Entering Gaussian System, Link 0=g03 Input=..\a0004.gjf Output=..\a0004.log Initial command: l1.exe .\gxx.inp ..\a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 496. 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 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=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//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- Butane (CH3(CH2)2CH3) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82795 -0.72261 0.00001 C -0.29659 -0.70733 0.00002 C 0.29659 0.70734 0. C 1.82795 0.7226 -0.00003 H -2.21978 -1.74631 0.0001 H -2.22961 -0.21306 -0.88479 H -2.22962 -0.2129 0.88471 H 0.07603 -1.25454 -0.87781 H 0.07601 -1.25451 0.87788 H -0.07603 1.25453 -0.87785 H -0.076 1.25455 0.87784 H 2.22958 0.21298 -0.8848 H 2.22961 0.21294 0.8847 H 2.21981 1.74629 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 estimate D2E/DX2 ! ! R2 R(1,5) 1.0961 estimate D2E/DX2 ! ! R3 R(1,6) 1.0972 estimate D2E/DX2 ! ! R4 R(1,7) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.534 estimate D2E/DX2 ! ! R6 R(2,8) 1.0995 estimate D2E/DX2 ! ! R7 R(2,9) 1.0995 estimate D2E/DX2 ! ! R8 R(3,4) 1.5314 estimate D2E/DX2 ! ! R9 R(3,10) 1.0995 estimate D2E/DX2 ! ! R10 R(3,11) 1.0995 estimate D2E/DX2 ! ! R11 R(4,12) 1.0972 estimate D2E/DX2 ! ! R12 R(4,13) 1.0972 estimate D2E/DX2 ! ! R13 R(4,14) 1.0961 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.5166 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.188 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.1879 estimate D2E/DX2 ! ! A4 A(5,1,6) 107.6337 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.6336 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3207 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.5065 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5067 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.1423 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.1424 estimate D2E/DX2 ! ! A12 A(8,2,9) 105.9573 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3198 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.1425 estimate D2E/DX2 ! ! A15 A(2,3,11) 109.1425 estimate D2E/DX2 ! ! A16 A(4,3,10) 109.5068 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.507 estimate D2E/DX2 ! ! A18 A(10,3,11) 105.9573 estimate D2E/DX2 ! ! A19 A(3,4,12) 111.1877 estimate D2E/DX2 ! ! A20 A(3,4,13) 111.1877 estimate D2E/DX2 ! ! A21 A(3,4,14) 111.5174 estimate D2E/DX2 ! ! A22 A(12,4,13) 107.4864 estimate D2E/DX2 ! ! A23 A(12,4,14) 107.6335 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.6335 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.996 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 57.8941 estimate D2E/DX2 ! ! D3 D(5,1,2,9) -57.8857 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 59.868 estimate D2E/DX2 ! ! D5 D(6,1,2,8) -62.2419 estimate D2E/DX2 ! ! D6 D(6,1,2,9) -178.0217 estimate D2E/DX2 ! ! D7 D(7,1,2,3) -59.8602 estimate D2E/DX2 ! ! D8 D(7,1,2,8) 178.0298 estimate D2E/DX2 ! ! D9 D(7,1,2,9) 62.25 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.9984 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -57.6858 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 57.6887 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -57.6857 estimate D2E/DX2 ! ! D14 D(8,2,3,10) 64.627 estimate D2E/DX2 ! ! D15 D(8,2,3,11) -179.9986 estimate D2E/DX2 ! ! D16 D(9,2,3,4) 57.6886 estimate D2E/DX2 ! ! D17 D(9,2,3,10) -179.9987 estimate D2E/DX2 ! ! D18 D(9,2,3,11) -64.6243 estimate D2E/DX2 ! ! D19 D(2,3,4,12) 59.866 estimate D2E/DX2 ! ! D20 D(2,3,4,13) -59.862 estimate D2E/DX2 ! ! D21 D(2,3,4,14) -179.998 estimate D2E/DX2 ! ! D22 D(10,3,4,12) -62.2439 estimate D2E/DX2 ! ! D23 D(10,3,4,13) 178.0282 estimate D2E/DX2 ! ! D24 D(10,3,4,14) 57.8921 estimate D2E/DX2 ! ! D25 D(11,3,4,12) -178.024 estimate D2E/DX2 ! ! D26 D(11,3,4,13) 62.2481 estimate D2E/DX2 ! ! D27 D(11,3,4,14) -57.888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827951 -0.722607 0.000010 2 6 0 -0.296594 -0.707326 0.000023 3 6 0 0.296594 0.707340 -0.000002 4 6 0 1.827950 0.722598 -0.000028 5 1 0 -2.219784 -1.746309 0.000100 6 1 0 -2.229606 -0.213059 -0.884786 7 1 0 -2.229620 -0.212901 0.884709 8 1 0 0.076027 -1.254538 -0.877809 9 1 0 0.076014 -1.254505 0.877879 10 1 0 -0.076031 1.254529 -0.877846 11 1 0 -0.076005 1.254548 0.877842 12 1 0 2.229584 0.212983 -0.884795 13 1 0 2.229615 0.212938 0.884700 14 1 0 2.219812 1.746289 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531433 0.000000 3 C 2.560945 1.533999 0.000000 4 C 3.931186 2.560931 1.531432 0.000000 5 H 1.096129 2.185897 3.514620 4.741271 0.000000 6 H 1.097192 2.182595 2.830488 4.256995 1.770304 7 H 1.097193 2.182594 2.830427 4.256970 1.770303 8 H 2.163018 1.099489 2.160593 2.783666 2.506653 9 H 2.163019 1.099488 2.160595 2.783691 2.506603 10 H 2.783688 2.160596 1.099489 2.163021 3.790975 11 H 2.783711 2.160596 1.099488 2.163023 3.790958 12 H 4.256970 2.830450 2.182590 1.097192 4.941532 13 H 4.256966 2.830419 2.182590 1.097192 4.941489 14 H 4.741290 3.514616 2.185905 1.096129 5.648739 6 7 8 9 10 6 H 0.000000 7 H 1.769494 0.000000 8 H 2.529955 3.083421 0.000000 9 H 3.083420 2.530007 1.755688 0.000000 10 H 2.606097 3.146092 2.513670 3.066095 0.000000 11 H 3.146223 2.606053 3.066094 2.513654 1.755688 12 H 4.479496 4.816329 2.606045 3.146173 2.529966 13 H 4.816347 4.479522 3.146087 2.606038 3.083421 14 H 4.941578 4.941518 3.790950 3.790953 2.506656 11 12 13 14 11 H 0.000000 12 H 3.083421 0.000000 13 H 2.529996 1.769495 0.000000 14 H 2.506633 1.770302 1.770302 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 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 1.961874 0.120899 -0.000010 2 6 0 0.568596 -0.514760 -0.000023 3 6 0 -0.568601 0.514773 0.000002 4 6 0 -1.961869 -0.120907 0.000028 5 1 0 2.750903 -0.639977 -0.000100 6 1 0 2.109497 0.752701 0.884786 7 1 0 2.109443 0.752851 -0.884709 8 1 0 0.463239 -1.168355 0.877809 9 1 0 0.463237 -1.168320 -0.877879 10 1 0 -0.463232 1.168349 0.877846 11 1 0 -0.463264 1.168355 -0.877842 12 1 0 -2.109445 -0.752761 0.884795 13 1 0 -2.109454 -0.752814 -0.884700 14 1 0 -2.750920 0.639946 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4169546 3.5981102 3.3801405 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.707403997251 0.228465688904 -0.000018664353 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 3.707403997251 0.228465688904 -0.000018664353 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 3.707403997251 0.228465688904 -0.000018664353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.707403997251 0.228465688904 -0.000018664353 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.074489833869 -0.972754873213 -0.000042699024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.074489833869 -0.972754873213 -0.000042699024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.074489833869 -0.972754873213 -0.000042699024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.074489833869 -0.972754873213 -0.000042699024 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.074500636513 0.972779338930 0.000003273855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.074500636513 0.972779338930 0.000003273855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.074500636513 0.972779338930 0.000003273855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.074500636513 0.972779338930 0.000003273855 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.707394932215 -0.228481918114 0.000052939827 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 -3.707394932215 -0.228481918114 0.000052939827 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 -3.707394932215 -0.228481918114 0.000052939827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.707394932215 -0.228481918114 0.000052939827 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.198452640664 -1.209380785142 -0.000188031625 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 5.198452640664 -1.209380785142 -0.000188031625 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.986371049658 1.422399128103 1.672002460106 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 3.986371049658 1.422399128103 1.672002460106 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.986269641344 1.422681514832 -1.671856927932 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 3.986269641344 1.422681514832 -1.671856927932 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.875395630569 -2.207871610401 1.658818475685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.875395630569 -2.207871610401 1.658818475685 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.875391878984 -2.207805705977 -1.658951493490 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 0.875391878984 -2.207805705977 -1.658951493490 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.875381168371 2.207859525825 1.658888648190 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 -0.875381168371 2.207859525825 1.658888648190 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -0.875441764465 2.207870698141 -1.658880307242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -0.875441764465 2.207870698141 -1.658880307242 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -3.986272524177 -1.422511829248 1.672020481933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -3.986272524177 -1.422511829248 1.672020481933 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -3.986290252025 -1.422613135361 -1.671839807203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -3.986290252025 -1.422613135361 -1.671839807203 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 -5.198484706533 1.209322780184 0.000017399747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 -5.198484706533 1.209322780184 0.000017399747 0.1612777588D+00 0.1000000000D+01 There are 80 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 6095675. 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) = -158.458041785 A.U. after 11 cycles Convg = 0.6333D-08 -V/T = 2.0106 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17597 -10.17576 -10.17003 -10.17003 -0.78719 Alpha occ. eigenvalues -- -0.71815 -0.62574 -0.57150 -0.46276 -0.42077 Alpha occ. eigenvalues -- -0.41337 -0.40631 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31912 -0.31755 Alpha virt. eigenvalues -- 0.09491 0.12076 0.13575 0.14571 0.17077 Alpha virt. eigenvalues -- 0.18377 0.18477 0.18747 0.19848 0.19889 Alpha virt. eigenvalues -- 0.24711 0.25720 0.26292 0.49726 0.50475 Alpha virt. eigenvalues -- 0.55519 0.55638 0.55693 0.62251 0.65416 Alpha virt. eigenvalues -- 0.65419 0.69752 0.76382 0.79334 0.85937 Alpha virt. eigenvalues -- 0.86079 0.89376 0.90567 0.91396 0.92343 Alpha virt. eigenvalues -- 0.92616 0.95353 0.96632 0.98924 1.01801 Alpha virt. eigenvalues -- 1.02430 1.36278 1.43476 1.44618 1.46704 Alpha virt. eigenvalues -- 1.62440 1.66963 1.84360 1.88124 1.90320 Alpha virt. eigenvalues -- 1.96102 1.96205 2.01301 2.06554 2.15892 Alpha virt. eigenvalues -- 2.25834 2.25914 2.29557 2.38767 2.40118 Alpha virt. eigenvalues -- 2.40229 2.54842 2.67664 2.74437 4.12734 Alpha virt. eigenvalues -- 4.23908 4.36144 4.50931 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17597 -10.17576 -10.17003 -10.17003 -0.78719 1 1 C 1S 0.01215 0.01337 0.70640 0.69756 -0.08280 2 2S 0.00032 0.00060 0.03567 0.03497 0.15614 3 2PX 0.00013 -0.00003 -0.00001 0.00000 -0.04568 4 2PY 0.00003 0.00009 0.00005 0.00002 -0.01397 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00344 0.00299 -0.01314 -0.01127 0.12512 7 3PX -0.00144 -0.00137 0.00121 0.00027 -0.00720 8 3PY -0.00047 -0.00082 0.00012 0.00012 -0.00242 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00041 -0.00034 -0.00654 -0.00645 0.00442 11 4YY -0.00026 -0.00026 -0.00642 -0.00644 -0.00071 12 4ZZ -0.00024 -0.00011 -0.00642 -0.00642 -0.00156 13 4XY -0.00013 -0.00010 -0.00006 -0.00003 0.00253 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70191 0.70224 -0.01357 -0.01228 -0.12708 17 2S 0.03518 0.03561 -0.00074 -0.00087 0.24068 18 2PX 0.00005 0.00001 -0.00022 -0.00001 -0.01343 19 2PY -0.00008 0.00009 -0.00010 -0.00004 0.03659 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01041 -0.01742 0.00328 0.00313 0.18899 22 3PX -0.00129 0.00127 0.00212 0.00089 -0.00403 23 3PY 0.00033 -0.00193 0.00100 0.00019 0.00377 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00654 -0.00617 -0.00008 -0.00017 0.00218 26 4YY -0.00652 -0.00611 0.00001 -0.00005 -0.00007 27 4ZZ -0.00630 -0.00615 0.00010 0.00000 -0.00249 28 4XY 0.00013 -0.00009 -0.00005 -0.00010 -0.00197 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70208 -0.70207 0.01341 -0.01245 -0.12708 32 2S 0.03518 -0.03561 0.00073 -0.00087 0.24068 33 2PX -0.00005 0.00001 -0.00022 0.00002 0.01343 34 2PY 0.00007 0.00009 -0.00010 0.00004 -0.03659 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01042 0.01742 -0.00324 0.00317 0.18899 37 3PX 0.00129 0.00127 