZ 0.00000 0.00000 0.00000 0.00256 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00058 0.00000 56 57 58 59 60 56 4YY 0.00407 57 4ZZ -0.00009 0.00084 58 4XY 0.00000 0.00000 0.00474 59 4XZ 0.00000 0.00000 0.00000 0.00302 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 61 5 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 62 2S -0.00014 0.00004 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 0.00000 -0.00001 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 -0.00001 -0.00001 67 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S -0.00004 0.00003 0.00010 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00001 -0.00004 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 -0.00004 0.00000 73 11 O 1S -0.00001 0.00000 -0.00039 0.00000 0.00000 74 2S 0.00018 -0.00036 0.00400 0.00000 0.00000 75 2PX 0.00270 -0.00060 0.00804 0.00000 0.00000 76 2PY 0.00013 -0.00022 -0.00031 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00548 0.00161 78 3S 0.00059 -0.00050 0.00170 0.00000 0.00000 79 3PX 0.00482 -0.00145 0.00169 0.00000 0.00000 80 3PY -0.00105 -0.00078 0.00162 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00571 0.00138 82 4XX 0.00053 -0.00018 0.00050 0.00000 0.00000 83 4YY -0.00011 0.00001 0.00000 0.00000 0.00000 84 4ZZ -0.00001 0.00002 -0.00007 0.00000 0.00000 85 4XY 0.00001 -0.00007 -0.00001 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00044 0.00035 87 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 61 62 63 64 65 61 5 H 1S 0.20687 62 2S 0.08197 0.10836 63 6 H 1S -0.00038 -0.00471 0.21245 64 2S -0.00565 -0.01259 0.10388 0.13346 65 7 H 1S -0.00038 -0.00471 -0.00049 -0.00768 0.21245 66 2S -0.00566 -0.01260 -0.00768 -0.02353 0.10388 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00008 0.00000 -0.00008 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 70 2S 0.00000 -0.00003 -0.00007 -0.00128 0.00040 71 10 H 1S 0.00000 0.00000 0.00000 0.00035 0.00000 72 2S 0.00000 -0.00003 0.00040 0.00400 -0.00007 73 11 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 74 2S -0.00001 0.00012 0.00000 0.00001 0.00000 75 2PX 0.00000 0.00056 0.00000 0.00001 0.00000 76 2PY -0.00001 0.00534 0.00000 0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 78 3S -0.00020 0.00469 0.00000 0.00013 0.00000 79 3PX 0.00028 0.00379 0.00000 0.00004 0.00000 80 3PY -0.00039 0.02105 0.00000 0.00003 0.00000 81 3PZ 0.00000 0.00000 0.00001 0.00032 0.00001 82 4XX -0.00001 -0.00006 0.00000 0.00001 0.00000 83 4YY 0.00001 -0.00023 0.00000 -0.00001 0.00000 84 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 85 4XY 0.00001 0.00016 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13346 67 8 H 1S 0.00000 0.21012 68 2S -0.00008 0.09074 0.11361 69 9 H 1S 0.00035 -0.00039 -0.00496 0.21376 70 2S 0.00400 -0.00571 -0.01265 0.10670 0.14442 71 10 H 1S -0.00006 -0.00039 -0.00496 -0.00052 -0.00846 72 2S -0.00128 -0.00571 -0.01265 -0.00847 -0.02829 73 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 75 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 76 2PY 0.00001 0.00000 -0.00004 0.00000 0.00000 77 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 78 3S 0.00013 0.00000 0.00005 0.00000 -0.00001 79 3PX 0.00004 0.00001 0.00034 0.00000 -0.00011 80 3PY 0.00003 0.00000 -0.00051 0.00000 0.00000 81 3PZ 0.00032 0.00000 0.00000 0.00000 0.00007 82 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 83 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 H 1S 0.21376 72 2S 0.10670 0.14442 73 11 O 1S 0.00000 0.00000 2.07956 74 2S 0.00000 0.00000 -0.04342 0.52447 75 2PX 0.00000 0.00000 0.00000 0.00000 0.59070 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00001 -0.04288 0.46567 0.00000 79 3PX 0.00000 -0.00011 0.00000 0.00000 0.16737 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00038 -0.00381 0.00000 83 4YY 0.00000 0.00000 -0.00036 -0.00566 0.00000 84 4ZZ 0.00000 0.00000 -0.00044 -0.00333 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.79693 77 2PZ 0.00000 0.59895 78 3S 0.00000 0.00000 0.81627 79 3PX 0.00000 0.00000 0.00000 0.19833 80 3PY 0.26605 0.00000 0.00000 0.00000 0.36048 81 3PZ 0.00000 0.20122 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.01622 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.01119 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00366 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.27144 82 4XX 0.00000 0.00391 83 4YY 0.00000 -0.00007 0.00126 84 4ZZ 0.00000 -0.00009 0.00010 0.00029 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00183 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 86 4XZ 0.00208 87 4YZ 0.00000 0.00038 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.68246 3 2PX 0.77449 4 2PY 0.61514 5 2PZ 0.73696 6 3S 0.58990 7 3PX 0.37829 8 3PY 0.18595 9 3PZ 0.33987 10 4XX 0.00832 11 4YY 0.00415 12 4ZZ 0.00535 13 4XY 0.00539 14 4XZ 0.00634 15 4YZ 0.01182 16 2 N 1S 1.99165 17 2S 0.78905 18 2PX 0.77839 19 2PY 0.77967 20 2PZ 0.95559 21 3S 0.73524 22 3PX 0.25188 23 3PY 0.27944 24 3PZ 0.60429 25 4XX 0.01079 26 4YY 0.00911 27 4ZZ -0.02294 28 4XY 0.01943 29 4XZ 0.00699 30 4YZ 0.00587 31 3 C 1S 1.99175 32 2S 0.68520 33 2PX 0.65292 34 2PY 0.72765 35 2PZ 0.74044 36 3S 0.58731 37 3PX 0.20813 38 3PY 0.32902 39 3PZ 0.34277 40 4XX 0.00212 41 4YY 0.00622 42 4ZZ 0.00487 43 4XY 0.00952 44 4XZ 0.01666 45 4YZ 0.00273 46 4 N 1S 1.99262 47 2S 0.87434 48 2PX 0.72214 49 2PY 0.94127 50 2PZ 0.58988 51 3S 0.85355 52 3PX 0.09873 53 3PY 0.35858 54 3PZ 0.36385 55 4XX 0.01845 56 4YY -0.01433 57 4ZZ -0.01546 58 4XY 0.03523 59 4XZ 0.02332 60 4YZ 0.00830 61 5 H 1S 0.51586 62 2S 0.27264 63 6 H 1S 0.52552 64 2S 0.30720 65 7 H 1S 0.52552 66 2S 0.30719 67 8 H 1S 0.52193 68 2S 0.28649 69 9 H 1S 0.52743 70 2S 0.30911 71 10 H 1S 0.52743 72 2S 0.30912 73 11 O 1S 1.99281 74 2S 0.92558 75 2PX 0.88592 76 2PY 1.10220 77 2PZ 0.84834 78 3S 1.03010 79 3PX 0.42444 80 3PY 0.60831 81 3PZ 0.54605 82 4XX 0.00752 83 4YY -0.01004 84 4ZZ -0.00854 85 4XY 0.01165 86 4XZ 0.00971 87 4YZ 0.00210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058400 0.227570 -0.046968 -0.018739 0.365175 0.377401 2 N 0.227570 6.911040 0.286671 0.130664 -0.041679 -0.039566 3 C -0.046968 0.286671 4.991845 -0.049314 0.004905 -0.000910 4 N -0.018739 0.130664 -0.049314 6.501437 -0.007189 0.000968 5 H 0.365175 -0.041679 0.004905 -0.007189 0.479161 -0.023324 6 H 0.377401 -0.039566 -0.000910 0.000968 -0.023324 0.553675 7 H 0.377411 -0.039569 -0.000906 0.000964 -0.023344 -0.039373 8 H 0.006231 -0.042944 0.369154 0.018605 -0.000089 -0.000079 9 H 0.000521 -0.044361 0.373740 0.001260 -0.000033 -0.001408 10 H 0.000518 -0.044355 0.373737 0.001262 -0.000032 0.004755 11 O -0.011350 -0.109024 0.005361 0.270552 0.034951 0.000582 7 8 9 10 11 1 C 0.377411 0.006231 0.000521 0.000518 -0.011350 2 N -0.039569 -0.042944 -0.044361 -0.044355 -0.109024 3 C -0.000906 0.369154 0.373740 0.373737 0.005361 4 N 0.000964 0.018605 0.001260 0.001262 0.270552 5 H -0.023344 -0.000089 -0.000033 -0.000032 0.034951 6 H -0.039373 -0.000079 -0.001408 0.004755 0.000582 7 H 0.553678 -0.000080 0.004751 -0.001407 0.000582 8 H -0.000080 0.505199 -0.023715 -0.023710 -0.000149 9 H 0.004751 -0.023715 0.571581 -0.045746 -0.000048 10 H -0.001407 -0.023710 -0.045746 0.571576 -0.000048 11 O 0.000582 -0.000149 -0.000048 -0.000048 8.184754 Mulliken atomic charges: 1 1 C -0.336169 2 N -0.194446 3 C -0.307315 4 N 0.149531 5 H 0.211498 6 H 0.167280 7 H 0.167294 8 H 0.191577 9 H 0.163459 10 H 0.163453 11 O -0.376161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.209903 2 N -0.194446 3 C 0.211174 4 N 0.149531 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.376161 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.185342 2 N -0.505311 3 C 0.332295 4 N 0.561219 5 H 0.074802 6 H -0.014811 7 H -0.014854 8 H 0.035423 9 H -0.038558 10 H -0.038541 11 O -0.577006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230479 2 N -0.505311 3 C 0.290619 4 N 0.561219 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.577006 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.9435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6866 Y= 1.3410 Z= -0.0003 Tot= 3.