Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------- Azomethane ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7096 -0.56132 -0.00015 N -0.24247 -0.57282 0.00007 N 0.24247 0.57282 -0.00007 C 1.7096 0.56132 0.00014 H -2.05127 -1.11425 -0.88282 H -2.11966 0.45495 -0.0004 H -2.05153 -1.11393 0.88262 H 2.05153 1.11392 -0.88263 H 2.11966 -0.45495 0.0004 H 2.05127 1.11427 0.88281 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 -1.709597 -0.561315 -0.000147 2 7 0 -0.242474 -0.572823 0.000074 3 7 0 0.242474 0.572823 -0.000071 4 6 0 1.709597 0.561316 0.000145 5 1 0 -2.051270 -1.114254 -0.882816 6 1 0 -2.119656 0.454955 -0.000395 7 1 0 -2.051533 -1.113929 0.882624 8 1 0 2.051530 1.113918 -0.882635 9 1 0 2.119656 -0.454955 0.000404 10 1 0 2.051273 1.114266 0.882805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467168 0.000000 3 N 2.257620 1.244057 0.000000 4 C 3.598775 2.257621 1.467168 0.000000 5 H 1.096169 2.084319 2.981062 4.210851 0.000000 6 H 1.095880 2.140126 2.365069 3.830729 1.801599 7 H 1.096169 2.084318 2.981065 4.210856 1.765440 8 H 4.210851 2.981061 2.084319 1.096169 4.668802 9 H 3.830729 2.365069 2.140126 1.095880 4.314090 10 H 4.210857 2.981066 2.084318 1.096169 4.991450 6 7 8 9 10 6 H 0.000000 7 H 1.801599 0.000000 8 H 4.314089 4.991449 0.000000 9 H 4.335862 4.314090 1.801599 0.000000 10 H 4.314090 4.668818 1.765440 1.801599 0.000000 Stoichiometry C2H6N2 Framework group C1[X(C2H6N2)] Deg. of freedom 24 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 1.798055 0.069239 0.000147 2 7 0 0.426794 -0.452512 -0.000074 3 7 0 -0.426794 0.452511 0.000071 4 6 0 -1.798055 -0.069239 -0.000145 5 1 0 2.310912 -0.330084 0.882816 6 1 0 1.828498 1.164697 0.000395 7 1 0 2.311046 -0.329688 -0.882624 8 1 0 -2.311039 0.329678 0.882635 9 1 0 -1.828498 -1.164697 -0.000404 10 1 0 -2.310919 0.330094 -0.882805 --------------------------------------------------------------------- Rotational constants (GHZ): 41.5957939 4.4285819 4.2120183 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.397831639760 0.130843467101 0.000277664868 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 3.397831639760 0.130843467101 0.000277664868 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 3.397831639760 0.130843467101 0.000277664868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.397831639760 0.130843467101 0.000277664868 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.806523474171 -0.855122964812 -0.000140777190 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 0.806523474171 -0.855122964812 -0.000140777190 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 0.806523474171 -0.855122964812 -0.000140777190 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.806523474171 -0.855122964812 -0.000140777190 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.806523396230 0.855122719655 0.000133899417 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 N3 Shell 10 SP 3 bf 32 - 35 -0.806523396230 0.855122719655 0.000133899417 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 N3 Shell 11 SP 1 bf 36 - 39 -0.806523396230 0.855122719655 0.000133899417 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.806523396230 0.855122719655 0.000133899417 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.397831745129 -0.130843299724 -0.000273557096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.397831745129 -0.130843299724 -0.000273557096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.397831745129 -0.130843299724 -0.000273557096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.397831745129 -0.130843299724 -0.000273557096 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.366990645494 -0.623768380490 1.668280947975 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 4.366990645494 -0.623768380490 1.668280947975 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.455360637202 2.200957818213 0.000746742138 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 3.455360637202 2.200957818213 0.000746742138 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.367243189225 -0.623019922600 -1.667917133668 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 4.367243189225 -0.623019922600 -1.667917133668 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.367230115395 0.623001435302 1.667937519428 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 -4.367230115395 0.623001435302 1.667937519428 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.455360762184 -2.200957598047 -0.000764015880 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 -3.455360762184 -2.200957598047 -0.000764015880 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.367003507720 0.623787359458 -1.668260562216 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 -4.367003507720 0.623787359458 -1.668260562216 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192199. 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) = -189.275397839 A.U. after 11 cycles Convg = 0.7195D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 37.38 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37601 -14.37549 -10.20353 -10.20353 -1.02442 Alpha occ. eigenvalues -- -0.78861 -0.68990 -0.56017 -0.46740 -0.46404 Alpha occ. eigenvalues -- -0.45918 -0.41993 -0.38647 -0.34853 -0.32279 Alpha occ. eigenvalues -- -0.22146 Alpha virt. eigenvalues -- -0.02795 0.12223 0.12279 0.15618 0.16060 Alpha virt. eigenvalues -- 0.17435 0.18126 0.18527 0.20531 0.39082 Alpha virt. eigenvalues -- 0.52364 0.53742 0.54443 0.55465 0.60841 Alpha virt. eigenvalues -- 0.62373 0.74428 0.74625 0.77439 0.80121 Alpha virt. eigenvalues -- 0.80171 0.85191 0.85595 0.87823 0.89729 Alpha virt. eigenvalues -- 0.90532 0.93543 0.95701 1.00442 1.23093 Alpha virt. eigenvalues -- 1.28661 1.37807 1.39775 1.42159 1.56679 Alpha virt. eigenvalues -- 1.63445 1.78445 1.94551 1.96088 2.02501 Alpha virt. eigenvalues -- 2.09919 2.12488 2.16704 2.25873 2.27607 Alpha virt. eigenvalues -- 2.32348 2.38083 2.50985 2.52893 2.64386 Alpha virt. eigenvalues -- 2.89117 2.91144 3.66080 3.82908 4.22571 Alpha virt. eigenvalues -- 4.27337 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.37601 -14.37549 -10.20353 -10.20353 -1.02442 1 1 C 1S 0.00000 0.00001 0.71265 -0.69131 -0.04072 2 2S 0.00016 -0.00003 0.03575 -0.03474 0.07816 3 2PX -0.00016 0.00023 -0.00019 0.00014 -0.05623 4 2PY -0.00009 0.00009 -0.00016 0.00017 -0.01038 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00006 -0.00056 -0.01068 0.01111 0.01322 7 3PX 0.00030 0.00034 0.00017 -0.00030 0.01111 8 3PY 0.00026 -0.00005 0.00015 -0.00066 0.00263 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00011 -0.00663 0.00641 0.01111 11 4YY 0.00000 0.00003 -0.00663 0.00643 -0.00207 12 4ZZ -0.00003 0.00004 -0.00661 0.00640 -0.00297 13 4XY 0.00003 0.00001 0.00002 0.00002 0.00330 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 0.70211 -0.70193 -0.00012 0.00005 -0.14969 17 2S 0.02462 -0.02429 -0.00025 -0.00011 0.31582 18 2PX -0.00005 0.00005 -0.00004 0.00012 -0.08023 19 2PY 0.00125 -0.00128 -0.00004 0.00010 0.14399 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3S 0.00242 -0.00240 0.00227 0.00000 0.24308 22 3PX 0.00012 0.00084 0.00023 -0.00207 0.00493 23 3PY -0.00051 0.00016 0.00006 0.00079 0.04201 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 25 4XX -0.00580 0.00538 -0.00034 0.00040 0.00281 26 4YY -0.00571 0.00533 -0.00022 0.00019 0.00340 27 4ZZ -0.00572 0.00576 -0.00017 -0.00011 -0.01447 28 4XY 0.00011 0.00056 -0.00016 -0.00002 -0.01316 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 N 1S 0.70189 0.70215 -0.00012 -0.00005 -0.14969 32 2S 0.02462 0.02430 -0.00025 0.00010 0.31582 33 2PX 0.00005 0.00005 0.00004 0.00012 0.08023 34 2PY -0.00125 -0.00128 0.00004 0.00010 -0.14399 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00242 0.00240 0.00227 0.00007 0.24308 37 3PX -0.00012 0.00084 -0.00016 -0.00207 -0.00493 38 3PY 0.00051 0.00016 -0.00009 0.00079 -0.04201 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX -0.00580 -0.00539 -0.00033 -0.00041 0.00281 41 4YY -0.00571 -0.00533 -0.00022 -0.00020 0.00340 42 4ZZ -0.00571 -0.00576 -0.00017 0.00010 -0.01447 43 4XY 0.00011 -0.00056 -0.00016 0.00002 -0.01316 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.69130 0.71266 -0.04072 47 2S 0.00016 0.00003 0.03468 0.03581 0.07816 48 2PX 0.00016 0.00023 0.00019 0.00015 0.05623 49 2PY 0.00009 0.00009 0.00016 0.00017 0.01038 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00006 0.00056 -0.01033 -0.01143 0.01322 52 3PX -0.00030 0.00033 -0.00016 -0.00030 -0.01111 53 3PY -0.00026 -0.00005 -0.00013 -0.00066 -0.00263 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00006 0.00011 -0.00644 -0.00661 0.01111 56 4YY 0.00000 -0.00003 -0.00643 -0.00663 -0.00207 57 4ZZ -0.00003 -0.00004 -0.00641 -0.00660 -0.00297 58 4XY 0.00003 -0.00001 0.00002 -0.00002 0.00330 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 0.00001 0.00003 -0.00010 0.00005 0.01410 62 2S -0.00009 0.00003 0.00197 -0.00206 -0.00059 63 6 H 1S 0.00000 0.00009 -0.00003 0.00006 0.01696 64 2S -0.00028 -0.00007 0.00180 -0.00158 0.00244 65 7 H 1S 0.00001 0.00003 -0.00010 0.00005 0.01410 66 2S -0.00009 0.00003 0.00197 -0.00206 -0.00059 67 8 H 1S 0.00001 -0.00003 -0.00009 -0.00005 0.01410 68 2S -0.00009 -0.00003 0.00191 0.00212 -0.00059 69 9 H 1S 0.00000 -0.00009 -0.00003 -0.00006 0.01696 70 2S -0.00028 0.00007 0.00175 0.00163 0.00244 71 10 H 1S 0.00001 -0.00003 -0.00009 -0.00005 0.01410 72 2S -0.00009 -0.00003 0.00191 0.00212 -0.00059 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.78861 -0.68990 -0.56017 -0.46740 -0.46404 1 1 C 1S -0.11949 -0.13249 0.06658 0.01827 0.00710 2 2S 0.23333 0.26082 -0.13223 -0.03421 -0.01295 3 2PX -0.06222 0.03652 -0.18235 -0.13622 -0.18711 4 2PY -0.03116 -0.01771 -0.10325 -0.23525 0.17477 5 2PZ -0.00001 0.00000 -0.00004 -0.00006 0.00003 6 3S 0.17251 0.25609 -0.16199 -0.04539 -0.01999 7 3PX 0.00659 0.01256 -0.05578 -0.05918 -0.07703 8 3PY -0.00428 -0.00232 -0.03956 -0.10610 0.08632 9 3PZ 0.00000 0.00000 -0.00001 -0.00003 0.00001 10 4XX 0.00519 -0.00721 0.01526 0.00935 0.00744 11 4YY -0.00107 0.00195 -0.00623 -0.00979 0.00446 12 4ZZ -0.00272 0.00282 -0.00760 -0.00090 -0.01309 13 4XY 0.00475 -0.00120 0.01379 0.01157 0.00234 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S -0.08087 0.02871 -0.10180 -0.03172 0.03058 17 2S 0.17254 -0.06651 0.22754 0.06964 -0.06016 18 2PX 0.16119 0.16974 0.11086 0.26068 0.14573 19 2PY 0.03288 -0.07830 -0.05234 -0.15292 0.21523 20 2PZ 0.00002 -0.00001 0.00000 -0.00002 0.00006 21 3S 0.22021 -0.06310 0.33269 0.10974 -0.12106 22 3PX 0.04355 0.04832 0.02970 0.09911 0.07422 23 3PY 0.03244 -0.02377 -0.00977 -0.06485 0.10460 24 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00003 25 4XX -0.00048 0.01277 -0.00720 0.00922 -0.01449 26 4YY -0.00376 -0.00702 -0.01328 -0.01531 0.02520 27 4ZZ -0.00561 0.00324 -0.00259 0.00372 -0.00163 28 4XY 0.01436 0.01538 0.00883 0.00812 0.01007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 N 1S 0.08087 0.02871 0.10180 -0.03172 -0.03058 32 2S -0.17254 -0.06651 -0.22754 0.06964 0.06016 33 2PX 0.16119 -0.16974 0.11086 -0.26068 0.14573 34 2PY 0.03288 0.07830 -0.05234 0.15292 0.21523 35 2PZ 0.00002 0.00001 0.00000 0.00002 0.00006 36 3S -0.22021 -0.06310 -0.33269 0.10974 0.12106 37 3PX 0.04355 -0.04832 0.02970 -0.09911 0.07422 38 3PY 0.03244 0.02377 -0.00977 0.06485 0.10460 39 3PZ 0.00001 0.00000 0.00000 0.00001 0.00003 40 4XX 0.00048 0.01277 0.00720 0.00922 0.01449 41 4YY 0.00376 -0.00702 0.01328 -0.01531 -0.02520 42 4ZZ 0.00561 0.00324 0.00259 0.00372 0.00163 43 4XY -0.01436 0.01538 -0.00883 0.00812 -0.01007 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S 0.11949 -0.13249 -0.06658 0.01827 -0.00710 47 2S -0.23333 0.26082 0.13223 -0.03421 0.01295 48 2PX -0.06222 -0.03652 -0.18235 0.13622 -0.18711 49 2PY -0.03116 0.01771 -0.10325 0.23525 0.17477 50 2PZ -0.00001 0.00000 -0.00004 0.00006 0.00003 51 3S -0.17251 0.25609 0.16199 -0.04539 0.01999 52 3PX 0.00659 -0.01256 -0.05578 0.05918 -0.07703 53 3PY -0.00428 0.00232 -0.03956 0.10610 0.08632 54 3PZ 0.00000 0.00000 -0.00001 0.00003 0.00001 55 4XX -0.00519 -0.00721 -0.01526 0.00935 -0.00744 56 4YY 0.00107 0.00195 0.00623 -0.00979 -0.00446 57 4ZZ 0.00272 0.00282 0.00760 -0.00090 0.01309 58 4XY -0.00475 -0.00120 -0.01379 0.01157 -0.00234 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.06636 0.10079 -0.08113 -0.00869 -0.09444 62 2S 0.00918 0.02828 -0.03948 -0.00392 -0.06675 63 6 H 1S 0.06070 0.08380 -0.10942 -0.14911 0.09081 64 2S 0.00811 0.01968 -0.05335 -0.09116 0.06183 65 7 H 1S 0.06636 0.10079 -0.08113 -0.00869 -0.09444 66 2S 0.00918 0.02828 -0.03948 -0.00392 -0.06675 67 8 H 1S -0.06636 0.10079 0.08113 -0.00869 0.09444 68 2S -0.00918 0.02828 0.03948 -0.00392 0.06675 69 9 H 1S -0.06070 0.08380 0.10942 -0.14911 -0.09081 70 2S -0.00811 0.01968 0.05335 -0.09116 -0.06183 71 10 H 1S -0.06636 0.10079 0.08113 -0.00869 0.09444 72 2S -0.00918 0.02828 0.03948 -0.00392 0.06675 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.45918 -0.41993 -0.38647 -0.34853 -0.32279 1 1 C 1S 0.00000 0.00000 0.00850 0.00085 0.00000 2 2S 0.00000 0.00000 -0.01960 -0.00248 0.00000 3 2PX -0.00002 -0.00002 0.24126 0.01371 0.00002 4 2PY -0.00006 -0.00007 -0.20330 0.25302 0.00005 5 2PZ 0.25364 0.32042 -0.00003 0.00006 -0.20109 6 3S 0.00000 0.00000 -0.04362 -0.00877 0.00000 7 3PX -0.00001 -0.00001 0.11702 0.02215 0.00001 8 3PY -0.00003 -0.00003 -0.09248 0.11831 0.00002 9 3PZ 0.11785 0.14791 -0.00001 0.00003 -0.07677 10 4XX 0.00000 0.00000 0.00009 -0.00964 0.00000 11 4YY 0.00000 0.00001 -0.01226 0.01832 0.00000 12 4ZZ 0.00000 0.00000 0.01570 -0.00610 0.00000 13 4XY 0.00000 0.00000 -0.01315 0.00894 0.00000 14 4XZ 0.00227 0.01146 0.00000 0.00000 -0.02336 15 4YZ -0.01115 -0.01309 -0.00001 0.00001 0.00587 16 2 N 1S 0.00000 0.00000 -0.00002 -0.06603 0.00000 17 2S 0.00000 0.00000 0.00297 0.14306 0.00000 18 2PX -0.00002 -0.00001 -0.21133 -0.14533 -0.00003 19 2PY -0.00006 -0.00002 0.07518 -0.22597 -0.00008 20 2PZ 0.26016 0.07761 0.00000 -0.00006 0.34993 21 3S 0.00000 0.00000 -0.00616 0.27371 0.00000 22 3PX -0.00001 0.00000 -0.08272 -0.06277 -0.00002 23 3PY -0.00003 -0.00001 0.03914 -0.14020 -0.00005 24 3PZ 0.14244 0.04286 0.00000 -0.00004 0.23321 25 4XX 0.00000 0.00000 -0.00758 0.00185 0.00000 26 4YY -0.00001 0.00000 0.00483 -0.02547 -0.00001 27 4ZZ 0.00001 0.00000 -0.00136 0.00219 0.00001 28 4XY 0.00000 0.00000 -0.01919 0.00178 0.00000 29 4XZ -0.00161 0.01185 0.00000 0.00000 -0.01612 30 4YZ 0.01972 0.00312 0.00000 -0.00001 0.02507 31 3 N 1S 0.00000 0.00000 -0.00002 0.06603 0.00000 32 2S 0.00000 0.00000 0.00297 -0.14306 0.00000 33 2PX -0.00002 0.00001 0.21133 -0.14533 -0.00002 34 2PY -0.00006 0.00002 -0.07518 -0.22597 -0.00008 35 2PZ 0.26016 -0.07761 0.00000 -0.00006 0.34993 36 3S 0.00000 0.00000 -0.00616 -0.27371 0.00000 37 3PX -0.00001 0.00000 0.08272 -0.06277 -0.00002 38 3PY -0.00003 0.00001 -0.03914 -0.14020 -0.00005 39 3PZ 0.14244 -0.04286 0.00000 -0.00004 0.23321 40 4XX 0.00000 0.00000 -0.00758 -0.00185 0.00000 41 4YY 0.00001 0.00000 0.00483 0.02547 0.00001 42 4ZZ -0.00001 0.00000 -0.00136 -0.00219 -0.00001 43 4XY 0.00000 0.00000 -0.01919 -0.00178 0.00000 44 4XZ 0.00161 0.01185 0.00000 0.00000 0.01612 45 4YZ -0.01972 0.00312 0.00000 0.00001 -0.02507 46 4 C 1S 0.00000 0.00000 0.00850 -0.00085 0.00000 47 2S 0.00000 0.00000 -0.01960 0.00248 0.00000 48 2PX -0.00002 0.00002 -0.24126 0.01371 0.00001 49 2PY -0.00006 0.00007 0.20330 0.25302 0.00005 50 2PZ 0.25364 -0.32042 0.00003 0.00006 -0.20109 51 3S 0.00000 0.00000 -0.04362 0.00877 0.00000 52 3PX -0.00001 0.00001 -0.11702 0.02215 0.00001 53 3PY -0.00003 0.00003 0.09248 0.11831 0.00002 54 3PZ 0.11785 -0.14791 0.00001 0.00003 -0.07677 55 4XX 0.00000 0.00000 0.00009 0.00964 0.00000 56 4YY 0.00000 0.00001 -0.01226 -0.01832 0.00000 57 4ZZ 0.00000 0.00000 0.01570 0.00610 0.00000 58 4XY 0.00000 0.00000 -0.01315 -0.00894 -0.00001 59 4XZ -0.00227 0.01146 0.00000 0.00000 0.02336 60 4YZ 0.01115 -0.01309 -0.00001 -0.00001 -0.00587 61 5 H 1S 0.11796 0.16339 0.11831 -0.06263 -0.13213 62 2S 0.08206 0.12953 0.10478 -0.05681 -0.14411 63 6 H 1S 0.00000 0.00000 -0.13859 0.17308 0.00000 64 2S 0.00000 0.00000 -0.11399 0.14684 0.00000 65 7 H 1S -0.11796 -0.16339 0.11831 -0.06263 0.13213 66 2S -0.08206 -0.12953 0.10478 -0.05681 0.14411 67 8 H 1S 0.11796 -0.16339 0.11831 0.06263 -0.13213 68 2S 0.08206 -0.12953 0.10478 0.05681 -0.14411 69 9 H 1S 0.00000 0.00000 -0.13859 -0.17308 0.00000 70 2S 0.00000 0.00000 -0.11399 -0.14684 0.00000 71 10 H 1S -0.11795 0.16339 0.11831 0.06263 0.13213 72 2S -0.08206 0.12953 0.10478 0.05681 0.14411 16 17 18 19 20 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.22146 -0.02795 0.12223 0.12279 0.15618 1 1 C 1S -0.03651 0.00000 -0.11042 -0.08113 -0.01142 2 2S 0.08646 0.00000 0.15000 0.09930 0.00951 3 2PX -0.17662 0.00000 0.09843 0.20322 0.02234 4 2PY -0.07059 0.00000 0.01156 -0.00485 -0.27993 5 2PZ -0.00003 -0.01870 0.00001 0.00001 -0.00007 6 3S 0.18215 0.00000 1.72698 1.37918 0.16171 7 3PX -0.06547 0.00000 0.28073 0.59873 0.03736 8 3PY -0.00112 -0.00001 0.03197 -0.06025 -0.93855 9 3PZ -0.00001 0.01924 0.00003 0.00003 -0.00023 10 4XX 0.00942 0.00000 -0.00571 -0.00157 -0.01252 11 4YY -0.01288 0.00000 -0.00939 -0.00487 0.01872 12 4ZZ -0.00045 -0.00001 -0.00741 -0.01342 -0.00884 13 4XY -0.00410 0.00001 0.00011 0.00688 0.00169 14 4XZ 0.00000 -0.02783 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00664 0.00000 0.00000 0.00001 16 2 N 1S 0.05046 0.00000 0.00962 -0.02290 0.03816 17 2S -0.07816 0.00000 -0.00700 0.07778 -0.06322 18 2PX 0.09411 -0.00004 -0.03098 0.02087 0.02771 19 2PY 0.40534 -0.00011 0.00287 -0.03992 -0.09134 20 2PZ 0.00010 0.48131 0.00000 -0.00001 -0.00002 21 3S -0.31787 0.00000 -0.11824 0.16417 -0.47725 22 3PX 0.07854 -0.00004 -0.12775 0.05440 -0.05205 23 3PY 0.28680 -0.00011 0.00727 0.02502 -0.04768 24 3PZ 0.00007 0.50003 -0.00001 0.00001 -0.00001 25 4XX 0.02164 0.00000 0.01190 0.00931 0.02581 26 4YY 0.01281 0.00000 0.00290 0.00504 0.00556 27 4ZZ -0.00398 0.00000 -0.00048 -0.00070 -0.00094 28 4XY 0.00872 0.00000 0.00407 -0.00403 -0.02548 29 4XZ 0.00000 0.01979 0.00000 0.00000 0.00000 30 4YZ 0.00001 0.00072 0.00000 0.00000 0.00000 31 3 N 1S 0.05046 0.00000 -0.00962 -0.02290 -0.03816 32 2S -0.07816 0.00000 0.00700 0.07778 0.06322 33 2PX -0.09411 0.00003 -0.03098 -0.02087 0.02771 34 2PY -0.40534 0.00011 0.00287 0.03992 -0.09134 35 2PZ -0.00010 -0.48131 0.00000 0.00001 -0.00002 36 3S -0.31787 0.00000 0.11824 0.16417 0.47725 37 3PX -0.07854 0.00004 -0.12776 -0.05440 -0.05205 38 3PY -0.28680 0.00011 0.00727 -0.02502 -0.04768 39 3PZ -0.00007 -0.50003 -0.00001 -0.00001 -0.00002 40 4XX 0.02164 0.00000 -0.01190 0.00931 -0.02581 41 4YY 0.01281 0.00000 -0.00290 0.00504 -0.00556 42 4ZZ -0.00398 0.00000 0.00048 -0.00070 0.00094 43 4XY 0.00872 0.00000 -0.00407 -0.00403 0.02548 44 4XZ 0.00000 0.01979 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00072 0.00000 0.00000 0.00000 46 4 C 1S -0.03651 0.00000 0.11042 -0.08114 0.01142 47 2S 0.08646 0.00000 -0.14999 0.09930 -0.00951 48 2PX 0.17662 0.00000 0.09843 -0.20322 0.02234 49 2PY 0.07059 0.00000 0.01156 0.00485 -0.27993 50 2PZ 0.00003 0.01870 0.00001 -0.00001 -0.00006 51 3S 0.18215 0.00000 -1.72695 1.37920 -0.16171 52 3PX 0.06547 0.00000 0.28072 -0.59873 0.03736 53 3PY 0.00112 0.00000 0.03197 0.06025 -0.93854 54 3PZ 0.00000 -0.01924 0.00002 -0.00002 -0.00020 55 4XX 0.00942 0.00000 0.00571 -0.00157 0.01252 56 4YY -0.01288 0.00000 0.00939 -0.00487 -0.01872 57 4ZZ -0.00045 -0.00001 0.00741 -0.01342 0.00884 58 4XY -0.00410 0.00001 -0.00011 0.00688 -0.00169 59 4XZ 0.00000 -0.02783 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00664 0.00000 0.00000 -0.00001 61 5 H 1S 0.00295 -0.07560 -0.02090 -0.03771 -0.03389 62 2S -0.03725 -0.16427 -0.84076 -0.91599 -0.56763 63 6 H 1S -0.05573 0.00000 -0.03068 -0.00557 0.09163 64 2S -0.16713 0.00000 -0.75169 -0.45554 1.19741 65 7 H 1S 0.00295 0.07560 -0.02090 -0.03771 -0.03389 66 2S -0.03725 0.16427 -0.84076 -0.91599 -0.56768 67 8 H 1S 0.00295 0.07560 0.02090 -0.03771 0.03389 68 2S -0.03725 0.16427 0.84075 -0.91600 0.56763 69 9 H 1S -0.05573 0.00000 