0.00211 -0.00091 0.00403 38 3PY -0.00032 -0.00193 0.00100 -0.00020 -0.00377 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00654 0.00617 0.00008 -0.00017 0.00218 41 4YY -0.00652 0.00610 -0.00001 -0.00005 -0.00007 42 4ZZ -0.00630 0.00615 -0.00010 0.00000 -0.00249 43 4XY 0.00013 0.00009 0.00005 -0.00010 -0.00197 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 0.01216 -0.01337 -0.69759 0.70636 -0.08280 47 2S 0.00032 -0.00060 -0.03523 0.03542 0.15615 48 2PX -0.00013 -0.00003 -0.00001 0.00000 0.04568 49 2PY -0.00003 0.00009 0.00005 -0.00002 0.01397 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00344 -0.00299 0.01300 -0.01144 0.12512 52 3PX 0.00144 -0.00137 0.00121 -0.00029 0.00720 53 3PY 0.00047 -0.00082 0.00012 -0.00012 0.00242 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00041 0.00034 0.00646 -0.00653 0.00442 56 4YY -0.00026 0.00026 0.00634 -0.00652 -0.00071 57 4ZZ -0.00024 0.00011 0.00634 -0.00650 -0.00156 58 4XY -0.00013 0.00010 0.00006 -0.00003 0.00253 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 -0.00013 -0.00009 -0.00003 -0.00006 0.04145 62 2S 0.00011 -0.00028 0.00174 0.00189 0.00672 63 6 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04468 64 2S -0.00015 0.00025 0.00203 0.00193 0.00908 65 7 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04468 66 2S -0.00015 0.00025 0.00203 0.00193 0.00908 67 8 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 68 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 69 9 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 70 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 71 10 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 72 2S 0.00207 -0.00202 -0.00022 -0.00020 0.01203 73 11 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 74 2S 0.00207 -0.00202 -0.00022 -0.00020 0.01203 75 12 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04468 76 2S -0.00015 -0.00025 -0.00200 0.00196 0.00908 77 13 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04468 78 2S -0.00015 -0.00025 -0.00200 0.00196 0.00908 79 14 H 1S -0.00013 0.00009 0.00003 -0.00006 0.04145 80 2S 0.00011 0.00028 -0.00172 0.00191 0.00672 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.71815 -0.62574 -0.57150 -0.46276 -0.42077 1 1 C 1S -0.12813 -0.11295 0.05068 0.00000 -0.00317 2 2S 0.24548 0.22087 -0.10228 0.00000 0.00461 3 2PX -0.01863 0.08329 -0.07594 0.00000 -0.06475 4 2PY -0.01380 0.02415 -0.08387 0.00000 0.25229 5 2PZ 0.00000 0.00000 0.00000 0.17285 0.00001 6 3S 0.21762 0.22788 -0.10084 0.00000 0.02483 7 3PX 0.00091 0.02856 -0.02624 0.00000 -0.03241 8 3PY -0.00076 0.00896 -0.03199 0.00000 0.11109 9 3PZ 0.00000 0.00000 0.00000 0.07175 0.00000 10 4XX 0.00024 -0.00821 0.00675 0.00000 -0.00508 11 4YY 0.00014 0.00189 0.00005 0.00000 -0.00455 12 4ZZ -0.00030 0.00356 -0.00510 0.00000 0.01033 13 4XY 0.00039 -0.00568 0.00754 0.00000 0.00516 14 4XZ 0.00000 0.00000 0.00000 -0.00373 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00607 0.00000 16 2 C 1S -0.07071 0.07631 -0.10361 0.00000 0.00193 17 2S 0.13645 -0.15096 0.20992 0.00000 -0.00053 18 2PX 0.09521 0.10931 0.00502 0.00000 -0.14155 19 2PY -0.00046 0.00115 -0.15102 0.00000 0.18323 20 2PZ 0.00000 0.00000 0.00000 0.26406 0.00000 21 3S 0.11774 -0.14934 0.21254 0.00000 -0.02007 22 3PX 0.02480 0.02968 -0.00532 0.00000 -0.07159 23 3PY -0.00442 0.00448 -0.05694 0.00000 0.07636 24 3PZ 0.00000 0.00000 0.00000 0.11337 0.00000 25 4XX 0.00052 0.00963 -0.01127 0.00000 0.00187 26 4YY -0.00236 -0.00231 -0.00450 0.00000 0.00148 27 4ZZ -0.00032 -0.00221 0.00869 0.00000 -0.00657 28 4XY 0.00853 0.00872 0.00502 0.00000 -0.00040 29 4XZ 0.00000 0.00000 0.00000 -0.00331 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00732 0.00000 31 3 C 1S 0.07071 0.07631 0.10361 0.00000 0.00192 32 2S -0.13645 -0.15096 -0.20993 0.00000 -0.00052 33 2PX 0.09521 -0.10931 0.00502 0.00000 0.14154 34 2PY -0.00046 -0.00116 -0.15102 0.00000 -0.18324 35 2PZ 0.00000 0.00000 0.00000 0.26406 -0.00001 36 3S -0.11774 -0.14934 -0.21254 0.00000 -0.02007 37 3PX 0.02479 -0.02968 -0.00532 0.00000 0.07158 38 3PY -0.00442 -0.00448 -0.05694 0.00000 -0.07637 39 3PZ 0.00000 0.00000 0.00000 0.11337 0.00000 40 4XX -0.00052 0.00963 0.01127 0.00000 0.00187 41 4YY 0.00236 -0.00231 0.00450 0.00000 0.00148 42 4ZZ 0.00032 -0.00221 -0.00869 0.00000 -0.00657 43 4XY -0.00853 0.00872 -0.00502 0.00000 -0.00039 44 4XZ 0.00000 0.00000 0.00000 0.00331 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00732 0.00000 46 4 C 1S 0.12813 -0.11296 -0.05068 0.00000 -0.00317 47 2S -0.24548 0.22088 0.10228 0.00000 0.00461 48 2PX -0.01863 -0.08329 -0.07594 0.00001 0.06478 49 2PY -0.01379 -0.02415 -0.08387 0.00000 -0.25229 50 2PZ 0.00000 0.00000 0.00000 0.17286 -0.00001 51 3S -0.21762 0.22788 0.10084 0.00000 0.02482 52 3PX 0.00091 -0.02856 -0.02624 0.00000 0.03242 53 3PY -0.00076 -0.00896 -0.03199 0.00000 -0.11109 54 3PZ 0.00000 0.00000 0.00000 0.07175 0.00000 55 4XX -0.00024 -0.00821 -0.00675 0.00000 -0.00508 56 4YY -0.00014 0.00189 -0.00005 0.00000 -0.00455 57 4ZZ 0.00030 0.00356 0.00510 0.00000 0.01033 58 4XY -0.00039 -0.00568 -0.00754 0.00000 0.00516 59 4XZ 0.00000 0.00000 0.00000 0.00373 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00607 0.00000 61 5 H 1S 0.08161 0.10090 -0.03919 -0.00001 -0.13237 62 2S 0.01980 0.03670 -0.01788 -0.00001 -0.10812 63 6 H 1S 0.07868 0.09279 -0.06890 0.08023 0.08498 64 2S 0.01861 0.03104 -0.03406 0.06122 0.06374 65 7 H 1S 0.07868 0.09279 -0.06890 -0.08022 0.08500 66 2S 0.01861 0.03104 -0.03407 -0.06122 0.06375 67 8 H 1S 0.04149 -0.05928 0.12404 0.12000 -0.05711 68 2S 0.00794 -0.01782 0.05654 0.08806 -0.04143 69 9 H 1S 0.04149 -0.05928 0.12404 -0.12000 -0.05711 70 2S 0.00794 -0.01782 0.05654 -0.08806 -0.04143 71 10 H 1S -0.04149 -0.05928 -0.12404 0.12000 -0.05712 72 2S -0.00794 -0.01782 -0.05654 0.08806 -0.04143 73 11 H 1S -0.04149 -0.05928 -0.12404 -0.12000 -0.05711 74 2S -0.00794 -0.01782 -0.05654 -0.08806 -0.04143 75 12 H 1S -0.07868 0.09279 0.06890 0.08023 0.08498 76 2S -0.01861 0.03104 0.03406 0.06122 0.06373 77 13 H 1S -0.07868 0.09279 0.06890 -0.08023 0.08500 78 2S -0.01861 0.03104 0.03407 -0.06122 0.06375 79 14 H 1S -0.08161 0.10090 0.03919 -0.00001 -0.13238 80 2S -0.01980 0.03670 0.01788 0.00000 -0.10813 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41337 -0.40631 -0.36433 -0.34688 -0.32875 1 1 C 1S -0.00584 0.00000 0.00438 0.00000 0.02607 2 2S 0.01077 0.00000 -0.01050 0.00000 -0.05611 3 2PX 0.28082 -0.00002 0.04178 0.00001 0.24293 4 2PY -0.08031 0.00000 0.29471 0.00000 0.14313 5 2PZ 0.00001 0.28296 0.00000 0.26724 0.00000 6 3S 0.01803 0.00000 -0.01495 0.00000 -0.10461 7 3PX 0.12918 -0.00001 0.02896 0.00000 0.11408 8 3PY -0.04194 0.00000 0.13778 0.00000 0.08199 9 3PZ 0.00001 0.13805 0.00000 0.13244 0.00000 10 4XX -0.00222 0.00000 -0.01279 0.00000 -0.00718 11 4YY 0.00668 0.00000 0.00173 0.00000 0.00650 12 4ZZ -0.00039 0.00000 0.01488 0.00000 0.00841 13 4XY -0.01201 0.00000 0.00920 0.00000 -0.00348 14 4XZ 0.00000 0.00085 0.00000 0.00911 0.00000 15 4YZ 0.00000 0.01330 0.00000 0.01858 0.00000 16 2 C 1S 0.03164 0.00000 -0.00750 0.00000 0.01178 17 2S -0.06886 0.00000 0.00804 0.00000 -0.03046 18 2PX -0.15851 0.00001 -0.14463 0.00000 -0.18631 19 2PY -0.14980 0.00000 -0.12722 0.00000 -0.22554 20 2PZ 0.00001 0.15609 0.00000 -0.18282 0.00000 21 3S -0.07842 0.00001 0.06155 0.00000 -0.03121 22 3PX -0.06629 0.00000 -0.07408 0.00000 -0.07858 23 3PY -0.06277 0.00000 -0.04604 0.00000 -0.10700 24 3PZ 0.00000 0.07319 0.00000 -0.09442 0.00000 25 4XX 0.00635 0.00000 -0.00804 0.00000 -0.01862 26 4YY -0.00323 0.00000 0.00220 0.00000 0.01179 27 4ZZ 0.00442 0.00000 0.00736 0.00000 0.01336 28 4XY -0.00610 0.00000 0.00369 0.00000 -0.00323 29 4XZ 0.00000 0.00834 0.00000 0.01063 0.00000 30 4YZ 0.00000 -0.00780 0.00000 0.01110 0.00000 31 3 C 1S -0.03164 0.00000 0.00750 0.00000 0.01178 32 2S 0.06886 0.00000 -0.00803 0.00000 -0.03046 33 2PX -0.15852 0.00000 -0.14463 0.00000 0.18631 34 2PY -0.14978 0.00001 -0.12722 0.00001 0.22554 35 2PZ -0.00001 -0.15609 0.00000 -0.18282 0.00000 36 3S 0.07842 -0.00001 -0.06155 0.00000 -0.03121 37 3PX -0.06630 0.00000 -0.07409 0.00000 0.07858 38 3PY -0.06276 0.00001 -0.04604 0.00000 0.10700 39 3PZ 0.00000 -0.07319 0.00000 -0.09442 0.00000 40 4XX -0.00635 0.00000 0.00804 0.00000 -0.01862 41 4YY 0.00323 0.00000 -0.00220 0.00000 0.01179 42 4ZZ -0.00442 0.00000 -0.00736 0.00000 0.01336 43 4XY 0.00610 0.00000 -0.00369 0.00000 -0.00323 44 4XZ 0.00000 0.00834 0.00000 -0.01063 0.00000 45 4YZ 0.00000 -0.00780 0.00000 -0.01110 0.00000 46 4 C 1S 0.00584 0.00000 -0.00438 0.00000 0.02607 47 2S -0.01077 0.00000 0.01050 0.00000 -0.05611 48 2PX 0.28082 -0.00002 0.04177 0.00000 -0.24292 49 2PY -0.08028 0.00001 0.29471 -0.00001 -0.14313 50 2PZ -0.00002 -0.28295 0.00001 0.26724 0.00000 51 3S -0.01803 0.00000 0.01495 0.00000 -0.10461 52 3PX 0.12918 -0.00001 0.02896 0.00000 -0.11408 53 3PY -0.04192 0.00001 0.13779 0.00000 -0.08199 54 3PZ -0.00001 -0.13805 0.00000 0.13244 0.00000 55 4XX 0.00222 0.00000 0.01279 0.00000 -0.00718 56 4YY -0.00668 0.00000 -0.00173 0.00000 0.00650 57 4ZZ 0.00039 0.00000 -0.01488 0.00000 0.00841 58 4XY 0.01201 0.00000 -0.00920 0.00000 -0.00348 59 4XZ 0.00000 0.00085 0.00000 -0.00911 0.00000 60 4YZ 0.00000 0.01330 0.00000 -0.01858 0.00000 61 5 H 1S 0.16546 -0.00002 -0.12705 -0.00001 0.02471 62 2S 0.12983 -0.00002 -0.11907 -0.00001 0.04183 63 6 H 1S -0.00022 0.14185 0.11413 0.15302 0.05883 64 2S -0.00262 0.11110 0.10177 0.14135 0.07513 65 7 H 1S -0.00025 -0.14184 0.11416 -0.15300 0.05884 66 2S -0.00264 -0.11109 0.10179 -0.14134 0.07514 67 8 H 1S 0.03208 0.07481 0.06443 -0.10010 0.10140 68 2S 0.03495 0.05552 0.04936 -0.08625 0.11071 69 9 H 1S 0.03207 -0.07481 0.06443 0.10011 0.10139 70 2S 0.03495 -0.05552 0.04937 0.08626 0.11070 71 10 H 1S -0.03208 -0.07480 -0.06443 -0.10010 0.10140 72 2S -0.03495 -0.05552 -0.04937 -0.08625 0.11070 73 11 H 1S -0.03207 0.07481 -0.06443 0.10011 0.10139 74 2S -0.03494 0.05552 -0.04936 0.08626 0.11070 75 12 H 1S 0.00021 -0.14185 -0.11414 0.15302 0.05883 76 2S 0.00262 -0.11110 -0.10178 0.14136 0.07513 77 13 H 1S 0.00024 0.14184 -0.11416 -0.15300 0.05884 78 2S 0.00263 0.11109 -0.10179 -0.14134 0.07514 79 14 H 1S -0.16545 0.00002 0.12705 -0.00001 0.02471 80 2S -0.12982 0.00002 0.11907 -0.00001 0.04183 16 17 18 19 20 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.31912 -0.31755 0.09491 0.12076 0.13575 1 1 C 1S 0.00000 0.00853 -0.05446 0.11259 0.00000 2 2S 0.00000 -0.01847 0.06567 -0.13588 0.00000 3 2PX 0.00000 0.18779 0.10488 -0.06026 0.00000 4 2PY 0.00000 -0.11345 0.06560 -0.00845 0.00001 5 2PZ -0.13680 0.00000 0.00001 0.00001 -0.19170 6 3S 0.00000 -0.03760 0.89688 -1.78397 -0.00003 7 3PX 0.00000 0.10310 0.33818 -0.21388 0.00001 8 3PY 0.00000 -0.04727 0.27556 -0.01791 0.00002 9 3PZ -0.05047 0.00000 0.00003 0.00002 -0.45933 10 4XX 0.00000 0.01086 -0.00215 0.00759 0.00000 11 4YY 0.00000 -0.00179 -0.00195 0.01009 0.00000 12 4ZZ 0.00000 -0.00621 -0.00872 0.00840 0.00000 13 4XY 0.00000 -0.01680 0.00782 -0.00348 0.00000 14 4XZ -0.00827 0.00000 0.00000 0.00000 0.00676 15 4YZ -0.01457 0.00000 0.00000 0.00000 0.00530 16 2 C 1S 0.00000 -0.01766 -0.06802 0.01027 0.00000 17 2S 0.00000 0.03784 0.08389 -0.00732 0.00000 18 2PX 0.00001 -0.26252 -0.00447 0.05720 0.00000 19 2PY 0.00000 0.21718 -0.13850 0.00802 0.00001 20 2PZ 0.27303 0.00001 0.00000 0.00000 -0.22686 21 3S 0.00000 0.07550 1.09843 -0.27319 -0.00001 22 3PX 0.00000 -0.11033 -0.01529 0.46203 0.00002 23 3PY 0.00000 0.11272 -0.50676 -0.06631 0.00003 24 3PZ 0.10905 0.00000 -0.00002 0.00000 -0.51466 25 4XX 0.00000 0.00488 -0.00595 -0.01126 0.00000 26 4YY 0.00000 -0.00235 0.00171 0.00670 0.00000 27 4ZZ 0.00000 -0.00856 -0.01054 0.00617 0.00000 28 4XY 0.00000 -0.01479 -0.00177 -0.00655 0.00000 29 4XZ -0.00180 0.00000 0.00000 0.00000 -0.00231 30 4YZ -0.02749 0.00000 0.00000 0.00000 -0.01112 31 3 C 1S 0.00000 -0.01766 -0.06802 -0.01027 0.00000 32 2S 0.00000 0.03784 0.08389 0.00732 0.00000 33 2PX -0.00001 0.26252 0.00447 0.05720 0.00000 34 2PY 0.00000 -0.21718 0.13850 0.00802 0.00001 35 2PZ -0.27303 -0.00001 0.00000 0.00000 -0.22686 36 3S 0.00000 0.07550 1.09841 0.27320 0.00005 37 3PX 0.00000 0.11033 0.01528 0.46203 -0.00002 38 3PY 0.00000 -0.11272 0.50676 -0.06630 0.00000 39 3PZ -0.10905 0.00000 0.00000 0.00001 -0.51465 40 4XX 0.00000 0.00488 -0.00595 0.01126 0.00000 41 4YY 0.00000 -0.00235 0.00171 -0.00670 0.00000 42 4ZZ 0.00000 -0.00856 -0.01054 -0.00617 0.00000 43 4XY 0.00000 -0.01479 -0.00177 0.00655 0.00000 44 4XZ -0.00180 0.00000 0.00000 0.00000 0.00231 45 4YZ -0.02749 0.00000 0.00000 0.00000 0.01112 46 4 C 1S 0.00000 0.00853 -0.05446 -0.11259 0.00000 47 2S 0.00000 -0.01847 0.06567 0.13588 0.00000 48 2PX 0.00000 -0.18779 -0.10488 -0.06026 -0.00001 49 2PY 0.00000 0.11345 -0.06560 -0.00845 0.00001 50 2PZ 0.13680 0.00001 0.00001 0.00000 -0.19171 51 3S 0.00000 -0.03760 0.89687 1.78397 0.00002 52 3PX 0.00000 -0.10310 -0.33817 -0.21388 -0.00004 