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9155 YY= -28.9696 ZZ= -29.4977 XY= -1.8054 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4546 YY= 1.4914 ZZ= 0.9632 XY= -1.8054 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7913 YYY= 1.7064 ZZZ= 0.0013 XYY= 0.1988 XXY= 0.1953 XXZ= -0.0016 XZZ= -1.3503 YZZ= 0.2621 YYZ= -0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.0968 YYYY= -181.8810 ZZZZ= -39.5450 XXXY= -4.1551 XXXZ= 0.0031 YYYX= -2.6393 YYYZ= 0.0085 ZZZX= 0.0032 ZZZY= 0.0089 XXYY= -78.7291 XXZZ= -52.8801 YYZZ= -36.6300 XXYZ= 0.0005 YYXZ= 0.0012 ZZXY= 1.9788 N-N= 1.834056938027D+02 E-N=-9.838886208998D+02 KE= 2.620588197832D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15533 29.03176 2 (A)--O -14.45045 21.96790 3 (A)--O -14.40290 21.95719 4 (A)--O -10.23348 15.88231 5 (A)--O -10.22648 15.88206 6 (A)--O -1.13702 2.45544 7 (A)--O -0.96125 2.16509 8 (A)--O -0.75408 1.69745 9 (A)--O -0.73763 1.70169 10 (A)--O -0.58073 1.81105 11 (A)--O -0.51112 1.85203 12 (A)--O -0.50163 1.67113 13 (A)--O -0.49751 1.17093 14 (A)--O -0.42161 1.09872 15 (A)--O -0.42134 1.29361 16 (A)--O -0.41504 1.56011 17 (A)--O -0.39953 1.27388 18 (A)--O -0.38027 2.06956 19 (A)--O -0.25744 1.98063 20 (A)--O -0.22420 2.50685 21 (A)--V -0.02940 2.40959 22 (A)--V 0.08467 0.92830 23 (A)--V 0.12901 1.10898 24 (A)--V 0.13497 1.20177 25 (A)--V 0.14283 2.08968 26 (A)--V 0.15090 1.01015 27 (A)--V 0.16251 0.97210 28 (A)--V 0.17378 1.15651 29 (A)--V 0.21925 1.62776 30 (A)--V 0.29654 2.93813 31 (A)--V 0.33735 2.39564 32 (A)--V 0.46916 1.98583 33 (A)--V 0.51179 2.09766 34 (A)--V 0.52991 1.84728 35 (A)--V 0.56107 1.73599 36 (A)--V 0.56120 3.09884 37 (A)--V 0.65207 2.41055 38 (A)--V 0.69800 2.07951 39 (A)--V 0.72226 2.62121 40 (A)--V 0.73859 2.52547 41 (A)--V 0.77567 2.16871 42 (A)--V 0.78701 2.73254 43 (A)--V 0.81064 2.48837 44 (A)--V 0.85620 2.73377 45 (A)--V 0.86370 2.50206 46 (A)--V 0.86457 2.48615 47 (A)--V 0.90296 2.57919 48 (A)--V 0.92429 2.65547 49 (A)--V 0.94137 2.79000 50 (A)--V 0.96766 2.45051 51 (A)--V 0.99436 3.32969 52 (A)--V 1.03555 2.79602 53 (A)--V 1.13535 2.64304 54 (A)--V 1.17633 2.57105 55 (A)--V 1.29031 2.39108 56 (A)--V 1.32552 2.53115 57 (A)--V 1.33846 2.43742 58 (A)--V 1.39312 2.60943 59 (A)--V 1.53375 2.65057 60 (A)--V 1.55162 2.81065 61 (A)--V 1.71785 3.05378 62 (A)--V 1.78699 2.83623 63 (A)--V 1.81466 3.03928 64 (A)--V 1.91090 3.50396 65 (A)--V 1.92135 3.53649 66 (A)--V 1.97945 3.50845 67 (A)--V 1.98249 3.15783 68 (A)--V 2.02915 3.31653 69 (A)--V 2.08512 3.53772 70 (A)--V 2.11249 3.49839 71 (A)--V 2.17415 3.56985 72 (A)--V 2.25194 3.71572 73 (A)--V 2.36835 3.80827 74 (A)--V 2.37285 4.18841 75 (A)--V 2.37793 3.67218 76 (A)--V 2.43030 3.74977 77 (A)--V 2.49896 4.07064 78 (A)--V 2.63607 3.88414 79 (A)--V 2.66227 4.36563 80 (A)--V 2.76935 4.59772 81 (A)--V 2.88977 4.98687 82 (A)--V 3.07187 5.07255 83 (A)--V 3.55721 9.32863 84 (A)--V 3.68914 10.02185 85 (A)--V 3.95428 10.17852 86 (A)--V 4.21820 10.21849 87 (A)--V 4.32360 10.17929 Total kinetic energy from orbitals= 2.620588197832D+02 Exact polarizability: 53.563 2.506 39.411 -0.001 -0.001 28.271 Approx polarizability: 92.297 7.084 53.186 -0.002 -0.001 39.155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023472 0.000072396 0.000002754 2 7 -0.000108500 0.000202100 -0.000002812 3 6 -0.000055560 0.000097761 0.000000289 4 7 -0.000012140 -0.000459690 0.000000610 5 1 -0.000022386 0.000044434 -0.000000338 6 1 0.000024427 -0.000036829 -0.000006675 7 1 0.000025457 -0.000036144 0.000005558 8 1 -0.000026166 0.000003644 0.000000999 9 1 0.000009979 -0.000032533 -0.000019264 10 1 0.000009683 -0.000034760 0.000019558 11 8 0.000131735 0.000179620 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459690 RMS 0.000101879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000023( 1) 0.000072( 12) 0.000003( 23) 2 N -0.000109( 2) 0.000202( 13) -0.000003( 24) 3 C -0.000056( 3) 0.000098( 14) 0.000000( 25) 4 N -0.000012( 4) -0.000460( 15) 0.000001( 26) 5 H -0.000022( 5) 0.000044( 16) 0.000000( 27) 6 H 0.000024( 6) -0.000037( 17) -0.000007( 28) 7 H 0.000025( 7) -0.000036( 18) 0.000006( 29) 8 H -0.000026( 8) 0.000004( 19) 0.000001( 30) 9 H 0.000010( 9) -0.000033( 20) -0.000019( 31) 10 H 0.000010( 10) -0.000035( 21) 0.000020( 32) 11 O 0.000132( 11) 0.000180( 22) -0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000459690 RMS 0.000101879 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.470872397 A.U. after 10 cycles Convg = 0.8843D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15466 -14.44979 -14.40289 -10.23758 -10.22715 Alpha occ. eigenvalues -- -1.13616 -0.96164 -0.75447 -0.74016 -0.58197 Alpha occ. eigenvalues -- -0.51097 -0.50249 -0.49888 -0.42458 -0.42406 Alpha occ. eigenvalues -- -0.41475 -0.40050 -0.37951 -0.25769 -0.22300 Alpha virt. eigenvalues -- -0.02866 0.08060 0.12620 0.13167 0.14052 Alpha virt. eigenvalues -- 0.14586 0.15981 0.17389 0.21730 0.29645 Alpha virt. eigenvalues -- 0.33789 0.46639 0.50958 0.52794 0.55975 Alpha virt. eigenvalues -- 0.55992 0.65352 0.69604 0.72196 0.73860 Alpha virt. eigenvalues -- 0.77560 0.78504 0.80913 0.85524 0.86138 Alpha virt. eigenvalues -- 0.86363 0.90143 0.92241 0.93872 0.96579 Alpha virt. eigenvalues -- 0.99680 1.03685 1.13691 1.17656 1.28969 Alpha virt. eigenvalues -- 1.32536 1.33683 1.39177 1.53406 1.55254 Alpha virt. eigenvalues -- 1.71776 1.78808 1.81573 1.90951 1.92012 Alpha virt. eigenvalues -- 1.97797 1.98141 2.02783 2.08338 2.11266 Alpha virt. eigenvalues -- 2.17185 2.24987 2.36743 2.37287 2.37748 Alpha virt. eigenvalues -- 2.42955 2.49864 2.63695 2.66165 2.76976 Alpha virt. eigenvalues -- 2.89099 3.07224 3.55782 3.69079 3.95374 Alpha virt. eigenvalues -- 4.21581 4.32188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059054 0.226400 -0.047182 -0.017922 0.365845 0.376777 2 N 0.226400 6.918973 0.289125 0.123969 -0.041553 -0.039984 3 C -0.047182 0.289125 4.990069 -0.049316 0.004934 -0.000991 4 N -0.017922 0.123969 -0.049316 6.502267 -0.007027 0.000939 5 H 0.365845 -0.041553 0.004934 -0.007027 0.470837 -0.022951 6 H 0.376777 -0.039984 -0.000991 0.000939 -0.022951 0.559479 7 H 0.376789 -0.039986 -0.000987 0.000934 -0.022970 -0.040509 8 H 0.006306 -0.043279 0.368844 0.019319 -0.000083 -0.000080 9 H 0.000589 -0.044980 0.372488 0.001278 -0.000035 -0.001469 10 H 0.000586 -0.044975 0.372484 0.001280 -0.000034 0.004918 11 O -0.011137 -0.108777 0.005411 0.272703 0.035001 0.000581 7 8 9 10 11 1 C 0.376789 0.006306 0.000589 0.000586 -0.011137 2 N -0.039986 -0.043279 -0.044980 -0.044975 -0.108777 3 C -0.000987 0.368844 0.372488 0.372484 0.005411 4 N 0.000934 0.019319 0.001278 0.001280 0.272703 5 H -0.022970 -0.000083 -0.000035 -0.000034 0.035001 6 H -0.040509 -0.000080 -0.001469 0.004918 0.000581 7 H 0.559473 -0.000081 0.004914 -0.001468 0.000580 8 H -0.000081 0.505804 -0.023960 -0.023955 -0.000165 9 H 0.004914 -0.023960 0.581431 -0.047584 -0.000046 10 H -0.001468 -0.023955 -0.047584 0.581426 -0.000046 11 O 0.000580 -0.000165 -0.000046 -0.000046 8.172267 Mulliken atomic charges: 1 1 C -0.336104 2 N -0.194933 3 C -0.304878 4 N 0.151577 5 H 0.218036 6 H 0.163290 7 H 0.163310 8 H 0.191330 9 H 0.157376 10 H 0.157368 11 O -0.366372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.208533 2 N -0.194933 3 C 0.201196 4 N 0.151577 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.366372 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.188007 2 N -0.512940 3 C 0.340015 4 N 0.562876 5 H 0.079507 6 H -0.019022 7 H -0.019060 8 H 0.035163 9 H -0.045789 10 H -0.045773 11 O -0.562984 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229431 2 N -0.512940 3 C 0.283617 4 N 0.562876 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.562984 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 417.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4293 Y= 1.3291 Z= -0.0003 Tot= 3.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9606 YY= -29.0091 ZZ= -29.5552 XY= -1.8078 XZ= 0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4523 YY= 1.4991 ZZ= 0.9531 XY= -1.8078 XZ= 0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4301 YYY= 1.6424 ZZZ= 0.0013 XYY= -0.1031 XXY= 0.2528 XXZ= -0.0016 XZZ= -1.5653 YZZ= 0.2243 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.8703 YYYY= -182.1675 ZZZZ= -39.7390 XXXY= -3.8010 XXXZ= 0.0031 YYYX= -2.8300 YYYZ= 0.0085 ZZZX= 0.0032 ZZZY= 0.0090 XXYY= -78.8988 XXZZ= -53.1576 YYZZ= -36.7540 XXYZ= 0.0006 YYXZ= 0.0014 ZZXY= 1.9645 N-N= 1.834056938027D+02 E-N=-9.838549082069D+02 KE= 2.620574111588D+02 Exact polarizability: 53.598 2.447 39.445 -0.001 -0.001 28.378 Approx polarizability: 92.223 6.820 53.179 -0.002 -0.001 39.