0.03068 -0.00557 -0.09163 70 2S -0.16713 0.00000 0.75169 -0.45555 -1.19741 71 10 H 1S 0.00295 -0.07560 0.02090 -0.03771 0.03389 72 2S -0.03725 -0.16426 0.84075 -0.91600 0.56768 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16060 0.17435 0.18126 0.18527 0.20531 1 1 C 1S 0.00000 0.00000 0.03663 0.06040 -0.06814 2 2S 0.00000 0.00000 -0.03198 -0.07083 0.05401 3 2PX 0.00002 0.00003 0.04039 0.26639 -0.07443 4 2PY 0.00007 0.00007 -0.27519 -0.00933 -0.12538 5 2PZ -0.28319 -0.32209 -0.00006 0.00002 -0.00004 6 3S 0.00000 -0.00001 -0.63897 -0.83511 1.37009 7 3PX 0.00007 0.00008 0.35262 1.13163 -0.83244 8 3PY 0.00024 0.00021 -0.84644 0.09260 -0.64528 9 3PZ -0.98477 -0.94794 -0.00016 0.00011 -0.00021 10 4XX 0.00000 0.00000 0.00681 0.02802 -0.01664 11 4YY 0.00000 0.00000 0.01308 -0.00871 0.00336 12 4ZZ 0.00000 0.00000 -0.00909 -0.01439 0.00848 13 4XY 0.00000 0.00000 0.00238 0.00875 -0.02613 14 4XZ 0.00739 0.00356 0.00000 0.00001 -0.00001 15 4YZ -0.01199 -0.00976 0.00001 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00568 -0.07512 0.06611 17 2S 0.00000 0.00000 0.02247 0.10289 -0.08920 18 2PX -0.00001 0.00000 0.04141 0.21777 -0.26725 19 2PY -0.00001 -0.00001 0.12949 0.13554 -0.05977 20 2PZ 0.06545 0.06388 0.00003 0.00005 -0.00003 21 3S 0.00001 0.00001 0.08843 1.33992 -1.13909 22 3PX -0.00002 0.00000 0.10437 0.46828 -0.85642 23 3PY -0.00006 -0.00003 0.18474 0.42009 -0.34630 24 3PZ 0.27198 0.14684 0.00005 0.00013 -0.00014 25 4XX 0.00000 0.00000 0.01116 -0.02695 0.00599 26 4YY 0.00000 0.00000 0.00241 -0.00103 0.01893 27 4ZZ -0.00001 0.00000 -0.01129 -0.02046 0.01790 28 4XY 0.00000 0.00000 -0.00905 0.01016 -0.00310 29 4XZ -0.01229 -0.00542 0.00000 0.00000 0.00000 30 4YZ -0.01152 -0.00208 0.00000 0.00001 0.00000 31 3 N 1S 0.00000 0.00000 -0.00568 0.07512 0.06611 32 2S 0.00000 0.00000 0.02247 -0.10289 -0.08920 33 2PX 0.00000 -0.00001 -0.04141 0.21777 0.26725 34 2PY 0.00002 -0.00001 -0.12949 0.13554 0.05977 35 2PZ -0.06545 0.06388 -0.00003 0.00005 0.00003 36 3S -0.00001 0.00000 0.08843 -1.33992 -1.13909 37 3PX 0.00002 -0.00001 -0.10437 0.46828 0.85642 38 3PY 0.00007 -0.00004 -0.18474 0.42009 0.34630 39 3PZ -0.27198 0.14684 -0.00005 0.00013 0.00014 40 4XX 0.00000 0.00000 0.01116 0.02695 0.00599 41 4YY 0.00000 0.00000 0.00241 0.00103 0.01893 42 4ZZ -0.00001 0.00000 -0.01129 0.02046 0.01790 43 4XY 0.00000 0.00000 -0.00905 -0.01016 -0.00310 44 4XZ -0.01229 0.00542 0.00000 0.00000 0.00000 45 4YZ -0.01152 0.00208 0.00000 -0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.03663 -0.06040 -0.06814 47 2S 0.00000 0.00000 -0.03198 0.07083 0.05401 48 2PX -0.00002 0.00002 -0.04039 0.26639 0.07443 49 2PY -0.00006 0.00008 0.27519 -0.00933 0.12538 50 2PZ 0.28319 -0.32209 0.00006 0.00002 0.00003 51 3S 0.00000 -0.00001 -0.63896 0.83511 1.37010 52 3PX -0.00007 0.00006 -0.35261 1.13163 0.83244 53 3PY -0.00021 0.00022 0.84644 0.09259 0.64528 54 3PZ 0.98477 -0.94794 0.00018 0.00010 0.00020 55 4XX 0.00000 0.00000 0.00681 -0.02802 -0.01664 56 4YY 0.00001 0.00000 0.01308 0.00871 0.00336 57 4ZZ 0.00000 0.00000 -0.00909 0.01439 0.00848 58 4XY 0.00000 0.00000 0.00238 -0.00875 -0.02613 59 4XZ 0.00739 -0.00356 0.00000 -0.00001 -0.00001 60 4YZ -0.01199 0.00976 0.00001 0.00000 0.00000 61 5 H 1S 0.06617 0.05625 -0.03196 -0.03384 0.03517 62 2S 1.05655 1.08199 -0.35472 -0.20596 -0.37187 63 6 H 1S 0.00000 0.00000 0.08241 -0.03037 0.02170 64 2S -0.00003 0.00000 1.43632 0.25380 0.13406 65 7 H 1S -0.06617 -0.05625 -0.03196 -0.03384 0.03517 66 2S -1.05652 -1.08199 -0.35472 -0.20596 -0.37188 67 8 H 1S -0.06617 0.05625 -0.03196 0.03384 0.03517 68 2S -1.05655 1.08200 -0.35472 0.20596 -0.37187 69 9 H 1S 0.00000 0.00000 0.08241 0.03037 0.02170 70 2S 0.00003 0.00000 1.43632 -0.25381 0.13406 71 10 H 1S 0.06617 -0.05625 -0.03196 0.03384 0.03517 72 2S 1.05652 -1.08200 -0.35472 0.20597 -0.37188 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.39082 0.52364 0.53742 0.54443 0.55465 1 1 C 1S -0.00736 -0.01628 0.00000 -0.01083 0.00000 2 2S 0.11584 0.26153 0.00000 0.07771 0.00000 3 2PX -0.16501 -0.63881 0.00005 -0.18059 0.00003 4 2PY -0.18968 -0.08037 0.00013 -0.51226 0.00010 5 2PZ -0.00005 -0.00007 -0.55682 -0.00013 -0.44180 6 3S -0.22254 -0.57584 0.00001 -0.13009 0.00000 7 3PX 0.11747 1.17198 -0.00011 0.29351 -0.00007 8 3PY -0.38696 0.29872 -0.00027 1.04154 -0.00022 9 3PZ -0.00008 0.00017 1.17264 0.00026 0.96510 10 4XX 0.00125 -0.02401 0.00001 0.00555 0.00000 11 4YY -0.02399 0.03335 -0.00002 -0.06381 -0.00002 12 4ZZ 0.02823 -0.00629 0.00002 0.04729 0.00002 13 4XY -0.01459 0.00573 0.00001 -0.01298 0.00000 14 4XZ -0.00001 0.00000 -0.05022 -0.00001 -0.03413 15 4YZ -0.00001 0.00001 0.05992 -0.00003 0.06079 16 2 N 1S -0.08116 0.05104 0.00000 0.00102 0.00000 17 2S 0.12572 -0.24573 0.00001 -0.11687 0.00000 18 2PX -0.33510 0.01340 -0.00001 -0.02212 0.00003 19 2PY 0.15157 -0.14537 -0.00001 -0.19485 0.00008 20 2PZ 0.00001 -0.00003 0.05870 -0.00005 -0.36330 21 3S 2.32531 0.30237 -0.00001 0.42949 0.00000 22 3PX -1.27696 0.62205 0.00002 0.09689 -0.00001 23 3PY 1.38131 -0.08903 0.00010 0.09796 -0.00003 24 3PZ 0.00022 0.00002 -0.41912 0.00003 0.10407 25 4XX 0.03656 0.09722 0.00000 0.02086 0.00000 26 4YY -0.01979 -0.03538 -0.00001 -0.02222 0.00001 27 4ZZ -0.01068 -0.06457 0.00001 -0.02147 -0.00001 28 4XY 0.00751 0.01788 -0.00001 0.05607 0.00000 29 4XZ 0.00001 0.00002 0.02288 0.00002 0.00470 30 4YZ 0.00000 0.00001 0.01790 0.00000 -0.02931 31 3 N 1S 0.08116 -0.05104 0.00000 0.00102 0.00000 32 2S -0.12572 0.24573 -0.00001 -0.11687 0.00000 33 2PX -0.33510 0.01340 0.00000 0.02212 0.00003 34 2PY 0.15157 -0.14537 0.00002 0.19485 0.00008 35 2PZ 0.00001 -0.00003 -0.05870 0.00005 -0.36330 36 3S -2.32531 -0.30237 0.00001 0.42949 0.00000 37 3PX -1.27696 0.62205 -0.00004 -0.09689 -0.00001 38 3PY 1.38131 -0.08903 -0.00010 -0.09796 -0.00002 39 3PZ 0.00022 0.00003 0.41912 -0.00003 0.10407 40 4XX -0.03656 -0.09722 0.00000 0.02086 0.00000 41 4YY 0.01979 0.03538 -0.00001 -0.02222 -0.00001 42 4ZZ 0.01068 0.06457 0.00001 -0.02147 0.00001 43 4XY -0.00751 -0.01788 -0.00001 0.05607 0.00000 44 4XZ -0.00001 -0.00002 0.02288 0.00002 -0.00470 45 4YZ 0.00000 -0.00001 0.01790 0.00000 0.02931 46 4 C 1S 0.00736 0.01628 0.00000 -0.01083 0.00000 47 2S -0.11584 -0.26153 0.00000 0.07771 0.00000 48 2PX -0.16501 -0.63881 -0.00003 0.18059 0.00003 49 2PY -0.18968 -0.08037 -0.00013 0.51226 0.00010 50 2PZ -0.00006 -0.00005 0.55682 0.00013 -0.44180 51 3S 0.22254 0.57584 -0.00001 -0.13009 0.00000 52 3PX 0.11747 1.17198 0.00006 -0.29351 -0.00007 53 3PY -0.38696 0.29872 0.00027 -1.04154 -0.00022 54 3PZ -0.00008 0.00013 -1.17264 -0.00026 0.96510 55 4XX -0.00125 0.02401 0.00001 0.00555 0.00000 56 4YY 0.02399 -0.03335 -0.00002 -0.06381 0.00003 57 4ZZ -0.02823 0.00629 0.00002 0.04729 -0.00002 58 4XY 0.01459 -0.00573 0.00001 -0.01298 0.00000 59 4XZ 0.00001 0.00000 -0.05022 -0.00001 0.03413 60 4YZ 0.00001 -0.00001 0.05992 -0.00003 -0.06079 61 5 H 1S 0.06082 -0.13104 -0.26598 0.08180 -0.26170 62 2S -0.10230 0.00064 -0.17775 0.04996 -0.18943 63 6 H 1S -0.08359 0.00838 0.00000 -0.34329 0.00000 64 2S 0.59999 -0.19001 0.00000 -0.21539 0.00000 65 7 H 1S 0.06081 -0.13103 0.26598 0.08180 0.26169 66 2S -0.10229 0.00065 0.17775 0.04997 0.18943 67 8 H 1S -0.06082 0.13104 0.26598 0.08180 -0.26170 68 2S 0.10230 -0.00064 0.17775 0.04996 -0.18943 69 9 H 1S 0.08359 -0.00838 0.00000 -0.34329 0.00000 70 2S -0.59999 0.19001 0.00000 -0.21539 0.00000 71 10 H 1S -0.06081 0.13103 -0.26598 0.08180 0.26169 72 2S 0.10229 -0.00065 -0.17775 0.04997 0.18943 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.60841 0.62373 0.74428 0.74625 0.77439 1 1 C 1S -0.02889 -0.00439 -0.02660 0.00658 0.00000 2 2S 0.19217 -0.01708 -0.08759 0.08585 0.00000 3 2PX -0.61446 0.08164 -0.30131 0.00828 -0.00002 4 2PY 0.05211 -0.48710 0.26843 0.40555 -0.00006 5 2PZ -0.00003 -0.00010 0.00004 0.00009 0.21253 6 3S -0.21440 0.03943 1.05975 -0.28745 0.00000 7 3PX 0.81717 -0.25562 0.61261 0.13707 0.00003 8 3PY -0.24123 1.34677 -0.64316 -0.99261 0.00012 9 3PZ 0.00001 0.00028 -0.00009 -0.00022 -0.40110 10 4XX -0.05544 -0.02209 0.10946 -0.00524 0.00001 11 4YY 0.05090 -0.05438 -0.05605 0.02592 -0.00001 12 4ZZ -0.01356 0.06102 -0.05747 -0.00954 0.00000 13 4XY -0.01993 0.02084 -0.03764 -0.00649 0.00001 14 4XZ -0.00001 0.00000 0.00001 0.00000 -0.05774 15 4YZ 0.00002 -0.00003 0.00000 0.00001 0.02494 16 2 N 1S 0.00698 0.02322 0.01247 0.00271 0.00000 17 2S 0.06465 -0.03272 -0.38277 0.15127 0.00000 18 2PX -0.39504 0.09868 0.17953 0.15519 0.00004 19 2PY -0.21550 -0.35135 0.27047 -0.56322 0.00015 20 2PZ -0.00008 -0.00007 0.00008 -0.00013 -0.61261 21 3S 0.26657 -0.37023 0.31329 0.83556 -0.00001 22 3PX 0.29852 0.31791 -0.80919 -0.64186 -0.00006 23 3PY 0.18023 -0.30404 -0.47164 1.28162 -0.00025 24 3PZ 0.00006 -0.00005 -0.00018 0.00026 1.00127 25 4XX 0.07079 0.05646 -0.05995 0.13657 0.00000 26 4YY 0.05939 0.00917 -0.05186 0.07980 -0.00001 27 4ZZ -0.04075 -0.00446 -0.09126 0.01299 0.00000 28 4XY 0.01700 -0.05485 0.05390 -0.11446 0.00000 29 4XZ 0.00001 -0.00001 0.00001 -0.00002 -0.00331 30 4YZ 0.00003 0.00000 0.00001 0.00001 0.01198 31 3 N 1S 0.00698 -0.02322 0.01247 -0.00271 0.00000 32 2S 0.06465 0.03272 -0.38277 -0.15128 0.00000 33 2PX 0.39505 0.09868 -0.17954 0.15519 -0.00004 34 2PY 0.21550 -0.35135 -0.27046 -0.56323 -0.00014 35 2PZ 0.00008 -0.00008 -0.00007 -0.00011 0.61261 36 3S 0.26657 0.37023 0.31332 -0.83555 0.00002 37 3PX -0.29851 0.31791 0.80921 -0.64183 0.00008 38 3PY -0.18023 -0.30404 0.47161 1.28163 0.00022 39 3PZ -0.00006 -0.00004 0.00016 0.00023 -1.00127 40 4XX 0.07079 -0.05646 -0.05995 -0.13657 0.00000 41 4YY 0.05939 -0.00917 -0.05185 -0.07980 0.00000 42 4ZZ -0.04075 0.00446 -0.09126 -0.01299 0.00000 43 4XY 0.01700 0.05485 0.05390 0.11447 0.00000 44 4XZ 0.00001 0.00001 0.00002 0.00002 -0.00331 45 4YZ 0.00003 0.00000 0.00001 -0.00001 0.01198 46 4 C 1S -0.02889 0.00439 -0.02660 -0.00658 0.00000 47 2S 0.19217 0.01708 -0.08759 -0.08585 0.00000 48 2PX 0.61446 0.08164 0.30131 0.00828 0.00001 49 2PY -0.05211 -0.48710 -0.26844 0.40554 0.00004 50 2PZ 0.00003 -0.00011 -0.00004 0.00009 -0.21253 51 3S -0.21440 -0.03943 1.05974 0.28748 0.00000 52 3PX -0.81717 -0.25562 -0.61261 0.13706 -0.00003 53 3PY 0.24123 1.34677 0.64318 -0.99260 -0.00008 54 3PZ 0.00000 0.00030 0.00011 -0.00022 0.40110 55 4XX -0.05544 0.02209 0.10946 0.00524 0.00001 56 4YY 0.05090 0.05438 -0.05605 -0.02592 -0.00001 57 4ZZ -0.01356 -0.06102 -0.05747 0.00953 0.00000 58 4XY -0.01993 -0.02084 -0.03764 0.00649 0.00001 59 4XZ -0.00001 0.00000 0.00000 0.00000 -0.05774 60 4YZ 0.00002 0.00003 0.00000 -0.00001 0.02494 61 5 H 1S -0.08517 0.10488 -0.16978 0.04436 -0.28463 62 2S -0.12248 0.23393 -0.44466 -0.14217 0.38719 63 6 H 1S 0.11793 -0.29863 -0.32872 -0.00385 0.00000 64 2S 0.05868 -0.56239 0.27274 0.52011 -0.00002 65 7 H 1S -0.08517 0.10487 -0.16978 0.04436 0.28463 66 2S -0.12248 0.23393 -0.44466 -0.14218 -0.38717 67 8 H 1S -0.08517 -0.10487 -0.16978 -0.04436 0.28463 68 2S -0.12248 -0.23393 -0.44466 0.14216 -0.38718 69 9 H 1S 0.11793 0.29863 -0.32872 0.00385 0.00000 70 2S 0.05868 0.56239 0.27275 -0.52010 0.00001 71 10 H 1S -0.08517 -0.10487 -0.16978 -0.04437 -0.28463 72 2S -0.12248 -0.23393 -0.44467 0.14217 0.38718 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.80121 0.80171 0.85191 0.85595 0.87823 1 1 C 1S -0.00001 -0.02704 -0.04323 0.00000 -0.03726 2 2S 0.00005 0.16614 -0.08079 0.00000 0.00859 3 2PX 0.00007 0.12198 -0.01061 -0.00003 0.22012 4 2PY 0.00001 -0.33599 0.30581 -0.00011 -0.20905 5 2PZ -0.46481 0.00005 0.00007 0.46178 -0.00005 6 3S -0.00013 -0.42804 0.03617 -0.00001 -0.16731 7 3PX -0.00015 -0.16975 0.52400 0.00004 0.11486 8 3PY 0.00006 1.30132 -0.22381 0.00014 -0.03172 9 3PZ 1.31326 -0.00007 -0.00001 -0.54594 0.00002 10 4XX -0.00002 -0.05686 0.00726 0.00002 -0.02235 11 4YY -0.00001 0.02976 -0.09892 -0.00003 0.07676 12 4ZZ 0.00003 0.01218 0.02654 0.00002 -0.09243 13 4XY 0.00001 0.05559 -0.07709 0.00002 -0.00028 14 4XZ 0.02512 0.00000 -0.00002 -0.12794 0.00001 15 4YZ 0.04989 -0.00001 -0.00004 0.08963 0.00004 16 2 N 1S 0.00001 0.02526 -0.00599 0.00000 -0.02124 17 2S -0.00002 -0.07471 -0.03763 -0.00001 -0.46152 18 2PX -0.00012 -0.28692 -0.44902 -0.00002 -0.03098 19 2PY -0.00002 0.40032 -0.05293 -0.00005 -0.25334 20 2PZ 0.54976 -0.00008 -0.00004 0.20557 -0.00006 21 3S 0.00017 0.62309 -0.66991 0.00002 0.56240 22 3PX 0.00027 0.78044 1.15243 0.00003 0.08709 23 3PY -0.00002 -0.73957 -0.41093 0.00005 0.64649 24 3PZ -0.78853 0.00010 -0.00001 -0.20313 0.00016 25 4XX 0.00002 0.03334 -0.07839 -0.00001 -0.11972 26 4YY -0.00002 -0.00947 -0.02327 -0.00002 -0.14649 27 4ZZ 0.00000 -0.05550 0.02276 0.00002 0.01702 28 4XY -0.00001 -0.06282 0.07338 -0.00002 0.00216 29 4XZ -0.06294 0.00001 0.00001 0.06539 -0.00001 30 4YZ 0.05111 -0.00001 -0.00001 0.02928 -0.00004 31 3 N 1S 0.00001 0.02526 0.00599 0.00000 -0.02124 32 2S -0.00001 -0.07471 0.03763 -0.00001 -0.46152 33 2PX 0.00004 0.28692 -0.44902 -0.00001 0.03098 34 2PY -0.00023 -0.40032 -0.05293 -0.00005 0.25334 35 2PZ 0.54976 -0.00023 -0.00005 0.20557 0.00006 36 3S 0.00016 0.62309 0.66991 0.00002 0.56240 37 3PX -0.00016 -0.78044 1.15243 0.00001 -0.08709 38 3PY 0.00038 0.73957 -0.41093 0.00004 -0.64649 39 3PZ -0.78853 0.00034 -0.00001 -0.20313 -0.00016 40 4XX 0.00000 0.03334 0.07839 0.00001 -0.11972 41 4YY 0.00002 -0.00947 0.02327 0.00001 -0.14649 42 4ZZ -0.00003 -0.05550 -0.02276 -0.00002 0.01702 43 4XY -0.00003 -0.06282 -0.07338 0.00002 0.00216 44 4XZ 0.06294 -0.00002 -0.00001 -0.06539 -0.00001 45 4YZ -0.05111 0.00002 0.00001 -0.02928 -0.00004 46 4 C 1S -0.00001 -0.02704 0.04323 0.00000 -0.03726 47 2S 0.00005 0.16614 0.08079 0.00000 0.00859 48 2PX 0.00000 -0.12198 -0.01061 -0.00004 -0.22012 49 2PY 0.00020 0.33599 0.30581 -0.00010 0.20905 50 2PZ -0.46481 0.00019 0.00006 0.46178 0.00002 51 3S -0.00012 -0.42804 -0.03617 -0.00001 -0.16731 52 3PX -0.00004 0.16975 0.52400 0.00004 -0.11486 53 3PY -0.00066 -1.30132 -0.22381 0.00011 0.03172 54 3PZ 1.31326 -0.00064 -0.00001 -0.54594 0.00002 55 4XX -0.00001 -0.05686 -0.00726 -0.00002 -0.02235 56 4YY 0.00003 0.02976 0.09892 0.00004 0.07676 57 4ZZ -0.00002 0.01218 -0.02653 -0.00002 -0.09243 58 4XY 0.00002 0.05559 0.07709 -0.00002 -0.00028 59 4XZ -0.02512 0.00001 0.00002 0.12794 0.00000 60 4YZ -0.04989 0.00002 0.00004 -0.08963 0.00005 61 5 H 1S 0.00970 -0.18993 -0.12016 -0.51731 -0.46459 62 2S -0.61350 0.50467 -0.31248 0.86349 0.30180 63 6 H 1S 0.00000 -0.00943 -0.59527 0.00000 0.17236 64 2S -0.00022 -0.81727 0.50590 -0.00002 -0.22526 65 7 H 1S -0.00980 -0.18994 -0.12016 0.51728 -0.46461 66 2S 0.61378 0.50436 -0.31248 -0.86346 0.30186 67 8 H 1S 0.00970 -0.18993 0.12017 -0.51731 -0.46459 68 2S -0.61351 0.50467 0.31246 0.86349 0.30181 69 9 H 1S 0.00000 -0.00943 0.59527 0.00001 0.17236 70 2S -0.00022 -0.81727 -0.50590 -0.00003 -0.22526 71 10 H 1S -0.00980 -0.18993 0.12016 0.51728 -0.46461 72 2S 0.61378 0.50436 0.31249 -0.86345 0.30185 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89729 0.90532 0.93543 0.95701 1.00442 1 1 C 1S 0.03006 0.00000 0.02874 0.01007 -0.01927 2 2S -0.38056 -0.00001 -0.63705 -0.85373 -0.89101 3 2PX -0.34374 -0.00005 -0.26238 -0.16684 -0.05626 4 2PY 0.27395 -0.00012 -0.36254 -0.20441 0.11859 5 2PZ 0.00002 0.54547 -0.00010 -0.00006 0.00002 6 3S 0.85481 0.00002 2.01031 1.64103 1.17240 7 3PX 0.27311 0.00006 0.17839 0.60984 0.62563 8 3PY -0.35823 0.00016 0.36956 0.42049 0.15209 9 3PZ -0.00004 -0.76053 0.00009 0.00014 0.00009 10 4XX -0.00890 0.00001 0.00443 -0.08332 -0.18119 11 4YY -0.10746 -0.00004 0.07330 0.04622 -0.08291 12 4ZZ 0.09208 0.00003 -0.12204 -0.08854 0.09205 13 4XY -0.02426 0.00001 -0.02769 -0.08904 0.00476 14 4XZ -0.00001 -0.09851 0.00000 -0.00002 -0.00002 15 4YZ -0.00006 0.09697 0.00005 0.00003 -0.00004 16 2 N 1S 0.00689 0.00000 0.00770 -0.00989 -0.02548 17 2S -0.09965 0.00000 0.00350 0.24579 -0.51661 18 2PX 0.19942 -0.00002 0.22646 -0.35119 -0.26835 19 2PY 0.07678 -0.00007 0.14128 -0.11523 -0.02757 20 2PZ 0.00002 0.32276 0.00005 -0.00005 -0.00003 21 3S -0.03334 0.00000 -0.31427 -1.13139 1.15710 22 3PX -0.16625 0.00004 -0.80986 1.00942 1.05021 23 3PY -0.23729 0.00014 -0.46900 -0.29216 0.40176 24 3PZ -0.00005 -0.62065 -0.00016 0.00001 0.00017 25 4XX -0.07719 -0.00001 0.02631 -0.00680 -0.17872 26 4YY 0.04071 -0.00001 -0.01211 0.01814 -0.13615 27 4ZZ -0.03210 0.00002 -0.01375 0.06972 0.03487 28 4XY 0.02398 -0.00001 0.00752 0.02542 -0.06792 29 4XZ 0.00000 0.04789 0.00001 0.00000 -0.00003 30 4YZ 0.00002 0.03326 0.00000 -0.00001 -0.00005 31 3 N 1S -0.00689 0.00000 0.00770 0.00989 -0.02548 32 2S 0.09965 0.00000 0.00350 -0.24579 -0.51661 33 2PX 0.19942 0.00003 -0.22646 -0.35119 0.26835 34 2PY 0.07678 0.00008 -0.14128 -0.11523 0.02757 35 2PZ 0.00004 -0.32276 -0.00005 -0.00005 0.00003 36 3S 0.03334 0.00000 -0.31427 1.13139 1.15710 37 3PX -0.16625 -0.00005 0.80986 1.00942 -1.05021 38 3PY -0.23729 -0.00014 0.46900 -0.29216 -0.40176 39 3PZ -0.00008 0.62065 0.00017 0.00000 -0.00017 40 4XX 0.07719 -0.00001 0.02631 0.00680 -0.17872 41 4YY -0.04072 -0.00002 -0.01211 -0.01814 -0.13615 42 4ZZ 0.03210 0.00002 -0.01375 -0.06972 0.03487 43 4XY -0.02398 -0.00001 0.00752 -0.02542 -0.06792 44 4XZ 0.00000 0.04789 0.00000 0.00000 -0.00003 45 4YZ -0.00002 0.03326 0.00000 0.00001 -0.00005 46 4 C 1S -0.03006 0.00000 0.02874 -0.01007 -0.01927 47 2S 0.38056 0.00001 -0.63705 0.85373 -0.89101 48 2PX -0.34374 0.00003 0.26238 -0.16684 0.05626 49 2PY 0.27395 0.00013 0.36254 -0.20441 -0.11859 50 2PZ 0.00005 -0.54547 0.00010 -0.00006 -0.00002 51 3S -0.85481 -0.00003 2.01031 -1.64103 1.17240 52 3PX 0.27311 -0.00004 -0.17839 0.60984 -0.62563 53 3PY -0.35823 -0.00019 -0.36956 0.42049 -0.15208 54 3PZ -0.00008 0.76053 -0.00010 0.00014 -0.00007 55 4XX 0.00890 0.00001 0.00443 0.08332 -0.18119 56 4YY 0.10746 -0.00004 0.07330 -0.04622 -0.08291 57 4ZZ -0.09208 0.00003 -0.12204 0.08854 0.09205 58 4XY 0.02426 0.00002 -0.02769 0.08904 0.00476 59 4XZ 0.00002 -0.09851 0.00000 0.00002 -0.00002 60 4YZ 0.00005 0.09697 0.00005 -0.00003 -0.00005 61 5 H 1S 0.51706 -0.42728 0.09802 0.10317 0.18820 62 2S -0.73982 0.93696 -0.31561 -0.49606 -0.70430 63 6 H 1S -0.16963 0.00000 0.62139 0.44349 -0.10893 64 2S 0.42631 0.00001 -1.29947 -1.16635 -0.17820 65 7 H 1S 0.51704 0.42730 0.09801 0.10317 0.18821 66 2S -0.73977 -0.93699 -0.31561 -0.49606 -0.70430 67 8 H 1S -0.51706 0.42728 0.09802 -0.10317 0.18820 68 2S 0.73982 -0.93696 -0.31561 0.49606 -0.70430 69 9 H 1S 0.16963 0.00000 0.62139 -0.44349 -0.10893 70 2S -0.42631 -0.00001 -1.29947 1.16635 -0.17820 71 10 H 1S -0.51704 -0.42730 0.09801 -0.10317 0.18821 72 2S 0.73978 0.93700 -0.31561 0.49606 -0.70430 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.23093 1.28661 1.37807 1.39775 1.42159 1 1 C 1S -0.07707 -0.07773 0.03056 0.00000 0.00000 2 2S -1.07799 -1.15177 0.55479 0.00000 0.00000 3 2PX 0.05066 0.06418 0.07456 0.00001 0.00000 4 2PY 0.01867 0.00431 -0.09030 0.00003 0.00001 5 2PZ 0.00001 0.00001 -0.00002 -0.15150 -0.04657 6 3S 3.01220 3.68842 -2.21119 0.00001 0.00000 7 3PX -0.19158 -0.67010 0.57762 -0.00002 0.00001 8 3PY -0.71865 -0.25656 -0.03579 -0.00005 0.00005 9 3PZ -0.00018 -0.00011 0.00004 0.23900 -0.19224 10 4XX -0.12301 -0.00175 0.05807 0.00003 0.00004 11 4YY -0.06189 -0.04940 0.03522 0.00012 0.00012 12 4ZZ 0.01786 -0.08926 -0.05247 -0.00015 -0.00016 13 4XY 0.07780 0.02905 -0.29977 0.00007 0.00009 14 4XZ 0.00000 0.00002 -0.00006 -0.21815 -0.29615 15 4YZ -0.00002 0.00001 0.00000 -0.30166 -0.31389 16 2 N 1S -0.02992 0.04721 -0.04352 0.00000 0.00000 17 2S -0.72150 0.69935 -0.82603 0.00000 0.00001 18 2PX 0.21176 0.00258 -0.05993 -0.00001 0.00000 19 2PY -0.08973 -0.08450 -0.22447 -0.00003 0.00001 20 2PZ -0.00001 -0.00002 -0.00006 0.14050 -0.03219 21 3S 3.54854 -2.26260 3.85913 0.00001 -0.00005 22 3PX -2.36963 -0.79618 -0.17795 0.00000 0.00002 23 3PY 1.74997 -0.27192 1.27856 0.00003 0.00000 24 3PZ 0.00023 -0.00012 0.00028 -0.09349 -0.07554 25 4XX -0.12344 0.20056 -0.35217 -0.00005 -0.00005 26 4YY -0.13528 0.18815 0.15147 0.00009 -0.00011 27 4ZZ -0.02176 -0.06483 -0.11125 -0.00003 0.00016 28 4XY -0.13501 -0.02685 0.04098 -0.00008 -0.00011 29 4XZ -0.00004 0.00001 -0.00001 0.42205 0.37561 30 4YZ -0.00004 0.00006 0.00007 -0.22015 0.28587 31 3 N 1S 0.02992 0.04721 0.04352 0.00000 0.00000 32 2S 0.72150 