53 3PY 0.00000 0.04727 -0.27558 -0.01792 0.00001 54 3PZ 0.05047 0.00000 0.00002 0.00000 -0.45934 55 4XX 0.00000 0.01086 -0.00215 -0.00759 0.00000 56 4YY 0.00000 -0.00179 -0.00195 -0.01009 0.00000 57 4ZZ 0.00000 -0.00621 -0.00872 -0.00840 0.00000 58 4XY 0.00000 -0.01680 0.00782 0.00348 0.00000 59 4XZ -0.00827 0.00000 0.00000 0.00000 -0.00675 60 4YZ -0.01457 0.00000 0.00000 0.00000 -0.00530 61 5 H 1S 0.00001 0.15580 -0.02404 0.01850 0.00000 62 2S 0.00000 0.16337 -0.45515 0.81760 -0.00004 63 6 H 1S -0.09278 -0.04537 -0.00145 0.01462 0.03357 64 2S -0.11296 -0.05065 -0.51238 0.72464 0.61629 65 7 H 1S 0.09277 -0.04539 -0.00145 0.01462 -0.03357 66 2S 0.11295 -0.05066 -0.51234 0.72467 -0.61625 67 8 H 1S 0.17235 -0.06101 0.00009 0.01435 0.06006 68 2S 0.19498 -0.07370 -0.68770 0.11985 0.76926 69 9 H 1S -0.17236 -0.06101 0.00009 0.01435 -0.06006 70 2S -0.19498 -0.07370 -0.68770 0.11987 -0.76922 71 10 H 1S -0.17235 -0.06101 0.00009 -0.01435 0.06006 72 2S -0.19498 -0.07370 -0.68768 -0.11989 0.76921 73 11 H 1S 0.17236 -0.06101 0.00009 -0.01435 -0.06006 74 2S 0.19498 -0.07370 -0.68769 -0.11986 -0.76926 75 12 H 1S 0.09278 -0.04537 -0.00145 -0.01462 0.03357 76 2S 0.11296 -0.05065 -0.51238 -0.72466 0.61629 77 13 H 1S -0.09277 -0.04538 -0.00145 -0.01462 -0.03357 78 2S -0.11295 -0.05066 -0.51235 -0.72466 -0.61628 79 14 H 1S 0.00000 0.15580 -0.02404 -0.01850 0.00000 80 2S 0.00000 0.16337 -0.45513 -0.81760 -0.00007 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14571 0.17077 0.18377 0.18477 0.18747 1 1 C 1S -0.01017 -0.03160 -0.02028 -0.09154 -0.00002 2 2S -0.00631 0.02226 0.01436 0.08970 0.00001 3 2PX -0.02832 -0.15247 0.04427 0.13190 0.00004 4 2PY 0.19858 0.19565 -0.17459 -0.03096 -0.00007 5 2PZ 0.00001 0.00002 -0.00008 -0.00004 0.29313 6 3S 0.28042 0.65470 0.32784 1.62253 0.00027 7 3PX -0.12550 -0.70360 0.08659 0.13087 0.00007 8 3PY 0.47969 0.67806 -0.74211 -0.26434 -0.00029 9 3PZ 0.00000 0.00005 -0.00020 -0.00014 0.96884 10 4XX 0.00612 0.00148 -0.01663 -0.00679 -0.00001 11 4YY -0.00511 0.00372 -0.00105 -0.01146 0.00000 12 4ZZ -0.00385 -0.01083 0.01153 -0.00312 0.00000 13 4XY -0.00666 -0.01337 0.00454 -0.00926 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00302 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01159 16 2 C 1S 0.05564 0.03719 0.09915 0.06442 0.00004 17 2S -0.03115 -0.04882 -0.11946 -0.06422 -0.00004 18 2PX 0.02024 -0.04055 0.07304 -0.06405 0.00003 19 2PY 0.18566 -0.00648 0.01300 0.07352 0.00000 20 2PZ 0.00002 0.00001 -0.00009 0.00001 0.01399 21 3S -1.13804 -0.47858 -1.59361 -1.24361 -0.00068 22 3PX 0.15450 -0.35029 0.16478 -0.25139 0.00010 23 3PY 0.31010 -0.39042 0.10881 0.37244 0.00001 24 3PZ 0.00007 0.00004 -0.00033 0.00003 -0.10255 25 4XX -0.01152 0.00288 0.01888 0.00075 0.00001 26 4YY 0.01964 0.01542 0.00013 -0.00091 0.00000 27 4ZZ 0.00767 -0.00706 -0.00001 0.01163 0.00000 28 4XY 0.00368 0.01342 -0.01226 0.00264 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01543 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01158 31 3 C 1S -0.05564 0.03719 -0.09923 0.06431 -0.00003 32 2S 0.03115 -0.04882 0.11954 -0.06409 0.00003 33 2PX 0.02024 0.04054 0.07296 0.06413 0.00004 34 2PY 0.18566 0.00648 0.01308 -0.07350 -0.00002 35 2PZ 0.00000 -0.00003 0.00009 0.00002 -0.01401 36 3S 1.13808 -0.47858 1.59500 -1.24178 0.00047 37 3PX 0.15450 0.35030 0.16450 0.25160 0.00014 38 3PY 0.31011 0.39042 0.10924 -0.37231 -0.00008 39 3PZ -0.00003 -0.00008 0.00031 0.00003 0.10250 40 4XX 0.01152 0.00288 -0.01888 0.00073 0.00000 41 4YY -0.01964 0.01542 -0.00013 -0.00091 0.00000 42 4ZZ -0.00767 -0.00706 -0.00001 0.01163 0.00000 43 4XY -0.00368 0.01342 0.01226 0.00265 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01543 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01158 46 4 C 1S 0.01017 -0.03160 0.02038 -0.09152 0.00000 47 2S 0.00631 0.02226 -0.01446 0.08969 0.00000 48 2PX -0.02833 0.15247 0.04443 -0.13184 0.00000 49 2PY 0.19858 -0.19564 -0.17463 0.03076 -0.00003 50 2PZ 0.00001 -0.00001 0.00008 0.00002 -0.29311 51 3S -0.28042 0.65469 -0.32967 1.62216 -0.00001 52 3PX -0.12553 0.70360 0.08677 -0.13078 -0.00003 53 3PY 0.47969 -0.67802 -0.74241 0.26350 -0.00013 54 3PZ 0.00002 -0.00004 0.00021 0.00005 -0.96875 55 4XX -0.00612 0.00148 0.01664 -0.00677 0.00000 56 4YY 0.00511 0.00372 0.00106 -0.01146 0.00000 57 4ZZ 0.00385 -0.01083 -0.01152 -0.00314 0.00000 58 4XY 0.00666 -0.01337 -0.00453 -0.00926 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00302 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01159 61 5 H 1S 0.03108 0.08296 -0.08722 0.00158 -0.00003 62 2S 0.56130 1.04997 -0.95766 -0.95647 -0.00036 63 6 H 1S -0.02437 -0.04167 0.04457 -0.02294 -0.07223 64 2S -0.50037 -0.65203 0.40515 -0.51468 -1.08420 65 7 H 1S -0.02437 -0.04167 0.04452 -0.02296 0.07225 66 2S -0.50045 -0.65207 0.40470 -0.51493 1.08429 67 8 H 1S 0.04718 -0.00151 0.00041 0.03944 -0.05542 68 2S 0.78963 0.02609 0.66720 0.66178 -0.09429 69 9 H 1S 0.04719 -0.00150 0.00036 0.03943 0.05542 70 2S 0.78976 0.02616 0.66651 0.66181 0.09480 71 10 H 1S -0.04719 -0.00150 -0.00045 0.03943 0.05543 72 2S -0.78971 0.02620 -0.66792 0.66097 0.09446 73 11 H 1S -0.04718 -0.00151 -0.00040 0.03944 -0.05542 74 2S -0.78973 0.02605 -0.66728 0.66110 -0.09473 75 12 H 1S 0.02437 -0.04166 -0.04455 -0.02301 0.07222 76 2S 0.50037 -0.65196 -0.40463 -0.51533 1.08407 77 13 H 1S 0.02437 -0.04167 -0.04449 -0.02300 -0.07225 78 2S 0.50045 -0.65211 -0.40407 -0.51519 -1.08424 79 14 H 1S -0.03109 0.08296 0.08722 0.00168 0.00002 80 2S -0.56132 1.04994 0.95876 -0.95538 0.00012 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19848 0.19889 0.24711 0.25720 0.26292 1 1 C 1S 0.00001 -0.00001 -0.05175 -0.03451 0.00760 2 2S -0.00001 0.00000 0.05801 -0.01086 -0.03100 3 2PX -0.00001 0.00000 -0.21965 -0.07219 0.18968 4 2PY 0.00007 -0.00002 0.03518 -0.23260 0.07463 5 2PZ 0.03358 0.20309 -0.00001 -0.00003 -0.00003 6 3S -0.00009 0.00013 0.77589 1.04653 -0.01925 7 3PX 0.00000 -0.00005 -1.19561 -0.96930 0.41545 8 3PY 0.00023 -0.00008 0.05838 -0.76167 0.68490 9 3PZ 0.39453 0.93519 0.00001 -0.00012 -0.00005 10 4XX 0.00001 0.00000 -0.03267 -0.00713 -0.00021 11 4YY 0.00000 0.00000 0.01653 0.00430 0.01735 12 4ZZ 0.00000 0.00000 0.00774 -0.00061 -0.01712 13 4XY 0.00000 0.00000 -0.00636 -0.02138 0.01322 14 4XZ 0.02197 0.00838 0.00000 0.00000 0.00000 15 4YZ 0.00634 -0.01196 0.00000 0.00000 0.00000 16 2 C 1S -0.00003 0.00001 0.08722 0.03342 0.02910 17 2S 0.00003 0.00000 -0.06286 -0.01472 -0.00187 18 2PX -0.00002 -0.00001 -0.12512 -0.20522 0.30779 19 2PY 0.00002 0.00001 -0.23990 -0.13982 -0.17057 20 2PZ -0.31030 -0.18049 -0.00003 0.00002 0.00000 21 3S 0.00050 -0.00013 -1.83626 -0.75187 -0.74347 22 3PX -0.00008 -0.00008 -0.05553 -1.25065 1.46892 23 3PY 0.00005 -0.00004 -1.10121 -0.92789 -1.02660 24 3PZ -1.32910 -0.68647 -0.00012 0.00006 -0.00002 25 4XX -0.00001 0.00000 0.01771 0.00513 -0.00979 26 4YY 0.00000 0.00000 0.00087 0.01482 0.01970 27 4ZZ 0.00000 0.00000 -0.00891 -0.01203 -0.00632 28 4XY 0.00000 0.00000 -0.00081 0.00581 -0.02363 29 4XZ -0.01354 0.02194 0.00000 0.00000 0.00000 30 4YZ 0.00143 -0.01294 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00001 -0.08722 0.03342 -0.02911 32 2S -0.00004 -0.00001 0.06286 -0.01472 0.00187 33 2PX -0.00001 0.00001 -0.12512 0.20527 0.30776 34 2PY 0.00002 0.00000 -0.23991 0.13979 -0.17058 35 2PZ 0.31056 -0.18005 0.00002 0.00001 0.00000 36 3S -0.00053 -0.00013 1.83626 -0.75176 0.74363 37 3PX 0.00000 0.00011 -0.05553 1.25088 1.46869 38 3PY 0.00009 0.00003 -1.10123 0.92773 -1.02675 39 3PZ 1.33008 -0.68460 0.00010 0.00002 -0.00001 40 4XX 0.00001 0.00000 -0.01771 0.00513 0.00979 41 4YY 0.00000 0.00000 -0.00087 0.01482 -0.01970 42 4ZZ 0.00000 0.00000 0.00891 -0.01203 0.00632 43 4XY 0.00000 0.00000 0.00081 0.00582 0.02363 44 4XZ -0.01351 -0.02196 0.00000 0.00000 0.00000 45 4YZ 0.00141 0.01294 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 -0.00001 0.05175 -0.03451 -0.00759 47 2S 0.00001 0.00000 -0.05801 -0.01085 0.03100 48 2PX 0.00001 0.00001 -0.21965 0.07222 0.18967 49 2PY 0.00005 0.00003 0.03518 0.23262 0.07460 50 2PZ -0.03387 0.20307 0.00001 -0.00002 0.00001 51 3S 0.00014 0.00013 -0.77591 1.04652 0.01903 52 3PX 0.00008 0.00008 -1.19563 0.96935 0.41526 53 3PY 0.00018 0.00011 0.05837 0.76181 0.68476 54 3PZ -0.39584 0.93472 0.00001 -0.00008 0.00002 55 4XX -0.00001 0.00000 0.03267 -0.00712 0.00022 56 4YY 0.00000 0.00000 -0.01653 0.00430 -0.01735 57 4ZZ 0.00000 0.00000 -0.00774 -0.00061 0.01712 58 4XY 0.00000 0.00000 0.00636 -0.02139 -0.01321 59 4XZ 0.02198 -0.00835 0.00000 0.00000 0.00000 60 4YZ 0.00633 0.01197 0.00000 0.00000 0.00000 61 5 H 1S 0.00003 0.00001 0.01108 0.05792 -0.03303 62 2S 0.00033 0.00001 0.61950 -0.32090 -0.08843 63 6 H 1S 0.03438 -0.05864 0.04716 0.02080 -0.02580 64 2S -0.17345 -0.90460 -0.13789 0.40269 -0.41289 65 7 H 1S -0.03441 0.05864 0.04716 0.02079 -0.02581 66 2S 0.17314 0.90454 -0.13798 0.40253 -0.41309 67 8 H 1S 0.02972 0.05133 -0.04206 -0.03813 -0.01818 68 2S 1.16624 0.71641 -0.19166 -0.44840 -0.26207 69 9 H 1S -0.02972 -0.05133 -0.04207 -0.03813 -0.01819 70 2S -1.16655 -0.71640 -0.19185 -0.44826 -0.26209 71 10 H 1S -0.02980 0.05128 0.04206 -0.03813 0.01819 72 2S -1.16728 0.71476 0.19167 -0.44832 0.26212 73 11 H 1S 0.02979 -0.05129 0.04207 -0.03813 0.01820 74 2S 1.16754 -0.71472 0.19186 -0.44824 0.26217 75 12 H 1S -0.03430 -0.05869 -0.04716 0.02080 0.02580 76 2S 0.17467 -0.90440 0.13792 0.40275 0.41287 77 13 H 1S 0.03432 0.05869 -0.04716 0.02079 0.02580 78 2S -0.17446 0.90445 0.13797 0.40263 0.41298 79 14 H 1S -0.00002 0.00000 -0.01108 0.05792 0.03302 80 2S -0.00019 -0.00006 -0.61953 -0.32088 0.08850 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49726 0.50475 0.55519 0.55638 0.55693 1 1 C 1S 0.00567 0.01082 0.00000 -0.00084 0.00000 2 2S 0.12743 -0.04184 -0.00004 -0.05023 -0.00008 3 2PX -0.50776 -0.03039 0.00007 0.08441 0.00014 4 2PY -0.00414 -0.38063 -0.00005 -0.07080 -0.00012 5 2PZ 0.00001 -0.00002 -0.27800 -0.00054 0.48670 6 3S -0.31059 0.43042 0.00022 0.28883 0.00044 7 3PX 0.90277 0.17364 -0.00015 -0.19038 -0.00032 8 3PY 0.05998 0.68932 0.00023 0.31643 0.00051 9 3PZ -0.00001 0.00003 0.51681 0.00105 -0.94903 10 4XX 0.00843 0.08178 -0.00001 -0.00822 -0.00002 11 4YY 0.00394 0.00133 0.00002 0.01368 0.00001 12 4ZZ 0.01506 -0.06389 -0.00002 -0.01148 0.00000 13 4XY 0.06071 0.00020 0.00002 0.02441 0.00004 14 4XZ 0.00000 0.00000 -0.02782 0.00001 0.01071 15 4YZ 0.00000 0.00001 -0.05684 -0.00007 0.07582 16 2 C 1S 0.01290 0.00053 0.00001 0.00835 0.00001 17 2S -0.11738 0.00052 0.00006 0.06870 0.00009 18 2PX 0.30239 0.40827 -0.00016 -0.17478 -0.00025 19 2PY 0.00969 0.15269 0.00050 0.58869 0.00089 20 2PZ 0.00000 0.00000 -0.23631 0.00000 0.13981 21 3S 0.88493 0.15605 0.00026 0.31693 0.00052 22 3PX -0.24870 -0.55923 0.00014 0.14826 0.00020 23 3PY 0.17798 -0.46096 -0.00098 -1.18375 -0.00180 24 3PZ 0.00001 0.00000 0.37814 -0.00027 -0.05071 25 4XX 0.09561 0.01972 0.00005 0.05716 0.00009 26 4YY -0.01705 -0.00123 0.00003 0.04292 0.00007 27 4ZZ -0.05330 -0.01472 -0.00005 -0.05990 -0.00009 28 4XY 0.01294 0.04345 -0.00006 -0.06622 -0.00010 29 4XZ 0.00000 0.00000 0.00430 0.00005 -0.03626 30 4YZ 0.00000 0.00000 0.08196 -0.00002 -0.03347 31 3 C 1S -0.01290 0.00053 0.00001 0.00835 0.00001 32 2S 0.11738 0.00054 0.00005 0.06871 0.00012 33 2PX 0.30246 -0.40823 0.00015 0.17479 0.00028 34 2PY 0.00971 -0.15269 -0.00048 -0.58870 -0.00092 35 2PZ 0.00000 0.00000 -0.23628 0.00041 -0.13985 36 3S -0.88496 0.15589 0.00026 0.31692 0.00046 37 3PX -0.24880 0.55919 -0.00012 -0.14826 -0.00025 38 3PY 0.17791 0.46101 0.00097 1.18377 0.00184 39 3PZ -0.00001 0.00002 0.37813 -0.00038 0.05076 40 4XX -0.09561 0.01971 0.00004 0.05716 0.00009 41 4YY 0.01705 -0.00122 0.00004 0.04292 0.00007 42 4ZZ 0.05330 -0.01471 -0.00005 -0.05991 -0.00009 43 4XY -0.01295 0.04345 -0.00006 -0.06622 -0.00010 44 4XZ 0.00000 0.00000 -0.00429 0.00006 -0.03626 45 4YZ 0.00000 0.00000 -0.08196 0.00012 -0.03349 46 4 C 1S -0.00567 0.01082 0.00000 -0.00084 0.00000 47 2S -0.12742 -0.04186 -0.00004 -0.05023 -0.00007 48 2PX -0.50775 0.03031 -0.00009 -0.08440 -0.00013 49 2PY -0.00420 0.38063 0.00004 0.07080 0.00013 50 2PZ 0.00001 0.00000 -0.27791 0.00096 -0.48676 51 3S 0.31052 0.43047 0.00023 0.28886 0.00044 52 3PX 0.90279 -0.17348 0.00019 0.19038 0.00029 53 3PY 0.06009 -0.68931 -0.00023 -0.31644 -0.00052 54 3PZ -0.00001 -0.00001 0.51664 -0.00188 0.94914 55 4XX -0.00844 0.08178 -0.00001 -0.00822 -0.00001 56 4YY -0.00394 0.00133 0.00002 0.01368 0.00003 57 4ZZ -0.01505 -0.06390 -0.00001 -0.01148 -0.00002 58 4XY -0.06071 0.00019 0.00002 0.02441 0.00004 59 4XZ 0.00000 0.00000 0.02782 -0.00004 0.01071 60 4YZ 0.00000 0.00000 0.05683 -0.00016 0.07583 61 5 H 1S -0.23455 0.15284 -0.00009 -0.13039 -0.00022 62 2S 0.07543 -0.08040 0.00009 0.11004 0.00017 63 6 H 1S 0.01665 -0.19912 -0.24859 0.02441 0.29495 64 2S -0.02351 -0.07179 -0.03724 -0.10602 0.09834 65 7 H 1S 0.01666 -0.19914 0.24862 0.02489 -0.29485 66 2S -0.02350 -0.07181 0.03708 -0.10582 -0.09865 67 8 H 1S -0.13978 -0.02606 -0.32913 -0.17045 0.13850 68 2S 0.04883 -0.08049 0.02974 -0.11724 -0.10658 69 9 H 1S -0.13978 -0.02605 0.32885 -0.17057 -0.13903 70 2S 0.04884 -0.08048 -0.02993 -0.11751 0.10620 71 10 H 1S 0.13979 -0.02604 -0.32911 -0.17002 -0.13908 72 2S -0.04882 -0.08051 0.02972 -0.11758 0.10622 73 11 H 1S 0.13978 -0.02602 0.32883 -0.17100 0.13856 74 2S -0.04882 -0.08049 -0.02991 -0.11718 -0.10657 75 12 H 1S -0.01662 -0.19913 -0.24853 0.02530 -0.29492 76 2S 0.02351 -0.07178 -0.03722 -0.10573 -0.09867 77 13 H 1S -0.01663 -0.19914 0.24857 0.02398 0.29498 78 2S 0.02351 -0.07181 0.03706 -0.10612 0.09834 79 14 H 1S 0.23453 0.15288 -0.00010 -0.13039 -0.00019 80 2S -0.07541 -0.08042 0.00009 0.11004 0.00017 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62251 0.65416 0.65419 0.69752 0.76382 1 1 C 1S -0.01532 -0.03785 0.00096 -0.00535 -0.03519 2 2S 0.13890 0.22215 -0.00563 0.01130 0.03131 3 2PX -0.23906 -0.64293 0.01625 -0.10269 -0.25571 4 2PY -0.57053 -0.24708 0.00630 0.01925 0.22649 5 2PZ 0.00001 -0.01329 -0.52427 -0.00001 -0.00003 6 3S -0.13810 -0.25173 0.00642 -0.08131 -0.38268 7 3PX 0.23974 1.09410 -0.02767 0.19239 1.29979 8 3PY 1.25411 0.39574 -0.01010 -0.27741 -0.34730 9 3PZ -0.00001 0.03140 1.23900 0.00003 0.00010 10 4XX 0.02732 -0.02750 0.00070 -0.02214 -0.03532 11 4YY 0.03815 -0.00655 0.00017 -0.00184 -0.03007 12 4ZZ -0.05093 0.02801 -0.00072 0.00652 0.02180 13 4XY -0.05107 -0.00196 0.00004 -0.02510 -0.03309 14 4XZ 0.00000 0.00084 0.03307 0.00000 0.00001 15 4YZ 0.00002 -0.00150 -0.05893 0.00000 0.00000 16 2 C 1S 0.03843 0.03363 -0.00085 0.03990 -0.00607 17 2S -0.05189 -0.17506 0.00444 -0.35517 -0.11169 18 2PX -0.18867 -0.37750 0.00957 0.34128 -0.59586 19 2PY 0.03867 -0.07459 0.00189 -0.65715 -0.27059 20 2PZ -0.00001 0.01038 0.40971 -0.00002 0.00010 21 3S -0.41348 0.60432 -0.01537 1.21105 0.53010 22 3PX 0.76290 0.56289 -0.01429 -0.97422 1.20591 23 3PY -0.57339 0.30288 -0.00769 1.66072 0.66999 24 3PZ -0.00002 -0.02220 -0.87651 0.00006 -0.00026 25 4XX 0.03040 0.04381 -0.00111 0.01285 0.03098 26 4YY 0.00983 0.00823 -0.00021 0.00634 -0.04379 27 4ZZ -0.01806 -0.03615 0.00091 -0.00580 0.00878 28 4XY 0.04732 0.05041 -0.00127 -0.06435 0.02620 29 4XZ 0.00000 0.00047 0.01860 0.00000 0.00000 30 4YZ 0.00000 -0.00164 -0.06479 0.00000 0.00000 31 3 C 1S -0.03844 0.03363 -0.00085 -0.03990 0.00607 32 2S 0.05190 -0.17505 0.00443 0.35517 0.11170 33 2PX -0.18868 0.37749 -0.00960 0.34127 -0.59587 34 2PY 0.03865 0.07459 -0.00188 -0.65714 -0.27059 35 2PZ 0.00000 0.01037 0.40971 0.00001 -0.00010 36 3S 0.41349 0.60433 -0.01531 -1.21107 -0.53014 37 3PX 0.76290 -0.56285 0.01437 -0.97419 1.20595 38 3PY -0.57336 -0.30288 0.00764 1.66072 0.67001 39 3PZ 0.00002 -0.02219 -0.87651 -0.00004 0.00027 40 4XX -0.03040 0.04381 -0.00111 -0.01285 -0.03098 41 4YY -0.00983 0.00823 -0.00021 -0.00634 0.04379 42 4ZZ 0.01806 -0.03615 0.00092 0.00580 -0.00878 43 4XY -0.04732 0.05041 -0.00127 0.06435 -0.02620 44 4XZ 0.00000 -0.00047 -0.01860 0.00000 0.00000 45 4YZ 0.00000 0.00164 0.06479 0.00000 0.00000 46 4 C 1S 0.01532 -0.03785 0.00096 0.00535 0.03519 47 2S -0.13891 0.22215 -0.00564 -0.01131 -0.03131 48 2PX -0.23910 0.64291 -0.01628 -0.10270 -0.25571 49 2PY -0.57054 0.24707 -0.00630 0.01923 0.22647 50 2PZ 0.00001 -0.01329 -0.52426 0.00000 0.00006 51 3S 0.13810 -0.25171 0.00644 0.08135 0.38273 52 3PX 0.23978 -1.09408 0.02773 0.19241 1.29980 53 3PY 1.25410 -0.39569 0.01013 -0.27738 -0.34723 54 3PZ -0.00003 0.03141 1.23898 0.00002 -0.00019 55 4XX -0.02732 -0.02750 0.00070 0.02214 0.03532 56 4YY -0.03815 -0.00655 0.00017 0.00184 0.03006 57 4ZZ 0.05093 0.02801 -0.00071 -0.00652 -0.02180 58 4XY 0.05107 -0.00196 0.00005 0.02511 0.03309 59 4XZ 0.00000 -0.00084 -0.03307 0.00000 0.00001 60 4YZ 0.00001 0.00149 0.05893 0.00000 0.00000 61 5 H 1S 0.21553 -0.17293 0.00439 0.12757 -0.25227 62 2S 0.08405 -0.15074 0.00381 -0.11141 -0.64337 63 6 H 1S -0.18532 -0.06047 -0.12796 -0.02608 -0.19460 64 2S -0.20923 -0.18772 -0.29049 0.05682 -0.00024 65 7 H 1S -0.18537 -0.05391 0.13083 -0.02607 -0.19462 66 2S -0.20927 -0.17277 0.29961 0.05685 -0.00010 67 8 H 1S 0.05992 0.06788 0.16576 0.19234 -0.02997 68 2S 0.03051 0.14424 0.11285 0.32810 0.19342 69 9 H 1S 0.05990 0.05941 -0.16898 0.19235 -0.02995 70 2S 0.03049 0.13834 -0.12003 0.32812 0.19323 71 10 H 1S -0.05993 0.06787 0.16577 -0.19234 0.02996 72 2S -0.03052 0.14423 0.11286 -0.32810 -0.19343 73 11 H 1S -0.05991 0.05940 -0.16898 -0.19236 0.02995 74 2S -0.03050 0.13833 -0.12002 -0.32813 -0.19323 75 12 H 1S 0.18533 -0.06046 -0.12794 0.02607 0.19460 76 2S 0.20925 -0.18771 -0.29047 -0.05684 0.00026 77 13 H 1S 0.18535 -0.05390 0.13084 0.02607 0.19463 78 2S 0.20925 -0.17276 0.29963 -0.05683 0.00010 79 14 H 1S -0.21552 -0.17295 0.00438 -0.12757 0.25225 80 2S -0.08403 -0.15074 0.00381 0.11140 0.64336 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.79334 0.85937 0.86079 0.89376 0.90567 1 1 C 1S -0.00001 0.01078 -0.00001 -0.04082 -0.00605 2 2S 0.00000 -0.11877 0.00015 0.07983 -0.08270 3 2PX -0.00001 -0.37006 0.00041 -0.03130 0.21574 4 2PY 0.00000 0.51128 -0.00056 0.35498 -0.54030 5 2PZ 0.38076 -0.00045 -0.44416 0.00003 -0.00015 6 3S -0.00009 1.04486 -0.00123 0.74568 0.16126 7 3PX 0.00016 0.26483 -0.00028 0.12952 -0.21862 8 3PY 0.00004 -1.51575 0.00168 -0.98372 0.73427 9 3PZ -1.20129 0.00050 0.60302 -0.00010 0.00025 10 4XX -0.00001 0.08447 -0.00009 0.06884 -0.08280 11 4YY 0.00000 -0.05752 0.00006 -0.04682 -0.03799 12 4ZZ 0.00000 -0.01115 0.00002 -0.01531 0.10190 13 4XY 0.00000 -0.03764 0.00005 0.05889 0.08852 14 4XZ -0.04649 0.00004 0.03990 0.00000 0.00003 15 4YZ -0.02254 0.00009 0.08126 0.00000 0.00000 16 2 C 1S 0.00000 0.01804 -0.00002 -0.01609 -0.01018 17 2S -0.00001 -0.00608 0.00001 0.18872 0.08506 18 2PX -0.00010 0.26488 -0.00030 0.15309 -0.10152 19 2PY -0.00002 0.37213 -0.00042 -0.22561 -0.16958 20 2PZ -0.76060 -0.00069 -0.58439 -0.00001 -0.00008 21 3S 0.00008 -0.34453 0.00039 -0.81013 0.05912 22 3PX 0.00023 -1.30664 0.00149 -0.97243 -0.09381 23 3PY 0.00004 -0.77868 0.00089 -0.14190 0.49954 24 3PZ 2.20587 0.00115 0.92531 0.00004 0.00014 25 4XX 0.00001 -0.05215 0.00006 0.04294 0.02719 26 4YY -0.00001 0.03587 -0.00004 0.04125 -0.04962 27 4ZZ 0.00000 0.01073 -0.00002 -0.07480 0.02977 28 4XY 0.00000 0.05047 -0.00006 0.03130 -0.03247 29 4XZ 0.02555 -0.00003 -0.02853 0.00000 -0.00002 30 4YZ 0.00812 -0.00010 -0.08975 0.00001 -0.00002 31 3 C 1S 0.00000 0.01804 -0.00002 -0.01608 0.01018 32 2S 0.00001 -0.00607 0.00001 0.18870 -0.08510 33 2PX -0.00006 -0.26489 0.00029 -0.15311 -0.10149 34 2PY -0.00003 -0.37212 0.00043 0.22559 -0.16962 35 2PZ 0.76060 -0.00067 -0.58439 0.00001 0.00008 36 3S -0.00005 -0.34455 0.00038 -0.81015 -0.05895 37 3PX 0.00011 1.30663 -0.00147 0.97239 -0.09402 38 3PY 0.00008 0.77867 -0.00091 0.14197 0.49949 39 3PZ -2.20587 0.00104 0.92533 -0.00002 -0.00013 40 4XX 0.00000 -0.05215 0.00006 0.04293 -0.02720 41 4YY 0.00001 0.03587 -0.00004 0.04126 0.04961 42 4ZZ 0.00000 0.01072 -0.00001 -0.07481 -0.02976 43 4XY 0.00000 0.05046 -0.00005 0.03131 0.03246 44 4XZ 0.02555 0.00004 0.02854 0.00000 -0.00001 45 4YZ 0.00813 0.00010 0.08975 -0.00001 -0.00002 46 4 C 1S 0.00001 0.01078 -0.00001 -0.04082 0.00606 47 2S 0.00000 -0.11876 0.00014 0.07984 0.08267 48 2PX -0.00004 0.37007 -0.00043 0.03136 0.21575 49 2PY 0.00004 -0.51130 0.00058 -0.35511 -0.54019 50 2PZ -0.38076 -0.00050 -0.44417 0.00000 0.00011 51 3S 0.00003 1.04484 -0.00121 0.74565 -0.16140 52 3PX 0.00020 -0.26489 0.00031 -0.12963 -0.21861 53 3PY -0.00008 1.51580 -0.00172 0.98391 0.73401 54 3PZ 1.20128 0.00064 0.60302 -0.00003 -0.00019 55 4XX 0.00000 0.08447 -0.00010 0.06885 0.08278 56 4YY 0.00001 -0.05752 0.00006 -0.04681 0.03800 57 4ZZ 0.00000 -0.01116 0.00002 -0.01533 -0.10189 58 4XY 0.00000 -0.03764 0.00004 0.05887 -0.08853 59 4XZ -0.04649 -0.00005 -0.03990 0.00000 0.00001 60 4YZ -0.02255 -0.00010 -0.08126 0.00000 0.00001 61 5 H 1S -0.00003 0.24543 -0.00029 -0.37948 -0.58453 62 2S -0.00010 -1.13874 0.00132 -0.34204 1.02999 63 6 H 1S -0.13052 0.00243 0.26767 -0.30910 0.26115 64 2S 0.60625 0.47642 -0.63046 0.35372 -0.60987 65 7 H 1S 0.13045 0.00180 -0.26767 -0.30911 0.26102 66 2S -0.60623 0.47782 0.62937 0.35371 -0.60952 67 8 H 1S 0.07440 0.22220 0.26994 -0.37499 -0.00275 68 2S -0.86983 -0.41921 -0.86738 0.22871 0.23305 69 9 H 1S -0.07443 0.22161 -0.27045 -0.37495 -0.00287 70 2S 0.86989 -0.41718 0.86834 0.22870 0.23333 71 10 H 1S -0.07440 0.22219 0.26994 -0.37500 0.00284 72 2S 0.86983 -0.41916 -0.86739 0.22871 -0.23310 73 11 H 1S 0.07442 0.22159 -0.27046 -0.37495 0.00295 74 2S -0.86988 -0.41721 0.86836 0.22865 -0.23338 75 12 H 1S 0.13052 0.00242 0.26767 -0.30916 -0.26106 76 2S -0.60625 0.47642 -0.63046 0.35384 0.60974 77 13 H 1S -0.13045 0.00178 -0.26767 -0.30919 -0.26093 78 2S 0.60622 0.47788 0.62936 0.35387 0.60940 79 14 H 1S 0.00004 0.24543 -0.00029 -0.37935 0.58458 80 2S 0.00012 -1.13878 0.00132 -0.34231 -1.02987 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91396 0.92343 0.92616 0.95353 0.96632 1 1 C 1S 0.00000 0.00000 -0.00643 0.02527 0.01912 2 2S 0.00001 0.00002 0.05067 -0.45073 -0.79299 3 2PX -0.00006 0.00000 -0.04260 -0.07616 -0.37294 4 2PY 0.00015 0.00001 0.22497 -0.03884 -0.05145 5 2PZ -0.52651 0.35007 -0.00005 -0.00002 0.00002 6 3S 0.00000 -0.00008 -0.84988 0.97940 1.54483 7 3PX 0.00008 0.00001 0.23010 0.02344 0.80046 8 3PY -0.00027 0.00004 0.35929 0.04826 0.06277 9 3PZ 0.84879 -0.51245 0.00012 0.00003 -0.00005 10 4XX 0.00001 0.00001 0.00854 0.00265 -0.10349 11 4YY -0.00001 0.00003 0.09419 0.01404 -0.03757 12 4ZZ 0.00000 -0.00004 -0.12422 -0.05119 0.02322 13 4XY -0.00001 -0.00001 -0.11331 -0.01552 -0.04788 14 4XZ 0.04430 -0.00465 -0.00002 0.00000 0.00000 15 4YZ 0.11594 -0.12854 0.00005 0.00001 -0.00001 16 2 C 1S 0.00000 0.00000 -0.01505 -0.02625 0.00274 17 2S -0.00003 0.00002 -0.05916 0.80103 -0.30359 18 2PX 0.00003 -0.00003 -0.35354 -0.04203 -0.13966 19 2PY 0.00005 -0.00001 -0.10038 -0.35779 0.16578 20 2PZ -0.37129 -0.34607 0.00004 -0.00001 0.00000 21 3S 0.00002 0.00002 0.74656 -2.01846 0.71709 22 3PX -0.00003 0.00008 1.22391 0.09865 0.48303 23 3PY -0.00010 -0.00001 0.28347 0.41941 -0.28899 24 3PZ 0.76858 0.57808 -0.00008 0.00002 0.00000 25 4XX -0.00001 0.00001 -0.00808 0.08217 -0.08253 26 4YY 0.00001 0.00001 0.03178 0.01038 0.00713 27 4ZZ -0.00001 -0.00001 -0.03080 -0.01785 0.02933 28 4XY 0.00001 -0.00001 -0.04431 0.00319 -0.01741 29 4XZ -0.05524 0.06390 0.00000 0.00000 0.00000 30 4YZ -0.07495 -0.11704 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.01505 0.02625 -0.00274 32 2S 0.00004 0.00000 -0.05917 -0.80105 0.30364 33 2PX 0.00002 0.00002 0.35354 -0.04203 -0.13964 34 2PY 0.00004 0.00000 0.10036 -0.35780 0.16581 35 2PZ 0.37134 -0.34601 0.00004 0.00000 0.00000 36 3S -0.00007 0.00007 0.74656 2.01849 -0.71714 37 3PX 0.00002 -0.00006 -1.22391 0.09866 0.48294 38 3PY -0.00008 0.00002 -0.28342 0.41943 -0.28905 39 3PZ -0.76866 0.57796 -0.00008 -0.00001 0.00000 40 4XX 0.00001 0.00000 -0.00808 -0.08217 0.08253 41 4YY -0.00001 0.00000 0.03179 -0.01038 -0.00713 42 4ZZ 0.00001 0.00000 -0.03080 0.01785 -0.02933 43 4XY -0.00001 0.00000 -0.04431 -0.00318 0.01741 44 4XZ -0.05523 -0.06391 0.00000 0.00000 0.00000 45 4YZ -0.07497 0.11703 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00643 -0.02527 -0.01912 47 2S -0.00002 0.00002 0.05065 0.45076 0.79296 48 2PX -0.00004 0.00002 0.04264 -0.07617 -0.37292 49 2PY 0.00013 -0.00003 -0.22498 -0.03886 -0.05145 50 2PZ 0.52644 0.35016 -0.00003 0.00001 0.00000 51 3S 0.00005 -0.00006 -0.84982 -0.97944 -1.54483 52 3PX 0.00005 -0.00003 -0.23011 0.02345 0.80044 53 3PY -0.00018 0.00000 -0.35928 0.04829 0.06273 54 3PZ -0.84870 -0.51259 0.00007 -0.00001 0.00000 55 4XX -0.00001 0.00001 0.00855 -0.00265 0.10348 56 4YY 0.00000 0.00002 0.09419 -0.01404 0.03758 57 4ZZ 0.00001 -0.00002 -0.12422 0.05119 -0.02322 58 4XY 0.00002 -0.00001 -0.11332 0.01552 0.04788 59 4XZ 0.04430 0.00465 0.00000 0.00000 0.00000 60 4YZ 0.11592 0.12856 -0.00002 0.00000 -0.00001 61 5 H 1S 0.00009 0.00007 0.57571 0.30421 0.25549 62 2S -0.00021 -0.00009 -0.52572 -0.43725 -0.84763 63 6 H 1S 0.38759 -0.43258 -0.33172 0.11284 0.36677 64 2S -0.95712 0.74782 0.30492 -0.23655 -0.70006 65 7 H 1S -0.38766 0.43247 -0.33188 0.11279 0.36682 66 2S 0.95735 -0.74769 0.30520 -0.23647 -0.70014 67 8 H 1S 0.25753 0.33312 -0.11615 -0.41595 0.19737 68 2S -0.74618 -0.73182 0.09881 0.91316 -0.45108 69 9 H 1S -0.25749 -0.33318 -0.11609 -0.41595 0.19734 70 2S 0.74606 0.73187 0.09865 0.91317 -0.45104 71 10 H 1S -0.25757 0.33309 -0.11613 0.41595 -0.19739 72 2S 0.74628 -0.73172 0.09878 -0.91318 0.45112 73 11 H 1S 0.25755 -0.33313 -0.11608 0.41596 -0.19738 74 2S -0.74617 0.73172 0.09861 -0.91320 0.45112 75 12 H 1S -0.38750 -0.43264 -0.33173 -0.11284 -0.36677 76 2S 0.95699 0.74798 0.30497 0.23656 0.70005 77 13 H 1S 0.38761 0.43255 -0.33183 -0.11282 -0.36680 78 2S -0.95723 -0.74787 0.30514 0.23653 0.70009 79 14 H 1S -0.00011 0.00007 0.57576 -0.30423 -0.25543 80 2S 0.00021 -0.00010 -0.52579 0.43726 0.84759 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.98924 1.01801 1.02430 1.36278 1.43476 1 1 C 1S -0.03238 -0.02948 0.00001 -0.08760 0.00001 2 2S 0.51226 -1.11505 0.00019 -1.32254 0.00015 3 2PX 0.31431 -0.05800 0.00001 0.22726 -0.00001 4 2PY 0.05387 0.00561 0.00001 -0.04018 0.00000 5 2PZ 0.00000 0.00002 0.08867 -0.00001 -0.07177 6 3S -1.47036 2.38622 -0.00040 3.71363 -0.00053 7 3PX -0.34238 0.50976 -0.00010 -0.85774 0.00011 8 3PY 0.04550 0.07255 -0.00007 0.18228 0.00004 9 3PZ 0.00002 0.00008 0.66549 0.00008 -0.17498 10 4XX 0.02772 -0.09617 0.00002 -0.07642 0.00000 11 4YY 0.00396 -0.06230 0.00004 -0.01275 -0.00003 12 4ZZ 0.00700 -0.03048 -0.00003 -0.07455 0.00005 13 4XY -0.01130 -0.03663 -0.00001 0.00969 0.00002 14 4XZ 0.00000 0.00002 0.14492 -0.00002 -0.40807 15 4YZ 0.00000 -0.00002 -0.10478 0.00001 0.03101 16 2 C 1S 0.00326 -0.03430 0.00001 -0.03816 -0.00001 17 2S -0.69570 -0.90200 0.00017 -0.65127 -0.00014 18 2PX -0.06547 -0.00508 0.00001 0.15124 0.00002 19 2PY 0.20188 -0.03941 -0.00001 0.03779 0.00000 20 2PZ 0.00001 -0.00001 0.04058 0.00001 0.00627 21 3S 1.57351 1.51707 -0.00029 1.33062 0.00045 22 3PX 0.28222 -0.02486 -0.00004 -1.74963 0.00012 23 3PY -0.32264 -0.24957 0.00010 -0.14353 -0.00002 24 3PZ -0.00002 -0.00016 -1.20007 -0.00009 0.09671 25 4XX -0.08098 -0.09335 0.00002 -0.04066 0.00000 26 4YY -0.06099 -0.07165 0.00002 -0.02424 0.00000 27 4ZZ 0.04759 -0.00824 0.00000 -0.02821 -0.00001 28 4XY 0.03149 0.00172 0.00000 -0.02775 0.00000 29 4XZ 0.00000 -0.00002 -0.09778 0.00001 0.49135 30 4YZ -0.00001 -0.00003 -0.16815 0.00000 -0.08698 31 3 C 1S 0.00326 -0.03430 0.00000 0.03817 -0.00001 32 2S -0.69564 -0.90200 0.00012 0.65137 -0.00014 33 2PX 0.06545 0.00508 0.00002 0.15125 -0.00003 34 2PY -0.20186 0.03942 -0.00001 0.03778 0.00000 35 2PZ 0.00000 -0.00002 -0.04058 -0.00001 0.00627 36 3S 1.57335 1.51709 -0.00018 -1.33090 0.00037 37 3PX -0.28218 0.02487 -0.00006 -1.74952 -0.00001 38 3PY 0.32261 0.24956 -0.00002 -0.14352 0.00004 39 3PZ 0.00001 0.00020 1.20008 0.00012 0.09670 40 4XX -0.08097 -0.09335 0.00001 0.04066 -0.00002 41 4YY -0.06099 -0.07165 0.00001 0.02426 -0.00001 42 4ZZ 0.04759 -0.00824 0.00000 0.02821 0.00002 43 4XY 0.03149 0.00172 -0.00001 0.02775 0.00001 44 4XZ 0.00000 -0.00001 -0.09778 -0.00001 -0.49135 45 4YZ 0.00000 -0.00002 -0.16815 0.00000 0.08697 46 4 C 1S -0.03238 -0.02948 0.00000 0.08759 0.00001 47 2S 0.51231 -1.11505 0.00014 1.32245 0.00007 48 2PX -0.31433 0.05800 0.00000 0.22725 0.00000 49 2PY -0.05388 -0.00560 0.00001 -0.04017 0.00000 50 2PZ 0.00001 -0.00001 -0.08867 0.00000 -0.07177 51 3S -1.47045 2.38622 -0.00033 -3.71330 -0.00027 52 3PX 0.34246 -0.50976 0.00003 -0.85769 -0.00005 53 3PY -0.04549 -0.07257 -0.00004 0.18232 -0.00003 54 3PZ -0.00001 -0.00010 -0.66549 -0.00004 -0.17498 55 4XX 0.02773 -0.09617 0.00001 0.07643 0.00001 56 4YY 0.00397 -0.06231 0.00000 0.01273 -0.00001 57 4ZZ 0.00699 -0.03048 0.00001 0.07455 0.00001 58 4XY -0.01130 -0.03663 0.00001 -0.00969 0.00001 59 4XZ 0.00000 0.00002 0.14492 0.00001 0.40807 60 4YZ 0.00000 -0.00001 -0.10477 0.00001 -0.03100 61 5 H 1S -0.33779 -0.07917 0.00004 -0.23452 0.00003 62 2S 0.61321 -0.73863 0.00010 -0.08974 0.00004 63 6 H 1S -0.33360 -0.01956 -0.31566 -0.37077 0.12053 64 2S 0.54768 -0.62764 -0.00307 -0.50148 0.02086 65 7 H 1S -0.33360 -0.01945 0.31564 -0.37077 -0.12043 66 2S 0.54767 -0.62767 0.00333 -0.50141 -0.02076 67 8 H 1S 0.29667 -0.10658 0.49735 -0.18456 -0.03301 68 2S -0.74606 -0.44362 -0.09085 -0.34530 -0.01748 69 9 H 1S 0.29665 -0.10674 -0.49732 -0.18458 0.03292 70 2S -0.74605 -0.44355 0.09105 -0.34537 0.01737 71 10 H 1S 0.29663 -0.10673 -0.49731 0.18459 -0.03301 72 2S -0.74597 -0.44360 0.09099 0.34532 -0.01749 73 11 H 1S 0.29663 -0.10658 0.49735 0.18460 0.03293 74 2S -0.74597 -0.44358 -0.09089 0.34541 0.01736 75 12 H 1S -0.33363 -0.01946 0.31566 0.37076 0.12050 76 2S 0.54774 -0.62765 0.00326 0.50143 0.02084 77 13 H 1S -0.33363 -0.01955 -0.31563 0.37075 -0.12045 78 2S 0.54773 -0.62767 -0.00315 0.50139 -0.02078 79 14 H 1S -0.33779 -0.07918 0.00001 0.23448 0.00002 80 2S 0.61325 -0.73862 0.00010 0.08970 0.00003 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44618 1.46704 1.62440 1.66963 1.84360 1 1 C 1S -0.08788 -0.00474 0.01222 0.07818 0.00000 2 2S -1.08049 -0.15241 0.00519 0.68514 0.00003 3 2PX 0.05381 -0.00914 0.14411 0.14525 -0.00001 4 2PY -0.04169 0.07683 -0.10606 -0.01862 0.00000 5 2PZ -0.00001 0.00000 -0.00001 -0.00001 -0.08254 6 3S 3.67340 0.54739 -0.69436 -3.49299 -0.00004 7 3PX -0.79131 -0.19517 0.02513 0.93928 0.00002 8 3PY -0.19453 -0.02446 0.46234 0.67549 -0.00004 9 3PZ 0.00000 0.00000 0.00003 0.00009 0.66841 10 4XX -0.02637 -0.14393 0.29839 -0.03171 -0.00003 11 4YY -0.05537 0.30320 -0.50810 -0.00865 -0.00001 12 4ZZ -0.04134 -0.17016 0.21308 0.08781 0.00004 13 4XY 0.01107 0.16380 -0.22104 0.02225 0.00004 14 4XZ -0.00005 -0.00002 0.00002 0.00000 -0.60243 15 4YZ 0.00000 0.00005 -0.00006 0.00000 0.04102 16 2 C 1S 0.08291 0.03323 -0.01724 -0.14243 0.00000 17 2S 1.18724 0.35543 0.02946 -1.60593 0.00003 18 2PX -0.18253 0.00624 -0.18978 -0.14873 0.00000 19 2PY 0.03632 0.09018 0.00144 -0.04170 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.09973 21 3S -3.46020 -1.45740 0.50866 6.53307 -0.00002 22 3PX -0.68924 0.12616 0.85084 0.21291 -0.00002 23 3PY 0.02089 -0.14536 0.15422 1.24061 0.00004 24 3PZ 0.00001 -0.00001 -0.00001 -0.00001 -1.66813 25 4XX 0.03085 0.29597 -0.17678 0.12828 -0.00002 26 4YY 0.04293 -0.49622 0.27778 -0.25511 0.00001 27 4ZZ 0.05831 0.23135 -0.10191 0.02731 0.00001 28 4XY -0.05172 -0.10484 0.23515 -0.06317 -0.00001 29 4XZ 0.00005 0.00000 0.00000 -0.00001 0.32575 30 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.01272 31 3 C 1S 0.08291 -0.03323 -0.01724 0.14243 0.00000 32 2S 1.18720 -0.35544 0.02943 1.60592 -0.00003 33 2PX 0.18252 0.00624 0.18977 -0.14873 0.00000 34 2PY -0.03632 0.09018 -0.00144 -0.04170 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 36 3S -3.46015 1.45742 0.50875 -6.53302 0.00004 37 3PX 0.68941 0.12617 -0.85075 0.21286 0.00001 38 3PY -0.02086 -0.14536 -0.15424 1.24060 0.00002 39 3PZ 0.00000 0.00000 0.00001 0.00002 1.66814 40 4XX 0.03085 -0.29597 -0.17678 -0.12829 0.00003 41 4YY 0.04293 0.49622 0.27778 0.25512 -0.00002 42 4ZZ 0.05831 -0.23135 -0.10191 -0.02731 -0.00001 43 4XY -0.05172 0.10483 0.23514 0.06317 0.00001 44 4XZ -0.00005 -0.00001 0.00000 0.00000 0.32575 45 4YZ 0.00002 0.00001 0.00000 -0.00001 0.01272 46 4 C 1S -0.08789 0.00474 0.01222 -0.07817 0.00000 47 2S -1.08060 0.15241 0.00515 -0.68512 -0.00003 48 2PX -0.05382 -0.00915 -0.14412 0.14525 -0.00001 49 2PY 0.04169 0.07683 0.10606 -0.01861 0.00000 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.08255 51 3S 3.67375 -0.54738 -0.69424 3.49289 0.00002 52 3PX 0.79140 -0.19517 -0.02508 0.93925 0.00001 53 3PY 0.19453 -0.02447 -0.46235 0.67550 -0.00003 54 3PZ -0.00002 0.00001 0.00001 -0.00006 -0.66842 55 4XX -0.02638 0.14393 0.29839 0.03171 0.00001 56 4YY -0.05536 -0.30321 -0.50811 0.00865 -0.00001 57 4ZZ -0.04135 0.17016 0.21308 -0.08781 0.00001 58 4XY 0.01108 -0.16379 -0.22102 -0.02225 -0.00001 59 4XZ 0.00005 0.00000 -0.00001 -0.00001 -0.60243 60 4YZ 0.00000 0.00002 0.00003 0.00000 0.04100 61 5 H 1S -0.29397 0.08163 0.00066 0.32930 0.00000 62 2S -0.23074 -0.06549 0.22154 0.38745 0.00001 63 6 H 1S -0.30704 -0.06408 0.05758 0.22224 -0.02961 64 2S -0.41578 -0.03790 -0.07209 0.07496 -0.20558 65 7 H 1S -0.30706 -0.06409 0.05759 0.22226 0.02961 66 2S -0.41577 -0.03791 -0.07209 0.07501 0.20561 67 8 H 1S 0.34112 0.20523 -0.08024 -0.45467 0.35377 68 2S 0.42763 0.11663 0.06465 -0.31686 0.43680 69 9 H 1S 0.34112 0.20523 -0.08024 -0.45468 -0.35378 70 2S 0.42765 0.11661 0.06465 -0.31686 -0.43677 71 10 H 1S 0.34111 -0.20523 -0.08025 0.45467 -0.35378 72 2S 0.42760 -0.11663 0.06464 0.31686 -0.43681 73 11 H 1S 0.34111 -0.20523 -0.08025 0.45468 0.35378 74 2S 0.42764 -0.11661 0.06464 0.31686 0.43677 75 12 H 1S -0.30707 0.06409 0.05756 -0.22223 0.02961 76 2S -0.41582 0.03790 -0.07211 -0.07496 0.20558 77 13 H 1S -0.30709 0.06408 0.05757 -0.22224 -0.02961 78 2S -0.41581 0.03791 -0.07210 -0.07499 -0.20561 79 14 H 1S -0.29399 -0.08164 0.00065 -0.32929 0.00001 80 2S -0.23074 0.06549 0.22155 -0.38743 0.00000 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.88124 1.90320 1.96102 1.96205 2.01301 1 1 C 1S 0.00265 0.01555 0.00002 0.00516 -0.02126 2 2S -0.35082 -0.22538 -0.00033 -0.07751 0.08197 3 2PX 0.09663 0.17067 0.00037 0.08885 -0.11449 4 2PY 0.04028 0.05826 0.00000 -0.00015 -0.03580 5 2PZ 0.00000 0.00000 0.02276 -0.00010 0.00000 6 3S 0.81034 -0.09729 -0.00079 -0.18939 0.45339 7 3PX -0.44965 -0.19694 0.00035 0.08705 -0.13540 8 3PY 0.10784 -0.05451 -0.00075 -0.18868 0.40062 9 3PZ 0.00001 0.00004 -0.53931 0.00220 0.00002 10 4XX 0.43949 0.20117 0.00050 0.11807 -0.19820 11 4YY -0.55001 0.11337 0.00042 0.08706 -0.29903 12 4ZZ 0.12176 -0.33066 -0.00096 -0.21514 0.48612 13 4XY 0.05136 0.30944 -0.00010 -0.01953 -0.29002 14 4XZ 0.00000 -0.00002 0.52205 -0.00216 0.00001 15 4YZ -0.00008 0.00006 -0.22080 0.00092 -0.00006 16 2 C 1S 0.05696 0.00120 0.00009 0.02205 0.00584 17 2S 0.18122 -0.03588 -0.00143 -0.34711 0.45275 18 2PX 0.00529 -0.30869 0.00046 0.11725 0.21576 19 2PY -0.02421 0.02696 -0.00063 -0.15526 0.10180 20 2PZ 0.00000 0.00000 0.02095 -0.00009 0.00001 21 3S -1.90521 0.03302 0.00006 0.00456 -1.27158 22 3PX 0.50438 0.41659 0.00049 0.11724 0.18071 23 3PY -0.77270 0.11647 0.00266 0.64901 -0.80079 24 3PZ -0.00010 -0.00002 0.54979 -0.00226 -0.00002 25 4XX 0.30919 0.16698 0.00091 0.21751 -0.13493 26 4YY -0.26522 -0.10885 0.00172 0.42237 -0.25925 27 4ZZ -0.02574 -0.06184 -0.00261 -0.63449 0.37069 28 4XY 0.21299 0.46384 -0.00068 -0.16618 -0.17495 29 4XZ 0.00003 -0.00001 0.37048 -0.00150 -0.00002 30 4YZ -0.00001 0.00001 -0.29833 0.00125 -0.00003 31 3 C 1S -0.05696 0.00120 0.00009 0.02205 -0.00584 32 2S -0.18124 -0.03588 -0.00141 -0.34710 -0.45278 33 2PX 0.00530 0.30869 -0.00046 -0.11726 0.21575 34 2PY -0.02422 -0.02695 0.00064 0.15526 0.10181 35 2PZ 0.00000 0.00000 0.02095 -0.00008 -0.00001 36 3S 1.90527 0.03296 -0.00004 0.00456 1.27161 37 3PX 0.50435 -0.41662 -0.00050 -0.11725 0.18072 38 3PY -0.77270 -0.11644 -0.00265 -0.64900 -0.80081 39 3PZ 0.00009 -0.00003 0.54977 -0.00223 0.00000 40 4XX -0.30918 0.16700 0.00089 0.21751 0.13493 41 4YY 0.26521 -0.10886 0.00171 0.42236 0.25927 42 4ZZ 0.02574 -0.06185 -0.00258 -0.63447 -0.37072 43 4XY -0.21296 0.46386 -0.00065 -0.16619 0.17494 44 4XZ 0.00003 0.00001 -0.37047 0.00150 -0.00003 45 4YZ 0.00001 -0.00002 0.29833 -0.00122 -0.00001 46 4 C 1S -0.00265 0.01555 0.00002 0.00516 0.02126 47 2S 0.35082 -0.22539 -0.00033 -0.07750 -0.08197 48 2PX 0.09662 -0.17067 -0.00037 -0.08885 -0.11449 49 2PY 0.04027 -0.05827 0.00000 0.00015 -0.03580 50 2PZ 0.00000 0.00000 0.02276 -0.00009 0.00000 51 3S -0.81040 -0.09728 -0.00076 -0.18939 -0.45342 52 3PX -0.44966 0.19696 -0.00035 -0.08706 -0.13543 53 3PY 0.10784 0.05451 0.00077 0.18865 0.40062 54 3PZ -0.00002 0.00003 -0.53930 0.00220 -0.00001 55 4XX -0.43948 0.20119 0.00048 0.11807 0.19820 56 4YY 0.55002 0.11335 0.00038 0.08704 0.29904 57 4ZZ -0.12179 -0.33066 -0.00090 -0.21512 -0.48613 58 4XY -0.05136 0.30945 -0.00007 -0.01954 0.29001 59 4XZ -0.00002 0.00002 -0.52204 0.00213 -0.00001 60 4YZ -0.00003 -0.00003 0.22078 -0.00091 -0.00002 61 5 H 1S 0.10247 0.10719 -0.00049 -0.12142 0.03829 62 2S -0.02503 -0.01092 0.00002 0.00803 0.06919 63 6 H 1S 0.02332 0.11973 0.16323 0.10505 -0.22992 64 2S -0.14043 -0.00008 0.12378 0.00911 -0.04158 65 7 H 1S 0.02331 0.11976 -0.16236 0.10636 -0.22992 66 2S -0.14045 -0.00005 -0.12370 0.01015 -0.04160 67 8 H 1S 0.19116 0.04502 -0.27399 0.29234 -0.09744 68 2S -0.06518 0.00984 -0.11706 0.03966 -0.01771 69 9 H 1S 0.19113 0.04500 0.27637 0.29007 -0.09741 70 2S -0.06523 0.00983 0.11739 0.03868 -0.01773 71 10 H 1S -0.19117 0.04503 -0.27398 0.29232 0.09744 72 2S 0.06517 0.00985 -0.11706 0.03965 0.01771 73 11 H 1S -0.19113 0.04501 0.27638 0.29007 0.09742 74 2S 0.06523 0.00982 0.11739 0.03869 0.01773 75 12 H 1S -0.02330 0.11974 0.16322 0.10503 0.22993 76 2S 0.14045 -0.00008 0.12378 0.00911 0.04158 77 13 H 1S -0.02330 0.11976 -0.16235 0.10636 0.22992 78 2S 0.14045 -0.00006 -0.12370 0.01014 0.04159 79 14 H 1S -0.10246 0.10720 -0.00049 -0.12142 -0.03830 80 2S 0.02503 -0.01091 0.00002 0.00804 -0.06919 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06554 2.15892 2.25834 2.25914 2.29557 1 1 C 1S 0.00000 0.00226 0.00000 0.00000 -0.00691 2 2S 0.00001 0.04507 0.00003 0.00000 -0.04988 3 2PX 0.00000 0.00579 0.00001 0.00000 -0.05205 4 2PY 0.00000 -0.07038 -0.00001 0.00000 0.06283 5 2PZ -0.04717 -0.00001 0.02754 0.08811 0.00002 6 3S -0.00003 -0.00081 -0.00010 0.00000 0.26539 7 3PX -0.00001 0.35740 0.00008 0.00002 -0.28690 8 3PY 0.00005 -0.33598 -0.00007 -0.00002 0.21489 9 3PZ -0.42553 -0.00003 0.30183 0.26283 0.00009 10 4XX -0.00001 -0.08940 0.00008 -0.00004 -0.33171 11 4YY 0.00008 0.47527 -0.00005 -0.00008 -0.12444 12 4ZZ -0.00007 -0.35879 -0.00003 0.00013 0.45296 13 4XY -0.00003 -0.42112 -0.00013 0.00004 0.63969 14 4XZ 0.28148 -0.00003 0.27154 0.05847 0.00013 15 4YZ -0.43701 0.00010 0.42520 0.66192 0.00003 16 2 C 1S 0.00000 -0.02409 0.00000 0.00000 0.00441 17 2S -0.00002 0.22890 -0.00003 0.00000 0.11814 18 2PX 0.00000 0.09631 0.00002 0.00002 -0.08084 19 2PY 0.00001 0.07028 -0.00001 0.00000 0.01208 20 2PZ -0.03340 0.00000 0.00764 0.09658 0.00001 21 3S 0.00011 -0.10967 0.00009 -0.00003 -0.47354 22 3PX -0.00002 -0.10084 0.00003 0.00000 -0.06498 23 3PY 0.00000 0.13125 0.00002 0.00000 -0.09439 24 3PZ 0.09799 -0.00001 -0.57989 0.07221 -0.00013 25 4XX 0.00001 -0.33378 0.00002 -0.00001 -0.07510 26 4YY -0.00002 0.23834 -0.00007 0.00005 0.14195 27 4ZZ 0.00001 0.05015 0.00006 -0.00004 -0.12308 28 4XY -0.00003 0.22849 -0.00001 0.00001 -0.00316 29 4XZ 0.57507 0.00004 0.25282 -0.04448 0.00007 30 4YZ -0.03680 0.00005 0.58076 -0.43448 0.00008 31 3 C 1S 0.00000 -0.02409 0.00000 0.00000 -0.00441 32 2S 0.00003 0.22888 0.00001 -0.00002 -0.11814 33 2PX 0.00001 -0.09631 0.00002 -0.00002 -0.08084 34 2PY 0.00001 -0.07028 0.00000 -0.00001 0.01208 35 2PZ 0.03340 0.00000 -0.00771 0.09657 -0.00001 36 3S -0.00012 -0.10961 -0.00008 0.00008 0.47354 37 3PX -0.00003 0.10082 0.00006 0.00002 -0.06499 38 3PY 0.00002 -0.13125 0.00002 -0.00003 -0.09440 39 3PZ -0.09800 0.00001 0.57983 0.07265 0.00013 40 4XX 0.00001 -0.33379 0.00001 0.00000 0.07510 41 4YY 0.00000 0.23834 0.00003 0.00002 -0.14195 42 4ZZ -0.00002 0.05016 -0.00004 -0.00002 0.12307 43 4XY 0.00002 0.22849 -0.00001 0.00001 0.00317 44 4XZ 0.57508 -0.00001 0.25278 0.04467 0.00009 45 4YZ -0.03681 -0.00001 0.58042 0.43493 0.00007 46 4 C 1S 0.00000 0.00226 0.00000 0.00000 0.00691 47 2S -0.00001 0.04508 -0.00003 0.00001 0.04987 48 2PX 0.00000 -0.00579 0.00001 0.00000 -0.05205 49 2PY 0.00000 0.07038 -0.00001 0.00000 0.06283 50 2PZ 0.04717 0.00000 -0.02761 0.08809 -0.00002 51 3S 0.00003 -0.00086 0.00010 -0.00003 -0.26540 52 3PX 0.00002 -0.35743 0.00009 -0.00003 -0.28691 53 3PY 0.00002 0.33597 -0.00006 0.00002 0.21487 54 3PZ 0.42554 -0.00002 -0.30202 0.26261 -0.00009 55 4XX 0.00003 -0.08938 -0.00005 -0.00002 0.33173 56 4YY -0.00003 0.47525 -0.00002 -0.00001 0.12441 57 4ZZ 0.00001 -0.35879 0.00007 0.00004 -0.45295 58 4XY 0.00001 -0.42114 0.00016 -0.00003 -0.63967 59 4XZ 0.28150 0.00001 0.27158 -0.05824 0.00009 60 4YZ -0.43700 -0.00002 0.42571 -0.66160 0.00016 61 5 H 1S 0.00001 -0.47302 -0.00010 0.00002 0.54194 62 2S 0.00001 -0.07155 0.00000 -0.00001 -0.07020 63 6 H 1S 0.29280 0.15068 -0.26647 -0.39966 -0.25923 64 2S 0.07327 -0.00413 -0.01360 0.03538 0.03434 65 7 H 1S -0.29282 0.15070 0.26658 0.39963 -0.25910 66 2S -0.07326 -0.00413 0.01360 -0.03537 0.03434 67 8 H 1S 0.04259 -0.11113 0.38339 -0.25634 0.02637 68 2S -0.04310 0.12547 0.04827 0.02344 0.07137 69 9 H 1S -0.04261 -0.11118 -0.38340 0.25635 0.02626 70 2S 0.04308 0.12547 -0.04831 -0.02343 0.07132 71 10 H 1S -0.04258 -0.11116 -0.38318 -0.25664 -0.02637 72 2S 0.04310 0.12547 -0.04830 0.02339 -0.07136 73 11 H 1S 0.04260 -0.11116 0.38321 0.25664 -0.02626 74 2S -0.04309 0.12547 0.04831 -0.02341 -0.07132 75 12 H 1S -0.29280 0.15070 0.26677 -0.39944 0.25926 76 2S -0.07327 -0.00413 0.01357 0.03539 -0.03435 77 13 H 1S 0.29282 0.15069 -0.26689 0.39945 0.25905 78 2S 0.07326 -0.00413 -0.01357 -0.03538 -0.03433 79 14 H 1S 0.00000 -0.47302 0.00012 -0.00002 -0.54193 80 2S -0.00001 -0.07155 -0.00001 0.00000 0.07020 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.38767 2.40118 2.40229 2.54842 2.67664 1 1 C 1S 0.00000 0.00011 -0.02130 -0.04137 0.04028 2 2S 0.00000 0.00004 -0.00463 -0.02499 -0.01889 3 2PX -0.00002 0.00054 -0.10829 -0.16332 0.21231 4 2PY 0.00001 0.00030 -0.06147 -0.07693 0.10012 5 2PZ -0.07942 -0.01111 -0.00004 0.00000 0.00000 6 3S 0.00007 -0.00342 0.68055 1.03403 -0.84307 7 3PX -0.00005 0.00134 -0.26390 -0.54493 0.40833 8 3PY -0.00002 0.00187 -0.38069 -0.13386 0.29627 9 3PZ 0.00759 -0.11331 -0.00059 -0.00002 0.00001 10 4XX 0.00005 -0.00320 0.64508 0.27018 -0.22883 11 4YY 0.00002 0.00100 -0.18804 -0.09383 0.04534 12 4ZZ -0.00008 0.00245 -0.50719 -0.28874 0.25715 13 4XY 0.00001 0.00101 -0.21070 0.29567 -0.54961 14 4XZ -0.14647 -0.31403 -0.00158 0.00000 -0.00002 15 4YZ -0.50494 -0.38167 -0.00175 -0.00002 0.00000 16 2 C 1S 0.00000 -0.00013 0.02551 0.08872 -0.04904 17 2S -0.00001 0.00006 -0.01281 0.03649 0.05533 18 2PX -0.00002 0.00042 -0.08441 0.05769 0.15276 19 2PY 0.00000 0.00046 -0.09310 -0.23442 0.09333 20 2PZ -0.03410 0.05805 0.00029 -0.00001 0.00000 21 3S 0.00002 0.00260 -0.51370 -2.11983 0.90286 22 3PX -0.00010 0.00276 -0.55664 0.04411 0.52105 23 3PY -0.00002 0.00181 -0.36030 -0.87321 0.11405 24 3PZ -0.18919 0.10058 0.00054 -0.00002 0.00000 25 4XX 0.00002 -0.00041 0.08210 -0.59496 0.66913 26 4YY -0.00006 0.00173 -0.34536 -0.00411 -0.49658 27 4ZZ 0.00003 -0.00133 0.26470 0.79008 -0.32519 28 4XY -0.00005 0.00161 -0.32219 0.29717 0.26366 29 4XZ -0.32693 -0.35673 -0.00173 0.00000 0.00000 30 4YZ 0.56180 -0.57934 -0.00299 -0.00001 0.00000 31 3 C 1S 0.00001 -0.00013 0.02551 -0.08873 -0.04903 32 2S 0.00001 0.00008 -0.01282 -0.03649 0.05533 33 2PX 0.00001 -0.00042 0.08440 0.05768 -0.15276 34 2PY 0.00002 -0.00046 0.09310 -0.23443 -0.09332 35 2PZ 0.03408 0.05805 0.00029 0.00000 0.00000 36 3S -0.00015 0.00251 -0.51367 2.11987 0.90273 37 3PX 0.00005 -0.00277 0.55662 0.04409 -0.52104 38 3PY 0.00008 -0.00178 0.36029 -0.87322 -0.11401 39 3PZ 0.18916 0.10061 0.00046 0.00000 0.00001 40 4XX 0.00000 -0.00041 0.08211 0.59499 0.66910 41 4YY -0.00007 0.00171 -0.34537 0.00410 -0.49657 42 4ZZ 0.00009 -0.00131 0.26469 -0.79010 -0.32515 43 4XY -0.00002 0.00162 -0.32218 -0.29715 0.26368 44 4XZ -0.32701 0.35666 0.00182 -0.00004 -0.00002 45 4YZ 0.56168 0.57946 0.00281 0.00002 -0.00001 46 4 C 1S 0.00000 0.00011 -0.02130 0.04137 0.04028 47 2S 0.00000 0.00003 -0.00462 0.02498 -0.01889 48 2PX 0.00002 -0.00053 0.10828 -0.16333 -0.21230 49 2PY 0.00002 -0.00031 0.06147 -0.07694 -0.10012 50 2PZ 0.07942 -0.01109 -0.00006 0.00001 0.00000 51 3S 0.00011 -0.00338 0.68052 -1.03405 -0.84300 52 3PX 0.00003 -0.00132 0.26386 -0.54495 -0.40830 53 3PY 0.00008 -0.00188 0.38070 -0.13389 -0.29626 54 3PZ -0.00756 -0.11331 -0.00057 0.00002 0.00001 55 4XX 0.00013 -0.00320 0.64508 -0.27019 -0.22880 56 4YY -0.00004 0.00096 -0.18805 0.09382 0.04531 57 4ZZ -0.00010 0.00249 -0.50719 0.28875 0.25713 58 4XY -0.00008 0.00105 -0.21071 -0.29571 -0.54961 59 4XZ -0.14651 0.31400 0.00156 0.00001 0.00001 60 4YZ -0.50502 0.38158 0.00192 -0.00001 0.00001 61 5 H 1S 0.00001 0.00154 -0.31910 0.03235 -0.12498 62 2S 0.00000 -0.00002 0.00504 -0.05722 0.09336 63 6 H 1S 0.28456 0.23892 0.23178 0.02371 -0.02664 64 2S -0.13620 -0.08980 -0.03890 -0.02169 0.01746 65 7 H 1S -0.28455 -0.24117 0.22953 0.02367 -0.02664 66 2S 0.13620 0.09019 -0.03808 -0.02168 0.01746 67 8 H 1S 0.29508 -0.34507 -0.02487 -0.18655 0.08816 68 2S -0.08287 0.13290 -0.05862 0.03871 -0.07440 69 9 H 1S -0.29508 0.34529 -0.02133 -0.18655 0.08815 70 2S 0.08286 -0.13230 -0.05996 0.03871 -0.07440 71 10 H 1S -0.29501 -0.34513 -0.02477 0.18655 0.08815 72 2S 0.08282 0.13292 -0.05865 -0.03871 -0.07439 73 11 H 1S 0.29500 0.34535 -0.02142 0.18656 0.08814 74 2S -0.08285 -0.13231 -0.05995 -0.03871 -0.07439 75 12 H 1S -0.28455 0.23885 0.23187 -0.02370 -0.02664 76 2S 0.13620 -0.08978 -0.03895 0.02168 0.01746 77 13 H 1S 0.28466 -0.24113 0.22945 -0.02368 -0.02664 78 2S -0.13622 0.09016 -0.03803 0.02168 0.01746 79 14 H 1S -0.00009 0.00158 -0.31911 -0.03236 -0.12498 80 2S 0.00000 -0.00003 0.00504 0.05721 0.09336 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.74437 4.12734 4.23908 4.36144 4.50931 1 1 C 1S 0.05780 -0.23713 0.32638 -0.25712 0.14105 2 2S 0.07889 1.45342 -1.81575 1.43898 -0.82959 3 2PX 0.17773 -0.03302 -0.02554 0.08277 -0.05313 4 2PY 0.10157 -0.01503 0.00733 0.02559 -0.03858 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.25980 0.80634 -1.69014 1.74091 -1.28228 7 3PX 0.74687 0.12856 0.02731 -0.13096 0.20553 8 3PY 0.17119 0.04094 -0.06319 0.00334 0.11352 9 3PZ -0.00002 0.00000 -0.00001 0.00000 0.00001 10 4XX -0.44978 -0.84216 1.20598 -1.10457 0.69059 11 4YY 0.27135 -0.91706 1.22387 -0.97791 0.57017 12 4ZZ 0.29853 -0.92759 1.24439 -0.95209 0.49064 13 4XY -0.24968 0.06952 -0.01302 -0.09800 0.08369 14 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00517 -0.25476 0.15309 0.25131 -0.32987 17 2S -0.07384 1.45500 -0.75052 -1.34078 1.78925 18 2PX 0.29676 -0.00407 -0.10046 0.06416 -0.00245 19 2PY -0.10327 0.03053 0.00215 0.01807 -0.09990 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.27543 0.86376 -0.81928 -1.50064 2.71248 22 3PX 1.08167 0.06723 0.32445 -0.14287 -0.05189 23 3PY 0.02426 -0.03411 0.01747 0.06151 0.24155 24 3PZ 0.00003 0.00000 0.00000 0.00000 0.00001 25 4XX 0.12964 -0.85706 0.47096 1.03624 -1.43604 26 4YY -0.13116 -0.90485 0.57724 0.90429 -1.33100 27 4ZZ 0.02862 -1.00418 0.57986 0.93825 -1.17879 28 4XY 0.87704 -0.02152 -0.14158 0.14275 0.07568 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00516 -0.25476 -0.15309 0.25131 0.32987 32 2S 0.07385 1.45500 0.75053 -1.34078 -1.78925 33 2PX 0.29676 0.00407 -0.10046 -0.06416 -0.00245 34 2PY -0.10326 -0.03053 0.00215 -0.01807 -0.09990 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.27545 0.86377 0.81928 -1.50064 -2.71248 37 3PX 1.08166 -0.06724 0.32444 0.14287 -0.05189 38 3PY 0.02427 0.03410 0.01746 -0.06151 0.24155 39 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 40 4XX -0.12963 -0.85706 -0.47097 1.03624 1.43603 41 4YY 0.13115 -0.90484 -0.57724 0.90429 1.33100 42 4ZZ -0.02862 -1.00418 -0.57986 0.93825 1.17878 43 4XY -0.87705 -0.02152 0.14159 0.14276 -0.07568 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.05780 -0.23713 -0.32639 -0.25712 -0.14105 47 2S -0.07889 1.45340 1.81577 1.43897 0.82960 48 2PX 0.17773 0.03302 -0.02554 -0.08277 -0.05313 49 2PY 0.10158 0.01503 0.00733 -0.02559 -0.03858 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.25982 0.80631 1.69016 1.74091 1.28228 52 3PX 0.74688 -0.12856 0.02731 0.13096 0.20553 53 3PY 0.17120 -0.04094 -0.06320 -0.00334 0.11353 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.44978 -0.84215 -1.20599 -1.10456 -0.69060 56 4YY -0.27135 -0.91704 -1.22388 -0.97791 -0.57018 57 4ZZ -0.29854 -0.92758 -1.24440 -0.95208 -0.49064 58 4XY 0.24970 0.06952 0.01302 -0.09801 -0.08369 59 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00368 0.08983 -0.07358 0.02909 -0.01086 62 2S -0.11083 -0.24693 0.29191 -0.25135 0.19076 63 6 H 1S -0.00611 0.07889 -0.07344 0.02775 0.00998 64 2S 0.03356 -0.21986 0.37578 -0.31257 0.11831 65 7 H 1S -0.00612 0.07889 -0.07343 0.02775 0.00998 66 2S 0.03354 -0.21986 0.37577 -0.31257 0.11832 67 8 H 1S -0.00625 0.09356 -0.02794 -0.03427 0.00200 68 2S 0.03047 -0.25186 0.20832 0.31477 -0.35104 69 9 H 1S -0.00625 0.09356 -0.02795 -0.03428 0.00200 70 2S 0.03049 -0.25185 0.20832 0.31478 -0.35104 71 10 H 1S 0.00626 0.09356 0.02794 -0.03427 -0.00200 72 2S -0.03047 -0.25186 -0.20831 0.31477 0.35104 73 11 H 1S 0.00625 0.09356 0.02795 -0.03428 -0.00199 74 2S -0.03049 -0.25185 -0.20832 0.31478 0.35104 75 12 H 1S 0.00611 0.07889 0.07344 0.02775 -0.00998 76 2S -0.03356 -0.21985 -0.37578 -0.31258 -0.11831 77 13 H 1S 0.00612 0.07889 0.07343 0.02775 -0.00998 78 2S -0.03354 -0.21985 -0.37578 -0.31257 -0.11832 79 14 H 1S 0.00368 0.08983 0.07358 0.02909 0.01086 80 2S 0.11084 -0.24693 -0.29191 -0.25135 -0.19076 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.05331 0.30024 3 2PX -0.00082 -0.00071 0.38843 4 2PY -0.00056 -0.00077 -0.00767 0.39662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 6 3S -0.17891 0.27955 -0.02555 -0.00217 0.00000 7 3PX 0.00052 0.00155 0.18269 -0.00481 0.00000 8 3PY 0.00010 -0.00084 0.00225 0.18408 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18753 10 4XX -0.01676 -0.00385 -0.00387 -0.01592 0.00000 11 4YY -0.01813 -0.00084 0.00734 0.00002 0.00000 12 4ZZ -0.01862 0.00013 0.00296 0.01894 0.00000 13 4XY 0.00111 -0.00247 -0.01698 0.01115 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00632 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02354 16 2 C 1S 0.01083 -0.01985 0.05882 0.02558 0.00000 17 2S -0.01996 0.03284 -0.12262 -0.05475 0.00000 18 2PX -0.05940 0.11872 -0.25677 -0.12279 0.00000 19 2PY -0.03029 0.06102 -0.12670 -0.04794 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00721 21 3S 0.00334 0.00535 -0.10192 -0.03871 0.00000 22 3PX -0.01409 0.03769 -0.10857 -0.06484 0.00000 23 3PY -0.00845 0.02088 -0.04942 -0.02495 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 25 4XX -0.00553 0.00970 -0.00146 -0.00897 0.00000 26 4YY 0.00092 -0.00263 0.00342 0.00718 0.00000 27 4ZZ 0.00230 -0.00500 0.00578 0.00459 0.00000 28 4XY -0.00384 0.00709 -0.00964 0.00478 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00974 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00651 31 3 C 1S -0.00321 0.00575 -0.01212 0.00568 0.00000 32 2S 0.00584 -0.01194 0.02733 -0.00841 