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255612 -0.000239467 0.000003043 2 7 0.002043621 0.001191065 -0.000003106 3 6 -0.000993139 0.000484941 0.000000332 4 7 -0.003891028 -0.000461035 0.000000816 5 1 -0.000030135 0.000030745 -0.000000256 6 1 -0.000124234 0.000088531 -0.000158581 7 1 -0.000123785 0.000087531 0.000157190 8 1 -0.000133282 -0.000047935 0.000001014 9 1 0.000140040 0.000006663 0.000200810 10 1 0.000137783 0.000007052 -0.000200499 11 8 0.002718549 -0.001148092 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003891028 RMS 0.000972933 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.476354233 A.U. after 10 cycles Convg = 0.8567D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15601 -14.45109 -14.40295 -10.22939 -10.22582 Alpha occ. eigenvalues -- -1.13789 -0.96089 -0.75374 -0.73512 -0.57953 Alpha occ. eigenvalues -- -0.51149 -0.50060 -0.49626 -0.41874 -0.41860 Alpha occ. eigenvalues -- -0.41532 -0.39842 -0.38098 -0.25719 -0.22541 Alpha virt. eigenvalues -- -0.03015 0.08856 0.13163 0.13785 0.14550 Alpha virt. eigenvalues -- 0.15546 0.16569 0.17387 0.22127 0.29663 Alpha virt. eigenvalues -- 0.33679 0.47190 0.51391 0.53170 0.56236 Alpha virt. eigenvalues -- 0.56273 0.65057 0.69980 0.72266 0.73851 Alpha virt. eigenvalues -- 0.77574 0.78897 0.81204 0.85622 0.86472 Alpha virt. eigenvalues -- 0.86773 0.90456 0.92587 0.94432 0.96962 Alpha virt. eigenvalues -- 0.99194 1.03429 1.13375 1.17614 1.29084 Alpha virt. eigenvalues -- 1.32564 1.34016 1.39446 1.53346 1.55071 Alpha virt. eigenvalues -- 1.71793 1.78587 1.81358 1.91225 1.92257 Alpha virt. eigenvalues -- 1.98094 1.98354 2.03047 2.08681 2.11234 Alpha virt. eigenvalues -- 2.17643 2.25398 2.36926 2.37283 2.37835 Alpha virt. eigenvalues -- 2.43106 2.49927 2.63519 2.66289 2.76892 Alpha virt. eigenvalues -- 2.88855 3.07149 3.55659 3.68748 3.95481 Alpha virt. eigenvalues -- 4.22054 4.32535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057915 0.228706 -0.046746 -0.019552 0.364389 0.377990 2 N 0.228706 6.903296 0.284080 0.137248 -0.041805 -0.039147 3 C -0.046746 0.284080 4.994057 -0.049313 0.004876 -0.000832 4 N -0.019552 0.137248 -0.049313 6.500873 -0.007351 0.000996 5 H 0.364389 -0.041805 0.004876 -0.007351 0.487634 -0.023696 6 H 0.377990 -0.039147 -0.000832 0.000996 -0.023696 0.547909 7 H 0.377999 -0.039150 -0.000829 0.000992 -0.023716 -0.038249 8 H 0.006160 -0.042632 0.369430 0.017915 -0.000095 -0.000079 9 H 0.000453 -0.043744 0.374870 0.001242 -0.000031 -0.001349 10 H 0.000450 -0.043739 0.374866 0.001244 -0.000030 0.004597 11 O -0.011559 -0.109248 0.005312 0.268262 0.034897 0.000583 7 8 9 10 11 1 C 0.377999 0.006160 0.000453 0.000450 -0.011559 2 N -0.039150 -0.042632 -0.043744 -0.043739 -0.109248 3 C -0.000829 0.369430 0.374870 0.374866 0.005312 4 N 0.000992 0.017915 0.001242 0.001244 0.268262 5 H -0.023716 -0.000095 -0.000031 -0.000030 0.034897 6 H -0.038249 -0.000079 -0.001349 0.004597 0.000583 7 H 0.547922 -0.000079 0.004593 -0.001349 0.000583 8 H -0.000079 0.504621 -0.023472 -0.023467 -0.000133 9 H 0.004593 -0.023472 0.561942 -0.043966 -0.000050 10 H -0.001349 -0.023467 -0.043966 0.561936 -0.000050 11 O 0.000583 -0.000133 -0.000050 -0.000050 8.197346 Mulliken atomic charges: 1 1 C -0.336205 2 N -0.193865 3 C -0.309772 4 N 0.147443 5 H 0.204930 6 H 0.171277 7 H 0.171283 8 H 0.191831 9 H 0.169512 10 H 0.169507 11 O -0.385940 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211284 2 N -0.193865 3 C 0.221078 4 N 0.147443 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.385940 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.182561 2 N -0.497354 3 C 0.324455 4 N 0.559431 5 H 0.070079 6 H -0.010563 7 H -0.010611 8 H 0.035737 9 H -0.031362 10 H -0.031345 11 O -0.591029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231467 2 N -0.497354 3 C 0.297484 4 N 0.559431 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.591029 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.8400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9439 Y= 1.3532 Z= -0.0003 Tot= 4.1696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8724 YY= -28.9303 ZZ= -29.4409 XY= -1.8028 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4579 YY= 1.4843 ZZ= 0.9736 XY= -1.8028 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1482 YYY= 1.7709 ZZZ= 0.0013 XYY= 0.5009 XXY= 0.1375 XXZ= -0.0017 XZZ= -1.1365 YZZ= 0.3002 YYZ= -0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.3448 YYYY= -181.5968 ZZZZ= -39.3535 XXXY= -4.5069 XXXZ= 0.0030 YYYX= -2.4474 YYYZ= 0.0085 ZZZX= 0.0032 ZZZY= 0.0089 XXYY= -78.5619 XXZZ= -52.6072 YYZZ= -36.5067 XXYZ= 0.0005 YYXZ= 0.0011 ZZXY= 1.9934 N-N= 1.834056938027D+02 E-N=-9.839220978710D+02 KE= 2.620602133761D+02 Exact polarizability: 53.542 2.562 39.379 -0.001 -0.001 28.163 Approx polarizability: 92.395 7.345 53.199 -0.002 -0.001 39.025 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103504 0.000189391 0.000002476 2 7 -0.001610881 -0.000969846 -0.000002517 3 6 0.001165785 -0.000368649 0.000000243 4 7 0.002970635 0.000454863 0.000000402 5 1 0.000104052 0.000018108 -0.000000425 6 1 0.000058473 -0.000135939 0.000142032 7 1 0.000059379 -0.000137002 -0.000142882 8 1 0.000135427 0.000097262 0.000000984 9 1 -0.000183283 -0.000022557 -0.000228766 10 1 -0.000185477 -0.000022356 0.000229045 11 8 -0.002410604 0.000896724 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970635 RMS 0.000798129 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.472591052 A.U. after 10 cycles Convg = 0.2646D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15529 -14.45011 -14.40291 -10.23174 -10.23016 Alpha occ. eigenvalues -- -1.13686 -0.96127 -0.75607 -0.73665 -0.58170 Alpha occ. eigenvalues -- -0.51145 -0.50208 -0.49804 -0.42219 -0.42090 Alpha occ. eigenvalues -- -0.41582 -0.40115 -0.37976 -0.25770 -0.22381 Alpha virt. eigenvalues -- -0.02910 0.08293 0.12997 0.13324 0.14238 Alpha virt. eigenvalues -- 0.14971 0.15996 0.17185 0.21861 0.29668 Alpha virt. eigenvalues -- 0.33735 0.46798 0.51057 0.53030 0.55967 Alpha virt. eigenvalues -- 0.56116 0.65439 0.69705 0.72305 0.73947 Alpha virt. eigenvalues -- 0.77519 0.78628 0.80943 0.85645 0.86267 Alpha virt. eigenvalues -- 0.86296 0.90249 0.92424 0.94109 0.96656 Alpha virt. eigenvalues -- 0.99448 1.03439 1.13558 1.17697 1.29097 Alpha virt. eigenvalues -- 1.32554 1.33648 1.39284 1.53377 1.55178 Alpha virt. eigenvalues -- 1.71762 1.78693 1.81471 1.90984 1.92127 Alpha virt. eigenvalues -- 1.97959 1.98272 2.02805 2.08446 2.11246 Alpha virt. eigenvalues -- 2.17302 2.25135 2.36840 2.37185 2.37770 Alpha virt. eigenvalues -- 2.43018 2.49880 2.63633 2.66265 2.76919 Alpha virt. eigenvalues -- 2.89017 3.07200 3.55796 3.68926 3.95419 Alpha virt. eigenvalues -- 4.21720 4.32283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058550 0.227353 -0.047226 -0.017790 0.364450 0.376687 2 N 0.227353 6.915255 0.285229 0.129123 -0.042814 -0.039818 3 C -0.047226 0.285229 4.993632 -0.049013 0.004914 -0.000774 4 N -0.017790 0.129123 -0.049013 6.494894 -0.006860 0.000921 5 H 0.364450 -0.042814 0.004914 -0.006860 0.484795 -0.023809 6 H 0.376687 -0.039818 -0.000774 0.000921 -0.023809 0.560667 7 H 0.376697 -0.039821 -0.000771 0.000916 -0.023830 -0.040477 8 H 0.006223 -0.042181 0.370533 0.018175 -0.000086 -0.000081 9 H 0.000403 -0.044479 0.373516 0.001251 -0.000032 -0.001438 10 H 0.000400 -0.044474 0.373512 0.001253 -0.000031 0.004833 11 O -0.011818 -0.108456 0.005330 0.270574 0.035806 0.000596 7 8 9 10 11 1 C 0.376697 0.006223 0.000403 0.000400 -0.011818 2 N -0.039821 -0.042181 -0.044479 -0.044474 -0.108456 3 C -0.000771 0.370533 0.373516 0.373512 0.005330 4 N 0.000916 0.018175 0.001251 0.001253 0.270574 5 H -0.023830 -0.000086 -0.000032 -0.000031 0.035806 6 H -0.040477 -0.000081 -0.001438 0.004833 0.000596 7 H 0.560674 -0.000081 0.004829 -0.001437 0.000596 8 H -0.000081 0.493366 -0.023099 -0.023095 -0.000146 9 H 0.004829 -0.023099 0.572940 -0.046074 -0.000050 10 H -0.001437 -0.023095 -0.046074 0.572936 -0.000050 11 O 0.000596 -0.000146 -0.000050 -0.000050 8.184275 Mulliken atomic charges: 1 1 C -0.333928 2 N -0.194916 3 C -0.308883 4 N 0.156555 5 H 0.207497 6 H 0.162695 7 H 0.162706 8 H 0.200472 9 H 0.162233 10 H 0.162226 11 O -0.376658 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198971 2 N -0.194916 3 C 0.216049 4 N 0.156555 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.376658 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.188712 2 N -0.506424 3 C 0.330620 4 N 0.567124 5 H 0.072499 6 H -0.020126 7 H -0.020172 8 H 0.042417 9 H -0.039088 10 H -0.039072 11 O -0.576490 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220913 2 N -0.506424 3 C 0.294878 4 N 0.567124 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.576490 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.9947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6745 Y= 1.1516 Z= -0.0003 Tot= 3.