0.69935 0.82603 0.00001 -0.00001 33 2PX 0.21176 -0.00258 -0.05993 -0.00001 0.00000 34 2PY -0.08973 0.08450 -0.22447 -0.00003 -0.00001 35 2PZ -0.00001 0.00002 -0.00006 0.14050 0.03219 36 3S -3.54853 -2.26260 -3.85913 -0.00003 0.00005 37 3PX -2.36963 0.79618 -0.17795 0.00001 0.00001 38 3PY 1.74997 0.27192 1.27856 0.00003 -0.00004 39 3PZ 0.00023 0.00012 0.00028 -0.09349 0.07554 40 4XX 0.12344 0.20056 0.35217 0.00005 -0.00005 41 4YY 0.13528 0.18815 -0.15147 -0.00009 -0.00012 42 4ZZ 0.02176 -0.06483 0.11125 0.00004 0.00016 43 4XY 0.13501 -0.02685 -0.04098 0.00008 -0.00011 44 4XZ 0.00004 0.00002 0.00001 -0.42205 0.37561 45 4YZ 0.00004 0.00006 -0.00007 0.22015 0.28587 46 4 C 1S 0.07707 -0.07773 -0.03056 0.00000 0.00000 47 2S 1.07799 -1.15177 -0.55479 -0.00001 -0.00001 48 2PX 0.05066 -0.06418 0.07456 0.00001 0.00000 49 2PY 0.01867 -0.00431 -0.09030 0.00003 -0.00001 50 2PZ 0.00001 -0.00001 -0.00001 -0.15150 0.04657 51 3S -3.01220 3.68842 2.21119 0.00002 0.00001 52 3PX -0.19159 0.67010 0.57762 -0.00001 -0.00002 53 3PY -0.71865 0.25656 -0.03579 -0.00006 -0.00004 54 3PZ -0.00019 0.00011 0.00003 0.23900 0.19224 55 4XX 0.12301 -0.00175 -0.05807 -0.00003 0.00003 56 4YY 0.06189 -0.04940 -0.03522 -0.00012 0.00013 57 4ZZ -0.01786 -0.08926 0.05247 0.00015 -0.00016 58 4XY -0.07780 0.02905 0.29977 -0.00007 0.00009 59 4XZ -0.00001 0.00001 0.00006 0.21815 -0.29615 60 4YZ 0.00001 0.00001 -0.00001 0.30166 -0.31389 61 5 H 1S -0.28047 -0.31271 0.05911 0.06091 0.09464 62 2S -0.57218 -0.42505 0.23034 -0.19469 0.06687 63 6 H 1S -0.12844 -0.32703 0.24609 0.00000 0.00000 64 2S -0.03860 -0.44958 0.31381 0.00000 0.00000 65 7 H 1S -0.28047 -0.31271 0.05911 -0.06091 -0.09464 66 2S -0.57217 -0.42505 0.23035 0.19468 -0.06687 67 8 H 1S 0.28047 -0.31271 -0.05911 0.06091 -0.09464 68 2S 0.57218 -0.42505 -0.23034 -0.19469 -0.06687 69 9 H 1S 0.12844 -0.32703 -0.24609 0.00000 0.00000 70 2S 0.03860 -0.44958 -0.31381 0.00000 0.00000 71 10 H 1S 0.28047 -0.31271 -0.05911 -0.06091 0.09464 72 2S 0.57217 -0.42505 -0.23035 0.19468 0.06687 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.56679 1.63445 1.78445 1.94551 1.96088 1 1 C 1S 0.06530 0.00000 -0.01090 -0.02463 0.01532 2 2S 0.64039 0.00000 0.03610 0.11405 -0.18945 3 2PX 0.12216 0.00001 -0.22337 -0.24429 0.15675 4 2PY 0.09646 0.00002 0.05346 -0.08717 0.03775 5 2PZ 0.00003 -0.07796 0.00000 -0.00004 0.00002 6 3S -3.10883 0.00001 1.11540 0.77778 -0.07109 7 3PX 0.96306 0.00000 -0.15055 -0.03196 -0.20520 8 3PY 0.20511 -0.00001 -0.54424 0.10837 0.22688 9 3PZ 0.00012 0.03296 -0.00014 0.00002 0.00004 10 4XX -0.21292 0.00004 -0.27215 -0.23327 0.51680 11 4YY 0.03503 0.00009 0.08869 0.19665 -0.15972 12 4ZZ 0.20439 -0.00013 0.19458 0.09139 -0.37830 13 4XY 0.19260 0.00009 0.54193 -0.35442 -0.18711 14 4XZ 0.00001 -0.32560 0.00008 -0.00011 0.00004 15 4YZ -0.00003 -0.22283 0.00002 0.00000 0.00004 16 2 N 1S -0.05878 0.00000 0.02043 0.00085 0.01104 17 2S -0.67165 0.00000 0.21401 0.46333 -0.36798 18 2PX -0.28212 0.00001 0.18056 0.24318 0.01497 19 2PY 0.00529 0.00003 0.01358 0.09254 -0.04949 20 2PZ -0.00002 -0.12059 0.00002 0.00004 -0.00001 21 3S 3.27434 -0.00001 -1.04178 -0.74737 0.23442 22 3PX 0.99456 0.00000 -1.29288 -0.64794 0.23337 23 3PY 0.92969 0.00001 -0.30769 -0.39355 -0.15999 24 3PZ 0.00029 -0.04979 -0.00016 -0.00014 -0.00002 25 4XX 0.02943 0.00000 0.14635 -0.25048 0.29759 26 4YY -0.42185 -0.00021 -0.28993 -0.05779 -0.37915 27 4ZZ 0.12437 0.00022 0.21080 0.34206 0.00185 28 4XY -0.16676 -0.00004 -0.10179 -0.30287 0.09555 29 4XZ -0.00004 0.01342 -0.00003 -0.00012 0.00005 30 4YZ -0.00016 0.53684 -0.00014 -0.00013 -0.00010 31 3 N 1S 0.05878 0.00000 0.02043 0.00085 -0.01104 32 2S 0.67165 0.00000 0.21401 0.46333 0.36798 33 2PX -0.28212 0.00001 -0.18056 -0.24318 0.01497 34 2PY 0.00529 0.00003 -0.01358 -0.09254 -0.04949 35 2PZ -0.00002 -0.12059 -0.00002 -0.00004 -0.00001 36 3S -3.27434 -0.00001 -1.04178 -0.74737 -0.23442 37 3PX 0.99456 0.00001 1.29288 0.64794 0.23337 38 3PY 0.92969 0.00002 0.30769 0.39355 -0.15999 39 3PZ 0.00028 -0.04979 0.00016 0.00014 -0.00002 40 4XX -0.02943 0.00000 0.14635 -0.25048 -0.29759 41 4YY 0.42185 0.00021 -0.28993 -0.05779 0.37915 42 4ZZ -0.12437 -0.00021 0.21080 0.34206 -0.00185 43 4XY 0.16676 0.00004 -0.10179 -0.30287 -0.09555 44 4XZ 0.00005 -0.01342 -0.00003 -0.00012 -0.00005 45 4YZ 0.00016 -0.53684 -0.00014 -0.00013 0.00009 46 4 C 1S -0.06530 0.00000 -0.01090 -0.02463 -0.01532 47 2S -0.64039 0.00000 0.03610 0.11405 0.18945 48 2PX 0.12216 0.00001 0.22337 0.24429 0.15675 49 2PY 0.09646 0.00002 -0.05346 0.08717 0.03775 50 2PZ 0.00003 -0.07796 0.00000 0.00004 0.00002 51 3S 3.10883 0.00001 1.11540 0.77778 0.07109 52 3PX 0.96306 0.00000 0.15056 0.03197 -0.20520 53 3PY 0.20511 0.00000 0.54424 -0.10837 0.22688 54 3PZ 0.00011 0.03296 0.00013 -0.00002 0.00003 55 4XX 0.21292 -0.00004 -0.27215 -0.23327 -0.51680 56 4YY -0.03503 -0.00009 0.08869 0.19665 0.15972 57 4ZZ -0.20439 0.00013 0.19458 0.09139 0.37830 58 4XY -0.19260 -0.00009 0.54193 -0.35442 0.18711 59 4XZ -0.00001 0.32560 0.00009 -0.00011 -0.00003 60 4YZ 0.00003 0.22283 0.00000 0.00001 -0.00005 61 5 H 1S 0.25406 0.08379 -0.04678 -0.16323 0.15164 62 2S 0.20851 -0.03620 -0.17706 -0.01128 0.01702 63 6 H 1S 0.23735 0.00000 -0.08152 -0.23465 0.06332 64 2S 0.23991 0.00000 0.05384 -0.14817 -0.11825 65 7 H 1S 0.25406 -0.08379 -0.04678 -0.16323 0.15164 66 2S 0.20851 0.03620 -0.17706 -0.01128 0.01702 67 8 H 1S -0.25406 0.08379 -0.04678 -0.16323 -0.15164 68 2S -0.20851 -0.03620 -0.17706 -0.01128 -0.01702 69 9 H 1S -0.23735 0.00000 -0.08152 -0.23465 -0.06332 70 2S -0.23991 0.00000 0.05384 -0.14817 0.11825 71 10 H 1S -0.25406 -0.08379 -0.04678 -0.16323 -0.15164 72 2S -0.20851 0.03620 -0.17706 -0.01128 -0.01702 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.02501 2.09919 2.12488 2.16704 2.25873 1 1 C 1S 0.00000 -0.00648 -0.01568 0.00000 0.00000 2 2S 0.00000 0.12126 -0.13978 0.00000 0.00000 3 2PX 0.00001 -0.09659 -0.03816 0.00001 0.00000 4 2PY 0.00001 0.01206 -0.11640 0.00002 -0.00002 5 2PZ -0.04280 0.00000 -0.00003 -0.08454 0.08128 6 3S 0.00000 0.13072 0.83582 0.00001 -0.00001 7 3PX 0.00004 0.00840 -0.08767 0.00004 -0.00001 8 3PY 0.00011 0.47258 -0.40754 0.00011 -0.00003 9 3PZ -0.49037 0.00010 -0.00009 -0.53059 0.14235 10 4XX -0.00002 -0.24806 0.06503 0.00003 -0.00010 11 4YY -0.00023 0.39721 -0.56596 -0.00027 0.00013 12 4ZZ 0.00024 -0.13681 0.51182 0.00024 -0.00004 13 4XY -0.00008 -0.47754 -0.02084 0.00000 -0.00013 14 4XZ 0.15514 -0.00012 -0.00004 -0.21124 0.70900 15 4YZ 0.57989 0.00011 -0.00029 0.65389 -0.30564 16 2 N 1S 0.00000 -0.00486 0.02880 0.00000 0.00000 17 2S -0.00001 0.29932 0.41810 0.00001 -0.00001 18 2PX 0.00000 0.23463 -0.05166 0.00000 -0.00001 19 2PY 0.00001 0.16371 0.15504 0.00001 0.00000 20 2PZ -0.04868 0.00005 0.00003 -0.03021 0.00096 21 3S 0.00003 -0.90145 -0.80323 -0.00001 0.00005 22 3PX -0.00004 0.17806 -0.32510 -0.00002 -0.00002 23 3PY -0.00010 -0.58014 -0.28360 -0.00005 0.00002 24 3PZ 0.50934 -0.00012 -0.00010 0.21898 0.00894 25 4XX -0.00003 0.03291 -0.19503 -0.00005 -0.00004 26 4YY -0.00018 -0.28185 0.09898 -0.00005 -0.00002 27 4ZZ 0.00020 0.28366 0.29236 0.00010 0.00006 28 4XY -0.00008 -0.19546 0.28241 -0.00009 -0.00007 29 4XZ 0.21211 -0.00006 0.00002 0.35501 0.27983 30 4YZ 0.45292 -0.00016 -0.00004 0.12546 0.07399 31 3 N 1S 0.00000 0.00486 0.02880 0.00000 0.00000 32 2S 0.00001 -0.29932 0.41810 0.00001 0.00001 33 2PX -0.00001 0.23463 0.05166 0.00000 -0.00001 34 2PY -0.00001 0.16371 -0.15504 0.00000 0.00000 35 2PZ 0.04868 0.00005 -0.00003 -0.03021 -0.00096 36 3S -0.00003 0.90145 -0.80322 -0.00001 -0.00005 37 3PX 0.00003 0.17806 0.32510 -0.00001 -0.00002 38 3PY 0.00013 -0.58014 0.28360 -0.00005 0.00002 39 3PZ -0.50934 -0.00012 0.00008 0.21898 -0.00894 40 4XX -0.00003 -0.03291 -0.19503 0.00004 -0.00003 41 4YY -0.00018 0.28185 0.09898 0.00005 -0.00004 42 4ZZ 0.00021 -0.28366 0.29236 -0.00009 0.00007 43 4XY -0.00008 0.19546 0.28241 0.00009 -0.00007 44 4XZ 0.21211 0.00007 0.00003 -0.35501 0.27983 45 4YZ 0.45292 0.00017 -0.00003 -0.12546 0.07399 46 4 C 1S 0.00000 0.00648 -0.01568 0.00000 0.00000 47 2S 0.00000 -0.12126 -0.13978 0.00000 0.00000 48 2PX 0.00000 -0.09659 0.03816 0.00001 0.00001 49 2PY -0.00001 0.01205 0.11640 0.00002 0.00002 50 2PZ 0.04280 0.00000 0.00003 -0.08454 -0.08128 51 3S 0.00000 -0.13072 0.83581 0.00001 0.00000 52 3PX -0.00003 0.00840 0.08767 0.00004 0.00000 53 3PY -0.00012 0.47258 0.40754 0.00013 0.00004 54 3PZ 0.49037 0.00011 0.00011 -0.53059 -0.14235 55 4XX -0.00002 0.24806 0.06504 -0.00002 -0.00008 56 4YY -0.00023 -0.39721 -0.56596 0.00025 0.00011 57 4ZZ 0.00026 0.13681 0.51182 -0.00023 -0.00003 58 4XY -0.00008 0.47754 -0.02084 -0.00001 -0.00015 59 4XZ 0.15514 0.00012 -0.00004 0.21124 0.70900 60 4YZ 0.57989 -0.00011 -0.00028 -0.65389 -0.30564 61 5 H 1S 0.23791 -0.00387 -0.29762 0.42267 -0.40922 62 2S 0.08916 0.05992 -0.07422 0.04567 0.10943 63 6 H 1S 0.00000 -0.38635 0.42686 0.00001 -0.00001 64 2S 0.00000 -0.10568 -0.12187 0.00000 0.00001 65 7 H 1S -0.23791 -0.00387 -0.29760 -0.42268 0.40923 66 2S -0.08916 0.05992 -0.07422 -0.04567 -0.10943 67 8 H 1S -0.23791 0.00387 -0.29762 0.42267 0.40922 68 2S -0.08917 -0.05992 -0.07422 0.04567 -0.10943 69 9 H 1S 0.00000 0.38635 0.42686 0.00001 0.00001 70 2S 0.00000 0.10568 -0.12187 0.00000 0.00000 71 10 H 1S 0.23791 0.00387 -0.29760 -0.42268 -0.40923 72 2S 0.08916 -0.05992 -0.07422 -0.04567 0.10943 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.27607 2.32348 2.38083 2.50985 2.52893 1 1 C 1S -0.00365 0.03197 0.00000 0.00649 0.00000 2 2S -0.12629 0.16986 0.00000 -0.22086 0.00000 3 2PX 0.03299 0.18156 0.00000 0.18783 0.00000 4 2PY 0.07938 0.04667 0.00000 0.06924 0.00001 5 2PZ 0.00002 0.00002 0.01572 0.00003 -0.02662 6 3S 0.11440 -1.21036 -0.00002 -0.13974 0.00000 7 3PX -0.22165 0.64840 0.00001 0.02884 0.00001 8 3PY 0.05318 -0.11908 0.00000 0.37635 0.00002 9 3PZ -0.00001 0.00002 -0.01635 0.00009 -0.08847 10 4XX -0.04928 -0.58822 -0.00009 -0.36418 0.00001 11 4YY 0.63092 0.12235 0.00003 0.53442 -0.00009 12 4ZZ -0.56897 0.47708 0.00006 -0.13371 0.00008 13 4XY 0.32793 -0.10407 -0.00014 -0.06320 -0.00001 14 4XZ 0.00010 -0.00013 0.64558 -0.00003 -0.04128 15 4YZ 0.00035 -0.00010 -0.07152 0.00017 0.21718 16 2 N 1S -0.01117 -0.05587 0.00000 0.02495 0.00000 17 2S -0.34978 -0.52265 -0.00001 0.28712 0.00000 18 2PX -0.19299 0.32361 0.00000 -0.16379 0.00001 19 2PY 0.07840 -0.05841 0.00000 0.25238 0.00002 20 2PZ 0.00000 0.00001 -0.00727 0.00005 -0.09019 21 3S 1.86395 1.29203 0.00002 0.04944 -0.00003 22 3PX -0.81661 0.35629 0.00000 0.70989 0.00003 23 3PY 0.78621 0.61035 -0.00002 -0.07721 0.00007 24 3PZ 0.00012 0.00016 0.10428 0.00004 -0.32814 25 4XX 0.02799 0.05755 -0.00006 0.00043 -0.00009 26 4YY 0.24561 0.37877 -0.00013 0.07164 0.00026 27 4ZZ -0.19267 -0.56580 0.00019 0.24902 -0.00018 28 4XY -0.13010 0.08948 -0.00013 0.64089 -0.00010 29 4XZ -0.00001 0.00007 0.46440 0.00012 0.67472 30 4YZ 0.00010 0.00025 0.33973 0.00000 -0.67219 31 3 N 1S 0.01117 -0.05587 0.00000 0.02495 0.00000 32 2S 0.34978 -0.52265 -0.00001 0.28712 0.00000 33 2PX -0.19299 -0.32362 0.00000 0.16379 0.00000 34 2PY 0.07840 0.05841 0.00000 -0.25238 -0.00002 35 2PZ 0.00000 -0.00001 -0.00727 -0.00005 0.09019 36 3S -1.86395 1.29203 0.00002 0.04944 0.00003 37 3PX -0.81661 -0.35629 -0.00001 -0.70989 -0.00002 38 3PY 0.78621 -0.61035 -0.00003 0.07721 -0.00008 39 3PZ 0.00012 -0.00017 0.10428 -0.00003 0.32814 40 4XX -0.02799 0.05755 0.00006 0.00043 -0.00008 41 4YY -0.24561 0.37877 0.00014 0.07164 0.00027 42 4ZZ 0.19267 -0.56580 -0.00020 0.24902 -0.00019 43 4XY 0.13010 0.08948 0.00013 0.64089 -0.00010 44 4XZ 0.00001 0.00008 -0.46440 0.00012 0.67472 45 4YZ -0.00011 0.00026 -0.33973 0.00000 -0.67219 46 4 C 1S 0.00365 0.03197 0.00000 0.00649 0.00000 47 2S 0.12629 0.16986 0.00000 -0.22086 0.00000 48 2PX 0.03299 -0.18156 0.00000 -0.18783 0.00000 49 2PY 0.07938 -0.04667 0.00000 -0.06924 -0.00001 50 2PZ 0.00002 -0.00002 0.01572 -0.00003 0.02662 51 3S -0.11440 -1.21036 -0.00002 -0.13974 0.00000 52 3PX -0.22165 -0.64840 -0.00001 -0.02884 -0.00001 53 3PY 0.05318 0.11908 0.00000 -0.37635 -0.00002 54 3PZ 0.00000 -0.00002 -0.01635 -0.00009 0.08848 55 4XX 0.04928 -0.58822 0.00007 -0.36418 0.00000 56 4YY -0.63092 0.12235 -0.00003 0.53442 -0.00008 57 4ZZ 0.56897 0.47708 -0.00004 -0.13371 0.00008 58 4XY -0.32793 -0.10407 0.00014 -0.06319 0.00000 59 4XZ -0.00014 -0.00010 -0.64558 -0.00003 -0.04128 60 4YZ -0.00034 -0.00010 0.07152 0.00017 0.21718 61 5 H 1S 0.27292 -0.09990 -0.24750 0.07659 0.11293 62 2S -0.05423 0.05088 0.09647 0.01069 0.01164 63 6 H 1S -0.46347 0.07841 0.00000 -0.35492 0.00000 64 2S 0.19871 0.23588 0.00000 0.00873 0.00000 65 7 H 1S 0.27290 -0.09990 0.24749 0.07659 -0.11293 66 2S -0.05422 0.05088 -0.09647 0.01069 -0.01164 67 8 H 1S -0.27292 -0.09990 -0.24750 0.07659 -0.11293 68 2S 0.05423 0.05088 0.09647 0.01069 -0.01164 69 9 H 1S 0.46347 0.07841 0.00000 -0.35492 -0.00001 70 2S -0.19871 0.23588 0.00000 0.00873 0.00000 71 10 H 1S -0.27290 -0.09990 0.24749 0.07659 0.11293 72 2S 0.05422 0.05088 -0.09647 0.01069 0.01164 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.64386 2.89117 2.91144 3.66080 3.82908 1 1 C 1S 0.05205 0.04966 0.03289 -0.03960 0.09027 2 2S -0.18816 -0.01755 -0.01997 0.40500 -0.52664 3 2PX 0.37304 0.29205 0.20223 -0.05251 0.00899 4 2PY 0.11792 0.09106 0.12593 -0.03099 0.00768 5 2PZ 0.00005 0.00004 0.00004 -0.00001 0.00000 6 3S -1.29768 -1.28297 -0.67045 -0.80751 0.41018 7 3PX 0.61398 0.61907 0.33499 0.46615 -0.33088 8 3PY -0.03797 0.34788 0.27472 0.06960 0.06910 9 3PZ 0.00004 0.00012 0.00009 0.00005 -0.00001 10 4XX -0.31444 -0.44853 -0.15850 -0.10052 0.20758 11 4YY 0.13388 0.32387 -0.07282 -0.13821 0.28159 12 4ZZ 0.35025 0.20148 0.25141 -0.20937 0.41364 13 4XY -0.29818 -0.09726 -0.47136 0.12467 -0.09172 14 4XZ -0.00013 -0.00008 -0.00014 0.00004 -0.00004 15 4YZ -0.00008 0.00002 -0.00012 0.00003 -0.00004 16 2 N 1S -0.09440 -0.01518 -0.05124 -0.33000 0.35306 17 2S -0.40856 -0.30104 0.04543 0.79621 -0.47393 18 2PX -0.23487 0.37110 -0.03824 -0.11032 -0.11019 19 2PY 0.31107 -0.38810 0.02958 0.00231 0.28770 20 2PZ 0.00005 -0.00006 0.00000 -0.00001 0.00006 21 3S 4.18620 -0.42962 0.87125 2.01211 -4.13528 22 3PX -0.34477 1.57726 0.40689 0.50977 0.41069 23 3PY 1.55717 -0.49507 -0.15593 0.40522 -1.02846 24 3PZ 0.00033 0.00000 -0.00001 0.00013 -0.00021 25 4XX 0.63192 0.06564 0.81859 -1.09650 1.12643 26 4YY 0.16553 -0.40471 -0.86981 -0.86079 1.19719 27 4ZZ -0.85773 0.02915 -0.20603 -1.13403 1.14528 28 4XY -0.29317 1.08295 0.10738 0.00875 -0.13905 29 4XZ 0.00006 0.00025 0.00011 0.00001 -0.00003 30 4YZ 0.00025 -0.00004 -0.00017 0.00007 0.00000 31 3 N 1S 0.09440 0.01518 -0.05124 -0.33000 -0.35306 32 2S 0.40856 0.30104 0.04543 0.79621 0.47393 33 2PX -0.23487 0.37110 0.03824 0.11032 -0.11019 34 2PY 0.31107 -0.38810 -0.02958 -0.00231 0.28770 35 2PZ 0.00005 -0.00006 0.00000 0.00001 0.00006 36 3S -4.18620 0.42962 0.87125 2.01211 4.13529 37 3PX -0.34477 1.57726 -0.40689 -0.50977 0.41069 38 3PY 1.55717 -0.49507 0.15593 -0.40522 -1.02846 39 3PZ 0.00033 0.00000 0.00001 -0.00013 -0.00021 40 4XX -0.63192 -0.06564 0.81859 -1.09650 -1.12643 41 4YY -0.16553 0.40471 -0.86981 -0.86079 -1.19719 42 4ZZ 0.85773 -0.02915 -0.20603 -1.13403 -1.14528 43 4XY 0.29317 -1.08295 0.10738 0.00875 0.13905 44 4XZ -0.00005 -0.00025 0.00011 0.00001 0.00003 45 4YZ -0.00025 0.00004 -0.00017 0.00007 0.00000 46 4 C 1S -0.05205 -0.04966 0.03289 -0.03960 -0.09027 47 2S 0.18816 0.01755 -0.01997 0.40500 0.52664 48 2PX 0.37304 0.29205 -0.20223 0.05251 0.00899 49 2PY 0.11792 0.09106 -0.12593 0.03099 0.00768 50 2PZ 0.00005 0.00004 -0.00004 0.00001 0.00000 51 3S 1.29768 1.28297 -0.67045 -0.80751 -0.41018 52 3PX 0.61398 0.61907 -0.33499 -0.46615 -0.33088 53 3PY -0.03797 0.34788 -0.27473 -0.06960 0.06910 54 3PZ 0.00003 0.00012 -0.00009 -0.00005 0.00000 55 4XX 0.31444 0.44853 -0.15850 -0.10052 -0.20758 56 4YY -0.13388 -0.32387 -0.07282 -0.13821 -0.28159 57 4ZZ -0.35025 -0.20148 0.25141 -0.20937 -0.41364 58 4XY 0.29818 0.09726 -0.47136 0.12467 0.09172 59 4XZ 0.00012 0.00007 -0.00014 0.00004 0.00004 60 4YZ 0.00008 -0.00003 -0.00012 0.00003 0.00004 61 5 H 1S -0.03909 0.04349 -0.05570 0.09529 -0.09686 62 2S 0.05805 0.05587 0.08013 -0.06666 0.12740 63 6 H 1S 0.06171 -0.07874 0.07606 0.06951 -0.03704 64 2S 0.17772 -0.03527 -0.09432 0.04727 -0.14030 65 7 H 1S -0.03909 0.04349 -0.05570 0.09529 -0.09686 66 2S 0.05805 0.05587 0.08013 -0.06666 0.12740 67 8 H 1S 0.03909 -0.04349 -0.05570 0.09529 0.09686 68 2S -0.05805 -0.05587 0.08013 -0.06666 -0.12740 69 9 H 1S -0.06171 0.07874 0.07606 0.06951 0.03704 70 2S -0.17772 0.03527 -0.09432 0.04727 0.14030 71 10 H 1S 0.03909 -0.04349 -0.05570 0.09529 0.09686 72 2S -0.05805 -0.05587 0.08013 -0.06666 -0.12740 71 72 (A)--V (A)--V EIGENVALUES -- 4.22571 4.27337 1 1 C 1S -0.34620 0.33361 2 2S 2.01240 -1.97615 3 2PX 0.06197 -0.08927 4 2PY 0.02402 -0.03550 5 2PZ 0.00001 -0.00001 6 3S 1.82885 -1.81746 7 3PX -0.04694 -0.01308 8 3PY 0.02945 0.04362 9 3PZ 0.00000 0.00001 10 4XX -1.38298 1.42345 11 4YY -1.32745 1.29216 12 4ZZ -1.32326 1.25796 13 4XY -0.05723 0.06170 14 4XZ -0.00002 0.00003 15 4YZ -0.00001 0.00001 16 2 N 1S 0.05411 -0.07648 17 2S -0.07101 0.23782 18 2PX 0.05905 -0.03589 19 2PY 0.03923 -0.11351 20 2PZ 0.00001 -0.00003 21 3S -0.59725 0.65443 22 3PX -0.00218 0.13327 23 3PY -0.06995 -0.00861 24 3PZ -0.00002 0.00001 25 4XX 0.32085 -0.52497 26 4YY 0.13415 -0.33836 27 4ZZ 0.16994 -0.17641 28 4XY 0.10323 -0.05314 29 4XZ 0.00004 -0.00004 30 4YZ 0.00000 -0.00005 31 3 N 1S 0.05411 0.07648 32 2S -0.07101 -0.23782 33 2PX -0.05905 -0.03589 34 2PY -0.03923 -0.11351 35 2PZ -0.00001 -0.00003 36 3S -0.59725 -0.65443 37 3PX 0.00218 0.13327 38 3PY 0.06995 -0.00861 39 3PZ 0.00002 0.00001 40 4XX 0.32085 0.52497 41 4YY 0.13415 0.33836 42 4ZZ 0.16994 0.17641 43 4XY 0.10323 0.05314 44 4XZ 0.00004 0.00004 45 4YZ 0.00000 0.00005 46 4 C 1S -0.34620 -0.33361 47 2S 2.01239 1.97616 48 2PX -0.06197 -0.08927 49 2PY -0.02402 -0.03550 50 2PZ -0.00001 -0.00001 51 3S 1.82884 1.81747 52 3PX 0.04694 -0.01308 53 3PY -0.02945 0.04362 54 3PZ 0.00000 0.00001 55 4XX -1.38298 -1.42346 56 4YY -1.32745 -1.29216 57 4ZZ -1.32326 -1.25796 58 4XY -0.05723 -0.06170 59 4XZ -0.00002 -0.00003 60 4YZ 0.00000 -0.00001 61 5 H 1S 0.07596 -0.06335 62 2S -0.35963 0.37170 63 6 H 1S 0.06302 -0.08198 64 2S -0.37297 0.37155 65 7 H 1S 0.07596 -0.06335 66 2S -0.35963 0.37170 67 8 H 1S 0.07596 0.06335 68 2S -0.35963 -0.37170 69 9 H 1S 0.06302 0.08198 70 2S -0.37297 -0.37155 71 10 H 1S 0.07596 0.06335 72 2S -0.35963 -0.37170 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05097 2 2S -0.05794 0.31550 3 2PX -0.00559 0.00352 0.36955 4 2PY -0.00521 0.00796 -0.02613 0.41654 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.41488 6 3S -0.17830 0.29433 -0.01095 0.01532 0.00000 7 3PX -0.00904 0.01617 0.14434 -0.01578 -0.00001 8 3PY -0.00666 0.01559 -0.02989 0.18618 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.18544 10 4XX -0.01678 -0.00372 -0.01687 -0.01149 -0.00001 11 4YY -0.01880 -0.00036 0.00292 0.02357 0.00001 12 4ZZ -0.01906 0.00057 0.01636 -0.01185 -0.00001 13 4XY 0.00129 -0.00263 -0.01475 0.00266 0.00000 14 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01789 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01640 16 2 N 1S 0.00557 -0.00855 0.04313 0.01299 0.00001 17 2S -0.01153 0.01747 -0.10834 -0.03353 -0.00002 18 2PX -0.06155 0.12556 -0.30382 -0.10990 -0.00005 19 2PY -0.03724 0.08399 -0.15890 -0.04642 -0.00003 20 2PZ -0.00001 0.00003 -0.00006 -0.00003 0.04097 21 3S 0.01771 -0.04042 -0.04845 0.00670 0.00000 22 3PX -0.01905 0.04704 -0.13743 -0.04057 -0.00002 23 3PY -0.02858 0.06232 -0.11468 -0.06031 -0.00002 24 3PZ -0.00001 0.00002 -0.00004 -0.00002 0.00593 25 4XX -0.00707 0.01250 -0.00504 -0.00743 0.00000 26 4YY -0.00097 0.00114 -0.00373 0.00251 0.00000 27 4ZZ 0.00161 -0.00337 0.00392 0.00097 0.00000 28 4XY -0.00597 0.01176 -0.02068 0.00418 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01326 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 31 3 N 1S -0.00644 0.01393 -0.02409 0.00656 0.00000 32 2S 0.01126 -0.02494 0.04772 -0.02076 0.00000 33 2PX 0.01733 -0.03988 0.06581 -0.00119 0.00001 34 2PY 0.01265 -0.03454 0.01542 -0.01430 0.00001 