0.00000 33 2PX 0.01218 -0.02807 0.04592 -0.00373 0.00000 34 2PY 0.00090 -0.00080 -0.01691 -0.00324 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02005 36 3S 0.00945 -0.01776 0.04921 -0.05866 0.00000 37 3PX 0.00657 -0.01061 0.02149 -0.00078 0.00000 38 3PY 0.00253 -0.00256 -0.01114 0.01018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02286 40 4XX -0.00213 0.00399 -0.01064 -0.00120 0.00000 41 4YY 0.00081 -0.00191 0.00513 0.00191 0.00000 42 4ZZ 0.00040 -0.00101 0.00219 0.00023 0.00000 43 4XY -0.00056 0.00119 -0.00125 0.00063 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 46 4 C 1S 0.00252 -0.00590 0.01089 0.00218 0.00000 47 2S -0.00590 0.01142 -0.02383 -0.00571 0.00000 48 2PX -0.01089 0.02383 -0.04156 -0.00677 0.00000 49 2PY -0.00218 0.00571 -0.00677 0.00548 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00504 51 3S -0.00971 0.02505 -0.05771 -0.00058 0.00000 52 3PX -0.00549 0.01460 -0.02484 0.00621 0.00000 53 3PY -0.00250 0.00560 -0.01656 0.00259 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00366 55 4XX 0.00045 -0.00084 0.00283 0.00072 0.00000 56 4YY -0.00001 -0.00026 -0.00043 0.00015 0.00000 57 4ZZ -0.00009 -0.00011 -0.00066 -0.00045 0.00000 58 4XY -0.00048 0.00114 -0.00271 -0.00100 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 61 5 H 1S -0.05294 0.10208 0.18591 -0.18849 -0.00002 62 2S -0.00810 0.02552 0.16613 -0.16664 -0.00002 63 6 H 1S -0.05280 0.10112 0.02886 0.14994 0.21518 64 2S -0.00761 0.02476 0.02508 0.13201 0.19050 65 7 H 1S -0.05280 0.10112 0.02884 0.14998 -0.21516 66 2S -0.00761 0.02476 0.02507 0.13204 -0.19048 67 8 H 1S 0.00855 -0.02023 0.02066 0.02016 -0.01684 68 2S 0.01066 -0.02215 0.04227 0.04009 -0.03758 69 9 H 1S 0.00855 -0.02023 0.02066 0.02016 0.01684 70 2S 0.01066 -0.02215 0.04227 0.04009 0.03759 71 10 H 1S 0.00447 -0.00889 0.01463 -0.00159 -0.00720 72 2S 0.00249 -0.00628 0.01253 0.01253 0.00627 73 11 H 1S 0.00447 -0.00889 0.01463 -0.00159 0.00720 74 2S 0.00249 -0.00628 0.01253 0.01253 -0.00627 75 12 H 1S -0.00059 0.00047 -0.00503 -0.00345 0.00386 76 2S 0.00132 -0.00334 0.00205 0.00079 0.00294 77 13 H 1S -0.00059 0.00047 -0.00503 -0.00345 -0.00386 78 2S 0.00132 -0.00334 0.00205 0.00079 -0.00293 79 14 H 1S 0.00301 -0.00655 0.01546 0.00578 0.00000 80 2S 0.00595 -0.01208 0.03624 0.01051 0.00000 6 7 8 9 10 6 3S 0.27790 7 3PX -0.01259 0.08757 8 3PY -0.00413 0.00113 0.08630 9 3PZ 0.00000 0.00000 0.00000 0.08859 10 4XX -0.00284 -0.00129 -0.00727 0.00000 0.00116 11 4YY -0.00022 0.00333 0.00017 0.00000 -0.00003 12 4ZZ 0.00120 0.00120 0.00879 0.00000 -0.00071 13 4XY -0.00176 -0.00792 0.00511 0.00000 -0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00295 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01094 0.00000 16 2 C 1S 0.00309 0.01417 0.00620 0.00000 -0.00504 17 2S 0.00975 -0.03950 -0.01830 0.00000 0.00884 18 2PX 0.13719 -0.13045 -0.06218 0.00000 0.00102 19 2PY 0.07830 -0.05716 -0.02980 0.00000 0.00828 20 2PZ 0.00000 0.00000 0.00000 0.00501 0.00000 21 3S -0.01754 -0.02905 -0.01050 0.00000 0.00805 22 3PX 0.04531 -0.05538 -0.03236 0.00000 0.00103 23 3PY 0.02932 -0.02182 -0.01495 0.00000 0.00384 24 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 25 4XX 0.01145 -0.00104 -0.00495 0.00000 0.00025 26 4YY -0.00366 0.00154 0.00363 0.00000 -0.00029 27 4ZZ -0.00614 0.00277 0.00263 0.00000 -0.00038 28 4XY 0.00763 -0.00484 0.00214 0.00000 -0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00482 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00251 0.00000 31 3 C 1S 0.01100 -0.00801 0.00448 0.00000 -0.00168 32 2S -0.01937 0.01689 -0.00688 0.00000 0.00287 33 2PX -0.05911 0.03161 0.00813 0.00000 0.00802 34 2PY -0.02097 -0.01913 0.00413 0.00000 -0.00451 35 2PZ 0.00000 0.00000 0.00000 -0.02607 0.00000 36 3S -0.02458 0.02611 -0.03008 0.00000 0.00471 37 3PX -0.02203 0.01319 0.00325 0.00000 0.00318 38 3PY -0.01205 -0.00997 0.00741 0.00000 -0.00249 39 3PZ 0.00000 0.00000 0.00000 -0.01794 0.00000 40 4XX 0.00558 -0.00461 -0.00091 0.00000 0.00019 41 4YY -0.00299 0.00245 0.00127 0.00000 -0.00009 42 4ZZ -0.00216 0.00051 0.00041 0.00000 -0.00020 43 4XY 0.00288 -0.00163 -0.00025 0.00000 -0.00044 44 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00127 0.00000 46 4 C 1S -0.00971 0.00549 0.00250 0.00000 0.00045 47 2S 0.02505 -0.01460 -0.00560 0.00000 -0.00084 48 2PX 0.05771 -0.02484 -0.01656 0.00000 -0.00283 49 2PY 0.00058 0.00621 0.00258 0.00000 -0.00072 50 2PZ 0.00000 0.00000 0.00000 0.00366 0.00000 51 3S 0.04489 -0.03147 -0.00509 0.00000 -0.00127 52 3PX 0.03147 -0.01469 -0.00348 0.00000 -0.00208 53 3PY 0.00509 -0.00348 0.00077 0.00000 -0.00027 54 3PZ 0.00000 0.00000 0.00000 0.00217 0.00000 55 4XX -0.00127 0.00208 0.00027 0.00000 0.00014 56 4YY -0.00103 -0.00028 0.00035 0.00000 -0.00005 57 4ZZ -0.00001 -0.00082 -0.00013 0.00000 0.00002 58 4XY 0.00235 -0.00199 -0.00101 0.00000 -0.00017 59 4XZ 0.00000 0.00000 0.00000 -0.00081 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00065 0.00000 61 5 H 1S 0.08609 0.08911 -0.08498 -0.00001 0.00511 62 2S 0.01238 0.07987 -0.07457 -0.00001 0.00569 63 6 H 1S 0.09351 0.01353 0.07002 0.10058 -0.00763 64 2S 0.01941 0.01125 0.06220 0.08831 -0.00635 65 7 H 1S 0.09351 0.01352 0.07004 -0.10057 -0.00763 66 2S 0.01941 0.01125 0.06221 -0.08830 -0.00635 67 8 H 1S -0.03714 0.01548 0.01538 -0.00604 -0.00072 68 2S -0.03293 0.02048 0.02258 -0.01456 -0.00302 69 9 H 1S -0.03714 0.01548 0.01538 0.00604 -0.00072 70 2S -0.03292 0.02048 0.02258 0.01456 -0.00302 71 10 H 1S -0.02170 0.00430 0.00125 -0.01255 -0.00053 72 2S -0.01661 0.00262 0.00850 -0.00586 -0.00171 73 11 H 1S -0.02170 0.00430 0.00125 0.01255 -0.00053 74 2S -0.01661 0.00262 0.00849 0.00586 -0.00171 75 12 H 1S 0.00407 -0.00710 -0.00150 0.00352 -0.00001 76 2S -0.00415 -0.00283 0.00136 0.00415 -0.00021 77 13 H 1S 0.00407 -0.00710 -0.00150 -0.00351 -0.00001 78 2S -0.00415 -0.00284 0.00136 -0.00415 -0.00021 79 14 H 1S -0.02029 0.01392 0.00802 0.00000 0.00106 80 2S -0.02846 0.02462 0.01060 0.00000 0.00126 11 12 13 14 15 11 4YY 0.00040 12 4ZZ 0.00026 0.00112 13 4XY -0.00018 0.00042 0.00129 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00056 0.00154 16 2 C 1S 0.00064 0.00209 -0.00381 0.00000 0.00000 17 2S -0.00229 -0.00476 0.00693 0.00000 0.00000 18 2PX -0.00235 -0.00626 0.00865 0.00000 0.00000 19 2PY -0.00788 -0.00494 -0.00469 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00955 -0.00739 21 3S -0.00218 -0.00395 0.00644 0.00000 0.00000 22 3PX -0.00103 -0.00336 0.00333 0.00000 0.00000 23 3PY -0.00350 -0.00235 -0.00249 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00425 -0.00336 25 4XX -0.00018 -0.00040 -0.00058 0.00000 0.00000 26 4YY 0.00011 0.00036 0.00009 0.00000 0.00000 27 4ZZ 0.00035 0.00032 0.00030 0.00000 0.00000 28 4XY -0.00001 0.00025 0.00070 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00026 0.00063 30 4YZ 0.00000 0.00000 0.00000 0.00070 0.00092 31 3 C 1S 0.00028 0.00035 0.00149 0.00000 0.00000 32 2S -0.00060 -0.00089 -0.00321 0.00000 0.00000 33 2PX -0.00283 -0.00231 -0.00605 0.00000 0.00000 34 2PY 0.00297 0.00069 0.00264 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00105 0.00022 36 3S -0.00055 -0.00318 -0.00619 0.00000 0.00000 37 3PX -0.00129 -0.00092 -0.00299 0.00000 0.00000 38 3PY 0.00147 0.00086 0.00209 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00089 -0.00090 40 4XX -0.00030 -0.00014 0.00036 0.00000 0.00000 41 4YY 0.00018 0.00013 -0.00001 0.00000 0.00000 42 4ZZ 0.00018 0.00006 -0.00002 0.00000 0.00000 43 4XY 0.00012 0.00013 0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00018 0.00027 46 4 C 1S -0.00001 -0.00009 -0.00048 0.00000 0.00000 47 2S -0.00026 -0.00011 0.00114 0.00000 0.00000 48 2PX 0.00043 0.00066 0.00271 0.00000 0.00000 49 2PY -0.00015 0.00045 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00084 0.00052 51 3S -0.00103 -0.00001 0.00235 0.00000 0.00000 52 3PX 0.00028 0.00082 0.00199 0.00000 0.00000 53 3PY -0.00035 0.00013 0.00101 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00081 0.00065 55 4XX -0.00005 0.00002 -0.00017 0.00000 0.00000 56 4YY 0.00005 0.00001 0.00007 0.00000 0.00000 57 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 58 4XY 0.00007 0.00000 0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00001 61 5 H 1S 0.00308 -0.00722 -0.01455 0.00000 0.00000 62 2S 0.00235 -0.00684 -0.01284 0.00000 0.00000 63 6 H 1S 0.00085 0.00788 0.00229 0.00396 0.01314 64 2S 0.00095 0.00672 0.00297 0.00418 0.01224 65 7 H 1S 0.00085 0.00788 0.00229 -0.00396 -0.01314 66 2S 0.00095 0.00672 0.00297 -0.00417 -0.01224 67 8 H 1S 0.00241 0.00125 0.00409 -0.00544 -0.00530 68 2S 0.00264 0.00261 0.00247 -0.00536 -0.00634 69 9 H 1S 0.00241 0.00125 0.00409 0.00544 0.00530 70 2S 0.00264 0.00262 0.00247 0.00536 0.00634 71 10 H 1S 0.00106 0.00005 -0.00054 0.00000 0.00077 72 2S 0.00136 0.00090 0.00061 0.00090 0.00207 73 11 H 1S 0.00106 0.00005 -0.00054 0.00000 -0.00077 74 2S 0.00136 0.00090 0.00061 -0.00090 -0.00207 75 12 H 1S 0.00004 -0.00022 0.00004 0.00041 0.00018 76 2S 0.00036 0.00003 0.00009 0.00006 -0.00025 77 13 H 1S 0.00004 -0.00022 0.00004 -0.00041 -0.00018 78 2S 0.00037 0.00003 0.00009 -0.00006 0.00025 79 14 H 1S -0.00050 -0.00011 -0.00087 0.00000 0.00000 80 2S -0.00026 0.00015 -0.00172 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.05411 0.30616 18 2PX 0.00216 -0.00024 0.38185 19 2PY 0.00242 0.00231 0.00009 0.38876 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 21 3S -0.18014 0.27487 -0.02845 -0.00347 0.00000 22 3PX 0.00173 -0.00192 0.16118 0.00135 0.00000 23 3PY 0.00038 -0.00189 -0.00825 0.17322 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.17679 25 4XX -0.01475 -0.00685 0.00619 0.01493 0.00000 26 4YY -0.01667 -0.00318 -0.00419 -0.00404 0.00000 27 4ZZ -0.01819 0.00020 -0.00254 -0.01816 0.00000 28 4XY -0.00036 0.00084 0.01358 -0.00587 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00402 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02537 31 3 C 1S 0.01077 -0.01961 0.04685 -0.04543 0.00000 32 2S -0.01961 0.03110 -0.09543 0.09218 0.00000 33 2PX -0.04685 0.09544 -0.16132 0.16528 0.00000 34 2PY 0.04543 -0.09218 0.16528 -0.14304 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00848 36 3S 0.00213 0.01105 -0.09166 0.10948 0.00000 37 3PX -0.00926 0.02704 -0.06696 0.07924 0.00000 38 3PY 0.01244 -0.03280 0.07185 -0.07778 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01200 40 4XX -0.00299 0.00522 0.00559 0.00784 0.00000 41 4YY -0.00158 0.00180 -0.00397 -0.00758 0.00000 42 4ZZ 0.00227 -0.00506 0.00447 -0.00651 0.00000 43 4XY 0.00527 -0.00982 0.00850 -0.00460 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00726 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00952 46 4 C 1S -0.00321 0.00584 -0.01218 -0.00090 0.00000 47 2S 0.00575 -0.01194 0.02807 0.00080 0.00000 48 2PX 0.01212 -0.02733 0.04592 -0.01691 0.00000 49 2PY -0.00568 0.00841 -0.00373 -0.00324 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02005 51 3S 0.01100 -0.01937 0.05912 0.02097 0.00000 52 3PX 0.00801 -0.01689 0.03160 -0.01913 0.00000 53 3PY -0.00448 0.00688 0.00813 0.00413 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02607 55 4XX -0.00168 0.00287 -0.00802 0.00451 0.00000 56 4YY 0.00028 -0.00060 0.00283 -0.00297 0.00000 57 4ZZ 0.00035 -0.00089 0.00231 -0.00069 0.00000 58 4XY 0.00149 -0.00321 0.00605 -0.00264 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00105 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 61 5 H 1S 0.00808 -0.01911 -0.03314 0.00581 0.00000 62 2S 0.00927 -0.01983 -0.06604 0.00983 0.00000 63 6 H 1S 0.00719 -0.01922 -0.02173 -0.01985 -0.01996 64 2S 0.00900 -0.02071 -0.03831 -0.04664 -0.04635 65 7 H 1S 0.00719 -0.01922 -0.02173 -0.01986 0.01996 66 2S 0.00900 -0.02071 -0.03831 -0.04664 0.04635 67 8 H 1S -0.05243 0.10000 -0.02403 -0.15183 0.21744 68 2S -0.00636 0.02106 -0.01832 -0.13641 0.20185 69 9 H 1S -0.05243 0.10000 -0.02404 -0.15182 -0.21745 70 2S -0.00636 0.02107 -0.01832 -0.13640 -0.20185 71 10 H 1S 0.00811 -0.02006 0.01529 -0.02481 -0.01749 72 2S 0.01072 -0.02299 0.02824 -0.05618 -0.04576 73 11 H 1S 0.00811 -0.02006 0.01529 -0.02481 0.01749 74 2S 0.01072 -0.02299 0.02824 -0.05618 0.04576 75 12 H 1S 0.00469 -0.00803 0.01558 -0.00338 -0.00719 76 2S 0.00294 -0.00628 0.01251 -0.01696 0.00765 77 13 H 1S 0.00469 -0.00803 0.01558 -0.00338 0.00719 78 2S 0.00294 -0.00628 0.01251 -0.01696 -0.00765 79 14 H 1S -0.00957 0.01893 -0.03203 0.01676 0.00000 80 2S -0.01166 0.02401 -0.05979 0.01626 0.00000 21 22 23 24 25 21 3S 0.26900 22 3PX -0.01441 0.06981 23 3PY -0.00028 -0.00323 0.07869 24 3PZ 0.00000 0.00000 0.00000 0.07803 25 4XX -0.00654 0.00263 0.00672 0.00000 0.00157 26 4YY -0.00183 -0.00165 -0.00209 0.00000 -0.00032 27 4ZZ 0.00203 -0.00117 -0.00803 0.00000 -0.00076 28 4XY 0.00019 0.00499 -0.00286 0.00000 -0.00011 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01089 0.00000 31 3 C 1S 0.00213 0.00926 -0.01244 0.00000 -0.00299 32 2S 0.01105 -0.02704 0.03280 0.00000 0.00522 