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9093 YY= -29.0154 ZZ= -29.5269 XY= -1.8752 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4254 YY= 1.4685 ZZ= 0.9569 XY= -1.8752 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7862 YYY= 0.8148 ZZZ= 0.0013 XYY= 0.2408 XXY= -0.1171 XXZ= -0.0016 XZZ= -1.3930 YZZ= 0.1308 YYZ= -0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.0537 YYYY= -182.4575 ZZZZ= -39.6460 XXXY= -4.3846 XXXZ= 0.0031 YYYX= -3.1008 YYYZ= 0.0085 ZZZX= 0.0032 ZZZY= 0.0089 XXYY= -78.6043 XXZZ= -52.9345 YYZZ= -36.7735 XXYZ= 0.0006 YYXZ= 0.0012 ZZXY= 1.8977 N-N= 1.834056938027D+02 E-N=-9.838734702760D+02 KE= 2.620585761099D+02 Exact polarizability: 53.509 2.540 39.452 -0.001 -0.001 28.327 Approx polarizability: 92.034 7.118 53.278 -0.002 -0.001 39.227 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081260 -0.000679725 0.000002748 2 7 0.000358302 0.000760770 -0.000002931 3 6 0.000382688 -0.000158235 0.000000338 4 7 -0.001433650 0.000098111 0.000000605 5 1 -0.000160931 -0.000153681 -0.000000353 6 1 0.000073146 0.000022614 -0.000135111 7 1 0.000073736 0.000021769 0.000134160 8 1 0.000106066 0.000115090 0.000001014 9 1 -0.000080020 -0.000108347 0.000045149 10 1 -0.000082210 -0.000108034 -0.000044907 11 8 0.000681611 0.000189668 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433650 RMS 0.000351426 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.474585033 A.U. after 10 cycles Convg = 0.2660D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15538 -14.45080 -14.40292 -10.23522 -10.22281 Alpha occ. eigenvalues -- -1.13720 -0.96126 -0.75215 -0.73861 -0.57981 Alpha occ. eigenvalues -- -0.51086 -0.50116 -0.49711 -0.42211 -0.42175 Alpha occ. eigenvalues -- -0.41347 -0.39755 -0.38073 -0.25717 -0.22461 Alpha virt. eigenvalues -- -0.02973 0.08594 0.12706 0.13706 0.14351 Alpha virt. eigenvalues -- 0.15086 0.16629 0.17622 0.22008 0.29640 Alpha virt. eigenvalues -- 0.33733 0.47030 0.51288 0.52912 0.56138 Alpha virt. eigenvalues -- 0.56283 0.64971 0.69887 0.72151 0.73765 Alpha virt. eigenvalues -- 0.77614 0.78766 0.81181 0.85578 0.86450 Alpha virt. eigenvalues -- 0.86642 0.90359 0.92340 0.94268 0.96883 Alpha virt. eigenvalues -- 0.99424 1.03676 1.13510 1.17569 1.28965 Alpha virt. eigenvalues -- 1.32545 1.34045 1.39340 1.53373 1.55145 Alpha virt. eigenvalues -- 1.71806 1.78703 1.81461 1.91187 1.92145 Alpha virt. eigenvalues -- 1.97931 1.98221 2.03025 2.08575 2.11253 Alpha virt. eigenvalues -- 2.17525 2.25249 2.36832 2.37386 2.37817 Alpha virt. eigenvalues -- 2.43042 2.49912 2.63580 2.66189 2.76950 Alpha virt. eigenvalues -- 2.88936 3.07173 3.55644 3.68902 3.95435 Alpha virt. eigenvalues -- 4.21910 4.32447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058757 0.227549 -0.046734 -0.019677 0.365827 0.378041 2 N 0.227549 6.907089 0.288096 0.132147 -0.040585 -0.039308 3 C -0.046734 0.288096 4.990315 -0.049648 0.004896 -0.001042 4 N -0.019677 0.132147 -0.049648 6.508089 -0.007509 0.001014 5 H 0.365827 -0.040585 0.004896 -0.007509 0.473665 -0.022847 6 H 0.378041 -0.039308 -0.001042 0.001014 -0.022847 0.546799 7 H 0.378052 -0.039311 -0.001039 0.001010 -0.022866 -0.038297 8 H 0.006238 -0.043711 0.367552 0.019044 -0.000092 -0.000078 9 H 0.000639 -0.044242 0.373960 0.001269 -0.000034 -0.001379 10 H 0.000636 -0.044236 0.373957 0.001271 -0.000034 0.004679 11 O -0.010893 -0.109575 0.005394 0.270472 0.034114 0.000568 7 8 9 10 11 1 C 0.378052 0.006238 0.000639 0.000636 -0.010893 2 N -0.039311 -0.043711 -0.044242 -0.044236 -0.109575 3 C -0.001039 0.367552 0.373960 0.373957 0.005394 4 N 0.001010 0.019044 0.001269 0.001271 0.270472 5 H -0.022866 -0.000092 -0.000034 -0.000034 0.034114 6 H -0.038297 -0.000078 -0.001379 0.004679 0.000568 7 H 0.546798 -0.000078 0.004675 -0.001378 0.000568 8 H -0.000078 0.517347 -0.024334 -0.024329 -0.000153 9 H 0.004675 -0.024334 0.570216 -0.045424 -0.000047 10 H -0.001378 -0.024329 -0.045424 0.570210 -0.000047 11 O 0.000568 -0.000153 -0.000047 -0.000047 8.185234 Mulliken atomic charges: 1 1 C -0.338436 2 N -0.193914 3 C -0.305706 4 N 0.142519 5 H 0.215465 6 H 0.171851 7 H 0.171866 8 H 0.182595 9 H 0.164700 10 H 0.164695 11 O -0.375634 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220746 2 N -0.193914 3 C 0.206283 4 N 0.142519 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.375634 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.181727 2 N -0.504001 3 C 0.333964 4 N 0.555252 5 H 0.077115 6 H -0.009475 7 H -0.009514 8 H 0.028382 9 H -0.038010 10 H -0.037992 11 O -0.577448 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.239852 2 N -0.504001 3 C 0.286344 4 N 0.555252 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.577448 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.8943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6986 Y= 1.5302 Z= -0.0003 Tot= 4.0027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9216 YY= -28.9261 ZZ= -29.4689 XY= -1.7352 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4827 YY= 1.5127 ZZ= 0.9700 XY= -1.7352 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7960 YYY= 2.5977 ZZZ= 0.0013 XYY= 0.1548 XXY= 0.5071 XXZ= -0.0017 XZZ= -1.3078 YZZ= 0.3929 YYZ= -0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1380 YYYY= -181.3265 ZZZZ= -39.4453 XXXY= -3.9243 XXXZ= 0.0030 YYYX= -2.1746 YYYZ= 0.0085 ZZZX= 0.0032 ZZZY= 0.0090 XXYY= -78.8588 XXZZ= -52.8260 YYZZ= -36.4891 XXYZ= 0.0005 YYXZ= 0.0013 ZZXY= 2.0596 N-N= 1.834056938027D+02 E-N=-9.839034029377D+02 KE= 2.620590284320D+02 Exact polarizability: 53.624 2.474 39.381 -0.001 -0.001 28.213 Approx polarizability: 92.572 7.056 53.118 -0.002 -0.001 39.083 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065769 0.000632614 0.000002751 2 7 0.000046327 -0.000539974 -0.000002695 3 6 -0.000179266 0.000284336 0.000000244 4 7 0.000506057 -0.000091618 0.000000614 5 1 0.000238510 0.000200188 -0.000000323 6 1 -0.000140897 -0.000059316 0.000114372 7 1 -0.000140123 -0.000060516 -0.000115643 8 1 -0.000100586 -0.000091787 0.000000982 9 1 0.000013875 0.000089519 -0.000081711 10 1 0.000011611 0.000089798 0.000082056 11 8 -0.000321276 -0.000453243 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632614 RMS 0.000220387 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.473568364 A.U. after 9 cycles Convg = 0.9968D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15533 -14.45045 -14.40291 -10.23348 -10.22648 Alpha occ. eigenvalues -- -1.13703 -0.96126 -0.75409 -0.73763 -0.58074 Alpha occ. eigenvalues -- -0.51113 -0.50164 -0.49752 -0.42168 -0.42129 Alpha occ. eigenvalues -- -0.41504 -0.39953 -0.38027 -0.25744 -0.22421 Alpha virt. eigenvalues -- -0.02941 0.08458 0.12897 0.13478 0.14277 Alpha virt. eigenvalues -- 0.15106 0.16266 0.17380 0.21925 0.29653 Alpha virt. eigenvalues -- 0.33734 0.46915 0.51175 0.52995 0.56073 Alpha virt. eigenvalues -- 0.56153 0.65205 0.69800 0.72225 0.73858 Alpha virt. eigenvalues -- 0.77567 0.78698 0.81067 0.85611 0.86339 Alpha virt. eigenvalues -- 0.86494 0.90294 0.92430 0.94140 0.96766 Alpha virt. eigenvalues -- 0.99436 1.03555 1.13535 1.17633 1.29031 Alpha virt. eigenvalues -- 1.32551 1.33846 1.39312 1.53375 1.55162 Alpha virt. eigenvalues -- 1.71785 1.78699 1.81466 1.91090 1.92134 Alpha virt. eigenvalues -- 1.97944 1.98249 2.02914 2.08511 2.11249 Alpha virt. eigenvalues -- 2.17414 2.25193 2.36835 2.37285 2.37793 Alpha virt. eigenvalues -- 2.43029 2.49895 2.63607 2.66227 2.76934 Alpha virt. eigenvalues -- 2.88976 3.07186 3.55720 3.68914 3.95428 Alpha virt. eigenvalues -- 4.21819 4.32360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058503 0.227570 -0.046961 -0.018737 0.365183 0.379148 2 N 0.227570 6.911057 0.286673 0.130642 -0.041678 -0.039036 3 C -0.046961 0.286673 4.991955 -0.049315 0.004905 -0.000740 4 N -0.018737 0.130642 -0.049315 6.501472 -0.007189 0.000921 5 H 0.365183 -0.041678 0.004905 -0.007189 0.479149 -0.022613 6 H 0.379148 -0.039036 -0.000740 0.000921 -0.022613 0.543422 7 H 0.375528 -0.040103 -0.001082 0.001012 -0.024062 -0.039369 8 H 0.006231 -0.042944 0.369162 0.018605 -0.000089 -0.000077 9 H 0.000368 -0.044912 