35 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.05850 36 3S 0.03677 -0.07356 0.14340 -0.02083 0.00001 37 3PX 0.01385 -0.02503 0.04594 0.01123 0.00001 38 3PY 0.01075 -0.03102 0.02776 -0.00847 0.00001 39 3PZ 0.00000 -0.00001 0.00001 0.00001 -0.04900 40 4XX -0.00385 0.00847 -0.02136 -0.00221 0.00000 41 4YY 0.00069 -0.00129 0.00590 0.00471 0.00000 42 4ZZ -0.00064 0.00042 -0.00071 -0.00187 0.00000 43 4XY -0.00181 0.00356 -0.00322 0.00077 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00192 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 46 4 C 1S 0.00434 -0.00990 0.01890 0.00205 0.00000 47 2S -0.00990 0.02211 -0.04438 -0.00599 0.00000 48 2PX -0.01890 0.04438 -0.08027 -0.00773 -0.00001 49 2PY -0.00205 0.00599 -0.00773 0.00823 0.00000 50 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00421 51 3S -0.02047 0.04811 -0.10066 -0.00724 -0.00001 52 3PX -0.01024 0.02329 -0.04643 0.00656 0.00000 53 3PY 0.00288 -0.00421 0.00169 0.01076 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00412 55 4XX -0.00025 0.00072 0.00165 0.00001 0.00000 56 4YY 0.00050 -0.00132 0.00044 -0.00080 0.00000 57 4ZZ 0.00031 -0.00074 0.00068 -0.00001 0.00000 58 4XY -0.00015 0.00044 -0.00226 -0.00174 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00320 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00037 61 5 H 1S -0.05469 0.10642 0.11913 -0.10043 0.21767 62 2S -0.00593 0.02140 0.10358 -0.08103 0.18258 63 6 H 1S -0.05493 0.10641 0.00076 0.26919 0.00006 64 2S -0.00164 0.00826 0.02937 0.21851 0.00005 65 7 H 1S -0.05469 0.10642 0.11916 -0.10033 -0.21770 66 2S -0.00593 0.02140 0.10361 -0.08095 -0.18260 67 8 H 1S 0.00167 -0.00394 0.00923 0.00379 0.00828 68 2S 0.00520 -0.01237 0.03024 0.00800 0.01658 69 9 H 1S 0.00021 -0.00169 -0.00546 -0.00708 0.00000 70 2S 0.00968 -0.02310 0.03070 0.00566 0.00000 71 10 H 1S 0.00167 -0.00394 0.00923 0.00379 -0.00827 72 2S 0.00520 -0.01237 0.03024 0.00801 -0.01657 6 7 8 9 10 6 3S 0.31922 7 3PX 0.00106 0.06269 8 3PY 0.02196 -0.01264 0.08571 9 3PZ 0.00000 0.00000 0.00000 0.08332 10 4XX -0.00382 -0.00547 -0.00419 0.00000 0.00169 11 4YY -0.00036 0.00078 0.00995 0.00001 -0.00082 12 4ZZ 0.00235 0.00640 -0.00583 0.00000 -0.00030 13 4XY -0.00500 -0.00531 0.00140 0.00000 0.00056 14 4XZ 0.00000 0.00000 0.00000 0.00751 0.00000 15 4YZ 0.00000 0.00000 0.00001 -0.00740 0.00000 16 2 N 1S 0.03773 -0.00286 0.00455 0.00000 -0.00552 17 2S -0.07504 0.00052 -0.00918 0.00000 0.01289 18 2PX 0.13029 -0.12929 -0.03703 -0.00002 0.01241 19 2PY 0.14236 -0.05304 0.00630 -0.00001 0.01543 20 2PZ 0.00004 -0.00002 -0.00001 0.03055 0.00001 21 3S -0.18293 0.02757 -0.00420 0.00000 0.00770 22 3PX 0.05519 -0.05700 -0.01087 -0.00001 0.00638 23 3PY 0.10854 -0.04119 -0.00842 -0.00001 0.00978 24 3PZ 0.00003 -0.00001 -0.00001 0.01045 0.00000 25 4XX 0.01705 -0.00221 -0.00214 0.00000 -0.00001 26 4YY 0.00458 -0.00241 0.00178 0.00000 0.00056 27 4ZZ -0.00147 0.00009 -0.00013 0.00000 -0.00058 28 4XY 0.01330 -0.00877 0.00300 0.00000 0.00033 29 4XZ 0.00000 0.00000 0.00000 0.00560 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00172 0.00000 31 3 N 1S 0.02612 -0.00723 0.00760 0.00000 -0.00141 32 2S -0.04649 0.01557 -0.01715 0.00000 0.00272 33 2PX -0.09745 0.05103 -0.00173 0.00000 0.00765 34 2PY -0.09502 -0.02075 -0.03121 0.00000 -0.00282 35 2PZ -0.00003 0.00000 0.00000 -0.01537 0.00000 36 3S -0.11939 0.03445 -0.03552 -0.00001 -0.00302 37 3PX -0.04822 0.02310 0.00135 0.00000 0.00092 38 3PY -0.08324 -0.00043 -0.02083 0.00000 -0.00117 39 3PZ -0.00002 0.00000 0.00000 -0.01491 0.00000 40 4XX 0.01162 -0.00843 0.00084 0.00000 0.00093 41 4YY -0.00031 0.00474 0.00297 0.00000 -0.00029 42 4ZZ 0.00069 -0.00105 -0.00111 0.00000 -0.00016 43 4XY 0.00998 -0.00423 0.00033 0.00000 -0.00073 44 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 4 C 1S -0.02047 0.01024 -0.00288 0.00000 -0.00025 47 2S 0.04811 -0.02329 0.00421 0.00000 0.00072 48 2PX 0.10066 -0.04643 0.00169 0.00000 -0.00165 49 2PY 0.00724 0.00656 0.01076 0.00000 -0.00001 50 2PZ 0.00001 0.00000 0.00000 -0.00412 0.00000 51 3S 0.09281 -0.04500 0.01037 0.00000 0.00245 52 3PX 0.04500 -0.02437 0.00524 0.00000 -0.00095 53 3PY -0.01037 0.00524 0.00641 0.00000 -0.00033 54 3PZ 0.00000 0.00000 0.00000 -0.00419 0.00000 55 4XX 0.00245 0.00095 0.00033 0.00000 -0.00011 56 4YY -0.00295 -0.00082 -0.00124 0.00000 -0.00001 57 4ZZ -0.00225 0.00129 0.00035 0.00000 0.00021 58 4XY 0.00115 -0.00243 -0.00138 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 -0.00073 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 61 5 H 1S 0.09760 0.05287 -0.04573 0.09642 -0.00321 62 2S 0.01165 0.04285 -0.04054 0.07978 -0.00224 63 6 H 1S 0.09842 0.00168 0.12187 0.00003 -0.00939 64 2S -0.01756 0.00958 0.09030 0.00002 -0.00860 65 7 H 1S 0.09760 0.05288 -0.04569 -0.09643 -0.00321 66 2S 0.01165 0.04286 -0.04050 -0.07979 -0.00224 67 8 H 1S -0.01052 0.00947 0.00483 -0.00024 0.00076 68 2S -0.02751 0.01827 0.00332 0.00315 -0.00017 69 9 H 1S -0.00103 -0.01169 -0.00767 0.00000 0.00000 70 2S -0.04756 0.00351 -0.00885 0.00000 -0.00165 71 10 H 1S -0.01052 0.00948 0.00483 0.00024 0.00076 72 2S -0.02751 0.01827 0.00332 -0.00315 -0.00017 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00040 0.00125 13 4XY 0.00035 -0.00086 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 -0.00062 0.00066 16 2 N 1S -0.00068 0.00296 -0.00679 0.00000 0.00000 17 2S 0.00051 -0.00678 0.01461 0.00001 0.00000 18 2PX -0.00710 -0.01036 0.01255 0.00001 0.00000 19 2PY -0.01597 -0.00128 -0.01186 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01339 -0.00373 21 3S 0.00924 -0.00836 0.02266 0.00001 0.00001 22 3PX -0.00390 -0.00450 0.00420 0.00000 0.00000 23 3PY -0.01149 -0.00034 -0.00653 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00927 -0.00156 25 4XX -0.00048 0.00026 -0.00001 0.00000 0.00000 26 4YY -0.00072 -0.00001 -0.00129 0.00000 0.00000 27 4ZZ 0.00025 0.00015 -0.00004 0.00000 0.00000 28 4XY 0.00022 -0.00096 0.00096 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00102 -0.00046 30 4YZ 0.00000 0.00000 0.00000 -0.00101 -0.00023 31 3 N 1S 0.00080 -0.00092 0.00246 0.00000 0.00000 32 2S -0.00248 0.00236 -0.00577 0.00000 0.00000 33 2PX -0.00440 0.00116 -0.00721 0.00000 0.00000 34 2PY 0.00442 -0.00323 0.00353 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01695 0.00033 36 3S 0.00058 0.00450 -0.00853 0.00000 0.00000 37 3PX -0.00036 0.00071 -0.00328 0.00000 0.00000 38 3PY 0.00321 -0.00175 0.00257 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.01123 0.00068 40 4XX -0.00054 -0.00069 0.00046 0.00000 0.00000 41 4YY 0.00034 0.00023 0.00019 0.00000 0.00000 42 4ZZ 0.00003 -0.00002 0.00014 0.00000 0.00000 43 4XY 0.00019 0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00047 -0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00115 0.00006 46 4 C 1S 0.00050 0.00031 -0.00015 0.00000 0.00000 47 2S -0.00132 -0.00074 0.00044 0.00000 0.00000 48 2PX -0.00044 -0.00068 0.00226 0.00000 0.00000 49 2PY 0.00080 0.00001 0.00174 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00320 0.00037 51 3S -0.00295 -0.00225 0.00115 0.00000 0.00000 52 3PX 0.00082 -0.00129 0.00243 0.00000 0.00000 53 3PY 0.00124 -0.00035 0.00138 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00073 0.00034 55 4XX -0.00001 0.00021 -0.00011 0.00000 0.00000 56 4YY 0.00005 -0.00009 0.00002 0.00000 0.00000 57 4ZZ -0.00009 -0.00002 -0.00005 0.00000 0.00000 58 4XY 0.00002 -0.00005 0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00084 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00002 0.00002 61 5 H 1S -0.00474 0.00832 -0.00666 0.01045 -0.00846 62 2S -0.00367 0.00643 -0.00494 0.01007 -0.00691 63 6 H 1S 0.01640 -0.00682 0.00164 0.00000 0.00001 64 2S 0.01549 -0.00586 0.00375 0.00000 0.00001 65 7 H 1S -0.00474 0.00832 -0.00665 -0.01046 0.00845 66 2S -0.00368 0.00643 -0.00494 -0.01008 0.00691 67 8 H 1S -0.00020 0.00010 -0.00032 0.00296 0.00009 68 2S 0.00079 0.00050 -0.00028 0.00414 -0.00013 69 9 H 1S -0.00037 -0.00051 -0.00052 0.00000 0.00000 70 2S 0.00237 -0.00053 0.00071 0.00000 0.00000 71 10 H 1S -0.00020 0.00010 -0.00032 -0.00296 -0.00009 72 2S 0.00079 0.00050 -0.00028 -0.00414 0.00013 16 17 18 19 20 16 2 N 1S 2.06929 17 2S -0.13880 0.44393 18 2PX 0.00607 -0.00596 0.47469 19 2PY 0.05490 -0.08575 0.04251 0.64282 20 2PZ 0.00001 -0.00002 0.00002 0.00006 0.39231 21 3S -0.25556 0.54738 -0.03053 -0.40844 -0.00010 22 3PX 0.00167 -0.00066 0.17753 0.07484 0.00001 23 3PY 0.03983 -0.06992 0.06835 0.38558 0.00004 24 3PZ 0.00001 -0.00002 0.00001 0.00004 0.24398 25 4XX -0.01380 -0.00378 0.00946 0.00602 0.00000 26 4YY -0.00645 -0.01922 0.00005 0.04134 0.00000 27 4ZZ -0.01119 -0.01129 0.00169 -0.01106 0.00001 28 4XY 0.00081 -0.00245 0.03033 -0.00095 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01028 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.02829 31 3 N 1S 0.00904 -0.01342 0.04727 -0.04539 -0.00001 32 2S -0.01342 0.01905 -0.09987 0.12017 0.00002 33 2PX -0.04727 0.09987 -0.15218 0.21230 0.00001 34 2PY 0.04539 -0.12017 0.21230 -0.23799 -0.00012 35 2PZ 0.00001 -0.00002 0.00001 -0.00012 0.36822 36 3S 0.03150 -0.09339 -0.09036 -0.01614 -0.00001 37 3PX -0.00455 0.00388 -0.05653 0.04530 -0.00001 38 3PY 0.00303 -0.02199 0.09071 -0.16249 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00009 0.23067 40 4XX 0.00050 -0.00092 0.02248 0.01875 0.00000 41 4YY -0.00791 0.01661 -0.02114 -0.00563 0.00001 42 4ZZ 0.00290 -0.00615 0.00868 -0.00745 -0.00001 43 4XY 0.00986 -0.01894 0.01231 -0.00805 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01396 45 4YZ 0.00000 0.00000 0.00000 0.00001 -0.02732 46 4 C 1S -0.00644 0.01126 -0.01733 -0.01265 0.00000 47 2S 0.01393 -0.02494 0.03988 0.03454 0.00001 48 2PX 0.02409 -0.04772 0.06581 0.01542 0.00001 49 2PY -0.00656 0.02076 -0.00119 -0.01430 0.00001 50 2PZ 0.00000 0.00000 0.00001 0.00001 -0.05850 51 3S 0.02612 -0.04649 0.09745 0.09502 0.00003 52 3PX 0.00723 -0.01557 0.05103 -0.02075 0.00000 53 3PY -0.00760 0.01715 -0.00173 -0.03121 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.01537 55 4XX -0.00141 0.00272 -0.00765 0.00282 0.00000 56 4YY 0.00080 -0.00248 0.00440 -0.00442 0.00000 57 4ZZ -0.00092 0.00236 -0.00116 0.00323 0.00000 58 4XY 0.00246 -0.00577 0.00721 -0.00353 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01695 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00033 61 5 H 1S 0.01066 -0.02605 -0.02794 0.01163 -0.00574 62 2S 0.00809 -0.02126 -0.05238 -0.01616 -0.03806 63 6 H 1S -0.00140 -0.00357 -0.03246 -0.05234 -0.00001 64 2S -0.01703 0.02476 -0.05839 -0.16075 -0.00004 65 7 H 1S 0.01066 -0.02605 -0.02794 0.01162 0.00574 66 2S 0.00809 -0.02126 -0.05239 -0.01617 0.03804 67 8 H 1S -0.00582 0.01511 -0.01611 0.01062 -0.05646 68 2S -0.01178 0.02478 -0.03491 -0.01950 -0.07827 69 9 H 1S 0.00854 -0.02305 0.02460 -0.00496 0.00000 70 2S -0.00511 -0.00143 0.00936 -0.09350 -0.00002 71 10 H 1S -0.00582 0.01511 -0.01611 0.01060 0.05646 72 2S -0.01178 0.02478 -0.03492 -0.01954 0.07826 21 22 23 24 25 21 3S 0.84992 22 3PX -0.04426 0.07485 23 3PY -0.26792 0.05921 0.24413 24 3PZ -0.00006 0.00001 0.00003 0.15302 25 4XX -0.01242 0.00490 0.00682 0.00000 0.00222 26 4YY -0.03961 0.00336 0.02277 0.00000 -0.00047 27 4ZZ -0.00673 -0.00064 -0.00550 0.00000 0.00014 28 4XY -0.00113 0.01056 0.00298 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 -0.00696 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.01758 0.00000 31 3 N 1S 0.03150 0.00455 -0.00303 0.00000 0.00050 32 2S -0.09339 -0.00388 0.02199 0.00000 -0.00092 33 2PX 0.09036 -0.05653 0.09071 0.00000 -0.02248 34 2PY 0.01614 0.04530 -0.16249 -0.00009 -0.01875 35 2PZ 0.00001 -0.00001 -0.00008 0.23067 0.00000 36 3S -0.14511 -0.01746 -0.07934 -0.00002 -0.01141 37 3PX 0.01746 -0.02592 0.01154 -0.00001 -0.01059 38 3PY 0.07934 0.01154 -0.11715 -0.00006 -0.01370 39 3PZ 0.00002 -0.00001 -0.00006 0.14567 0.00000 40 4XX -0.01141 0.01059 0.01370 0.00000 0.00104 41 4YY 0.02151 -0.00830 -0.00210 0.00001 0.00068 42 4ZZ -0.00148 0.00165 -0.00297 -0.00001 -0.00018 43 4XY -0.02260 0.00446 -0.00176 0.00000 0.00156 44 4XZ -0.00001 0.00000 0.00000 0.00899 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01704 0.00000 46 4 C 1S 0.03677 -0.01385 -0.01075 0.00000 -0.00385 47 2S -0.07356 0.02503 0.03102 0.00001 0.00847 48 2PX -0.14340 0.04594 0.02776 0.00001 0.02136 49 2PY 0.02083 0.01123 -0.00847 0.00001 0.00221 50 2PZ -0.00001 0.00001 0.00001 -0.04900 0.00000 51 3S -0.11939 0.04822 0.08324 0.00002 0.01162 52 3PX -0.03445 0.02310 -0.00043 0.00000 0.00843 53 3PY 0.03552 0.00135 -0.02083 0.00000 -0.00084 54 3PZ 0.00001 0.00000 0.00000 -0.01491 0.00000 55 4XX -0.00302 -0.00092 0.00117 0.00000 0.00093 56 4YY 0.00058 0.00036 -0.00321 0.00000 -0.00054 57 4ZZ 0.00450 -0.00071 0.00175 0.00000 -0.00069 58 4XY -0.00853 0.00328 -0.00257 0.00000 0.00046 59 4XZ 0.00000 0.00000 0.00000 0.01123 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00068 0.00000 61 5 H 1S -0.04727 -0.01615 0.01217 -0.01402 0.00444 62 2S -0.01948 -0.02555 -0.01071 -0.03274 -0.00027 63 6 H 1S 0.02877 -0.01658 -0.04950 -0.00001 -0.00130 64 2S 0.11984 -0.03525 -0.12037 -0.00003 -0.00716 65 7 H 1S -0.04727 -0.01615 0.01217 0.01402 0.00444 66 2S -0.01948 -0.02555 -0.01073 0.03273 -0.00027 67 8 H 1S 0.02507 -0.00575 0.00479 -0.04203 -0.00278 68 2S 0.05485 -0.01692 -0.01737 -0.05495 -0.00484 69 9 H 1S -0.02461 0.00234 -0.00257 0.00000 -0.00035 70 2S 0.05288 -0.01182 -0.06702 -0.00002 -0.00618 71 10 H 1S 0.02507 -0.00576 0.00477 0.04203 -0.00278 72 2S 0.05485 -0.01693 -0.01739 0.05493 -0.00484 26 27 28 29 30 26 4YY 0.00404 27 4ZZ -0.00033 0.00073 28 4XY -0.00044 0.00030 0.00262 29 4XZ 0.00000 0.00000 0.00000 0.00081 30 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00205 31 3 N 1S -0.00791 0.00290 0.00986 0.00000 0.00000 32 2S 0.01661 -0.00615 -0.01894 0.00000 0.00000 33 2PX 0.02114 -0.00868 -0.01231 0.00000 0.00001 34 2PY 0.00563 0.00745 0.00805 0.00000 -0.00001 35 2PZ -0.00001 0.00001 0.00000 -0.01396 0.02732 36 3S 0.02151 -0.00148 -0.02260 -0.00001 0.00000 37 3PX 0.00830 -0.00165 -0.00446 0.00000 0.00000 38 3PY 0.00210 0.00297 0.00176 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00899 0.01704 40 4XX 0.00068 -0.00018 0.00156 0.00000 0.00000 41 4YY -0.00197 -0.00029 -0.00060 0.00000 0.00000 42 4ZZ -0.00029 0.00041 0.00075 0.00000 0.00000 43 4XY -0.00060 0.00075 0.00106 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00024 0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00095 -0.00202 46 4 C 1S 0.00069 -0.00064 -0.00181 0.00000 0.00000 47 2S -0.00129 0.00042 0.00356 0.00000 0.00000 48 2PX -0.00590 0.00071 0.00322 0.00000 0.00000 49 2PY -0.00471 0.00187 -0.00077 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00192 -0.00208 51 3S -0.00031 0.00069 0.00998 0.00000 0.00000 52 3PX -0.00474 0.00105 0.00423 0.00000 0.00000 53 3PY -0.00297 0.00111 -0.00033 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00141 -0.00013 55 4XX -0.00029 -0.00016 -0.00073 0.00000 0.00000 56 4YY 0.00034 0.00003 0.00019 0.00000 0.00000 57 4ZZ 0.00023 -0.00002 0.00004 0.00000 0.00000 58 4XY 0.00019 0.00014 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00047 0.00115 60 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00006 61 5 H 1S 0.00025 -0.00045 -0.00356 0.00775 -0.00095 62 2S 0.00029 0.00025 -0.00583 0.00745 -0.00318 63 6 H 1S -0.00105 0.00011 0.00631 0.00000 0.00000 64 2S -0.00586 0.00165 0.00158 0.00000 0.00000 65 7 H 1S 0.00025 -0.00046 -0.00355 -0.00775 0.00095 66 2S 0.00028 0.00025 -0.00583 -0.00745 0.00318 67 8 H 1S 0.00008 0.00012 -0.00025 0.00001 -0.00300 68 2S -0.00073 0.00011 -0.00187 0.00131 -0.00480 69 9 H 1S 0.00253 -0.00058 0.00180 0.00000 0.00000 70 2S 0.00016 0.00040 -0.00054 0.00000 0.00000 71 10 H 1S 0.00008 0.00013 -0.00025 -0.00001 0.00300 72 2S -0.00073 0.00011 -0.00187 -0.00131 0.00480 31 32 33 34 35 31 3 N 1S 2.06929 32 2S -0.13880 0.44393 33 2PX -0.00607 0.00596 0.47469 34 2PY -0.05490 0.08575 0.04251 0.64282 35 2PZ -0.00001 0.00002 0.00002 0.00006 0.39231 36 3S -0.25556 0.54738 0.03053 0.40844 0.00010 37 3PX -0.00167 0.00066 0.17753 0.07484 0.00001 38 3PY -0.03983 0.06992 0.06835 0.38558 0.00004 39 3PZ -0.00001 0.00002 0.00001 0.00004 0.24398 40 4XX -0.01380 -0.00378 -0.00946 -0.00602 0.00000 41 4YY -0.00645 -0.01922 -0.00005 -0.04134 0.00000 42 4ZZ -0.01119 -0.01129 -0.00169 0.01106 -0.00001 43 4XY 0.00081 -0.00245 -0.03033 0.00095 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01028 45 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.02829 46 4 C 1S 0.00557 -0.01153 0.06155 0.03724 0.00001 47 2S -0.00855 0.01747 -0.12556 -0.08399 -0.00003 48 2PX -0.04313 0.10834 -0.30382 -0.15890 -0.00006 49 2PY -0.01299 0.03353 -0.10990 -0.04642 -0.00003 50 2PZ -0.00001 0.00002 -0.00005 -0.00003 0.04097 51 3S 0.03773 -0.07504 -0.13029 -0.14236 -0.00004 52 3PX 0.00286 -0.00052 -0.12929 -0.05304 -0.00002 53 3PY -0.00455 0.00918 -0.03703 0.00630 -0.00001 54 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.03055 55 4XX -0.00552 0.01289 -0.01241 -0.01543 -0.00001 56 4YY -0.00068 0.00051 0.00710 0.01597 0.00000 57 4ZZ 0.00296 -0.00678 0.01036 0.00128 0.00000 58 4XY -0.00679 0.01461 -0.01255 0.01186 0.00000 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01339 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00373 61 5 H 1S -0.00582 0.01511 0.01611 -0.01060 -0.05646 62 2S -0.01178 0.02478 0.03492 0.01954 -0.07826 63 6 H 1S 0.00854 -0.02305 -0.02460 0.00496 0.00000 64 2S -0.00511 -0.00143 -0.00936 0.09350 0.00002 65 7 H 1S -0.00582 0.01511 0.01611 -0.01062 0.05646 66 2S -0.01178 0.02478 0.03491 0.01950 0.07827 67 8 H 1S 0.01066 -0.02605 0.02794 -0.01162 -0.00574 68 2S 0.00809 -0.02126 0.05239 0.01617 -0.03804 69 9 H 1S -0.00140 -0.00357 0.03246 0.05234 0.00001 70 2S -0.01703 0.02476 0.05839 0.16075 0.00004 71 10 H 1S 0.01066 -0.02605 0.02794 -0.01163 0.00574 72 2S 0.00809 -0.02126 0.05238 0.01616 0.03806 36 37 38 39 40 36 3S 0.84992 37 3PX 0.04426 0.07485 38 3PY 0.26792 0.05921 0.24413 39 3PZ 0.00006 0.00001 0.00003 0.15302 40 4XX -0.01242 -0.00490 -0.00682 0.00000 0.00222 41 4YY -0.03961 -0.00336 -0.02277 0.00000 -0.00047 42 4ZZ -0.00673 0.00064 0.00550 0.00000 0.00014 43 4XY -0.00113 -0.01056 -0.00298 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00696 0.00000 45 4YZ -0.00001 0.00000 0.00000 -0.01758 0.00000 46 4 C 1S 0.01771 0.01905 0.02858 0.00001 -0.00707 47 2S -0.04042 -0.04704 -0.06232 -0.00002 0.01250 48 2PX 0.04845 -0.13743 -0.11468 -0.00004 0.00504 49 2PY -0.00670 -0.04057 -0.06031 -0.00002 0.00743 50 2PZ 0.00000 -0.00002 -0.00002 0.00593 0.00000 51 3S -0.18293 -0.05519 -0.10854 -0.00003 0.01705 52 3PX -0.02757 -0.05700 -0.04119 -0.00001 0.00221 53 3PY 0.00420 -0.01087 -0.00842 -0.00001 0.00214 54 3PZ 0.00000 -0.00001 -0.00001 0.01045 0.00000 55 4XX 0.00770 -0.00638 -0.00978 0.00000 -0.00001 56 4YY 0.00924 0.00390 0.01149 0.00000 -0.00048 57 4ZZ -0.00836 0.00450 0.00034 0.00000 0.00026 58 4XY 0.02266 -0.00420 0.00653 0.00000 -0.00001 59 4XZ 0.00001 0.00000 0.00000 0.00927 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00156 0.00000 61 5 H 1S 0.02507 0.00576 -0.00477 -0.04203 -0.00278 62 2S 0.05485 0.01693 0.01739 -0.05494 -0.00484 63 6 H 1S -0.02461 -0.00234 0.00257 0.00000 -0.00035 64 2S 0.05288 0.01182 0.06702 0.00002 -0.00618 65 7 H 1S 0.02507 0.00575 -0.00479 0.04203 -0.00278 66 2S 0.05485 0.01692 0.01737 0.05495 -0.00484 67 8 H 1S -0.04727 0.01615 -0.01217 -0.01402 0.00444 68 2S -0.01948 0.02555 0.01073 -0.03273 -0.00027 69 9 H 1S 0.02877 0.01658 0.04950 0.00001 -0.00130 70 2S 0.11984 0.03525 0.12037 0.00003 -0.00716 71 10 H 1S -0.04727 0.01615 -0.01217 0.01402 0.00444 72 2S -0.01948 0.02555 0.01071 0.03274 -0.00027 41 42 43 44 45 41 4YY 0.00404 42 4ZZ -0.00033 0.00073 43 4XY -0.00044 0.00030 0.00262 44 4XZ 0.00000 0.00000 0.00000 0.00081 45 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00205 46 4 C 1S -0.00097 0.00161 -0.00597 0.00000 0.00000 47 2S 0.00114 -0.00337 0.01176 0.00000 0.00000 48 2PX 0.00373 -0.00392 0.02068 0.00001 0.00000 49 2PY -0.00251 -0.00097 -0.00418 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01326 -0.00192 51 3S 0.00458 -0.00147 0.01330 0.00000 0.00000 52 3PX 0.00241 -0.00009 0.00877 