0.371604 0.001298 -0.000034 -0.001405 10 H 0.000666 -0.043807 0.375732 0.001225 -0.000031 0.004614 11 O -0.011351 -0.109019 0.005361 0.270535 0.034950 0.000578 7 8 9 10 11 1 C 0.375528 0.006231 0.000368 0.000666 -0.011351 2 N -0.040103 -0.042944 -0.044912 -0.043807 -0.109019 3 C -0.001082 0.369162 0.371604 0.375732 0.005361 4 N 0.001012 0.018605 0.001298 0.001225 0.270535 5 H -0.024062 -0.000089 -0.000034 -0.000031 0.034950 6 H -0.039369 -0.000077 -0.001405 0.004614 0.000578 7 H 0.564108 -0.000082 0.004895 -0.001410 0.000585 8 H -0.000082 0.505192 -0.024442 -0.022990 -0.000149 9 H 0.004895 -0.024442 0.582293 -0.045743 -0.000050 10 H -0.001410 -0.022990 -0.045743 0.561043 -0.000047 11 O 0.000585 -0.000149 -0.000050 -0.000047 8.184763 Mulliken atomic charges: 1 1 C -0.336148 2 N -0.194441 3 C -0.307294 4 N 0.149531 5 H 0.211509 6 H 0.174556 7 H 0.159982 8 H 0.191585 9 H 0.156129 10 H 0.170748 11 O -0.376157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.209899 2 N -0.194441 3 C 0.211167 4 N 0.149531 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.376157 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.185322 2 N -0.505313 3 C 0.332312 4 N 0.561231 5 H 0.074814 6 H -0.008856 7 H -0.020822 8 H 0.035442 9 H -0.044752 10 H -0.032386 11 O -0.576991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230457 2 N -0.505313 3 C 0.290616 4 N 0.561231 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.576991 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.9444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6864 Y= 1.3409 Z= -0.1361 Tot= 3.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9159 YY= -28.9698 ZZ= -29.4983 XY= -1.8056 XZ= -0.1139 YZ= -0.0495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4546 YY= 1.4916 ZZ= 0.9630 XY= -1.8056 XZ= -0.1139 YZ= -0.0495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7892 YYY= 1.7053 ZZZ= -0.2546 XYY= 0.1983 XXY= 0.1951 XXZ= -0.3589 XZZ= -1.3513 YZZ= 0.2617 YYZ= -0.2503 XYZ= -0.0263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1019 YYYY= -181.8833 ZZZZ= -39.5475 XXXY= -4.1553 XXXZ= -0.6047 YYYX= -2.6407 YYYZ= -0.3312 ZZZX= -0.2989 ZZZY= -0.1294 XXYY= -78.7298 XXZZ= -52.8823 YYZZ= -36.6315 XXYZ= 0.0410 YYXZ= -0.1849 ZZXY= 1.9785 N-N= 1.834056938027D+02 E-N=-9.838884584508D+02 KE= 2.620587919437D+02 Exact polarizability: 53.565 2.506 39.411 0.107 0.056 28.270 Approx polarizability: 92.298 7.084 53.187 0.132 0.074 39.156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066826 -0.000028712 -0.000570980 2 7 0.000204858 0.000110745 0.000383924 3 6 0.000090194 0.000052633 -0.000582653 4 7 -0.000461778 0.000010873 0.000155009 5 1 0.000044317 0.000023013 -0.000180409 6 1 -0.000195785 -0.000029944 0.000118954 7 1 0.000127824 -0.000015537 0.000148792 8 1 0.000003992 0.000025767 -0.000168967 9 1 0.000065376 0.000123314 0.000145388 10 1 -0.000126323 -0.000140198 0.000166584 11 8 0.000180498 -0.000131955 0.000384357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582653 RMS 0.000218728 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.4056938027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 183.4056938027 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.473567933 A.U. after 9 cycles Convg = 0.8966D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15533 -14.45045 -14.40291 -10.23348 -10.22648 Alpha occ. eigenvalues -- -1.13703 -0.96126 -0.75409 -0.73763 -0.58074 Alpha occ. eigenvalues -- -0.51113 -0.50164 -0.49752 -0.42168 -0.42129 Alpha occ. eigenvalues -- -0.41504 -0.39953 -0.38027 -0.25744 -0.22421 Alpha virt. eigenvalues -- -0.02941 0.08458 0.12897 0.13479 0.14277 Alpha virt. eigenvalues -- 0.15106 0.16266 0.17380 0.21925 0.29653 Alpha virt. eigenvalues -- 0.33734 0.46915 0.51175 0.52995 0.56074 Alpha virt. eigenvalues -- 0.56151 0.65206 0.69800 0.72225 0.73858 Alpha virt. eigenvalues -- 0.77567 0.78698 0.81066 0.85611 0.86342 Alpha virt. eigenvalues -- 0.86491 0.90294 0.92430 0.94140 0.96766 Alpha virt. eigenvalues -- 0.99436 1.03555 1.13535 1.17633 1.29031 Alpha virt. eigenvalues -- 1.32551 1.33846 1.39312 1.53375 1.55162 Alpha virt. eigenvalues -- 1.71785 1.78699 1.81466 1.91090 1.92134 Alpha virt. eigenvalues -- 1.97944 1.98249 2.02914 2.08511 2.11249 Alpha virt. eigenvalues -- 2.17414 2.25193 2.36835 2.37285 2.37793 Alpha virt. eigenvalues -- 2.43029 2.49895 2.63607 2.66227 2.76934 Alpha virt. eigenvalues -- 2.88976 3.07186 3.55720 3.68914 3.95428 Alpha virt. eigenvalues -- 4.21819 4.32360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058502 0.227571 -0.046961 -0.018737 0.365181 0.375518 2 N 0.227571 6.911058 0.286673 0.130641 -0.041679 -0.040100 3 C -0.046961 0.286673 4.991955 -0.049315 0.004905 -0.001086 4 N -0.018737 0.130641 -0.049315 6.501473 -0.007189 0.001016 5 H 0.365181 -0.041679 0.004905 -0.007189 0.479162 -0.024043 6 H 0.375518 -0.040100 -0.001086 0.001016 -0.024043 0.564100 7 H 0.379159 -0.039038 -0.000736 0.000916 -0.022633 -0.039368 8 H 0.006231 -0.042944 0.369161 0.018604 -0.000089 -0.000081 9 H 0.000669 -0.043813 0.375736 0.001223 -0.000032 -0.001411 10 H 0.000365 -0.044907 0.371601 0.001300 -0.000033 0.004899 11 O -0.011351 -0.109019 0.005361 0.270535 0.034951 0.000585 7 8 9 10 11 1 C 0.379159 0.006231 0.000669 0.000365 -0.011351 2 N -0.039038 -0.042944 -0.043813 -0.044907 -0.109019 3 C -0.000736 0.369161 0.375736 0.371601 0.005361 4 N 0.000916 0.018604 0.001223 0.001300 0.270535 5 H -0.022633 -0.000089 -0.000032 -0.000033 0.034951 6 H -0.039368 -0.000081 -0.001411 0.004899 0.000585 7 H 0.543421 -0.000078 0.004611 -0.001404 0.000578 8 H -0.000078 0.505194 -0.022995 -0.024438 -0.000149 9 H 0.004611 -0.022995 0.561046 -0.045742 -0.000047 10 H -0.001404 -0.024438 -0.045742 0.582285 -0.000050 11 O 0.000578 -0.000149 -0.000047 -0.000050 8.184762 Mulliken atomic charges: 1 1 C -0.336146 2 N -0.194443 3 C -0.307294 4 N 0.149532 5 H 0.211499 6 H 0.159972 7 H 0.174572 8 H 0.191583 9 H 0.170755 10 H 0.156124 11 O -0.376155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.209897 2 N -0.194443 3 C 0.211169 4 N 0.149532 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.376155 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.185320 2 N -0.505314 3 C 0.332311 4 N 0.561232 5 H 0.074808 6 H -0.020777 7 H -0.008896 8 H 0.035441 9 H -0.032401 10 H -0.044734 11 O -0.576989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.230455 2 N -0.505314 3 C 0.290617 4 N 0.561232 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.576989 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 416.9444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6864 Y= 1.3409 Z= 0.1355 Tot= 3.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9160 YY= -28.9698 ZZ= -29.4983 XY= -1.8056 XZ= 0.1145 YZ= 0.0492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4546 YY= 1.4916 ZZ= 0.9631 XY= -1.8056 XZ= 0.1145 YZ= 0.0492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7891 YYY= 1.7054 ZZZ= 0.2572 XYY= 0.1983 XXY= 0.1949 XXZ= 0.3557 XZZ= -1.3513 YZZ= 0.2617 YYZ= 0.2494 XYZ= 0.0259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1022 YYYY= -181.8831 ZZZZ= -39.5473 XXXY= -4.1555 XXXZ= 0.6108 YYYX= -2.6407 YYYZ= 0.3483 ZZZX= 0.3053 ZZZY= 0.1473 XXYY= -78.7300 XXZZ= -52.8823 YYZZ= -36.6313 XXYZ= -0.0399 YYXZ= 0.1874 ZZXY= 1.9785 N-N= 1.834056938027D+02 E-N=-9.838884592613D+02 KE= 2.620587921614D+02 Exact polarizability: 53.566 2.506 39.411 -0.108 -0.057 28.270 Approx polarizability: 92.298 7.084 53.187 -0.136 -0.076 39.156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066691 -0.000028361 0.000576473 2 7 0.000204909 0.000110670 -0.000389547 3 6 0.000090369 0.000052651 0.000583227 4 7 -0.000462073 0.000010925 -0.000153789 5 1 0.000043999 0.000022902 0.000179726 6 1 0.000127373 -0.000014613 -0.000149609 7 1 -0.000194869 -0.000031077 -0.000120354 8 1 0.000003919 0.000025741 0.000170963 9 1 -0.000124088 -0.000140458 -0.000166368 10 1 0.000063157 0.000123642 -0.000145011 11 8 0.000180613 -0.000132023 -0.000385712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583227 RMS 0.000219557 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= 2 J= 1 Difference= 7.8277925070D-04 Isotropic polarizability= 40.42 Bohr**3. 1 2 3 1 0.535662D+02 2 0.250598D+01 0.394122D+02 3 -0.843072D-03 -0.564535D-03 0.282695D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.1136986575D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 7.0833128058D-04 Max difference in off-diagonal hyperpolarizabilities= 4.9418166072D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.146962D+02 K= 2 block: 1 2 1 -0.305560D+02 2 0.175425D+02 0.188273D+02 K= 3 block: 1 2 3 1 -0.255959D-01 2 -0.141075D-02 -0.446514D-02 3 0.569047D+02 0.300527D+02 0.309474D-01 Full mass-weighted force constant matrix: Low frequencies --- -1.2259 -0.0006 -0.0004 0.0007 8.4063 16.5050 Low frequencies --- 81.3960 165.2576 230.9905 Diagonal vibrational polarizability: 9.7065294 2.2399086 2.9238750 Diagonal vibrational hyperpolarizability: -4.8494812 -0.3099190 0.0093842 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 -- 81.3627 165.2560 230.9903 Red. masses -- 1.1217 1.8348 1.3350 Frc consts -- 0.0044 0.0295 0.0420 IR Inten -- 0.1336 0.6832 2.4203 Raman Activ -- 0.2472 0.2036 0.3766 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 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 2 7 0.00 0.00 0.06 0.00 0.00 0.21 0.00 0.00 -0.14 3 6 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.04 4 7 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 5 1 0.00 0.00 0.56 0.00 0.00 -0.28 0.00 0.00 0.13 6 1 -0.50 -0.02 -0.28 0.22 -0.13 0.07 -0.03 0.14 0.11 7 1 0.50 0.02 -0.28 -0.22 0.13 0.07 0.03 -0.14 0.11 8 1 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 0.62 9 1 0.06 0.05 -0.06 0.33 0.24 -0.40 0.09 0.47 -0.15 10 1 -0.06 -0.05 -0.06 -0.33 -0.24 -0.40 -0.09 -0.47 -0.15 11 8 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.02 4 5 6 A A A Frequencies -- 371.5935 384.5045 384.8682 Red. masses -- 4.0800 7.7003 2.4099 Frc consts -- 0.3319 0.6708 0.2103 IR Inten -- 6.3611 0.2320 3.4166 Raman Activ -- 1.9855 0.7051 1.4400 Depolar (P) -- 0.5161 0.7500 0.6998 Depolar (U) -- 0.6808 0.8571 0.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.18 0.00 0.00 0.00 0.10 0.16 -0.11 0.00 2 7 -0.05 0.15 0.00 0.00 0.00 -0.23 -0.08 -0.10 0.00 3 6 -0.14 -0.02 0.00 0.00 0.00 -0.11 0.07 0.20 0.00 4 7 0.03 0.01 0.00 0.00 0.00 0.57 -0.11 -0.06 0.00 5 1 0.33 0.46 0.00 0.01 0.00 0.08 0.23 0.16 0.00 6 1 0.37 0.06 0.00 0.08 0.30 0.29 0.27 -0.23 0.00 7 1 0.37 0.06 0.00 -0.06 -0.31 0.29 0.27 -0.22 -0.01 8 1 -0.32 0.02 0.00 0.01 0.00 -0.29 0.45 0.13 0.00 9 1 -0.10 -0.12 0.00 -0.04 -0.12 -0.04 -0.01 0.41 -0.01 10 1 -0.10 -0.12 0.00 0.04 0.13 -0.04 -0.01 0.41 0.01 11 8 -0.11 -0.29 0.00 0.00 0.00 -0.31 -0.08 0.03 0.00 7 8 9 A A A Frequencies -- 690.1994 859.8252 1029.4744 Red. masses -- 5.0918 4.5541 2.5900 Frc consts -- 1.4291 1.9837 1.6173 IR Inten -- 4.1864 6.7368 209.8394 Raman Activ -- 6.1170 4.7456 10.6737 Depolar (P) -- 0.1697 0.2865 0.2796 Depolar (U) -- 0.2901 0.4453 0.4370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.00 -0.06 0.36 0.00 0.10 -0.04 0.00 2 7 0.15 0.02 0.00 -0.09 -0.10 0.00 0.14 0.08 0.00 3 6 0.36 -0.14 0.00 0.11 -0.09 0.00 -0.04 0.15 0.00 4 7 -0.16 0.12 0.00 -0.13 -0.29 0.00 -0.17 -0.18 0.00 5 1 -0.09 -0.23 0.00 0.05 0.71 0.00 -0.01 -0.43 0.00 6 1 -0.16 0.26 -0.01 0.10 0.19 0.01 -0.18 0.25 -0.03 7 1 -0.16 0.25 0.01 0.10 0.19 -0.01 -0.18 0.25 0.03 8 1 0.37 -0.14 0.00 0.25 -0.12 0.00 -0.54 0.23 0.00 9 1 0.35 -0.13 0.00 0.10 -0.07 0.00 0.10 -0.25 0.03 10 1 0.35 -0.13 0.00 0.10 -0.07 0.00 0.10 -0.25 -0.03 11 8 -0.31 -0.07 0.00 0.11 0.08 0.00 0.02 0.03 0.00 10 11 12 A A A Frequencies -- 1070.1772 1128.4135 1176.4312 Red. masses -- 1.3712 1.2295 1.3544 Frc consts -- 0.9253 0.9224 1.1044 IR Inten -- 2.0729 0.2271 1.8180 Raman Activ -- 8.7385 5.3620 0.9881 Depolar (P) -- 0.7493 0.7500 0.7500 Depolar (U) -- 0.8567 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 0.11 0.00 0.00 0.08 2 7 -0.02 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 3 6 0.11 0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.12 4 7 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.06 0.48 0.00 0.00 0.00 -0.21 0.00 0.00 -0.16 6 1 0.21 -0.30 0.06 -0.04 -0.53 -0.15 -0.04 -0.35 -0.11 7 1 0.21 -0.30 -0.06 0.04 0.53 -0.15 0.04 0.35 -0.11 8 1 -0.43 0.15 0.00 0.00 0.00 0.15 0.00 0.00 -0.24 9 1 0.18 -0.30 0.05 -0.35 0.14 0.11 0.50 -0.17 -0.17 10 1 0.19 -0.30 -0.05 0.35 -0.14 0.11 -0.50 0.17 -0.17 11 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1321.4782 1358.9643 1432.9351 Red. masses -- 4.7208 2.9847 1.1808 Frc consts -- 4.8572 3.2476 1.4285 IR Inten -- 56.0281 40.2309 9.0269 Raman Activ -- 2.9781 6.3521 4.4272 Depolar (P) -- 0.7489 0.3608 0.6514 Depolar (U) -- 0.8564 0.5303 0.7889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.00 -0.15 -0.01 0.00 0.02 -0.10 0.00 2 7 -0.12 0.40 0.00 0.32 0.01 0.00 0.01 -0.06 0.00 3 6 0.05 -0.19 0.00 -0.16 -0.03 0.00 0.02 0.00 0.00 4 7 -0.13 -0.08 0.00 -0.07 -0.02 0.00 -0.01 0.04 0.00 5 1 0.09 0.15 0.00 -0.01 0.47 0.00 0.21 0.61 0.00 6 1 -0.06 0.05 0.05 0.34 -0.12 0.20 -0.25 0.42 0.08 7 1 -0.06 0.05 -0.05 0.34 -0.12 -0.20 -0.25 0.42 -0.08 8 1 0.63 -0.28 0.00 0.25 -0.10 0.00 -0.19 0.04 0.00 9 1 0.08 0.25 -0.15 -0.07 0.29 -0.14 -0.11 0.09 0.05 10 1 0.08 0.25 0.15 -0.07 0.29 0.14 -0.11 0.09 -0.05 11 8 0.12 -0.01 0.00 -0.04 -0.01 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 1467.7077 1505.3871 1520.2770 Red. masses -- 1.2063 1.0439 1.0570 Frc consts -- 1.5310 1.3938 1.4393 IR Inten -- 5.8286 3.4040 17.9119 Raman Activ -- 7.9132 27.6382 11.2838 Depolar (P) -- 0.7483 0.7500 0.7426 Depolar (U) -- 0.8561 0.8571 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 2 7 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 3 6 -0.09 0.08 0.00 0.00 0.00 -0.05 0.03 0.02 0.00 4 7 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.17 0.00 0.00 0.00 -0.24 -0.09 -0.23 0.00 6 1 -0.09 0.07 -0.01 -0.12 0.08 -0.02 0.37 0.29 0.35 7 1 -0.09 0.07 0.01 0.12 -0.08 -0.02 0.37 0.29 -0.35 8 1 0.64 -0.06 0.00 0.00 0.00 0.69 0.12 -0.01 0.00 9 1 0.22 -0.45 -0.04 0.08 -0.45 0.05 -0.23 -0.15 0.20 10 1 0.22 -0.45 0.04 -0.08 0.45 0.05 -0.23 -0.15 -0.20 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1524.1468 1550.2063 1587.0424 Red. masses -- 1.0463 1.0802 10.2221 Frc consts -- 1.4321 1.5295 15.1694 IR Inten -- 17.8309 13.8748 184.9727 Raman Activ -- 5.1443 27.9256 8.1953 Depolar (P) -- 0.7500 0.6604 0.2927 Depolar (U) -- 0.8571 0.7955 0.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.01 0.00 0.03 -0.09 0.00 2 7 0.00 0.00 -0.02 0.05 0.03 0.00 0.01 0.15 0.00 3 6 0.00 0.00 -0.02 0.04 0.01 0.00 -0.05 -0.02 0.00 4 7 0.00 0.00 0.00 -0.02 -0.01 0.00 0.49 -0.39 0.00 5 1 0.00 0.00 0.71 0.03 0.12 0.00 0.15 0.28 0.00 6 1 0.36 -0.25 0.05 -0.16 -0.21 -0.19 -0.17 0.19 0.01 7 1 -0.37 0.25 0.06 -0.16 -0.21 0.19 -0.17 0.19 -0.01 8 1 0.00 0.00 0.23 0.19 -0.03 0.00 0.26 -0.06 0.00 9 1 0.03 -0.15 0.01 -0.46 -0.14 0.35 -0.02 -0.09 -0.01 10 1 -0.03 0.15 0.01 -0.46 -0.14 -0.35 -0.02 -0.09 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.26 0.00 22 23 24 A A A Frequencies -- 3037.8487 3049.2476 3089.5469 Red. masses -- 1.0358 1.0359 1.1054 Frc consts -- 5.6317 5.6747 6.2169 IR Inten -- 38.1778 41.1767 33.8488 Raman Activ -- 80.2530 186.0733 91.0904 Depolar (P) -- 0.0826 0.0296 0.7500 Depolar (U) -- 0.1526 0.0576 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.04 0.00 0.00 0.00 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.09 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 -0.02 0.00 0.31 -0.08 0.00 0.00 0.00 0.00 6 1 -0.08 -0.06 0.16 -0.28 -0.23 0.53 0.02 0.02 -0.03 7 1 -0.08 -0.06 -0.16 -0.28 -0.23 -0.53 -0.02 -0.02 -0.03 8 1 -0.06 -0.32 0.00 0.02 0.10 0.00 0.00 0.00 0.02 9 1 0.33 0.15 0.53 -0.10 -0.04 -0.15 -0.37 -0.18 -0.57 10 1 0.33 0.15 -0.53 -0.10 -0.04 0.15 0.37 0.18 -0.57 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3103.4120 3163.0078 3178.5677 Red. masses -- 1.1055 1.0993 1.0980 Frc consts -- 6.2731 6.4801 6.5359 IR Inten -- 22.2424 3.8527 1.9538 Raman Activ -- 69.7731 58.7511 28.9325 Depolar (P) -- 0.7500 0.6325 0.6804 Depolar (U) -- 0.8571 0.7749 0.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.01 0.00 0.00 -0.09 0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.03 -0.08 0.00 0.00 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.11 -0.03 0.00 0.90 -0.25 0.00 6 1 0.33 0.26 -0.57 0.01 0.01 -0.03 0.09 0.08 -0.18 7 1 -0.33 -0.26 -0.57 0.01 0.01 0.03 0.09 0.08 0.18 8 1 0.00 0.00 0.00 0.17 0.92 0.00 -0.02 -0.12 0.00 9 1 0.02 0.01 0.03 0.11 0.05 0.19 -0.01 -0.01 -0.02 10 1 -0.02 -0.01 0.03 0.11 0.05 -0.19 -0.01 -0.01 0.02 11 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 74.