0.00000 0.00000 53 3PY -0.00178 0.00013 -0.00300 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00560 -0.00172 55 4XX 0.00056 -0.00058 0.00033 0.00000 0.00000 56 4YY -0.00072 0.00025 0.00022 0.00000 0.00000 57 4ZZ -0.00001 0.00015 -0.00096 0.00000 0.00000 58 4XY -0.00129 -0.00004 0.00096 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00102 -0.00101 60 4YZ 0.00000 0.00000 0.00000 -0.00046 -0.00023 61 5 H 1S 0.00008 0.00013 -0.00025 -0.00001 0.00300 62 2S -0.00073 0.00011 -0.00187 -0.00131 0.00480 63 6 H 1S 0.00253 -0.00058 0.00180 0.00000 0.00000 64 2S 0.00016 0.00040 -0.00054 0.00000 0.00000 65 7 H 1S 0.00008 0.00012 -0.00025 0.00001 -0.00300 66 2S -0.00073 0.00011 -0.00187 0.00131 -0.00480 67 8 H 1S 0.00025 -0.00046 -0.00355 -0.00775 0.00095 68 2S 0.00028 0.00026 -0.00583 -0.00745 0.00318 69 9 H 1S -0.00105 0.00011 0.00631 0.00000 0.00000 70 2S -0.00586 0.00165 0.00158 0.00000 0.00000 71 10 H 1S 0.00025 -0.00045 -0.00356 0.00775 -0.00095 72 2S 0.00029 0.00025 -0.00583 0.00745 -0.00318 46 47 48 49 50 46 4 C 1S 2.05097 47 2S -0.05794 0.31550 48 2PX 0.00559 -0.00352 0.36955 49 2PY 0.00521 -0.00796 -0.02613 0.41654 50 2PZ 0.00000 0.00000 -0.00001 0.00000 0.41488 51 3S -0.17830 0.29433 0.01095 -0.01532 0.00000 52 3PX 0.00904 -0.01617 0.14434 -0.01578 -0.00001 53 3PY 0.00666 -0.01559 -0.02989 0.18618 0.00000 54 3PZ 0.00000 0.00000 -0.00001 0.00000 0.18544 55 4XX -0.01678 -0.00372 0.01687 0.01149 0.00001 56 4YY -0.01880 -0.00036 -0.00292 -0.02357 -0.00001 57 4ZZ -0.01906 0.00057 -0.01636 0.01185 0.00001 58 4XY 0.00129 -0.00263 0.01475 -0.00266 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01789 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.01640 61 5 H 1S 0.00167 -0.00394 -0.00923 -0.00379 0.00827 62 2S 0.00520 -0.01237 -0.03024 -0.00801 0.01657 63 6 H 1S 0.00021 -0.00169 0.00546 0.00708 0.00000 64 2S 0.00968 -0.02310 -0.03070 -0.00566 0.00000 65 7 H 1S 0.00167 -0.00394 -0.00923 -0.00379 -0.00828 66 2S 0.00520 -0.01237 -0.03024 -0.00800 -0.01658 67 8 H 1S -0.05469 0.10642 -0.11916 0.10033 0.21770 68 2S -0.00593 0.02140 -0.10361 0.08095 0.18260 69 9 H 1S -0.05493 0.10641 -0.00076 -0.26919 -0.00006 70 2S -0.00164 0.00826 -0.02937 -0.21851 -0.00005 71 10 H 1S -0.05469 0.10642 -0.11913 0.10043 -0.21767 72 2S -0.00593 0.02140 -0.10358 0.08103 -0.18258 51 52 53 54 55 51 3S 0.31922 52 3PX -0.00106 0.06269 53 3PY -0.02196 -0.01264 0.08571 54 3PZ -0.00001 0.00000 0.00000 0.08332 55 4XX -0.00382 0.00547 0.00419 0.00000 0.00169 56 4YY -0.00036 -0.00078 -0.00995 -0.00001 -0.00082 57 4ZZ 0.00235 -0.00640 0.00583 0.00000 -0.00030 58 4XY -0.00500 0.00531 -0.00140 0.00000 0.00056 59 4XZ 0.00000 0.00000 0.00000 -0.00751 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00740 0.00000 61 5 H 1S -0.01052 -0.00947 -0.00483 -0.00024 0.00076 62 2S -0.02751 -0.01827 -0.00332 0.00315 -0.00017 63 6 H 1S -0.00103 0.01169 0.00767 0.00000 0.00000 64 2S -0.04756 -0.00351 0.00885 0.00000 -0.00165 65 7 H 1S -0.01052 -0.00948 -0.00483 0.00024 0.00076 66 2S -0.02751 -0.01827 -0.00332 -0.00315 -0.00017 67 8 H 1S 0.09760 -0.05288 0.04569 0.09643 -0.00321 68 2S 0.01165 -0.04286 0.04050 0.07979 -0.00224 69 9 H 1S 0.09842 -0.00168 -0.12187 -0.00003 -0.00939 70 2S -0.01756 -0.00958 -0.09030 -0.00002 -0.00860 71 10 H 1S 0.09760 -0.05287 0.04574 -0.09641 -0.00321 72 2S 0.01165 -0.04285 0.04054 -0.07978 -0.00224 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00040 0.00125 58 4XY 0.00035 -0.00086 0.00127 59 4XZ 0.00000 0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 -0.00062 0.00066 61 5 H 1S -0.00020 0.00010 -0.00032 -0.00296 -0.00009 62 2S 0.00079 0.00050 -0.00028 -0.00414 0.00013 63 6 H 1S -0.00037 -0.00051 -0.00052 0.00000 0.00000 64 2S 0.00237 -0.00053 0.00071 0.00000 0.00000 65 7 H 1S -0.00020 0.00010 -0.00032 0.00296 0.00009 66 2S 0.00079 0.00050 -0.00028 0.00414 -0.00013 67 8 H 1S -0.00474 0.00833 -0.00665 -0.01046 0.00845 68 2S -0.00368 0.00643 -0.00494 -0.01008 0.00691 69 9 H 1S 0.01640 -0.00682 0.00164 0.00000 0.00001 70 2S 0.01549 -0.00586 0.00375 0.00000 0.00001 71 10 H 1S -0.00474 0.00832 -0.00666 0.01045 -0.00846 72 2S -0.00367 0.00643 -0.00494 0.01007 -0.00691 61 62 63 64 65 61 5 H 1S 0.21267 62 2S 0.15744 0.13359 63 6 H 1S -0.02618 -0.04104 0.21144 64 2S -0.04268 -0.03017 0.15551 0.15586 65 7 H 1S -0.01960 -0.04209 -0.02618 -0.04268 0.21267 66 2S -0.04209 -0.04352 -0.04104 -0.03017 0.15744 67 8 H 1S 0.01057 0.01809 -0.00014 -0.00200 -0.00813 68 2S 0.01809 0.02915 0.00303 0.01096 -0.01214 69 9 H 1S -0.00014 0.00303 -0.00400 0.00607 -0.00014 70 2S -0.00200 0.01096 0.00607 0.04267 -0.00200 71 10 H 1S -0.00813 -0.01214 -0.00014 -0.00200 0.01057 72 2S -0.01214 -0.01373 0.00303 0.01096 0.01809 66 67 68 69 70 66 2S 0.13359 67 8 H 1S -0.01214 0.21267 68 2S -0.01373 0.15744 0.13359 69 9 H 1S 0.00303 -0.02618 -0.04104 0.21144 70 2S 0.01097 -0.04268 -0.03017 0.15551 0.15586 71 10 H 1S 0.01809 -0.01960 -0.04209 -0.02618 -0.04268 72 2S 0.02915 -0.04209 -0.04352 -0.04104 -0.03017 71 72 71 10 H 1S 0.21267 72 2S 0.15744 0.13359 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05097 2 2S -0.01269 0.31550 3 2PX 0.00000 0.00000 0.36955 4 2PY 0.00000 0.00000 0.00000 0.41654 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41488 6 3S -0.03285 0.23908 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08224 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10608 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10566 10 4XX -0.00133 -0.00264 0.00000 0.00000 0.00000 11 4YY -0.00149 -0.00026 0.00000 0.00000 0.00000 12 4ZZ -0.00151 0.00040 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 -0.00007 -0.00078 -0.00009 0.00000 17 2S -0.00004 0.00180 0.01745 0.00205 0.00000 18 2PX -0.00054 0.01746 0.05676 0.00999 0.00000 19 2PY -0.00012 0.00444 0.01444 -0.00081 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00213 21 3S 0.00080 -0.01130 0.01143 -0.00060 0.00000 22 3PX -0.00197 0.02210 0.03003 0.00643 0.00000 23 3PY -0.00113 0.01114 0.01816 -0.00829 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00117 25 4XX -0.00017 0.00296 0.00143 0.00120 0.00000 26 4YY 0.00000 0.00010 0.00054 0.00000 0.00000 27 4ZZ 0.00000 -0.00021 -0.00038 -0.00004 0.00000 28 4XY -0.00009 0.00135 0.00350 0.00017 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00162 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00043 -0.00003 0.00000 33 2PX 0.00000 -0.00031 -0.00112 0.00000 0.00000 34 2PY 0.00000 0.00005 0.00005 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 36 3S 0.00020 -0.00425 -0.01063 -0.00027 0.00000 37 3PX 0.00028 -0.00397 -0.00791 0.00041 0.00000 38 3PY -0.00004 0.00085 0.00101 -0.00027 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00188 40 4XX 0.00000 0.00016 0.00081 -0.00002 0.00000 41 4YY 0.00000 0.00000 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 -0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 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 0.00000 0.00000 51 3S 0.00000 0.00011 0.00038 0.00000 0.00000 52 3PX -0.00001 0.00022 0.00068 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00174 0.02871 0.02037 0.01337 0.06405 62 2S -0.00054 0.01013 0.01287 0.00784 0.03905 63 6 H 1S -0.00175 0.02873 0.00001 0.09839 0.00000 64 2S -0.00015 0.00391 0.00022 0.05802 0.00000 65 7 H 1S -0.00174 0.02871 0.02038 0.01334 0.06407 66 2S -0.00054 0.01013 0.01288 0.00783 0.03906 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00006 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 6 7 8 9 10 6 3S 0.31922 7 3PX 0.00000 0.06269 8 3PY 0.00000 0.00000 0.08571 9 3PZ 0.00000 0.00000 0.00000 0.08332 10 4XX -0.00241 0.00000 0.00000 0.00000 0.00169 11 4YY -0.00022 0.00000 0.00000 0.00000 -0.00027 12 4ZZ 0.00148 0.00000 0.00000 0.00000 -0.00010 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 0.00156 0.00024 -0.00015 0.00000 -0.00010 17 2S -0.01845 -0.00022 0.00148 0.00000 0.00245 18 2PX 0.02034 0.01684 0.00390 0.00000 0.00286 19 2PY 0.00846 0.00559 0.00067 0.00000 0.00195 20 2PZ 0.00000 0.00000 0.00000 0.00448 0.00000 21 3S -0.08798 -0.01572 0.00091 0.00000 0.00227 22 3PX 0.02807 0.00713 0.00249 0.00000 0.00237 23 3PY 0.02100 0.00945 -0.00329 0.00000 0.00207 24 3PZ 0.00000 0.00000 0.00000 0.00499 0.00000 25 4XX 0.00513 0.00081 0.00043 0.00000 0.00000 26 4YY 0.00104 0.00097 -0.00016 0.00000 0.00010 27 4ZZ -0.00032 -0.00003 0.00002 0.00000 -0.00006 28 4XY 0.00075 0.00040 0.00030 0.00000 0.00008 29 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 31 3 N 1S 0.00019 0.00018 0.00003 0.00000 0.00000 32 2S -0.00271 -0.00255 -0.00048 0.00000 0.00002 33 2PX -0.00564 -0.00677 -0.00005 0.00000 0.00012 34 2PY 0.00095 -0.00059 -0.00089 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00052 0.00000 36 3S -0.02138 -0.01187 -0.00211 0.00000 -0.00025 37 3PX -0.01482 -0.00954 0.00014 0.00000 0.00018 38 3PY 0.00441 -0.00004 -0.00334 0.00000 0.00005 39 3PZ 0.00000 0.00000 0.00000 -0.00265 0.00000 40 4XX 0.00118 0.00194 0.00004 0.00000 0.00004 41 4YY -0.00002 -0.00069 0.00004 0.00000 0.00000 42 4ZZ 0.00003 0.00015 -0.00003 0.00000 0.00000 43 4XY -0.00015 -0.00015 0.00001 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 47 2S 0.00011 0.00022 0.00000 0.00000 0.00000 48 2PX 0.00038 0.00068 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S 0.00188 0.00254 -0.00002 0.00000 0.00001 52 3PX 0.00254 0.00335 -0.00003 0.00000 -0.00001 53 3PY -0.00002 -0.00003 0.00013 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 55 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 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 0.03656 0.01273 0.00857 0.03995 -0.00061 62 2S 0.00818 0.01170 0.00862 0.03749 -0.00082 63 6 H 1S 0.03688 0.00002 0.06268 0.00000 -0.00109 64 2S -0.01232 0.00016 0.05267 0.00000 -0.00300 65 7 H 1S 0.03656 0.01273 0.00856 0.03996 -0.00061 66 2S 0.00818 0.01171 0.00860 0.03750 -0.00082 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2S -0.00015 -0.00031 0.00000 0.00001 0.00000 69 9 H 1S 0.00000 0.00003 0.00001 0.00000 0.00000 70 2S -0.00063 -0.00013 0.00011 0.00000 0.00000 71 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 72 2S -0.00015 -0.00031 0.00000 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00013 0.00125 13 4XY 0.00000 0.00000 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00136 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 2 N 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 17 2S 0.00003 -0.00022 0.00152 0.00000 0.00000 18 2PX -0.00065 -0.00052 0.00191 0.00000 0.00000 19 2PY 0.00007 -0.00002 0.00021 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00119 0.00013 21 3S 0.00185 -0.00155 0.00165 0.00000 0.00000 22 3PX -0.00148 -0.00157 0.00032 0.00000 0.00000 23 3PY -0.00085 -0.00004 0.00070 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00148 0.00010 25 4XX -0.00008 0.00003 0.00000 0.00000 0.00000 26 4YY -0.00002 0.00000 0.00002 0.00000 0.00000 27 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.00005 -0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 36 3S 0.00002 0.00014 0.00013 0.00000 0.00000 37 3PX -0.00004 0.00007 0.00012 0.00000 0.00000 38 3PY -0.00003 0.00003 -0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00050 0.00001 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 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 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00076 0.00277 0.00066 0.00229 0.00144 62 2S -0.00132 0.00258 0.00012 0.00053 0.00028 63 6 H 1S 0.00740 -0.00079 0.00003 0.00000 0.00000 64 2S 0.00666 -0.00204 0.00001 0.00000 0.00000 65 7 H 1S -0.00076 0.00277 0.00066 0.00229 0.00144 66 2S -0.00132 0.00258 0.00012 0.00053 0.00028 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 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 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 N 1S 2.06929 17 2S -0.03084 0.44393 18 2PX 0.00000 0.00000 0.47469 19 2PY 0.00000 0.00000 0.00000 0.64282 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39231 21 3S -0.04392 0.42450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09219 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20023 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12670 25 4XX -0.00070 -0.00241 0.00000 0.00000 0.00000 26 4YY -0.00033 -0.01223 0.00000 0.00000 0.00000 27 4ZZ -0.00056 -0.00718 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 N 1S 0.00000 -0.00014 -0.00079 -0.00080 0.00000 32 2S -0.00014 0.00273 0.01455 0.01856 0.00000 33 2PX -0.00079 0.01455 0.01368 0.03738 0.00000 34 2PY -0.00080 0.01856 0.03738 0.02630 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02806 36 3S 0.00174 -0.02936 0.01362 -0.00258 0.00000 37 3PX -0.00036 0.00140 -0.00134 0.00861 0.00000 38 3PY -0.00025 0.00841 0.01724 -0.00025 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04683 40 4XX 0.00002 -0.00019 -0.00199 0.00487 0.00000 41 4YY -0.00028 0.00380 0.00562 -0.00066 0.00000 42 4ZZ 0.00000 -0.00046 -0.00064 -0.00059 0.00000 43 4XY -0.00055 0.00475 0.00209 0.00159 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00189 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00392 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00031 0.00005 0.00000 48 2PX 0.00000 -0.00043 -0.00112 0.00005 0.00000 49 2PY 0.00000 -0.00003 0.00000 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 51 3S 0.00019 -0.00271 -0.00564 0.00095 0.00000 52 3PX 0.00018 -0.00255 -0.00677 -0.00059 0.00000 53 3PY 0.00003 -0.00048 -0.00005 -0.00089 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00052 55 4XX 0.00000 0.00002 0.00012 0.00001 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 0.00001 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00011 -0.00021 0.00001 -0.00002 62 2S 0.00010 -0.00189 -0.00382 -0.00008 -0.00130 63 6 H 1S 0.00000 -0.00001 -0.00014 -0.00025 0.00000 64 2S -0.00018 0.00197 -0.00283 -0.00898 0.00000 65 7 H 1S 0.00000 -0.00011 -0.00021 0.00001 -0.00002 66 2S 0.00010 -0.00189 -0.00382 -0.00008 -0.00130 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00026 0.00041 -0.00007 -0.00030 69 9 H 1S 0.00000 -0.00002 -0.00005 0.00000 0.00000 70 2S -0.00003 -0.00007 -0.00045 0.00141 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00026 0.00042 -0.00007 -0.00030 21 22 23 24 25 21 3S 0.84992 22 3PX 0.00000 0.07485 23 3PY 0.00000 0.00000 0.24413 24 3PZ 0.00000 0.00000 0.00000 0.15302 25 4XX -0.00833 0.00000 0.00000 0.00000 0.00222 26 4YY -0.02655 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00005 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 N 1S 0.00174 -0.00036 -0.00025 0.00000 0.00002 32 2S -0.02936 0.00140 0.00841 0.00000 -0.00019 33 2PX 0.01362 -0.00134 0.01724 0.00000 -0.00199 34 2PY -0.00258 0.00861 -0.00025 0.00000 0.00487 35 2PZ 0.00000 0.00000 0.00000 0.04683 0.00000 36 3S -0.08076 0.00722 -0.03477 0.00000 -0.00373 37 3PX 0.00722 -0.00647 0.00376 0.00000 -0.00231 38 3PY -0.03477 0.00376 -0.02477 0.00000 0.00557 39 3PZ 0.00000 0.00000 0.00000 0.08108 0.00000 40 4XX -0.00373 -0.00231 0.00557 0.00000 0.00012 41 4YY 0.00719 0.00326 -0.00051 0.00000 0.00025 42 4ZZ -0.00039 -0.00052 -0.00098 0.00000 -0.00002 43 4XY 0.00255 -0.00009 0.00000 0.00000 -0.00024 44 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00259 0.00000 46 4 C 1S 0.00020 0.00028 -0.00004 0.00000 0.00000 47 2S -0.00425 -0.00397 0.00085 0.00000 0.00016 48 2PX -0.01063 -0.00791 0.00101 0.00000 0.00081 49 2PY -0.00027 0.00041 -0.00027 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00188 0.00000 51 3S -0.02138 -0.01482 0.00441 0.00000 0.00118 52 3PX -0.01187 -0.00954 -0.00004 0.00000 0.00194 53 3PY -0.00211 0.00014 -0.00334 0.00000 0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00265 0.00000 55 4XX -0.00025 0.00018 0.00005 0.00000 0.00004 56 4YY 0.00002 -0.00004 -0.00003 0.00000 0.00000 57 4ZZ 0.00014 0.00007 0.00003 0.00000 0.00000 58 4XY 0.00013 0.00012 -0.00009 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00050 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 H 1S -0.00281 -0.00240 0.00012 -0.00098 0.00008 62 2S -0.00464 -0.00862 -0.00023 -0.00517 -0.00004 63 6 H 1S 0.00149 -0.00160 -0.00551 0.00000 -0.00001 64 2S 0.02642 -0.00819 -0.03226 0.00000 -0.00068 65 7 H 1S -0.00281 -0.00240 0.00012 -0.00098 0.00008 66 2S -0.00464 -0.00862 -0.00024 -0.00517 -0.00004 67 8 H 1S 0.00011 0.00009 0.00002 -0.00021 0.00000 68 2S 0.00296 0.00188 -0.00055 -0.00196 -0.00010 69 9 H 1S -0.00071 -0.00020 0.00007 0.00000 0.00000 70 2S 0.00837 0.00317 0.00568 0.00000 -0.00052 71 10 H 1S 0.00011 0.00009 0.00002 -0.00021 0.00000 72 2S 0.00296 0.00188 -0.00055 -0.00196 -0.00010 26 27 28 29 30 26 4YY 0.00404 27 4ZZ -0.00011 0.00073 28 4XY 0.00000 0.00000 0.00262 29 4XZ 0.00000 0.00000 0.00000 0.00081 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00205 31 3 N 1S -0.00028 0.00000 -0.00055 0.00000 0.00000 32 2S 0.00380 -0.00046 0.00475 0.00000 0.00000 33 2PX 0.00562 -0.00064 0.00209 0.00000 0.00000 34 2PY -0.00066 -0.00059 0.00159 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00189 0.00392 36 3S 0.00719 -0.00039 0.00255 0.00000 0.00000 37 3PX 0.00326 -0.00052 -0.00009 0.00000 0.00000 38 3PY -0.00051 -0.00098 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00129 0.00259 40 4XX 0.00025 -0.00002 -0.00024 0.00000 0.00000 41 4YY -0.00027 -0.00003 0.00011 0.00000 0.00000 42 4ZZ -0.00003 0.00004 -0.00010 0.00000 0.00000 43 4XY 0.00011 -0.00010 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00023 45 4YZ 0.00000 0.00000 0.00000 0.00023 0.00030 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 48 2PX -0.00004 0.00000 -0.00004 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 -0.00002 0.00003 -0.00015 0.00000 0.00000 52 3PX -0.00069 0.00015 -0.00015 0.00000 0.00000 53 3PY 0.00004 -0.00003 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 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 -0.00001 0.00010 0.00000 62 2S 0.00002 0.00002 -0.00003 0.00032 -0.00001 63 6 H 1S -0.00001 0.00000 0.00008 0.00000 0.00000 64 2S -0.00061 0.00011 0.00008 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 0.00010 0.00000 66 2S 0.00002 0.00002 -0.00003 0.00032 -0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00001 -0.00001 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00002 -0.00001 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00000 0.00001 -0.00001 -0.00001 31 32 33 34 35 31 3 N 1S 2.06929 32 2S -0.03084 0.44393 33 2PX 0.00000 0.00000 0.47469 34 2PY 0.00000 0.00000 0.00000 0.64282 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39231 36 3S -0.04392 0.42450 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09219 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.20023 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12670 40 4XX -0.00070 -0.00241 0.00000 0.00000 0.00000 41 4YY -0.00033 -0.01223 0.00000 0.00000 0.00000 42 4ZZ -0.00056 -0.00718 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00004 -0.00054 -0.00012 0.00000 47 2S -0.00007 0.00180 0.01746 0.00444 0.00000 48 2PX -0.00078 0.01745 0.05676 0.01444 0.00000 49 2PY -0.00009 0.00205 0.00999 -0.00081 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00213 51 3S 0.00156 -0.01845 0.02034 0.00846 0.00000 52 3PX 0.00024 -0.00022 0.01684 0.00559 0.00000 53 3PY -0.00015 0.00148 0.00390 0.00067 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00448 55 4XX -0.00010 0.00245 0.00286 0.00195 0.00000 56 4YY 0.00000 0.00003 -0.00065 0.00007 0.00000 57 4ZZ 0.00000 -0.00022 -0.00052 -0.00002 0.00000 58 4XY -0.00008 0.00152 0.00191 0.00021 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00119 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00026 0.00042 -0.00007 -0.00030 63 6 H 1S 0.00000 -0.00002 -0.00005 0.00000 0.00000 64 2S -0.00003 -0.00007 -0.00045 0.00141 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00026 0.00041 -0.00007 -0.00030 67 8 H 1S 0.00000 -0.00011 -0.00021 0.00001 -0.00002 68 2S 0.00010 -0.00189 -0.00382 -0.00008 -0.00130 69 9 H 1S 0.00000 -0.00001 -0.00014 -0.00025 0.00000 70 2S -0.00018 0.00197 -0.00283 -0.00898 0.00000 71 10 H 1S 0.00000 -0.00011 -0.00021 0.00001 -0.00002 72 2S 0.00010 -0.00189 -0.00382 -0.00008 -0.00130 36 37 38 39 40 36 