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 202.37231 399.04167 578.53710 X 0.99881 -0.04869 0.00003 Y 0.04869 0.99881 0.00011 Z -0.00003 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42799 0.21705 0.14971 Rotational constants (GHZ): 8.91793 4.52269 3.11949 Zero-point vibrational energy 236040.4 (Joules/Mol) 56.41501 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.06 237.77 332.34 534.64 553.22 (Kelvin) 553.74 993.04 1237.10 1481.18 1539.74 1623.53 1692.62 1901.31 1955.24 2061.67 2111.70 2165.91 2187.34 2192.90 2230.40 2283.40 4370.78 4387.18 4445.16 4465.11 4550.86 4573.24 Zero-point correction= 0.089903 (Hartree/Particle) Thermal correction to Energy= 0.095958 Thermal correction to Enthalpy= 0.096902 Thermal correction to Gibbs Free Energy= 0.060618 Sum of electronic and zero-point Energies= -264.383615 Sum of electronic and thermal Energies= -264.377560 Sum of electronic and thermal Enthalpies= -264.376615 Sum of electronic and thermal Free Energies= -264.412900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.215 19.442 76.367 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.350 Vibrational 58.437 13.481 12.195 Vibration 1 0.600 1.962 3.858 Vibration 2 0.624 1.885 2.489 Vibration 3 0.653 1.794 1.871 Vibration 4 0.743 1.531 1.073 Vibration 5 0.753 1.503 1.021 Vibration 6 0.754 1.502 1.020 Q Log10(Q) Ln(Q) Total Bot 0.131135D-27 -27.882280 -64.201322 Total V=0 0.295230D+14 13.470160 31.016190 Vib (Bot) 0.676703D-40 -40.169602 -92.493927 Vib (Bot) 1 0.253064D+01 0.403230 0.928472 Vib (Bot) 2 0.122134D+01 0.086837 0.199949 Vib (Bot) 3 0.852300D+00 -0.069408 -0.159817 Vib (Bot) 4 0.489408D+00 -0.310329 -0.714559 Vib (Bot) 5 0.468744D+00 -0.329065 -0.757699 Vib (Bot) 6 0.468180D+00 -0.329587 -0.758902 Vib (V=0) 0.152348D+02 1.182838 2.723585 Vib (V=0) 1 0.307956D+01 0.488489 1.124787 Vib (V=0) 2 0.181972D+01 0.260006 0.598685 Vib (V=0) 3 0.148814D+01 0.172643 0.397525 Vib (V=0) 4 0.119966D+01 0.079057 0.182036 Vib (V=0) 5 0.118536D+01 0.073851 0.170048 Vib (V=0) 6 0.118498D+01 0.073710 0.169723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250452D+08 7.398725 17.036195 Rotational 0.773743D+05 4.888597 11.256410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023472 0.000072396 0.000002754 2 7 -0.000108500 0.000202100 -0.000002812 3 6 -0.000055560 0.000097761 0.000000289 4 7 -0.000012140 -0.000459690 0.000000610 5 1 -0.000022386 0.000044434 -0.000000338 6 1 0.000024427 -0.000036829 -0.000006675 7 1 0.000025457 -0.000036144 0.000005558 8 1 -0.000026166 0.000003644 0.000000999 9 1 0.000009979 -0.000032533 -0.000019264 10 1 0.000009683 -0.000034760 0.000019558 11 8 0.000131735 0.000179620 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459690 RMS 0.000101879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000023( 1) 0.000072( 12) 0.000003( 23) 2 N -0.000109( 2) 0.000202( 13) -0.000003( 24) 3 C -0.000056( 3) 0.000098( 14) 0.000000( 25) 4 N -0.000012( 4) -0.000460( 15) 0.000001( 26) 5 H -0.000022( 5) 0.000044( 16) 0.000000( 27) 6 H 0.000024( 6) -0.000037( 17) -0.000007( 28) 7 H 0.000025( 7) -0.000036( 18) 0.000006( 29) 8 H -0.000026( 8) 0.000004( 19) 0.000001( 30) 9 H 0.000010( 9) -0.000033( 20) -0.000019( 31) 10 H 0.000010( 10) -0.000035( 21) 0.000020( 32) 11 O 0.000132( 11) 0.000180( 22) -0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000459690 RMS 0.000101879 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 --- 0.00032 0.00174 0.00642 0.01356 0.02635 Eigenvalues --- 0.05265 0.06078 0.07007 0.08177 0.09380 Eigenvalues --- 0.10705 0.11146 0.11996 0.13487 0.16634 Eigenvalues --- 0.16743 0.23986 0.31583 0.48831 0.60496 Eigenvalues --- 0.73668 0.75068 0.75300 0.78781 0.91645 Eigenvalues --- 0.94876 1.40413 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- first point. TrRot= 0.000082 -0.000143 -0.000048 -0.000002 0.000013 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.72900 0.00002 0.00000 0.00034 0.00042 -2.72857 Y1 0.49339 0.00007 0.00000 0.00061 0.00048 0.49387 Z1 -0.00033 0.00000 0.00000 0.00009 0.00008 -0.00025 X2 0.01308 -0.00011 0.00000 0.00014 0.00022 0.01330 Y2 0.62668 0.00020 0.00000 -0.00008 -0.00022 0.62646 Z2 -0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00005 X3 1.30694 -0.00006 0.00000 -0.00052 -0.00043 1.30651 Y3 3.03667 0.00010 0.00000 0.00020 0.00006 3.03673 Z3 0.00010 0.00000 0.00000 0.00010 0.00004 0.00014 X4 1.50036 -0.00001 0.00000 0.00034 0.00042 1.50078 Y4 -1.43591 -0.00046 0.00000 -0.00107 -0.00122 -1.43713 Z4 0.00014 0.00000 0.00000 -0.00012 -0.00018 -0.00004 X5 -3.24391 -0.00002 0.00000 -0.00079 -0.00071 -3.24463 Y5 -1.50235 0.00004 0.00000 0.00097 0.00084 -1.50152 Z5 -0.00138 0.00000 0.00000 0.00102 0.00101 -0.00037 X6 -3.49636 0.00002 0.00000 0.00061 0.00068 -3.49568 Y6 1.42386 -0.00004 0.00000 -0.00042 -0.00055 1.42331 Z6 -1.68530 -0.00001 0.00000 -0.00055 -0.00055 -1.68585 X7 -3.49675 0.00003 0.00000 0.00073 0.00084 -3.49591 Y7 1.42205 -0.00004 0.00000 0.00124 0.00112 1.42316 Z7 1.68548 0.00001 0.00000 -0.00015 -0.00015 1.68533 X8 3.33496 -0.00003 0.00000 -0.00044 -0.00035 3.33461 Y8 2.65605 0.00000 0.00000 0.00089 0.00074 2.65679 Z8 -0.00006 0.00000 0.00000 0.00041 0.00032 0.00026 X9 0.81227 0.00001 0.00000 -0.00104 -0.00092 0.81135 Y9 4.14209 -0.00003 0.00000 -0.00008 -0.00023 4.14186 Z9 1.68376 -0.00002 0.00000 0.00001 -0.00005 1.68371 X10 0.81206 0.00001 0.00000 -0.00055 -0.00048 0.81158 Y10 4.14240 -0.00003 0.00000 -0.00025 -0.00040 4.14200 Z10 -1.68330 0.00002 0.00000 -0.00006 -0.00012 -1.68342 X11 0.40200 0.00013 0.00000 0.00023 0.00030 0.40230 Y11 -3.47498 0.00018 0.00000 -0.00046 -0.00060 -3.47558 Z11 0.00019 0.00000 0.00000 -0.00034 -0.00039 -0.00020 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-2.913776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6N2O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dimethylnitrosamine||0,1|C,-1.4 441230409,0.2610931754,-0.0001731483|N,0.0069207949,0.3316243947,-0.00 00252734|C,0.6916013248,1.606937176,0.0000525466|N,0.7939559109,-0.759 8518074,0.0000751839|H,-1.7166046016,-0.7950117528,-0.0007300517|H,-1. 850194823,0.7534736455,-0.8918215038|H,-1.8504001014,0.7525158584,0.89 19193147|H,1.764783252,1.405521518,-0.0000319139|H,0.4298328943,2.1918 981135,0.8910074828|H,0.4297228344,2.1920614302,-0.8907628061|O,0.2127 317376,-1.838881129,0.0000992143||Version=x86-Win32-G03RevB.04|State=1 -A|HF=-264.4735177|RMSD=3.185e-009|RMSF=1.019e-004|Dipole=-0.5269589,1 .4506713,-0.0001138|DipoleDeriv=0.3473426,-0.1137051,-0.0000918,0.0038 878,-0.094967,-0.0000356,-0.000001,-0.00015,0.30365,-0.3439475,0.57156 24,0.0000198,0.0822982,-0.9673456,0.0000142,-0.0000623,0.0001559,-0.20 46402,0.1172546,0.2260799,-0.0000052,0.1488301,0.5711338,0.0000454,0.0 000251,-0.0000233,0.3084966,-0.0505316,-0.241594,-0.0000143,-0.5123558 ,1.8158855,-0.0000751,-0.0000026,-0.0001096,-0.0816965,0.0935705,0.003 3171,0.0000292,-0.1057134,0.0355496,-0.0000842,-0.000008,-0.0000447,0. 095287,-0.0216373,0.0594129,-0.0040381,0.0566765,0.04829,0.0855259,-0. 0659965,0.0795362,-0.0710862,-0.0217313,0.0594294,0.0040935,0.0566282, 0.0484107,-0.0854033,0.0660816,-0.079393,-0.071241,-0.0547338,-0.03839 86,0.0000071,0.0547406,0.0710614,-0.0000192,0.0000083,-0.0000081,0.089 9419,0.0523461,0.0076798,0.0697805,-0.0248988,-0.0855243,-0.0501725,0. 033529,-0.1136789,-0.082496,0.0523369,0.0077296,-0.0697983,-0.024879,- 0.0855079,0.0501768,-0.0335563,0.1136699,-0.0824528,-0.1702692,-0.5415 133,0.0000175,0.2647856,-1.3569862,0.0000278,-0.0000172,0.0000455,-0.2 037629|Polar=39.4099941,-2.4997598,53.5683673,0.0005642,-0.0008433,28. 2695406|PolarDeriv=0.0590637,-2.8153126,0.8941038,-0.0024823,0.0005979 ,2.8497584,0.624257,1.8992767,2.0422798,0.0004347,0.0046365,-3.1616007 ,-0.0023914,0.0010971,0.0032075,3.5845874,-3.5524527,-0.0039741,-1.012 1728,3.4578667,-1.1330818,0.0004683,-0.0003269,-1.1894753,0.1523264,-0 .4825006,8.0251576,-0.0000476,-0.0005956,1.591519,-0.000867,-0.0001657 ,0.0000615,-0.4234158,0.8903895,-0.0002663,-4.1729903,-0.6164587,-1.42 88297,0.0006682,-0.0004839,1.6528444,2.227766,0.4277428,-6.3932002,-0. 