3S 0.84992 37 3PX 0.00000 0.07485 38 3PY 0.00000 0.00000 0.24413 39 3PZ 0.00000 0.00000 0.00000 0.15302 40 4XX -0.00833 0.00000 0.00000 0.00000 0.00222 41 4YY -0.02655 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00080 -0.00197 -0.00113 0.00000 -0.00017 47 2S -0.01130 0.02210 0.01114 0.00000 0.00296 48 2PX 0.01143 0.03003 0.01816 0.00000 0.00143 49 2PY -0.00060 0.00643 -0.00829 0.00000 0.00120 50 2PZ 0.00000 0.00000 0.00000 0.00117 0.00000 51 3S -0.08798 0.02807 0.02100 0.00000 0.00513 52 3PX -0.01572 0.00713 0.00945 0.00000 0.00081 53 3PY 0.00091 0.00249 -0.00329 0.00000 0.00043 54 3PZ 0.00000 0.00000 0.00000 0.00499 0.00000 55 4XX 0.00227 0.00237 0.00207 0.00000 0.00000 56 4YY 0.00185 -0.00148 -0.00085 0.00000 -0.00008 57 4ZZ -0.00155 -0.00157 -0.00004 0.00000 0.00003 58 4XY 0.00165 0.00032 0.00070 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00148 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 61 5 H 1S 0.00011 0.00009 0.00002 -0.00021 0.00000 62 2S 0.00296 0.00188 -0.00055 -0.00196 -0.00010 63 6 H 1S -0.00071 -0.00020 0.00007 0.00000 0.00000 64 2S 0.00837 0.00317 0.00568 0.00000 -0.00052 65 7 H 1S 0.00011 0.00009 0.00002 -0.00021 0.00000 66 2S 0.00296 0.00188 -0.00055 -0.00196 -0.00010 67 8 H 1S -0.00281 -0.00240 0.00012 -0.00098 0.00008 68 2S -0.00464 -0.00862 -0.00024 -0.00517 -0.00004 69 9 H 1S 0.00149 -0.00160 -0.00551 0.00000 -0.00001 70 2S 0.02642 -0.00819 -0.03226 0.00000 -0.00068 71 10 H 1S -0.00281 -0.00240 0.00012 -0.00098 0.00008 72 2S -0.00464 -0.00862 -0.00023 -0.00517 -0.00004 41 42 43 44 45 41 4YY 0.00404 42 4ZZ -0.00011 0.00073 43 4XY 0.00000 0.00000 0.00262 44 4XZ 0.00000 0.00000 0.00000 0.00081 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00205 46 4 C 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 47 2S 0.00010 -0.00021 0.00135 0.00000 0.00000 48 2PX 0.00054 -0.00038 0.00350 0.00000 0.00000 49 2PY 0.00000 -0.00004 0.00017 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00162 0.00009 51 3S 0.00104 -0.00032 0.00075 0.00000 0.00000 52 3PX 0.00097 -0.00003 0.00040 0.00000 0.00000 53 3PY -0.00016 0.00002 0.00030 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00078 0.00009 55 4XX 0.00010 -0.00006 0.00008 0.00000 0.00000 56 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 -0.00005 0.00000 0.00000 58 4XY 0.00002 0.00000 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00010 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00001 -0.00001 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00002 -0.00001 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00001 -0.00001 -0.00001 67 8 H 1S 0.00000 0.00000 -0.00001 0.00010 0.00000 68 2S 0.00002 0.00002 -0.00003 0.00032 -0.00001 69 9 H 1S -0.00001 0.00000 0.00008 0.00000 0.00000 70 2S -0.00061 0.00011 0.00008 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 -0.00001 0.00010 0.00000 72 2S 0.00002 0.00002 -0.00003 0.00032 -0.00001 46 47 48 49 50 46 4 C 1S 2.05097 47 2S -0.01269 0.31550 48 2PX 0.00000 0.00000 0.36955 49 2PY 0.00000 0.00000 0.00000 0.41654 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41488 51 3S -0.03285 0.23908 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08224 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10608 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10566 55 4XX -0.00133 -0.00264 0.00000 0.00000 0.00000 56 4YY -0.00149 -0.00026 0.00000 0.00000 0.00000 57 4ZZ -0.00151 0.00040 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 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00003 -0.00006 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 67 8 H 1S -0.00174 0.02871 0.02038 0.01334 0.06407 68 2S -0.00054 0.01013 0.01288 0.00782 0.03906 69 9 H 1S -0.00175 0.02873 0.00001 0.09839 0.00000 70 2S -0.00015 0.00391 0.00022 0.05802 0.00000 71 10 H 1S -0.00174 0.02871 0.02037 0.01337 0.06405 72 2S -0.00054 0.01013 0.01287 0.00784 0.03905 51 52 53 54 55 51 3S 0.31922 52 3PX 0.00000 0.06269 53 3PY 0.00000 0.00000 0.08571 54 3PZ 0.00000 0.00000 0.00000 0.08332 55 4XX -0.00241 0.00000 0.00000 0.00000 0.00169 56 4YY -0.00022 0.00000 0.00000 0.00000 -0.00027 57 4ZZ 0.00148 0.00000 0.00000 0.00000 -0.00010 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 -0.00001 0.00000 0.00000 0.00000 62 2S -0.00015 -0.00031 0.00000 0.00001 0.00000 63 6 H 1S 0.00000 0.00003 0.00001 0.00000 0.00000 64 2S -0.00063 -0.00013 0.00011 0.00000 0.00000 65 7 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 66 2S -0.00015 -0.00031 0.00000 0.00001 0.00000 67 8 H 1S 0.03656 0.01273 0.00856 0.03996 -0.00061 68 2S 0.00818 0.01171 0.00860 0.03750 -0.00082 69 9 H 1S 0.03688 0.00002 0.06268 0.00000 -0.00109 70 2S -0.01232 0.00016 0.05267 0.00000 -0.00300 71 10 H 1S 0.03656 0.01273 0.00857 0.03995 -0.00061 72 2S 0.00818 0.01170 0.00862 0.03749 -0.00082 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00013 0.00125 58 4XY 0.00000 0.00000 0.00127 59 4XZ 0.00000 0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00076 0.00277 0.00066 0.00229 0.00144 68 2S -0.00132 0.00258 0.00012 0.00053 0.00028 69 9 H 1S 0.00740 -0.00079 0.00003 0.00000 0.00000 70 2S 0.00666 -0.00204 0.00001 0.00000 0.00000 71 10 H 1S -0.00076 0.00277 0.00066 0.00229 0.00144 72 2S -0.00132 0.00258 0.00012 0.00053 0.00028 61 62 63 64 65 61 5 H 1S 0.21267 62 2S 0.10364 0.13359 63 6 H 1S -0.00044 -0.00590 0.21144 64 2S -0.00614 -0.01185 0.10237 0.15586 65 7 H 1S -0.00038 -0.00643 -0.00044 -0.00614 0.21267 66 2S -0.00643 -0.01774 -0.00590 -0.01185 0.10364 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00005 0.00000 0.00005 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00005 0.00000 0.00019 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 0.00000 0.00005 0.00000 66 67 68 69 70 66 2S 0.13359 67 8 H 1S 0.00000 0.21267 68 2S -0.00001 0.10364 0.13359 69 9 H 1S 0.00000 -0.00044 -0.00590 0.21144 70 2S 0.00005 -0.00614 -0.01185 0.10237 0.15586 71 10 H 1S 0.00000 -0.00038 -0.00643 -0.00044 -0.00614 72 2S 0.00005 -0.00643 -0.01774 -0.00590 -0.01185 71 72 71 10 H 1S 0.21267 72 2S 0.10364 0.13359 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.69219 3 2PX 0.65378 4 2PY 0.73121 5 2PZ 0.72982 6 3S 0.58391 7 3PX 0.19551 8 3PY 0.34168 9 3PZ 0.35105 10 4XX 0.00216 11 4YY 0.00815 12 4ZZ 0.00556 13 4XY 0.00926 14 4XZ 0.01012 15 4YZ 0.00438 16 2 N 1S 1.99244 17 2S 0.83978 18 2PX 0.77022 19 2PY 0.96181 20 2PZ 0.60382 21 3S 0.95015 22 3PX 0.21411 23 3PY 0.43595 24 3PZ 0.39857 25 4XX 0.00756 26 4YY -0.01555 27 4ZZ -0.01595 28 4XY 0.01902 29 4XZ 0.00737 30 4YZ 0.00932 31 3 N 1S 1.99244 32 2S 0.83978 33 2PX 0.77022 34 2PY 0.96181 35 2PZ 0.60382 36 3S 0.95015 37 3PX 0.21411 38 3PY 0.43595 39 3PZ 0.39857 40 4XX 0.00756 41 4YY -0.01555 42 4ZZ -0.01595 43 4XY 0.01902 44 4XZ 0.00737 45 4YZ 0.00932 46 4 C 1S 1.99180 47 2S 0.69219 48 2PX 0.65378 49 2PY 0.73121 50 2PZ 0.72982 51 3S 0.58391 52 3PX 0.19551 53 3PY 0.34168 54 3PZ 0.35105 55 4XX 0.00216 56 4YY 0.00815 57 4ZZ 0.00556 58 4XY 0.00926 59 4XZ 0.01012 60 4YZ 0.00438 61 5 H 1S 0.52503 62 2S 0.30879 63 6 H 1S 0.52479 64 2S 0.31835 65 7 H 1S 0.52503 66 2S 0.30879 67 8 H 1S 0.52503 68 2S 0.30879 69 9 H 1S 0.52479 70 2S 0.31835 71 10 H 1S 0.52503 72 2S 0.30879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084459 0.254101 -0.104111 0.012986 0.365078 0.334629 2 N 0.254101 6.769145 0.332155 -0.104111 -0.031607 -0.031117 3 N -0.104111 0.332155 6.769144 0.254101 0.002503 0.016669 4 C 0.012986 -0.104111 0.254101 5.084459 -0.000468 -0.000710 5 H 0.365078 -0.031607 0.002503 -0.000468 0.553546 -0.024333 6 H 0.334629 -0.031117 0.016669 -0.000710 -0.024333 0.572037 7 H 0.365078 -0.031607 0.002503 -0.000468 -0.030987 -0.024333 8 H -0.000468 0.002503 -0.031607 0.365078 0.000056 0.000052 9 H -0.000710 0.016669 -0.031117 0.334629 0.000052 0.000191 10 H -0.000468 0.002503 -0.031607 0.365078 -0.000011 0.000052 7 8 9 10 1 C 0.365078 -0.000468 -0.000710 -0.000468 2 N -0.031607 0.002503 0.016669 0.002503 3 N 0.002503 -0.031607 -0.031117 -0.031607 4 C -0.000468 0.365078 0.334629 0.365078 5 H -0.030987 0.000056 0.000052 -0.000011 6 H -0.024333 0.000052 0.000191 0.000052 7 H 0.553546 -0.000011 0.000052 0.000056 8 H -0.000011 0.553546 -0.024333 -0.030987 9 H 0.000052 -0.024333 0.572037 -0.024333 10 H 0.000056 -0.030987 -0.024333 0.553546 Mulliken atomic charges: 1 1 C -0.310573 2 N -0.178633 3 N -0.178632 4 C -0.310573 5 H 0.166172 6 H 0.156863 7 H 0.166171 8 H 0.166172 9 H 0.156863 10 H 0.166171 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178633 2 N -0.178633 3 N -0.178632 4 C 0.178633 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.172789 2 N -0.131327 3 N -0.131327 4 C 0.172789 5 H -0.007611 6 H -0.026239 7 H -0.007612 8 H -0.007611 9 H -0.026239 10 H -0.007612 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131327 2 N -0.131327 3 N -0.131327 4 C 0.131327 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8396 YY= -27.6267 ZZ= -24.3134 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0869 YY= -3.7001 ZZ= -0.3868 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4501 YYYY= -55.9352 ZZZZ= -35.6498 XXXY= -5.1625 XXXZ= -0.0128 YYYX= 2.5600 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1303 XXZZ= -60.1421 YYZZ= -15.2858 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4725 N-N= 1.196761892260D+02 E-N=-6.791733424300D+02 KE= 1.875022104512D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.37601 21.96063 2 (A)--O -14.37549 21.96618 3 (A)--O -10.20353 15.88110 4 (A)--O -10.20353 15.88137 5 (A)--O -1.02442 2.12330 6 (A)--O -0.78861 1.63774 7 (A)--O -0.68990 1.51413 8 (A)--O -0.56017 1.69916 9 (A)--O -0.46740 1.45014 10 (A)--O -0.46404 1.19447 11 (A)--O -0.45918 1.11728 12 (A)--O -0.41993 0.99641 13 (A)--O -0.38647 1.31528 14 (A)--O -0.34853 1.59699 15 (A)--O -0.32279 1.48667 16 (A)--O -0.22146 1.93025 17 (A)--V -0.02795 2.01162 18 (A)--V 0.12223 1.02443 19 (A)--V 0.12279 0.96883 20 (A)--V 0.15618 1.03213 21 (A)--V 0.16060 0.89119 22 (A)--V 0.17435 0.97385 23 (A)--V 0.18126 1.02323 24 (A)--V 0.18527 1.87149 25 (A)--V 0.20531 1.62481 26 (A)--V 0.39082 2.21541 27 (A)--V 0.52364 2.42226 28 (A)--V 0.53742 1.61201 29 (A)--V 0.54443 1.82522 30 (A)--V 0.55465 1.89027 31 (A)--V 0.60841 2.88376 32 (A)--V 0.62373 2.12504 33 (A)--V 0.74428 2.10749 34 (A)--V 0.74625 2.75349 35 (A)--V 0.77439 2.73772 36 (A)--V 0.80121 2.52633 37 (A)--V 0.80171 2.37767 38 (A)--V 0.85191 2.56721 39 (A)--V 0.85595 2.43225 40 (A)--V 0.87823 2.29732 41 (A)--V 0.89729 2.65684 42 (A)--V 0.90532 2.57981 43 (A)--V 0.93543 2.68214 44 (A)--V 0.95701 2.63382 45 (A)--V 1.00442 2.13534 46 (A)--V 1.23093 2.21993 47 (A)--V 1.28661 2.20776 48 (A)--V 1.37807 2.66231 49 (A)--V 1.39775 2.65559 50 (A)--V 1.42159 2.55469 51 (A)--V 1.56679 2.68815 52 (A)--V 1.63445 2.84164 53 (A)--V 1.78445 2.96841 54 (A)--V 1.94551 3.51925 55 (A)--V 1.96088 3.38788 56 (A)--V 2.02501 3.22146 57 (A)--V 2.09919 3.61897 58 (A)--V 2.12488 3.50885 59 (A)--V 2.16704 3.48852 60 (A)--V 2.25873 3.60062 61 (A)--V 2.27607 3.71714 62 (A)--V 2.32348 3.82345 63 (A)--V 2.38083 3.66181 64 (A)--V 2.50985 4.09917 65 (A)--V 2.52893 3.78876 66 (A)--V 2.64386 4.51528 67 (A)--V 2.89117 4.90713 68 (A)--V 2.91144 4.44115 69 (A)--V 3.66080 9.70925 70 (A)--V 3.82908 9.90134 71 (A)--V 4.22571 10.16854 72 (A)--V 4.27337 10.10156 Total kinetic energy from orbitals= 1.875022104512D+02 Exact polarizability: 54.167 -2.757 30.967 0.001 0.001 27.020 Approx polarizability: 67.707 -9.607 47.299 0.000 0.002 36.813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005604 -0.000008518 0.000000293 2 7 0.000006839 0.000012769 -0.000000233 3 7 -0.000006798 -0.000012716 -0.000000250 4 6 0.000005512 0.000008470 0.000000182 5 1 0.000001597 0.000001899 -0.000000354 6 1 -0.000001462 0.000001496 0.000000001 7 1 0.000001487 0.000001906 0.000000349 8 1 -0.000001618 -0.000001898 -0.000000332 9 1 0.000001494 -0.000001512 -0.000000037 10 1 -0.000001447 -0.000001897 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012769 RMS 0.000004681 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000009( 11) 0.000000( 21) 2 N 0.000007( 2) 0.000013( 12) 0.000000( 22) 3 N -0.000007( 3) -0.000013( 13) 0.000000( 23) 4 C 0.000006( 4) 0.000008( 14) 0.000000( 24) 5 H 0.000002( 5) 0.000002( 15) 0.000000( 25) 6 H -0.000001( 6) 0.000001( 16) 0.000000( 26) 7 H 0.000001( 7) 0.000002( 17) 0.000000( 27) 8 H -0.000002( 8) -0.000002( 18) 0.000000( 28) 9 H 0.000001( 9) -0.000002( 19) 0.000000( 29) 10 H -0.000001( 10) -0.000002( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000012769 RMS 0.000004681 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275494559 A.U. after 9 cycles Convg = 0.3955D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37606 -14.37546 -10.20771 -10.19937 -1.02444 Alpha occ. eigenvalues -- -0.78871 -0.68989 -0.56020 -0.46759 -0.46396 Alpha occ. eigenvalues -- -0.45952 -0.41971 -0.38650 -0.34835 -0.32272 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.11670 0.12814 0.15538 0.15838 Alpha virt. eigenvalues -- 0.17656 0.18122 0.18556 0.20599 0.39081 Alpha virt. eigenvalues -- 0.52338 0.53669 0.54439 0.55534 0.60843 Alpha virt. eigenvalues -- 0.62396 0.74408 0.74634 0.77427 0.80126 Alpha virt. eigenvalues -- 0.80174 0.85190 0.85559 0.87752 0.89796 Alpha virt. eigenvalues -- 0.90576 0.93480 0.95762 1.00456 1.23085 Alpha virt. eigenvalues -- 1.28666 1.37809 1.39762 1.42168 1.56679 Alpha virt. eigenvalues -- 1.63445 1.78443 1.94541 1.96094 2.02496 Alpha virt. eigenvalues -- 2.09914 2.12488 2.16701 2.25872 2.27610 Alpha virt. eigenvalues -- 2.32350 2.38089 2.50985 2.52893 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91145 3.66079 3.82908 4.22536 Alpha virt. eigenvalues -- 4.27371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089430 0.252740 -0.105826 0.012983 0.363899 0.331834 2 N 0.252740 6.769903 0.332127 -0.102441 -0.031887 -0.030506 3 N -0.105826 0.332127 6.768679 0.255145 0.002603 0.017339 4 C 0.012983 -0.102441 0.255145 5.080275 -0.000459 -0.000721 5 H 0.363899 -0.031887 0.002603 -0.000459 0.562396 -0.024582 6 H 0.331834 -0.030506 0.017339 -0.000721 -0.024582 0.576663 7 H 0.363898 -0.031887 0.002603 -0.000459 -0.032149 -0.024582 8 H -0.000478 0.002406 -0.031316 0.366122 0.000056 0.000051 9 H -0.000699 0.016027 -0.031704 0.337271 0.000052 0.000191 10 H -0.000478 0.002407 -0.031316 0.366121 -0.000011 0.000051 7 8 9 10 1 C 0.363898 -0.000478 -0.000699 -0.000478 2 N -0.031887 0.002406 0.016027 0.002407 3 N 0.002603 -0.031316 -0.031704 -0.031316 4 C -0.000459 0.366122 0.337271 0.366121 5 H -0.032149 0.000056 0.000052 -0.000011 6 H -0.024582 0.000051 0.000191 0.000051 7 H 0.562398 -0.000011 0.000052 0.000056 8 H -0.000011 0.544850 -0.024075 -0.029850 9 H 0.000052 -0.024075 0.567507 -0.024075 10 H 0.000056 -0.029850 -0.024075 0.544852 Mulliken atomic charges: 1 1 C -0.307304 2 N -0.178889 3 N -0.178333 4 C -0.313838 5 H 0.160082 6 H 0.154261 7 H 0.160080 8 H 0.172244 9 H 0.159453 10 H 0.172243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.167119 2 N -0.178889 3 N -0.178333 4 C 0.190103 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.179378 2 N -0.137732 3 N -0.124760 4 C 0.165920 5 H -0.014969 6 H -0.029471 7 H -0.014970 8 H -0.000204 9 H -0.022989 10 H -0.000205 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119969 2 N -0.137732 3 N -0.124760 4 C 0.142523 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2602 Y= 0.0132 Z= 0.0000 Tot= 0.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8408 YY= -27.6270 ZZ= -24.3138 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0864 YY= -3.6998 ZZ= -0.3866 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8780 YYY= -0.0365 ZZZ= 0.0000 XYY= -0.2148 XXY= 0.0358 XXZ= 0.0000 XZZ= -0.2848 YZZ= 0.0435 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4687 YYYY= -55.9368 ZZZZ= -35.6514 XXXY= -5.1630 XXXZ= -0.0128 YYYX= 2.5592 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1331 XXZZ= -60.1451 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4721 N-N= 1.196761892260D+02 E-N=-6.791732464792D+02 KE= 1.875022332070D+02 Exact polarizability: 54.181 -2.754 30.969 0.001 0.001 27.020 Approx polarizability: 67.731 -9.604 47.301 0.000 0.002 36.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074449 0.000010026 -0.000000258 2 7 -0.000042377 -0.000290549 0.000000133 3 7 -0.000042982 -0.000289003 0.000000161 4 6 -0.000079094 0.000011620 -0.000000164 5 1 0.000054996 0.000038914 0.000180366 6 1 0.000027784 0.000200920 0.000000053 7 1 0.000055137 0.000039017 -0.000180352 8 1 0.000039374 0.000044929 -0.000169598 9 1 0.000022430 0.000189316 0.000000092 10 1 0.000039182 0.000044809 0.000169567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290549 RMS 0.000115454 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275494559 A.U. after 9 cycles Convg = 0.3955D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37606 -14.37546 -10.20771 -10.19937 -1.02444 Alpha occ. eigenvalues -- -0.78871 -0.68989 -0.56020 -0.46759 -0.46396 Alpha occ. eigenvalues -- -0.45952 -0.41971 -0.38650 -0.34835 -0.32272 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.11670 0.12814 0.15538 0.15838 Alpha virt. eigenvalues -- 0.17656 0.18122 0.18556 0.20599 0.39081 Alpha virt. eigenvalues -- 0.52338 0.53669 0.54439 0.55534 0.60843 Alpha virt. eigenvalues -- 0.62396 0.74408 0.74634 0.77427 0.80126 Alpha virt. eigenvalues -- 0.80174 0.85190 0.85559 0.87752 0.89796 Alpha virt. eigenvalues -- 0.90576 0.93480 0.95762 1.00456 1.23085 Alpha virt. eigenvalues -- 1.28666 1.37809 1.39762 1.42168 1.56679 Alpha virt. eigenvalues -- 1.63445 1.78443 1.94541 1.96094 2.02496 Alpha virt. eigenvalues -- 2.09914 2.12488 2.16701 2.25872 2.27610 Alpha virt. eigenvalues -- 2.32350 2.38089 2.50985 2.52893 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91145 3.66079 3.82908 4.22536 Alpha virt. eigenvalues -- 4.27371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080275 0.255145 -0.102441 0.012983 0.366121 0.337271 2 N 0.255145 6.768679 0.332127 -0.105826 -0.031316 -0.031704 3 N -0.102441 0.332127 6.769903 0.252740 0.002407 0.016027 4 C 0.012983 -0.105826 0.252740 5.089430 -0.000478 -0.000699 5 H 0.366121 -0.031316 0.002407 -0.000478 0.544852 -0.024075 6 H 0.337271 -0.031704 0.016027 -0.000699 -0.024075 0.567507 7 H 0.366121 -0.031316 0.002407 -0.000478 -0.029850 -0.024075 8 H -0.000459 0.002603 -0.031887 0.363898 0.000056 0.000052 9 H -0.000721 0.017339 -0.030506 0.331834 0.000051 0.000191 10 H -0.000459 0.002603 -0.031887 0.363899 -0.000011 0.000052 7 8 9 10 1 C 0.366121 -0.000459 -0.000721 -0.000459 2 N -0.031316 0.002603 0.017339 0.002603 3 N 0.002407 -0.031887 -0.030506 -0.031887 4 C -0.000478 0.363898 0.331834 0.363899 5 H -0.029850 0.000056 0.000051 -0.000011 6 H -0.024075 0.000052 0.000191 0.000052 7 H 0.544851 -0.000011 0.000051 0.000056 8 H -0.000011 0.562398 -0.024582 -0.032149 9 H 0.000051 -0.024582 0.576663 -0.024582 10 H 0.000056 -0.032149 -0.024582 0.562396 Mulliken atomic charges: 1 1 C -0.313838 2 N -0.178332 3 N -0.178889 4 C -0.307304 5 H 0.172243 6 H 0.159453 7 H 0.172244 8 H 0.160081 9 H 0.154261 10 H 0.160081 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190103 2 N -0.178332 3 N -0.178889 4 C 0.167119 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.165920 2 N -0.124760 3 N -0.137732 4 C 0.179378 5 H -0.000205 6 H -0.022989 7 H -0.000204 8 H -0.014970 9 H -0.029471 10 H -0.014969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.142523 2 N -0.124760 3 N -0.137732 4 C 0.119969 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2602 Y= -0.0132 Z= 0.0000 Tot= 0.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8408 YY= -27.6270 ZZ= -24.3138 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0864 YY= -3.6998 ZZ= -0.3866 XY= 0.2222 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8780 YYY= 0.0365 ZZZ= 0.0000 XYY= 0.2148 XXY= -0.0358 XXZ= 0.0001 XZZ= 0.2848 YZZ= -0.0435 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4687 YYYY= -55.9368 ZZZZ= -35.6514 XXXY= -5.1630 XXXZ= -0.0128 YYYX= 2.5592 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1331 XXZZ= -60.1451 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4721 N-N= 1.196761892260D+02 E-N=-6.791732464828D+02 KE= 1.875022332063D+02 Exact polarizability: 54.181 -2.754 30.969 0.001 0.001 27.020 Approx polarizability: 67.731 -9.604 47.301 0.000 0.002 36.