000358,-0.0000724,-4.1744036,0.0008469,-0.0002155,-0.0008258,1.0850206 ,-5.3403634,-0.0012679,4.8667745,-2.1481084,8.4181277,-0.0001082,0.000 0259,0.5873123,-2.3110158,2.3127356,-0.3016426,0.0001275,-0.0000019,-1 .2424265,-0.0001707,-0.0000712,-0.0002661,2.2429475,-0.2891987,0.00033 07,-0.4774124,-2.3206574,-1.1307052,-0.0007525,-0.000739,-0.3080641,-3 .1581721,-1.7244166,-4.1798963,-0.0011257,-0.0021448,-0.1502309,0.0000 992,-0.0011382,-0.0013112,-1.465438,-0.9810262,-0.0018075,-3.4096241,2 .0474917,-0.414423,-2.7239072,0.5973131,-1.2105694,1.647879,-2.0633286 ,2.2070426,0.492985,-1.8921395,1.4628932,-2.0687061,0.9307877,-0.89698 33,-2.9788863,2.4639899,-4.8458035,-3.4133026,2.0456549,-0.4133091,2.7 262827,-0.5968132,-1.2112866,1.6459184,-2.0626098,2.2027974,-0.4921279 ,1.8897984,1.4619259,2.0720091,-0.9309488,0.8947467,-2.9807493,2.46225 75,4.8506035,8.1330547,1.1193368,0.8430437,-0.0003805,-0.0000084,0.236 7782,-0.5033158,1.1446414,-1.4364043,0.0000085,-0.0001884,0.1793175,-0 .0002586,-0.0000011,0.0002003,1.8631723,0.7677238,-0.0001571,-0.323485 9,1.3161521,-1.1448794,1.6995031,0.0191696,-0.7947781,-0.3039205,-0.06 33269,6.1103437,0.1676164,3.1890234,1.7771712,0.5518188,0.289389,2.961 7361,-0.4637044,4.0253691,4.9152897,-0.3242116,1.3161027,-1.1452358,-1 .6994738,-0.0189648,-0.7947626,-0.3039215,-0.0638488,6.1110922,-0.1672 65,-3.1888084,1.7769745,-0.5520838,-0.2890411,-2.9609878,-0.4639743,4. 024801,-4.9133838,0.0743069,-3.4020679,-3.3448112,0.0001822,0.0002296, 0.1822428,0.2821989,0.6756349,-14.3875699,-0.0002481,0.0004926,0.47886 06,-0.0002965,0.0003078,0.0004221,0.0004403,-4.4714897,0.0004364|Hyper Polar=-18.80413,17.5775552,30.5469809,14.6559376,-0.0044639,0.0014015, -0.0255971,-30.0277415,56.9178997,0.0309474|PG=C01 [X(C2H6N2O1)]|NImag =0||0.46133955,-0.01385171,0.62255993,-0.00001115,-0.00001059,0.569982 62,-0.19656029,-0.00411121,-0.00000933,0.61307571,-0.02526745,-0.11856 601,-0.00000605,0.04637787,0.65941852,-0.00000684,-0.00000225,-0.06652 294,0.00004330,0.00000195,0.10131146,-0.01183569,-0.03056893,-0.000004 20,-0.14559553,-0.05184488,-0.00000875,0.59136526,-0.00090507,0.004742 27,-0.00000043,-0.05923311,-0.19984661,-0.00000883,-0.05962819,0.52940 359,-0.00000184,-0.00000172,-0.00327880,-0.00000588,-0.00000998,-0.057 61167,0.00000073,-0.00000599,0.57035538,-0.03596438,0.04025797,-0.0000 0383,-0.24649065,0.05230157,-0.00001912,0.02067372,-0.01338464,0.00000 309,0.55438348,0.03532741,0.01668110,0.00001628,0.04148604,-0.14403263 ,0.00000351,0.00132993,-0.05229092,0.00000633,0.18555066,0.64023124,-0 .00000303,0.00000481,0.01697288,-0.00001950,0.00000687,-0.01744348,0.0 0000109,-0.00000069,-0.01696184,0.00002766,-0.00001985,0.04950331,-0.0 6526474,-0.06034741,-0.00003015,-0.01651133,-0.03905627,-0.00002020,-0 .00645961,0.00309303,-0.00000188,0.00250786,-0.00760185,0.00000151,0.0 7779688,-0.07081708,-0.30873109,-0.00014247,-0.00863806,0.00136831,0.0 0000373,0.00010480,0.00027858,-0.00000100,-0.00167041,-0.00376552,-0.0 0000244,0.07767439,0.33384589,-0.00003660,-0.00013922,-0.05289206,-0.0 0000346,-0.00000008,-0.00168498,0.00000030,0.00000146,-0.00023015,0.00 000044,-0.00000433,0.00235861,0.00003619,0.00015399,0.05019028,-0.0749 6745,0.03837572,-0.07042516,-0.02892997,0.02153117,-0.02767175,0.00155 380,0.00219633,-0.00126021,-0.00439766,-0.00778721,0.00211410,0.003515 81,-0.00173185,0.00838619,0.09366517,0.04041021,-0.10433772,0.09772898 ,-0.00013168,0.00200159,-0.00477092,-0.00026203,0.00063922,-0.00119756 ,-0.00093369,-0.00197277,0.00319774,0.01127922,-0.00985223,0.02690519, -0.04734073,0.10501599,-0.07287935,0.09839633,-0.22826521,-0.00421674, -0.00161187,0.00804389,0.00033101,0.00020453,0.00035475,0.00225617,-0. 00225668,-0.00116170,0.00168428,-0.00082695,0.00195291,0.08186260,-0.1 0699870,0.24140363,-0.07499058,0.03832188,0.07049370,-0.02894295,0.021 49596,0.02768268,0.00155321,0.00219705,0.00126097,-0.00439000,-0.00779 053,-0.00211731,0.00351850,-0.00172427,-0.00838632,0.00562964,-0.00592 137,-0.00850274,0.09369529,0.04034994,-0.10412397,-0.09758205,-0.00013 145,0.00199586,0.00476751,-0.00025942,0.00063973,0.00119651,-0.0009278 3,-0.00196649,-0.00319576,0.01128611,-0.00983205,-0.02691899,-0.005933 20,0.00731338,0.01316410,-0.04727309,0.10478207,0.07294215,-0.09824886 ,-0.22843098,0.00421460,0.00161512,0.00806217,-0.00032956,-0.00020466, 0.00035451,-0.00225838,0.00225015,-0.00116609,-0.00167091,0.00081379,0 .00192188,0.00850156,-0.01313371,-0.02207392,-0.08193995,0.10683730,0. 24158504,0.00041715,-0.00400057,-0.00000034,-0.02132053,-0.00312273,-0 .00000033,-0.31256557,0.04850944,0.00002108,0.00048147,0.00721373,0.00 000032,-0.00115119,0.00055785,0.00000023,0.00018974,0.00018720,-0.0000 4607,0.00018889,0.00018689,0.00004659,0.34246633,0.00053110,-0.0057752 5,0.00000014,-0.03724066,0.00429131,0.00000245,0.06124115,-0.06163924, -0.00000457,-0.00398005,0.00053286,-0.00000154,-0.00184933,-0.00022597 ,-0.00000016,0.00016000,0.00004527,-0.00014636,0.00015953,0.00004496,0 .00014625,-0.05157904,0.06656322,-0.00000095,0.00000024,0.00068362,-0. 00000363,0.00000054,-0.00092880,0.00002310,-0.00000387,-0.05135419,0.0 0000022,-0.00000022,-0.00086432,-0.00000007,-0.00000046,0.00043014,0.0 0043590,0.00001571,0.00022665,-0.00043615,-0.00001669,0.00022644,-0.00 002242,0.00000636,0.04787574,0.00168664,-0.00004941,-0.00151664,0.0050 8619,-0.01519774,-0.01427185,-0.06981850,0.03555680,0.05543508,-0.0021 8310,0.00276137,-0.00070408,0.00027664,0.00001855,0.00012023,-0.000192 79,-0.00002831,0.00008147,0.00011229,0.00054787,0.00061111,-0.00439549 ,0.01531163,0.02702785,0.06666292,0.00226240,0.00079470,-0.00060190,0. 00667862,-0.02988250,-0.02195982,0.03265172,-0.11258384,-0.10358112,-0 .00528220,0.00222348,-0.00514390,0.00032567,-0.00018089,0.00023173,-0. 00052861,0.00005327,0.00005136,-0.00092825,0.00031374,0.00042870,0.001 61557,-0.00231257,-0.00378859,-0.03251099,0.13483019,0.00015245,0.0002 2556,0.00021697,-0.00268108,-0.00239859,0.00862261,0.05509863,-0.10692 879,-0.22732244,-0.00077027,0.00209555,-0.00013995,-0.00008893,-0.0000 4399,0.00018494,0.00007451,0.00004082,-0.00040195,-0.00064009,-0.00037 880,-0.00004358,-0.00010630,0.00197602,0.00181620,-0.05894359,0.118926 17,0.24009442,0.00168668,-0.00005231,0.00151738,0.00508591,-0.01519869 ,0.01426917,-0.06983004,0.03558017,-0.05544817,-0.00218382,0.00276071, 0.00070297,0.00027697,0.00001882,-0.00011967,0.00011256,0.00054976,-0. 00061151,-0.00019296,-0.00002788,-0.00008211,-0.00439786,0.01531637,-0 .02702364,0.00260573,-0.00417385,0.00816399,0.06667655,0.00226307,0.00 079409,0.00060239,0.00668409,-0.02988347,0.02195331,0.03267235,-0.1126 2539,0.10359810,-0.00528400,0.00222055,0.00514272,0.00032601,-0.000180 32,-0.00023161,-0.00092821,0.00031516,-0.00042910,-0.00052865,0.000053 56,-0.00005139,0.00161557,-0.00231297,0.00378677,-0.00417416,0.0107021 4,-0.01327253,-0.03253715,0.13487431,-0.00015231,-0.00022576,0.0002163 6,0.00268019,0.00239372,0.00862296,-0.05511163,0.10694750,-0.22727063, 0.00076996,-0.00209682,-0.00013967,0.00008897,0.00004351,0.00018526,0. 00064013,0.00037813,-0.00004255,-0.00007432,-0.00004046,-0.00040165,0. 00010747,-0.00197901,0.00182039,-0.00816815,0.01327957,-0.02258331,0.0 5896002,-0.11894163,0.24003674,-0.00554689,-0.00397401,-0.00001027,0.0 6110343,0.00798120,0.00000369,0.00095897,0.00601818,-0.00000296,-0.282 43693,-0.25325025,-0.00000373,0.00149421,0.00620726,0.00000246,0.00382 114,0.00219142,0.00004089,0.00381868,0.00218207,-0.00003511,0.00008706 ,0.00192928,-0.00000021,0.00015945,-0.00011009,-0.00025933,0.00016028, -0.00010891,0.00025967,0.21638059,-0.01030283,-0.00403804,-0.00000430, 0.00825956,-0.14686437,0.00000935,0.01456351,0.00328262,0.00000100,-0. 24664737,-0.45786091,0.00001205,0.00487043,-0.00272470,0.00000202,0.00 198658,0.00077885,0.00045334,0.00199174,0.00077921,-0.00045269,-0.0011 8392,0.00078838,0.00000021,-0.00223560,-0.00395772,-0.00024143,-0.0022 3594,-0.00395767,0.00024127,0.23093384,0.61377435,-0.00000252,0.000001 47,-0.00868247,0.00000154,0.00000839,0.00952878,-0.00000071,-0.0000002 3,0.01296508,-0.00000595,0.00000608,-0.03095775,0.00000119,0.00000228, -0.00241684,-0.00265789,-0.00216567,-0.00003651,0.00265953,0.00216731, -0.00003382,-0.00000024,0.00000042,0.00006812,0.00032857,0.00215780,-0 .00044392,-0.00032843,-0.00215704,-0.00044388,0.00000490,-0.00002081,0 .02045321||-0.00002347,-0.00007240,-0.00000275,0.00010850,-0.00020210, 0.00000281,0.00005556,-0.00009776,-0.00000029,0.00001214,0.00045969,-0 .00000061,0.00002239,-0.00004443,0.00000034,-0.00002443,0.00003683,0.0 0000667,-0.00002546,0.00003614,-0.00000556,0.00002617,-0.00000364,-0.0 0000100,-0.00000998,0.00003253,0.00001926,-0.00000968,0.00003476,-0.00 001956,-0.00013173,-0.00017962,0.00000068|||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 33 minutes 23.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 04:30:19 2010.