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079155 -0.000011646 -0.000000323 2 7 0.000042964 0.000289033 0.000000331 3 7 0.000042359 0.000290579 0.000000343 4 6 0.000074510 -0.000010051 -0.000000204 5 1 -0.000039324 -0.000044858 -0.000169601 6 1 -0.000022448 -0.000189335 -0.000000053 7 1 -0.000039258 -0.000044867 0.000169592 8 1 -0.000055017 -0.000038962 0.000180341 9 1 -0.000027802 -0.000200939 -0.000000019 10 1 -0.000055141 -0.000038955 -0.000180405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290579 RMS 0.000115468 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275453131 A.U. after 8 cycles Convg = 0.6085D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37602 -14.37551 -10.20390 -10.20318 -1.02443 Alpha occ. eigenvalues -- -0.78862 -0.68991 -0.56018 -0.46742 -0.46404 Alpha occ. eigenvalues -- -0.45919 -0.41994 -0.38648 -0.34853 -0.32280 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.12216 0.12274 0.15602 0.16055 Alpha virt. eigenvalues -- 0.17439 0.18129 0.18549 0.20532 0.39082 Alpha virt. eigenvalues -- 0.52363 0.53736 0.54443 0.55469 0.60840 Alpha virt. eigenvalues -- 0.62372 0.74376 0.74674 0.77437 0.80122 Alpha virt. eigenvalues -- 0.80172 0.85190 0.85594 0.87822 0.89728 Alpha virt. eigenvalues -- 0.90532 0.93529 0.95719 1.00442 1.23093 Alpha virt. eigenvalues -- 1.28660 1.37807 1.39774 1.42158 1.56678 Alpha virt. eigenvalues -- 1.63444 1.78445 1.94550 1.96087 2.02501 Alpha virt. eigenvalues -- 2.09918 2.12487 2.16703 2.25872 2.27607 Alpha virt. eigenvalues -- 2.32348 2.38082 2.50984 2.52892 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91144 3.66079 3.82908 4.22570 Alpha virt. eigenvalues -- 4.27337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086320 0.254234 -0.103847 0.012987 0.365722 0.330723 2 N 0.254234 6.762565 0.332072 -0.104355 -0.031283 -0.031095 3 N -0.103847 0.332072 6.775903 0.253909 0.002460 0.016725 4 C 0.012987 -0.104355 0.253909 5.082891 -0.000461 -0.000729 5 H 0.365722 -0.031283 0.002460 -0.000461 0.549080 -0.024866 6 H 0.330723 -0.031095 0.016725 -0.000729 -0.024866 0.586170 7 H 0.365721 -0.031283 0.002460 -0.000461 -0.030231 -0.024867 8 H -0.000476 0.002546 -0.031934 0.364420 0.000056 0.000054 9 H -0.000692 0.016599 -0.031113 0.338260 0.000050 0.000191 10 H -0.000476 0.002547 -0.031934 0.364419 -0.000011 0.000054 7 8 9 10 1 C 0.365721 -0.000476 -0.000692 -0.000476 2 N -0.031283 0.002546 0.016599 0.002547 3 N 0.002460 -0.031934 -0.031113 -0.031934 4 C -0.000461 0.364420 0.338260 0.364419 5 H -0.030231 0.000056 0.000050 -0.000011 6 H -0.024867 0.000054 0.000191 0.000054 7 H 0.549085 -0.000011 0.000050 0.000056 8 H -0.000011 0.558026 -0.023800 -0.031750 9 H 0.000050 -0.023800 0.558249 -0.023801 10 H 0.000056 -0.031750 -0.023801 0.558032 Mulliken atomic charges: 1 1 C -0.310216 2 N -0.172547 3 N -0.184701 4 C -0.310882 5 H 0.169484 6 H 0.147640 7 H 0.169480 8 H 0.162869 9 H 0.166008 10 H 0.162865 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176388 2 N -0.172547 3 N -0.184701 4 C 0.180861 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.172279 2 N -0.125790 3 N -0.136838 4 C 0.173207 5 H -0.004560 6 H -0.033500 7 H -0.004563 8 H -0.010606 9 H -0.019020 10 H -0.010609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129655 2 N -0.125790 3 N -0.136838 4 C 0.132972 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0132 Y= -0.1487 Z= 0.0000 Tot= 0.1493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8400 YY= -27.6275 ZZ= -24.3135 XY= 0.2216 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0870 YY= -3.7005 ZZ= -0.3865 XY= 0.2216 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1608 YYY= -0.3488 ZZZ= 0.0000 XYY= -0.1245 XXY= -0.4583 XXZ= 0.0000 XZZ= 0.0859 YZZ= -0.0789 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4535 YYYY= -55.9396 ZZZZ= -35.6501 XXXY= -5.1658 XXXZ= -0.0128 YYYX= 2.5568 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1338 XXZZ= -60.1426 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4728 N-N= 1.196761892260D+02 E-N=-6.791731770113D+02 KE= 1.875021864290D+02 Exact polarizability: 54.168 -2.755 30.968 0.001 0.001 27.019 Approx polarizability: 67.709 -9.604 47.302 0.000 0.002 36.813 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033991 -0.000498628 -0.000000316 2 7 0.000159931 0.000426570 0.000000263 3 7 0.000178408 0.000416695 0.000000271 4 6 -0.000047215 -0.000470756 -0.000000195 5 1 -0.000032930 -0.000087617 -0.000103401 6 1 -0.000064027 0.000251490 0.000000075 7 1 -0.000032813 -0.000087679 0.000103327 8 1 -0.000029630 -0.000085471 0.000106774 9 1 -0.000067922 0.000220803 0.000000112 10 1 -0.000029811 -0.000085408 -0.000106909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498628 RMS 0.000190213 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275453132 A.U. after 8 cycles Convg = 0.6085D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37602 -14.37551 -10.20390 -10.20318 -1.02443 Alpha occ. eigenvalues -- -0.78862 -0.68991 -0.56018 -0.46742 -0.46404 Alpha occ. eigenvalues -- -0.45919 -0.41994 -0.38648 -0.34853 -0.32280 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.12216 0.12274 0.15602 0.16055 Alpha virt. eigenvalues -- 0.17439 0.18129 0.18549 0.20532 0.39082 Alpha virt. eigenvalues -- 0.52363 0.53736 0.54443 0.55469 0.60840 Alpha virt. eigenvalues -- 0.62372 0.74376 0.74674 0.77437 0.80122 Alpha virt. eigenvalues -- 0.80172 0.85190 0.85594 0.87822 0.89728 Alpha virt. eigenvalues -- 0.90532 0.93529 0.95719 1.00442 1.23093 Alpha virt. eigenvalues -- 1.28660 1.37807 1.39774 1.42158 1.56678 Alpha virt. eigenvalues -- 1.63444 1.78445 1.94550 1.96087 2.02501 Alpha virt. eigenvalues -- 2.09918 2.12487 2.16703 2.25872 2.27607 Alpha virt. eigenvalues -- 2.32348 2.38082 2.50984 2.52892 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91144 3.66079 3.82908 4.22570 Alpha virt. eigenvalues -- 4.27337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082891 0.253909 -0.104355 0.012987 0.364419 0.338260 2 N 0.253909 6.775903 0.332072 -0.103847 -0.031934 -0.031113 3 N -0.104355 0.332072 6.762565 0.254234 0.002546 0.016599 4 C 0.012987 -0.103847 0.254234 5.086320 -0.000476 -0.000692 5 H 0.364419 -0.031934 0.002546 -0.000476 0.558031 -0.023801 6 H 0.338260 -0.031113 0.016599 -0.000692 -0.023801 0.558249 7 H 0.364420 -0.031934 0.002546 -0.000476 -0.031750 -0.023800 8 H -0.000461 0.002460 -0.031283 0.365721 0.000056 0.000050 9 H -0.000729 0.016725 -0.031095 0.330723 0.000054 0.000191 10 H -0.000461 0.002460 -0.031283 0.365722 -0.000011 0.000050 7 8 9 10 1 C 0.364420 -0.000461 -0.000729 -0.000461 2 N -0.031934 0.002460 0.016725 0.002460 3 N 0.002546 -0.031283 -0.031095 -0.031283 4 C -0.000476 0.365721 0.330723 0.365722 5 H -0.031750 0.000056 0.000054 -0.000011 6 H -0.023800 0.000050 0.000191 0.000050 7 H 0.558027 -0.000011 0.000054 0.000056 8 H -0.000011 0.549085 -0.024867 -0.030231 9 H 0.000054 -0.024867 0.586170 -0.024866 10 H 0.000056 -0.030231 -0.024866 0.549080 Mulliken atomic charges: 1 1 C -0.310882 2 N -0.184701 3 N -0.172547 4 C -0.310216 5 H 0.162866 6 H 0.166008 7 H 0.162869 8 H 0.169480 9 H 0.147640 10 H 0.169483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180861 2 N -0.184701 3 N -0.172547 4 C 0.176388 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.173207 2 N -0.136838 3 N -0.125790 4 C 0.172279 5 H -0.010609 6 H -0.019020 7 H -0.010607 8 H -0.004563 9 H -0.033500 10 H -0.004560 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132972 2 N -0.136838 3 N -0.125790 4 C 0.129655 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0132 Y= 0.1487 Z= 0.0000 Tot= 0.1493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8400 YY= -27.6275 ZZ= -24.3135 XY= 0.2216 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0870 YY= -3.7005 ZZ= -0.3865 XY= 0.2216 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1608 YYY= 0.3488 ZZZ= 0.0000 XYY= 0.1245 XXY= 0.4583 XXZ= 0.0000 XZZ= -0.0859 YZZ= 0.0789 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4535 YYYY= -55.9396 ZZZZ= -35.6501 XXXY= -5.1658 XXXZ= -0.0128 YYYX= 2.5568 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1338 XXZZ= -60.1426 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4728 N-N= 1.196761892260D+02 E-N=-6.791731770143D+02 KE= 1.875021864289D+02 Exact polarizability: 54.168 -2.755 30.968 0.001 0.001 27.019 Approx polarizability: 67.709 -9.604 47.302 0.000 0.002 36.813 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047277 0.000470731 -0.000000278 2 7 -0.000178426 -0.000416664 0.000000207 3 7 -0.000159949 -0.000426540 0.000000227 4 6 0.000034052 0.000498602 -0.000000160 5 1 0.000029666 0.000085367 0.000106871 6 1 0.000067904 -0.000220822 -0.000000073 7 1 0.000029750 0.000085526 -0.000106784 8 1 0.000032929 0.000087741 -0.000103335 9 1 0.000064009 -0.000251509 -0.000000041 10 1 0.000032788 0.000087569 0.000103366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498602 RMS 0.000190207 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275446076 A.U. after 8 cycles Convg = 0.4918D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37601 -14.37550 -10.20354 -10.20354 -1.02443 Alpha occ. eigenvalues -- -0.78862 -0.68991 -0.56018 -0.46741 -0.46405 Alpha occ. eigenvalues -- -0.45919 -0.41993 -0.38648 -0.34853 -0.32279 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.12211 0.12268 0.15580 0.16108 Alpha virt. eigenvalues -- 0.17435 0.18133 0.18526 0.20535 0.39082 Alpha virt. eigenvalues -- 0.52363 0.53742 0.54441 0.55465 0.60841 Alpha virt. eigenvalues -- 0.62373 0.74427 0.74623 0.77439 0.80120 Alpha virt. eigenvalues -- 0.80170 0.85190 0.85593 0.87826 0.89706 Alpha virt. eigenvalues -- 0.90555 0.93543 0.95701 1.00443 1.23093 Alpha virt. eigenvalues -- 1.28661 1.37807 1.39774 1.42159 1.56678 Alpha virt. eigenvalues -- 1.63444 1.78445 1.94551 1.96087 2.02501 Alpha virt. eigenvalues -- 2.09918 2.12487 2.16704 2.25872 2.27607 Alpha virt. eigenvalues -- 2.32348 2.38082 2.50984 2.52892 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91144 3.66080 3.82908 4.22570 Alpha virt. eigenvalues -- 4.27337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084572 0.254100 -0.104110 0.012986 0.363072 0.334635 2 N 0.254100 6.769151 0.332144 -0.104110 -0.031935 -0.031118 3 N -0.104110 0.332144 6.769154 0.254100 0.002516 0.016669 4 C 0.012986 -0.104110 0.254100 5.084570 -0.000480 -0.000711 5 H 0.363072 -0.031935 0.002516 -0.000480 0.564091 -0.025017 6 H 0.334635 -0.031118 0.016669 -0.000711 -0.025017 0.572033 7 H 0.366943 -0.031279 0.002489 -0.000458 -0.030982 -0.023655 8 H -0.000480 0.002516 -0.031935 0.363072 0.000057 0.000053 9 H -0.000711 0.016669 -0.031118 0.334637 0.000053 0.000191 10 H -0.000458 0.002489 -0.031279 0.366942 -0.000011 0.000051 7 8 9 10 1 C 0.366943 -0.000480 -0.000711 -0.000458 2 N -0.031279 0.002516 0.016669 0.002489 3 N 0.002489 -0.031935 -0.031118 -0.031279 4 C -0.000458 0.363072 0.334637 0.366942 5 H -0.030982 0.000057 0.000053 -0.000011 6 H -0.023655 0.000053 0.000191 0.000051 7 H 0.543177 -0.000011 0.000051 0.000054 8 H -0.000011 0.564091 -0.025017 -0.030983 9 H 0.000051 -0.025017 0.572026 -0.023655 10 H 0.000054 -0.030983 -0.023655 0.543178 Mulliken atomic charges: 1 1 C -0.310549 2 N -0.178627 3 N -0.178630 4 C -0.310549 5 H 0.158636 6 H 0.156869 7 H 0.173672 8 H 0.158635 9 H 0.156873 10 H 0.173671 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178627 2 N -0.178627 3 N -0.178630 4 C 0.178630 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.172740 2 N -0.131309 3 N -0.131311 4 C 0.172739 5 H -0.013966 6 H -0.026216 7 H -0.001250 8 H -0.013966 9 H -0.026212 10 H -0.001250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131309 2 N -0.131309 3 N -0.131311 4 C 0.131311 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1298 Tot= 0.1298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8404 YY= -27.6267 ZZ= -24.3139 XY= 0.2226 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0866 YY= -3.6997 ZZ= -0.3869 XY= 0.2226 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2459 XYY= -0.0001 XXY= 0.0000 XXZ= -0.5830 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0743 XYZ= 0.0686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4611 YYYY= -55.9352 ZZZZ= -35.6521 XXXY= -5.1598 XXXZ= -0.0128 YYYX= 2.5608 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1311 XXZZ= -60.1458 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4718 N-N= 1.196761892260D+02 E-N=-6.791732083687D+02 KE= 1.875021881493D+02 Exact polarizability: 54.168 -2.757 30.967 0.001 0.001 27.019 Approx polarizability: 67.708 -9.607 47.299 0.000 0.002 36.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002877 -0.000001255 -0.000417846 2 7 -0.000011291 0.000007549 0.000365579 3 7 0.000011291 -0.000007535 0.000365601 4 6 -0.000002785 0.000001200 -0.000417738 5 1 0.000073777 -0.000143524 0.000091707 6 1 0.000001368 0.000002415 -0.000112591 7 1 -0.000073134 0.000141766 0.000073095 8 1 -0.000073779 0.000143464 0.000091773 9 1 -0.000001397 -0.000002245 -0.000112557 10 1 0.000073073 -0.000141836 0.000072977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417846 RMS 0.000160482 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6761892260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.6761892260 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192149. SCF Done: E(RB+HF-LYP) = -189.275446088 A.U. after 8 cycles Convg = 0.5270D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 37.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37601 -14.37550 -10.20354 -10.20354 -1.02443 Alpha occ. eigenvalues -- -0.78862 -0.68991 -0.56018 -0.46741 -0.46405 Alpha occ. eigenvalues -- -0.45919 -0.41993 -0.38648 -0.34853 -0.32279 Alpha occ. eigenvalues -- -0.22147 Alpha virt. eigenvalues -- -0.02796 0.12211 0.12268 0.15580 0.16108 Alpha virt. eigenvalues -- 0.17435 0.18133 0.18526 0.20535 0.39082 Alpha virt. eigenvalues -- 0.52363 0.53742 0.54441 0.55465 0.60841 Alpha virt. eigenvalues -- 0.62373 0.74427 0.74623 0.77439 0.80120 Alpha virt. eigenvalues -- 0.80170 0.85190 0.85593 0.87826 0.89706 Alpha virt. eigenvalues -- 0.90555 0.93543 0.95701 1.00443 1.23093 Alpha virt. eigenvalues -- 1.28661 1.37807 1.39774 1.42159 1.56678 Alpha virt. eigenvalues -- 1.63444 1.78445 1.94551 1.96087 2.02501 Alpha virt. eigenvalues -- 2.09918 2.12487 2.16704 2.25872 2.27607 Alpha virt. eigenvalues -- 2.32348 2.38082 2.50984 2.52892 2.64386 Alpha virt. eigenvalues -- 2.89116 2.91144 3.66080 3.82908 4.22570 Alpha virt. eigenvalues -- 4.27337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084570 0.254100 -0.104110 0.012986 0.366942 0.334637 2 N 0.254100 6.769154 0.332144 -0.104110 -0.031279 -0.031118 3 N -0.104110 0.332144 6.769151 0.254100 0.002489 0.016669 4 C 0.012986 -0.104110 0.254100 5.084572 -0.000458 -0.000711 5 H 0.366942 -0.031279 0.002489 -0.000458 0.543177 -0.023655 6 H 0.334637 -0.031118 0.016669 -0.000711 -0.023655 0.572026 7 H 0.363072 -0.031935 0.002516 -0.000480 -0.030983 -0.025017 8 H -0.000458 0.002489 -0.031279 0.366943 0.000054 0.000051 9 H -0.000711 0.016669 -0.031118 0.334635 0.000051 0.000191 10 H -0.000480 0.002516 -0.031935 0.363072 -0.000011 0.000053 7 8 9 10 1 C 0.363072 -0.000458 -0.000711 -0.000480 2 N -0.031935 0.002489 0.016669 0.002516 3 N 0.002516 -0.031279 -0.031118 -0.031935 4 C -0.000480 0.366943 0.334635 0.363072 5 H -0.030983 0.000054 0.000051 -0.000011 6 H -0.025017 0.000051 0.000191 0.000053 7 H 0.564092 -0.000011 0.000053 0.000057 8 H -0.000011 0.543177 -0.023655 -0.030982 9 H 0.000053 -0.023655 0.572033 -0.025017 10 H 0.000057 -0.030982 -0.025017 0.564091 Mulliken atomic charges: 1 1 C -0.310549 2 N -0.178630 3 N -0.178627 4 C -0.310549 5 H 0.173671 6 H 0.156873 7 H 0.158635 8 H 0.173672 9 H 0.156869 10 H 0.158635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178630 2 N -0.178630 3 N -0.178627 4 C 0.178627 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.172739 2 N -0.131311 3 N -0.131309 4 C 0.172740 5 H -0.001250 6 H -0.026212 7 H -0.013966 8 H -0.001250 9 H -0.026216 10 H -0.013966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131311 2 N -0.131311 3 N -0.131309 4 C 0.131309 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 333.9991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1298 Tot= 0.1298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8404 YY= -27.6267 ZZ= -24.3139 XY= 0.2226 XZ= 0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0866 YY= -3.6997 ZZ= -0.3869 XY= 0.2226 XZ= 0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2460 XYY= 0.0001 XXY= 0.0000 XXZ= 0.5831 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0742 XYZ= -0.0685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.4611 YYYY= -55.9352 ZZZZ= -35.6521 XXXY= -5.1598 XXXZ= -0.0128 YYYX= 2.5608 YYYZ= -0.0021 ZZZX= -0.0122 ZZZY= -0.0029 XXYY= -67.1311 XXZZ= -60.1458 YYZZ= -15.2863 XXYZ= -0.0016 YYXZ= -0.0020 ZZXY= -2.4718 N-N= 1.196761892260D+02 E-N=-6.791732085320D+02 KE= 1.875021881461D+02 Exact polarizability: 54.168 -2.757 30.967 0.001 0.001 27.019 Approx polarizability: 67.708 -9.607 47.299 0.000 0.002 36.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002841 -0.000001228 0.000417263 2 7 -0.000011302 0.000007566 -0.000365117 3 7 0.000011266 -0.000007520 -0.000365096 4 6 -0.000002811 0.000001232 0.000417371 5 1 -0.000073216 0.000141790 -0.000073017 6 1 0.000001378 0.000002229 0.000112594 7 1 0.000073898 -0.000143407 -0.000091778 8 1 0.000073251 -0.000141705 -0.000073107 9 1 -0.000001385 -0.000002437 0.000112628 10 1 -0.000073922 0.000143481 -0.000091740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417371 RMS 0.000160331 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= 2.6498596809D-04 Isotropic polarizability= 37.39 Bohr**3. 1 2 3 1 0.541715D+02 2 -0.275606D+01 0.309675D+02 3 0.133295D-02 0.702753D-03 0.270191D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.8679697269D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 7.4427743242D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0939579896D-06 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.147302D-04 K= 2 block: 1 2 1 -0.792240D-05 2 0.116424D-05 0.877021D-05 K= 3 block: 1 2 3 1 -0.574061D-03 2 0.139109D-03 -0.646106D-03 3 0.645100D-05 0.000000D+00 0.978234D-03 Full mass-weighted force constant matrix: Low frequencies --- -10.7459 -4.7796 -0.0013 -0.0010 -0.0007 19.0932 Low frequencies --- 166.0396 228.4618 291.2103 Diagonal vibrational polarizability: 1.5426413 2.3115635 5.1880568 Diagonal vibrational hyperpolarizability: -0.0000010 0.0000064 -0.0000903 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 -- 166.0396 228.4600 291.2103 Red. masses -- 1.0439 1.6725 2.3518 Frc consts -- 0.0170 0.0514 0.1175 IR Inten -- 2.9381 0.0000 6.5234 Raman Activ -- 0.0000 0.1763 0.0000 Depolar (P) -- 0.3610 0.7500 0.6308 Depolar (U) -- 0.5305 0.8571 0.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.15 2 7 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 0.18 3 7 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 0.18 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.15 5 1 0.17 -0.31 -0.26 0.23 -0.27 -0.26 0.22 0.22 -0.18 6 1 0.00 0.00 0.34 0.00 0.00 0.30 0.00 0.00 -0.44 7 1 -0.17 0.31 -0.26 -0.23 0.27 -0.26 -0.22 -0.22 -0.18 8 1 -0.17 0.31 -0.26 0.23 -0.27 0.26 -0.22 -0.22 -0.18 9 1 0.00 0.00 0.34 0.00 0.00 -0.30 0.00 0.00 -0.44 10 1 0.17 -0.31 -0.26 -0.23 0.27 0.26 0.22 0.22 -0.18 4 5 6 A A A Frequencies -- 351.4414 595.0980 930.9740 Red. masses -- 2.5570 3.1539 2.2438 Frc consts -- 0.1861 0.6581 1.1458 IR Inten -- 14.2600 0.0000 0.0000 Raman Activ -- 0.0000 8.0131 3.9727 Depolar (P) -- 0.7474 0.3111 0.5390 Depolar (U) -- 0.8555 0.4745 0.7004 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 0.00 0.27 0.01 0.00 -0.15 0.02 0.00 2 7 -0.05 0.19 0.00 0.10 0.09 0.00 0.10 0.14 0.00 3 7 -0.05 0.19 0.00 -0.10 -0.09 0.00 -0.10 -0.14 0.00 4 6 0.04 -0.15 0.00 -0.27 -0.01 0.00 0.15 -0.02 0.00 5 1 -0.08 -0.33 -0.01 0.17 -0.13 -0.01 -0.28 -0.28 -0.05 6 1 0.42 -0.16 0.00 0.56 0.00 0.00 0.36 0.01 0.00 7 1 -0.08 -0.33 0.01 0.17 -0.13 0.00 -0.28 -0.28 0.05 8 1 -0.08 -0.33 0.01 -0.17 0.13 0.00 0.28 0.28 -0.05 9 1 0.42 -0.16 0.00 -0.56 0.00 0.00 -0.36 -0.01 0.00 10 1 -0.08 -0.33 -0.01 -0.17 0.13 0.01 0.28 0.28 0.05 7 8 9 A A A Frequencies -- 1021.9452 1047.5307 1148.0533 Red. masses -- 6.0390 1.2825 1.4222 Frc consts -- 3.7159 0.8291 1.1044 IR Inten -- 8.2811 0.0000 0.5493 Raman Activ -- 0.0000 4.6976 0.0000 Depolar (P) -- 0.7498 0.7500 0.7416 Depolar (U) -- 0.8570 0.8571 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.09 0.00 0.00 0.00 0.09 0.00 0.00 0.12 2 7 0.32 0.10 0.00 0.00 0.00 -0.05 0.00 0.00 -0.07 3 7 0.32 0.10 0.00 0.00 0.00 0.05 0.00 0.00 -0.07 4 6 -0.30 -0.09 0.00 0.00 0.00 -0.09 0.00 0.00 0.12 5 1 -0.26 -0.11 -0.03 0.43 0.12 -0.11 0.44 0.10 -0.10 6 1 -0.36 -0.08 0.00 0.00 0.00 -0.24 0.00 0.00 -0.24 7 1 -0.26 -0.11 0.03 -0.43 -0.12 -0.11 -0.44 -0.10 -0.10 8 1 -0.26 -0.11 0.03 0.43 0.12 0.11 -0.44 -0.10 -0.10 9 1 -0.36 -0.08 0.00 0.00 0.00 0.24 0.00 0.00 -0.24 10 1 -0.26 -0.11 -0.03 -0.43 -0.12 0.11 0.44 0.10 -0.10 10 11 12 A A A Frequencies -- 1153.4489 1221.2769 1430.7763 Red. masses -- 1.4231 2.3155 1.2115 Frc consts -- 1.1155 2.0348 1.4613 IR Inten -- 0.3156 0.0000 0.0000 Raman Activ -- 0.0000 6.1407 32.4108 Depolar (P) -- 0.5793 0.6388 0.5084 Depolar (U) -- 0.7336 0.7796 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.00 0.01 0.14 0.00 -0.09 -0.02 0.00 2 7 -0.02 0.06 0.00 -0.15 -0.11 0.00 0.02 -0.03 0.00 3 7 -0.02 0.06 0.00 0.15 0.11 0.00 -0.02 0.03 0.00 4 6 0.04 -0.11 0.00 -0.01 -0.14 0.00 0.09 0.02 0.00 5 1 0.20 0.26 0.07 -0.17 -0.19 -0.05 0.36 0.13 -0.18 6 1 -0.51 -0.09 0.00 0.55 0.12 0.00 0.36 -0.03 0.00 7 1 0.20 0.26 -0.07 -0.17 -0.19 0.05 0.36 0.13 0.18 8 1 0.20 0.26 -0.07 0.17 0.19 -0.05 -0.36 -0.13 -0.18 9 1 -0.51 -0.09 0.00 -0.55 -0.12 0.00 -0.36 0.03 0.00 10 1 0.20 0.26 0.07 0.17 0.19 0.05 -0.36 -0.13 0.18 13 14 15 A A A Frequencies -- 1433.6108 1499.5450 1501.2877 Red. masses -- 1.1967 1.0814 1.0492 Frc consts -- 1.4491 1.4326 1.3933 IR Inten -- 1.1480 0.0000 0.0000 Raman Activ -- 0.0000 57.4959 41.3992 Depolar (P) -- 0.5950 0.6863 0.7500 Depolar (U) -- 0.7461 0.8139 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.04 2 7 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 0.09 0.02 0.00 0.01 0.05 0.00 0.00 0.00 0.04 5 1 -0.35 -0.17 0.16 -0.16 0.34 0.25 0.12 0.32 0.05 6 1 -0.39 0.03 0.00 0.31 -0.04 0.00 0.00 0.00 0.52 7 1 -0.34 -0.17 -0.16 -0.16 0.34 -0.25 -0.12 -0.32 0.05 8 1 -0.34 -0.17 -0.16 0.16 -0.34 0.25 0.12 0.32 -0.05 9 1 -0.39 0.03 0.00 -0.31 0.04 0.00 0.00 0.00 -0.52 10 1 -0.35 -0.17 0.16 0.16 -0.34 -0.25 -0.12 -0.32 -0.05 16 17 18 A A A Frequencies -- 1502.3600 1506.7998 1681.4696 Red. masses -- 1.0440 1.0447 7.5720 Frc consts -- 1.3883 1.3975 12.6136 IR Inten -- 12.3850 22.0077 0.0000 Raman Activ -- 0.0000 0.0000 7.1983 Depolar (P) -- 0.7191 0.7180 0.1413 Depolar (U) -- 0.8366 0.8358 0.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 0.01 0.00 2 7 0.00 0.00 -0.01 -0.01 0.01 0.00 0.35 -0.36 0.00 3 7 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.35 0.36 0.00 4 6 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 -0.01 0.00 5 1 0.13 0.32 0.04 0.21 -0.30 -0.26 -0.29 0.00 0.17 6 1 0.00 0.00 0.51 -0.29 0.03 0.00 0.13 0.01 0.00 7 1 -0.13 -0.32 0.04 0.21 -0.30 0.26 -0.29 0.00 -0.17 8 1 -0.13 -0.32 0.04 0.21 -0.30 0.26 0.29 0.00 0.17 9 1 0.00 0.00 0.51 -0.29 0.03 0.00 -0.13 -0.01 0.00 10 1 0.13 0.32 0.04 0.21 -0.30 -0.26 0.29 0.00 -0.17 19 20 21 A A A Frequencies -- 3039.6794 3041.1769 3116.6745 Red. masses -- 1.0305 1.0303 1.1023 Frc consts -- 5.6098 5.6143 6.3084 IR Inten -- 48.3876 0.0000 32.8783 Raman Activ -- 0.0000 301.1744 0.0008 Depolar (P) -- 0.0070 0.0057 0.7500 Depolar (U) -- 0.0138 0.0112 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.07 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.07 5 1 -0.17 0.14 -0.31 0.18 -0.14 0.32 -0.23 0.19 -0.40 6 1 -0.01 -0.45 0.00 0.01 0.45 0.00 0.00 0.00 0.01 7 1 -0.17 0.14 0.31 0.18 -0.14 -0.32 0.23 -0.19 -0.40 8 1 -0.17 0.14 0.31 -0.18 0.14 0.32 0.23 -0.19 -0.40 9 1 -0.01 -0.45 0.00 -0.01 -0.45 0.00 0.00 0.00 0.01 10 1 -0.17 0.14 -0.31 -0.18 0.14 -0.32 -0.23 0.19 -0.40 22 23 24 A A A Frequencies -- 3116.7657 3129.9047 3130.3900 Red. masses -- 1.1017 1.1068 1.1077 Frc consts -- 6.3057 6.3883 6.3953 IR Inten -- 0.0001 40.2488 0.0000 Raman Activ -- 194.6562 0.0000 143.5208 Depolar (P) -- 0.7500 0.6816 0.6800 Depolar (U) -- 0.8571 0.8107 0.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.02 0.06 0.00 -0.02 0.06 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.07 -0.02 0.06 0.00 0.02 -0.06 0.00 5 1 0.23 -0.19 0.40 0.14 -0.11 0.27 0.14 -0.11 0.26 6 1 0.00 0.00 -0.01 -0.01 -0.54 0.00 -0.01 -0.54 0.00 7 1 -0.23 0.19 0.40 0.14 -0.11 -0.27 0.14 -0.11 -0.26 8 1 0.24 -0.19 -0.40 0.14 -0.11 -0.27 -0.14 0.11 0.26 9 1 0.00 0.00 0.01 -0.01 -0.54 0.00 0.01 0.54 0.00 10 1 -0.24 0.19 -0.40 0.14 -0.11 0.27 -0.14 0.11 -0.26 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 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 Molecular mass: 58.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 43.38759 407.52125 428.47421 X 0.99993 0.01178 -0.00007 Y -0.01178 0.99993 -0.00023 Z 0.00007 0.00023 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.99628 0.21254 0.20214 Rotational constants (GHZ): 41.59579 4.42858 4.21202 Zero-point vibrational energy 223019.3 (Joules/Mol) 53.30290 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.89 328.70 418.99 505.65 856.21 (Kelvin) 1339.46 1470.35 1507.16 1651.79 1659.55 1757.14 2058.57 2062.64 2157.51 2160.02 2161.56 2167.95 2419.26 4373.42 4375.57 4484.19 4484.33 4503.23 4503.93 Zero-point correction= 0.084944 (Hartree/Particle) Thermal correction to Energy= 0.090067 Thermal correction to Enthalpy= 0.091011 Thermal correction to Gibbs Free Energy= 0.057940 Sum of electronic and zero-point Energies= -189.190454 Sum of electronic and thermal Energies= -189.185331 Sum of electronic and thermal Enthalpies= -189.184387 Sum of electronic and thermal Free Energies= -189.217458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.518 16.286 69.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.097 Rotational 0.889 2.981 23.542 Vibrational 54.740 10.324 7.964 Vibration 1 0.624 1.884 2.480 Vibration 2 0.651 1.798 1.891 Vibration 3 0.687 1.690 1.467 Vibration 4 0.728 1.572 1.160 Vibration 5 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.223653D-26 -26.650425 -61.364871 Total V=0 0.263527D+13 12.420825 28.600007 Vib (Bot) 0.412872D-38 -38.384185 -88.382851 Vib (Bot) 1 0.121527D+01 0.084674 0.194969 Vib (Bot) 2 0.862693D+00 -0.064144 -0.147697 Vib (Bot) 3 0.656250D+00 -0.182930 -0.421213 Vib (Bot) 4 0.524488D+00 -0.280265 -0.645333 Vib (Bot) 5 0.252180D+00 -0.598289 -1.377610 Vib (V=0) 0.486480D+01 0.687065 1.582026 Vib (V=0) 1 0.181411D+01 0.258664 0.595596 Vib (V=0) 2 0.149712D+01 0.175255 0.403540 Vib (V=0) 3 0.132502D+01 0.122224 0.281431 Vib (V=0) 4 0.122463D+01 0.088005 0.202638 Vib (V=0) 5 0.106000D+01 0.025304 0.058265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173857D+08 7.240193 16.671161 Rotational 0.311578D+05 4.493567 10.346820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005604 -0.000008518 0.000000293 2 7 0.000006839 0.000012769 -0.000000233 3 7 -0.000006798 -0.000012716 -0.000000250 4 6 0.000005512 0.000008470 0.000000182 5 1 0.000001597 0.000001899 -0.000000354 6 1 -0.000001462 0.000001496 0.000000001 7 1 0.000001487 0.000001906 0.000000349 8 1 -0.000001618 -0.000001898 -0.000000332 9 1 0.000001494 -0.000001512 -0.000000037 10 1 -0.000001447 -0.000001897 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012769 RMS 0.000004681 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000009( 11) 0.000000( 21) 2 N 0.000007( 2) 0.000013( 12) 0.000000( 22) 3 N -0.000007( 3) -0.000013( 13) 0.000000( 23) 4 C 0.000006( 4) 0.000008( 14) 0.000000( 24) 5 H 0.000002( 5) 0.000002( 15) 0.000000( 25) 6 H -0.000001( 6) 0.000001( 16) 0.000000( 26) 7 H 0.000001( 7) 0.000002( 17) 0.000000( 27) 8 H -0.000002( 8) -0.000002( 18) 0.000000( 28) 9 H 0.000001( 9) -0.000002( 19) 0.000000( 29) 10 H -0.000001( 10) -0.000002( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000012769 RMS 0.000004681 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 --- 0.00109 0.00811 0.00943 0.01353 0.03483 Eigenvalues --- 0.06383 0.08551 0.09580 0.09670 0.10739 Eigenvalues --- 0.11944 0.12073 0.16345 0.16834 0.21407 Eigenvalues --- 0.32539 0.44562 0.63075 0.66115 0.72123 Eigenvalues --- 0.79866 0.82312 0.84206 1.46733 Angle between quadratic step and forces= 63.25 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.23067 -0.00001 0.00000 -0.00002 -0.00002 -3.23069 Y1 -1.06073 -0.00001 0.00000 -0.00001 -0.00001 -1.06074 Z1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 X2 -0.45821 0.00001 0.00000 0.00000 0.00000 -0.45821 Y2 -1.08248 0.00001 0.00000 0.00001 0.00001 -1.08247 Z2 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 X3 0.45821 -0.00001 0.00000 0.00000 0.00000 0.45821 Y3 1.08248 -0.00001 0.00000 -0.00001 -0.00001 1.08247 Z3 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 X4 3.23067 0.00001 0.00000 0.00002 0.00002 3.23069 Y4 1.06073 0.00001 0.00000 0.00001 0.00001 1.06074 Z4 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 X5 -3.87634 0.00000 0.00000 0.00000 0.00000 -3.87633 Y5 -2.10563 0.00000 0.00000 0.00000 0.00000 -2.10563 Z5 -1.66828 0.00000 0.00000 -0.00001 -0.00001 -1.66829 X6 -4.00557 0.00000 0.00000 -0.00003 -0.00003 -4.00560 Y6 0.85974 0.00000 0.00000 -0.00001 -0.00001 0.85973 Z6 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00076 X7 -3.87684 0.00000 0.00000 0.00001 0.00001 -3.87683 Y7 -2.10502 0.00000 0.00000 0.00002 0.00002 -2.10500 Z7 1.66792 0.00000 0.00000 0.00003 0.00002 1.66794 X8 3.87683 0.00000 0.00000 0.00000 0.00000 3.87683 Y8 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 Z8 -1.66794 0.00000 0.00000 -0.00001 -0.00001 -1.66795 X9 4.00557 0.00000 0.00000 0.00003 0.00003 4.00560 Y9 -0.85974 0.00000 0.00000 0.00001 0.00001 -0.85973 Z9 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 X10 3.87634 0.00000 0.00000 -0.00001 -0.00001 3.87633 Y10 2.10566 0.00000 0.00000 -0.00002 -0.00002 2.10563 Z10 1.66826 0.00000 0.00000 0.00003 0.00003 1.66829 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.550141D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6N2|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Azomethane||0,1|C,-1.7095967424,- 0.5613154853,-0.0001469339|N,-0.2424740535,-0.5728228772,0.0000744961| N,0.24247406,0.5728227412,-0.0000708565|C,1.7095967638,0.5613155877,0. 0001447602|H,-2.051269759,-1.114253887,-0.8828162547|H,-2.1196555984,0 .4549547946,-0.0003951589|H,-2.0515329731,-1.1139291609,0.8826237325|H ,2.051529895,1.1139175808,-0.8826345201|H,2.1196556198,-0.4549546624,0 .0004042998|H,2.0512726414,1.1142656719,0.882805467||Version=x86-Win32 -G03RevB.04|State=1-A|HF=-189.2753978|RMSD=7.195e-009|RMSF=4.681e-006| Dipole=0.0000002,0.0000007,-0.0000033|DipoleDeriv=0.0720946,-0.0900156 ,-0.0000059,-0.0627747,0.2252431,-0.00001,-0.0000126,-0.0000153,0.2210 289,0.0135534,0.1774752,-0.0000014,-0.0654304,-0.2141828,-0.0000052,0. 000044,0.0000322,-0.1933527,0.0135544,0.1774754,-0.000005,-0.06543,-0. 2141815,-0.000006,0.000041,0.0000277,-0.1933524,0.0720944,-0.0900159,- 0.0000033,-0.0627745,0.2252433,-0.0000103,-0.0000066,-0.0000121,0.2210 291,-0.0182262,-0.0403442,-0.0101756,-0.0016185,0.0389947,-0.0843233,- 0.0674409,-0.0844247,-0.0436026,-0.0491729,-0.00675,-0.0000148,0.13144 23,-0.0891119,0.0000468,-0.0000401,0.0000267,0.0595683,-0.0182491,-0.0 403654,0.0101987,-0.0016191,0.0390563,0.0842924,0.0674498,0.0843823,-0 .0436421,-0.0182491,-0.0403653,0.0101982,-0.0016177,0.0390588,0.084291 4,0.0674489,0.0843812,-0.0436441,-0.0491731,-0.0067499,-0.0000149,0.13 14424,-0.089112,0.0000487,-0.0000418,0.0000278,0.0595683,-0.0182263,-0 .0403443,-0.0101759,-0.0016199,0.038992,-0.0843245,-0.0674419,-0.08442 58,-0.0436007|Polar=49.5573678,9.6628861,35.5816161,0.0014943,-0.00019 45,27.0191363|PolarDeriv=1.0523379,1.1040484,3.370247,-0.000898,-0.000 737,1.8733114,0.9053396,4.8890345,-0.8792437,-0.0005969,0.0023059,3.55 5061,-0.0011183,-0.0006487,0.0022108,3.8153615,4.1861592,-0.0007962,-1 .8813377,-2.9797868,-1.8987798,0.0001463,0.0004104,0.6372658,-4.046647 3,-5.0273672,-6.3069262,0.0005594,-0.0002013,-0.9719319,0.0004061,0.00 09427,-0.000033,0.3106721,-2.5195738,0.0013269,1.8813363,2.9797852,1.8 987797,-0.0001514,-0.0004206,-0.637266,4.046647,5.0273667,6.3069256,-0 .0005586,0.0002263,0.9719316,-0.0003916,-0.0009441,0.0000434,-0.310672 2,2.5195734,-0.0013198,-1.0523334,-1.1040455,-3.3702465,0.0009025,0.00 07425,-1.8733107,-0.9053383,-4.8890332,0.8792436,0.0005924,-0.002413,- 3.5550608,0.0011835,0.0006719,-0.0023038,-3.81536,-4.1861588,0.0009583 ,-3.3026915,-2.16436,-0.945838,-2.6714551,-0.6030717,-0.8741298,-2.147 7734,-2.8499524,-3.34147,-0.7029059,-2.3844638,-1.5738629,-2.2107313,- 1.0845813,-1.3819587,-3.1602265,-3.0765453,-5.0373993,-3.8231643,2.725 425,-1.0755286,-0.000711,0.0003646,-0.3541705,3.4190058,-2.9691511,5.0 998715,0.0006574,-0.0011419,0.1149951,-0.0006081,0.0004028,-0.0006755, -2.0338479,1.157513,-0.0011011,-3.3049243,-2.1638741,-0.9458017,2.6724 792,0.6033739,-0.8744906,-2.1473748,-2.8499979,-3.3392011,0.7026279,2. 3831433,-1.5733504,2.2124011,1.0847302,1.3806375,-3.1609314,-3.0755745 ,5.0381262,3.3049196,2.1638404,0.9457857,-2.6724969,-0.6033679,0.87449 74,2.1473448,2.8499752,3.3391287,-0.7026177,-2.3831255,1.5733463,-2.21 24434,-1.0847342,-1.3806094,3.1609541,3.0755642,-5.0382239,3.8231644,- 2.7254253,1.0755283,0.0007478,-0.0003715,0.3541705,-3.4190057,2.969150 9,-5.0998709,-0.0006738,0.0011889,-0.1149952,0.0006134,-0.0004167,0.00 07014,2.0338478,-1.1575129,0.0011279,3.3026931,2.1643926,0.9458539,2.6 714366,0.6030773,0.8741224,2.1478024,2.8499745,3.3415427,0.7029158,2.3 844811,1.5738671,2.2106886,1.0845773,1.3819872,3.1602026,3.0765555,5.0 37301|HyperPolar=0.0000186,0.0000014,-0.0000062,0.0000041,0.000492,0.0 000818,0.0007282,-0.0000063,-0.0000017,-0.0009782|PG=C01 [X(C2H6N2)]|N Imag=0||0.44338676,0.00116558,0.61988205,-0.00001891,-0.00000996,0.565 80969,-0.17766890,0.05834922,-0.00002629,0.47742519,0.00810803,-0.0889 8706,0.00000401,0.18955767,0.69919730,-0.00001684,0.00001158,-0.073738 04,0.00002506,-0.00009134,0.06668212,-0.04814698,-0.06706571,0.0000085 1,-0.19139022,-0.17222146,0.00000139,0.47742517,-0.02394086,-0.0111235 4,-0.00000524,-0.17222140,-0.60202951,0.00009137,0.18955773,0.69919737 ,0.00000035,-0.00001171,-0.02038472,0.00000153,0.00009167,0.01713712,0 .00002483,-0.00009145,0.06668212,0.00379518,-0.00090516,-0.00000326,-0 .04814693,-0.02394080,0.00000048,-0.17766880,0.00810795,-0.00001672,0. 44338660,-0.00090515,-0.00330712,0.00000574,-0.06706572,-0.01112353,-0 .00001151,0.05834920,-0.08898710,0.00001128,0.00116558,0.61988216,-0.0 0000342,0.00000572,0.02759866,0.00000867,-0.00000530,-0.02038472,-0.00 002638,0.00000409,-0.07373805,-0.00001778,-0.00000988,0.56580983,-0.06 916536,-0.03397546,-0.06195781,-0.01467163,-0.02150300,-0.02801261,-0. 00498238,0.00177864,-0.00487286,-0.00060289,-0.00123473,0.00487155,0.0 8135905,-0.03453327,-0.11795571,-0.11081493,-0.00473824,-0.00197308,0. 00153708,-0.00092824,0.00141168,-0.00108389,-0.00061455,0.00040924,0.0 0060510,0.04412895,0.12106125,-0.06572689,-0.10966044,-0.22182445,0.00 038050,0.00101031,0.00433225,0.00057507,0.00126892,-0.00026006,0.00001 295,-0.00004144,-0.00044922,0.07141369,0.11971210,0.23814552,-0.081997 53,0.08004428,-0.00001856,-0.02832245,0.03484094,-0.00001144,0.0074209 7,0.00309159,0.00000112,0.00020471,-0.00115627,0.00000020,0.00459423,- 0.00949145,0.00162647,0.09305911,0.08656931,-0.28178735,0.00005457,0.0 0580293,-0.00022561,0.00000200,-0.00308949,0.00429223,-0.00000195,-0.0 0069271,0.00033524,-0.00000012,0.00444665,-0.01161371,0.00179215,-0.09 739737,0.30103907,-0.00001978,0.00005354,-0.05490804,-0.00000614,0.000 00629,0.00563763,0.00000223,-0.00000103,-0.00348897,0.00000013,-0.0000 0019,0.00021412,0.01054063,-0.02417392,0.00217385,0.00002433,-0.000060 98,0.04812952,-0.06920352,-0.03398514,0.06201571,-0.01467989,-0.021492 38,0.02801488,-0.00498377,0.00178079,0.00487074,-0.00060146,-0.0012366 1,-0.00487107,0.00441713,0.00607953,-0.00821552,0.00459787,0.00444327, -0.01054147,0.08140186,-0.03454201,-0.11787480,0.11076645,-0.00473790, -0.00197405,-0.00153630,-0.00092882,0.00141162,0.00108306,-0.00061438, 0.00040904,-0.00060560,0.00608677,0.00878559,-0.01415980,-0.00949921,- 0.01160547,0.02417625,0.04413825,0.12097339,0.06578513,0.10961217,-0.2 2186753,-0.00038448,-0.00101441,0.00434135,-0.00057611,-0.00126899,-0. 00025869,-0.00001278,0.00004075,-0.00045047,0.00822118,0.01415026,-0.0 2209926,-0.00162225,-0.00178577,0.00216206,-0.07147666,-0.11965594,0.2 3819103,-0.00060145,-0.00123659,-0.00487113,-0.00498364,0.00178087,0.0 0487080,-0.01467985,-0.02149203,0.02801513,-0.06920301,-0.03398399,0.0 6201566,-0.00132238,-0.00001863,0.00008570,-0.00015219,0.00008932,0.00 000264,0.00052635,0.00020160,0.00011505,0.08140120,-0.00061437,0.00040 903,-0.00060561,-0.00092880,0.00141162,0.00108300,-0.00473794,-0.00197 410,-0.00153616,-0.03454073,-0.11787176,0.11076514,-0.00001867,-0.0000 4482,0.00001748,-0.00008562,-0.00000583,-0.00005253,0.00020159,-0.0000 7466,-0.00003308,0.04413684,0.12097014,-0.00001275,0.00004075,-0.00045 045,-0.00057612,-0.00126903,-0.00025872,-0.00038432,-0.00101428,0.0043 4131,0.06578496,0.10961090,-0.22187081,-0.00008608,-0.00001747,-0.0000 1139,0.00003699,-0.00002752,0.00000977,0.00011505,-0.00003308,-0.00001 688,-0.07147662,-0.11965451,0.23819463,0.00020471,-0.00115627,0.000000 25,0.00742098,0.00309158,0.00000107,-0.02832247,0.03484098,-0.00001173 ,-0.08199754,0.08004428,-0.00001956,-0.00015218,-0.00008565,-0.0000370 1,0.00074748,-0.00026123,0.00000015,-0.00015220,-0.00008563,0.00003699 ,0.00459783,-0.00949913,-0.00162212,0.09305914,-0.00069270,0.00033524, -0.00000014,-0.00308949,0.00429224,-0.00000192,0.00580293,-0.00022561, 0.00000194,0.08656933,-0.28178738,0.00005716,0.00008931,-0.00000580,0. 00002755,-0.00026123,-0.00042276,0.00000005,0.00008933,-0.00000583,-0. 00002752,0.00444314,-0.01160521,-0.00178560,-0.09739740,0.30103910,0.0 0000014,-0.00000020,0.00021412,0.00000221,-0.00000110,-0.00348897,-0.0 0000589,0.00000618,0.00563763,-0.00002092,0.00005611,-0.05490805,-0.00 000272,0.00005251,0.00000973,0.00000015,0.00000005,0.00006034,0.000002 64,-0.00005252,0.00000977,-0.01054154,0.02417650,0.00216180,0.00002537 ,-0.00006384,0.04812952,-0.00060291,-0.00123475,0.00487149,-0.00498251 ,0.00177855,-0.00487279,-0.01467169,-0.02150338,-0.02801239,-0.0691658 5,-0.03397659,-0.06195786,0.00052642,0.00020154,-0.00011496,-0.0001521 9,0.00008932,-0.00000272,-0.00132237,-0.00001866,-0.00008608,0.0044171 3,0.00608682,0.00822100,0.00459427,0.00444679,0.01054057,0.08135970,-0 .00061456,0.00040925,0.00060509,-0.00092826,0.00141169,-0.00108396,-0. 00473821,-0.00197304,0.00153722,-0.03453455,-0.11795880,-0.11081631,0. 00020154,-0.00007464,0.00003316,-0.00008566,-0.00000580,0.00005250,-0. 00001863,-0.00004482,-0.00001747,0.00607949,0.00878559,0.01414984,-0.0 0949153,-0.01161398,-0.02417368,0.04413036,0.12106455,0.00001297,-0.00 004144,-0.00044924,0.00057506,0.00126889,-0.00026003,0.00038067,0.0010 1043,0.00433230,-0.06572705,-0.10966177,-0.22182129,-0.00011497,0.0000 3316,-0.00001697,-0.00003701,0.00002756,0.00000973,0.00008570,0.000017 48,-0.00001138,-0.00821570,-0.01416023,-0.02209926,0.00162660,0.001792 32,0.00217411,0.07141374,0.11971360,0.23814204||0.00000560,0.00000852, -0.00000029,-0.00000684,-0.00001277,0.00000023,0.00000680,0.00001272,0 .00000025,-0.00000551,-0.00000847,-0.00000018,-0.00000160,-0.00000190, 0.00000035,0.00000146,-0.00000150,0.,-0.00000149,-0.00000191,-0.000000 35,0.00000162,0.00000190,0.00000033,-0.00000149,0.00000151,0.00000004, 0.00000145,0.00000190,-0.00000038|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 17 minutes 12.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:28:20 2010.