33 2PX 0.09166 -0.06696 0.07185 0.00000 -0.00559 34 2PY -0.10948 0.07924 -0.07778 0.00000 -0.00784 35 2PZ 0.00000 0.00000 0.00000 0.01200 0.00000 36 3S -0.00814 -0.02406 0.04171 0.00000 0.00635 37 3PX 0.02406 -0.02768 0.03429 0.00000 -0.00167 38 3PY -0.04171 0.03428 -0.04139 0.00000 -0.00422 39 3PZ 0.00000 0.00000 0.00000 0.00904 0.00000 40 4XX 0.00635 0.00167 0.00422 0.00000 0.00049 41 4YY 0.00113 -0.00168 -0.00361 0.00000 -0.00051 42 4ZZ -0.00606 0.00244 -0.00364 0.00000 -0.00039 43 4XY -0.01092 0.00373 -0.00242 0.00000 0.00037 44 4XZ 0.00000 0.00000 0.00000 0.00359 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00338 0.00000 46 4 C 1S 0.00945 -0.00657 -0.00253 0.00000 -0.00213 47 2S -0.01776 0.01061 0.00256 0.00000 0.00399 48 2PX -0.04921 0.02149 -0.01114 0.00000 0.01064 49 2PY 0.05866 -0.00078 0.01018 0.00000 0.00120 50 2PZ 0.00000 0.00000 0.00000 -0.02286 0.00000 51 3S -0.02458 0.02203 0.01205 0.00000 0.00558 52 3PX -0.02611 0.01319 -0.00997 0.00000 0.00461 53 3PY 0.03008 0.00325 0.00740 0.00000 0.00091 54 3PZ 0.00000 0.00000 0.00000 -0.01794 0.00000 55 4XX 0.00471 -0.00318 0.00249 0.00000 0.00019 56 4YY -0.00055 0.00129 -0.00147 0.00000 -0.00030 57 4ZZ -0.00318 0.00092 -0.00086 0.00000 -0.00014 58 4XY -0.00619 0.00299 -0.00209 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00089 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 61 5 H 1S -0.02620 -0.01230 0.00551 0.00000 0.00735 62 2S -0.01995 -0.02341 0.00828 0.00000 0.00436 63 6 H 1S -0.02143 -0.01850 -0.01200 -0.01017 -0.00053 64 2S -0.01787 -0.02142 -0.02274 -0.02118 -0.00330 65 7 H 1S -0.02143 -0.01850 -0.01200 0.01017 -0.00053 66 2S -0.01788 -0.02142 -0.02274 0.02118 -0.00330 67 8 H 1S 0.09561 -0.01143 -0.06865 0.09465 -0.00881 68 2S 0.01988 -0.00851 -0.06215 0.08691 -0.00696 69 9 H 1S 0.09561 -0.01143 -0.06865 -0.09465 -0.00881 70 2S 0.01988 -0.00851 -0.06215 -0.08691 -0.00696 71 10 H 1S -0.03517 0.01470 -0.01974 -0.00243 -0.00204 72 2S -0.03298 0.01579 -0.03126 -0.01440 -0.00367 73 11 H 1S -0.03517 0.01470 -0.01974 0.00243 -0.00204 74 2S -0.03298 0.01579 -0.03125 0.01440 -0.00367 75 12 H 1S -0.02809 0.00599 -0.00534 -0.01123 -0.00013 76 2S -0.02357 0.00546 -0.01209 -0.00444 -0.00153 77 13 H 1S -0.02809 0.00599 -0.00534 0.01123 -0.00013 78 2S -0.02357 0.00546 -0.01209 0.00444 -0.00153 79 14 H 1S 0.05186 -0.01500 0.01616 0.00000 -0.00288 80 2S 0.05592 -0.02662 0.01521 0.00000 -0.00362 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00043 0.00107 28 4XY -0.00008 0.00023 0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00025 0.00199 31 3 C 1S -0.00158 0.00227 0.00527 0.00000 0.00000 32 2S 0.00180 -0.00506 -0.00982 0.00000 0.00000 33 2PX 0.00397 -0.00447 -0.00850 0.00000 0.00000 34 2PY 0.00758 0.00651 0.00460 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00726 0.00952 36 3S 0.00113 -0.00606 -0.01092 0.00000 0.00000 37 3PX 0.00168 -0.00244 -0.00373 0.00000 0.00000 38 3PY 0.00361 0.00364 0.00242 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00359 0.00338 40 4XX -0.00051 -0.00039 0.00037 0.00000 0.00000 41 4YY 0.00023 0.00043 -0.00002 0.00000 0.00000 42 4ZZ 0.00043 0.00032 0.00006 0.00000 0.00000 43 4XY -0.00002 0.00006 0.00032 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00032 45 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00128 46 4 C 1S 0.00081 0.00040 -0.00056 0.00000 0.00000 47 2S -0.00191 -0.00101 0.00119 0.00000 0.00000 48 2PX -0.00513 -0.00219 0.00124 0.00000 0.00000 49 2PY -0.00191 -0.00023 -0.00063 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00030 51 3S -0.00299 -0.00216 0.00288 0.00000 0.00000 52 3PX -0.00245 -0.00051 0.00163 0.00000 0.00000 53 3PY -0.00127 -0.00041 0.00025 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00127 55 4XX -0.00009 -0.00020 -0.00044 0.00000 0.00000 56 4YY 0.00018 0.00018 0.00012 0.00000 0.00000 57 4ZZ 0.00013 0.00006 0.00013 0.00000 0.00000 58 4XY -0.00001 -0.00002 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00018 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00027 61 5 H 1S -0.00267 -0.00206 -0.00502 0.00000 0.00000 62 2S -0.00157 -0.00138 -0.00671 0.00000 0.00000 63 6 H 1S 0.00217 0.00103 0.00383 0.00542 0.00511 64 2S 0.00274 0.00273 0.00222 0.00486 0.00672 65 7 H 1S 0.00218 0.00103 0.00383 -0.00542 -0.00511 66 2S 0.00274 0.00273 0.00223 -0.00486 -0.00672 67 8 H 1S 0.00154 0.00778 0.00193 -0.00230 -0.01462 68 2S 0.00231 0.00674 0.00178 -0.00219 -0.01479 69 9 H 1S 0.00154 0.00779 0.00193 0.00230 0.01462 70 2S 0.00231 0.00674 0.00178 0.00219 0.01479 71 10 H 1S 0.00401 0.00107 -0.00215 -0.00355 0.00667 72 2S 0.00347 0.00277 0.00050 -0.00264 0.00838 73 11 H 1S 0.00401 0.00107 -0.00215 0.00355 -0.00667 74 2S 0.00347 0.00277 0.00050 0.00264 -0.00838 75 12 H 1S 0.00067 0.00017 0.00084 0.00002 -0.00066 76 2S 0.00138 0.00099 0.00071 0.00034 -0.00224 77 13 H 1S 0.00067 0.00017 0.00084 -0.00002 0.00066 78 2S 0.00138 0.00099 0.00071 -0.00034 0.00224 79 14 H 1S 0.00065 0.00022 -0.00111 0.00000 0.00000 80 2S 0.00102 0.00047 -0.00210 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.05411 0.30616 33 2PX -0.00216 0.00024 0.38185 34 2PY -0.00242 -0.00231 0.00009 0.38876 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 36 3S -0.18014 0.27487 0.02844 0.00347 0.00000 37 3PX -0.00173 0.00192 0.16118 0.00135 0.00000 38 3PY -0.00038 0.00189 -0.00825 0.17322 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.17679 40 4XX -0.01475 -0.00685 -0.00619 -0.01493 0.00000 41 4YY -0.01667 -0.00318 0.00419 0.00404 0.00000 42 4ZZ -0.01819 0.00020 0.00254 0.01816 0.00000 43 4XY -0.00036 0.00084 -0.01358 0.00587 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00402 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.02537 46 4 C 1S 0.01083 -0.01996 0.05940 0.03029 0.00000 47 2S -0.01985 0.03284 -0.11872 -0.06102 0.00000 48 2PX -0.05882 0.12262 -0.25676 -0.12670 0.00000 49 2PY -0.02558 0.05476 -0.12280 -0.04794 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00721 51 3S 0.00309 0.00975 -0.13719 -0.07830 0.00000 52 3PX -0.01417 0.03950 -0.13045 -0.05716 0.00000 53 3PY -0.00620 0.01830 -0.06219 -0.02980 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00501 55 4XX -0.00504 0.00884 -0.00102 -0.00828 0.00000 56 4YY 0.00064 -0.00229 0.00235 0.00788 0.00000 57 4ZZ 0.00209 -0.00476 0.00626 0.00494 0.00000 58 4XY -0.00381 0.00693 -0.00865 0.00468 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00955 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00739 61 5 H 1S -0.00957 0.01893 0.03203 -0.01676 0.00000 62 2S -0.01166 0.02401 0.05979 -0.01626 0.00000 63 6 H 1S 0.00469 -0.00803 -0.01558 0.00338 -0.00719 64 2S 0.00294 -0.00628 -0.01250 0.01696 0.00765 65 7 H 1S 0.00469 -0.00803 -0.01558 0.00338 0.00719 66 2S 0.00294 -0.00628 -0.01251 0.01696 -0.00765 67 8 H 1S 0.00811 -0.02006 -0.01529 0.02481 -0.01749 68 2S 0.01072 -0.02299 -0.02824 0.05618 -0.04576 69 9 H 1S 0.00811 -0.02006 -0.01529 0.02481 0.01750 70 2S 0.01072 -0.02299 -0.02824 0.05618 0.04576 71 10 H 1S -0.05243 0.10000 0.02404 0.15182 0.21744 72 2S -0.00636 0.02107 0.01832 0.13641 0.20185 73 11 H 1S -0.05243 0.10000 0.02403 0.15183 -0.21744 74 2S -0.00636 0.02107 0.01832 0.13641 -0.20185 75 12 H 1S 0.00719 -0.01922 0.02173 0.01985 -0.01996 76 2S 0.00900 -0.02071 0.03831 0.04664 -0.04635 77 13 H 1S 0.00719 -0.01922 0.02173 0.01986 0.01996 78 2S 0.00900 -0.02071 0.03831 0.04664 0.04635 79 14 H 1S 0.00808 -0.01911 0.03314 -0.00580 0.00000 80 2S 0.00927 -0.01983 0.06604 -0.00983 0.00000 36 37 38 39 40 36 3S 0.26900 37 3PX 0.01441 0.06981 38 3PY 0.00028 -0.00323 0.07869 39 3PZ 0.00000 0.00000 0.00000 0.07803 40 4XX -0.00654 -0.00263 -0.00672 0.00000 0.00157 41 4YY -0.00183 0.00165 0.00209 0.00000 -0.00032 42 4ZZ 0.00203 0.00117 0.00803 0.00000 -0.00076 43 4XY 0.00019 -0.00499 0.00286 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01089 0.00000 46 4 C 1S 0.00334 0.01409 0.00845 0.00000 -0.00553 47 2S 0.00535 -0.03769 -0.02088 0.00000 0.00970 48 2PX 0.10192 -0.10857 -0.04942 0.00000 0.00146 49 2PY 0.03872 -0.06485 -0.02495 0.00000 0.00897 50 2PZ 0.00000 0.00000 0.00000 0.00031 0.00000 51 3S -0.01754 -0.04531 -0.02932 0.00000 0.01145 52 3PX 0.02905 -0.05537 -0.02182 0.00000 0.00104 53 3PY 0.01050 -0.03236 -0.01495 0.00000 0.00495 54 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 55 4XX 0.00805 -0.00103 -0.00384 0.00000 0.00025 56 4YY -0.00218 0.00103 0.00350 0.00000 -0.00018 57 4ZZ -0.00395 0.00336 0.00235 0.00000 -0.00040 58 4XY 0.00644 -0.00333 0.00249 0.00000 -0.00058 59 4XZ 0.00000 0.00000 0.00000 0.00424 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00336 0.00000 61 5 H 1S 0.05186 0.01500 -0.01616 0.00000 -0.00288 62 2S 0.05592 0.02662 -0.01521 0.00000 -0.00362 63 6 H 1S -0.02809 -0.00599 0.00534 -0.01123 -0.00013 64 2S -0.02357 -0.00546 0.01209 -0.00444 -0.00153 65 7 H 1S -0.02810 -0.00599 0.00534 0.01123 -0.00013 66 2S -0.02357 -0.00546 0.01209 0.00444 -0.00153 67 8 H 1S -0.03517 -0.01470 0.01974 -0.00243 -0.00204 68 2S -0.03298 -0.01579 0.03126 -0.01440 -0.00367 69 9 H 1S -0.03517 -0.01470 0.01974 0.00243 -0.00204 70 2S -0.03298 -0.01579 0.03125 0.01440 -0.00367 71 10 H 1S 0.09561 0.01143 0.06865 0.09465 -0.00881 72 2S 0.01988 0.00851 0.06215 0.08691 -0.00696 73 11 H 1S 0.09561 0.01142 0.06865 -0.09465 -0.00881 74 2S 0.01988 0.00851 0.06215 -0.08691 -0.00696 75 12 H 1S -0.02143 0.01850 0.01200 -0.01017 -0.00053 76 2S -0.01788 0.02142 0.02274 -0.02118 -0.00330 77 13 H 1S -0.02143 0.01850 0.01200 0.01017 -0.00053 78 2S -0.01788 0.02142 0.02274 0.02118 -0.00330 79 14 H 1S -0.02620 0.01230 -0.00551 0.00000 0.00735 80 2S -0.01995 0.02341 -0.00828 0.00000 0.00436 41 42 43 44 45 41 4YY 0.00055 42 4ZZ 0.00043 0.00107 43 4XY -0.00008 0.00023 0.00092 44 4XZ 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00025 0.00199 46 4 C 1S 0.00092 0.00230 -0.00384 0.00000 0.00000 47 2S -0.00263 -0.00500 0.00709 0.00000 0.00000 48 2PX -0.00341 -0.00578 0.00964 0.00000 0.00000 49 2PY -0.00718 -0.00459 -0.00478 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00974 -0.00651 51 3S -0.00366 -0.00614 0.00763 0.00000 0.00000 52 3PX -0.00154 -0.00277 0.00484 0.00000 0.00000 53 3PY -0.00363 -0.00263 -0.00214 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00482 -0.00251 55 4XX -0.00029 -0.00038 -0.00042 0.00000 0.00000 56 4YY 0.00011 0.00035 -0.00001 0.00000 0.00000 57 4ZZ 0.00036 0.00032 0.00025 0.00000 0.00000 58 4XY 0.00009 0.00030 0.00070 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00026 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00063 0.00092 61 5 H 1S 0.00065 0.00022 -0.00111 0.00000 0.00000 62 2S 0.00102 0.00047 -0.00210 0.00000 0.00000 63 6 H 1S 0.00067 0.00017 0.00084 -0.00002 0.00067 64 2S 0.00138 0.00099 0.00071 -0.00034 0.00224 65 7 H 1S 0.00067 0.00017 0.00084 0.00002 -0.00067 66 2S 0.00138 0.00099 0.00071 0.00034 -0.00224 67 8 H 1S 0.00401 0.00107 -0.00215 0.00355 -0.00666 68 2S 0.00347 0.00277 0.00050 0.00264 -0.00838 69 9 H 1S 0.00401 0.00107 -0.00215 -0.00355 0.00667 70 2S 0.00347 0.00277 0.00050 -0.00264 0.00838 71 10 H 1S 0.00154 0.00779 0.00193 0.00230 0.01462 72 2S 0.00231 0.00674 0.00178 0.00219 0.01479 73 11 H 1S 0.00154 0.00779 0.00193 -0.00230 -0.01462 74 2S 0.00231 0.00674 0.00178 -0.00219 -0.01479 75 12 H 1S 0.00218 0.00103 0.00383 -0.00542 -0.00511 76 2S 0.00274 0.00273 0.00222 -0.00486 -0.00672 77 13 H 1S 0.00218 0.00103 0.00383 0.00542 0.00511 78 2S 0.00274 0.00273 0.00223 0.00486 0.00672 79 14 H 1S -0.00267 -0.00206 -0.00502 0.00000 0.00000 80 2S -0.00157 -0.00138 -0.00671 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.05331 0.30025 48 2PX 0.00082 0.00071 0.38843 49 2PY 0.00056 0.00077 -0.00767 0.39662 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 51 3S -0.17891 0.27955 0.02555 0.00217 0.00000 52 3PX -0.00052 -0.00155 0.18269 -0.00481 0.00000 53 3PY -0.00010 0.00084 0.00225 0.18408 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.18753 55 4XX -0.01676 -0.00385 0.00387 0.01592 0.00000 56 4YY -0.01813 -0.00084 -0.00734 -0.00002 0.00000 57 4ZZ -0.01862 0.00013 -0.00296 -0.01894 0.00000 58 4XY 0.00111 -0.00247 0.01698 -0.01115 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00632 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02355 61 5 H 1S 0.00301 -0.00655 -0.01546 -0.00578 0.00000 62 2S 0.00595 -0.01208 -0.03624 -0.01051 0.00000 63 6 H 1S -0.00059 0.00047 0.00503 0.00345 0.00386 64 2S 0.00132 -0.00334 -0.00205 -0.00079 0.00294 65 7 H 1S -0.00059 0.00047 0.00503 0.00345 -0.00386 66 2S 0.00132 -0.00334 -0.00205 -0.00079 -0.00293 67 8 H 1S 0.00447 -0.00889 -0.01463 0.00159 -0.00720 68 2S 0.00249 -0.00628 -0.01253 -0.01253 0.00627 69 9 H 1S 0.00447 -0.00889 -0.01463 0.00159 0.00720 70 2S 0.00249 -0.00628 -0.01253 -0.01253 -0.00627 71 10 H 1S 0.00855 -0.02023 -0.02066 -0.02016 -0.01684 72 2S 0.01066 -0.02215 -0.04227 -0.04009 -0.03758 73 11 H 1S 0.00855 -0.02023 -0.02066 -0.02016 0.01684 74 2S 0.01066 -0.02215 -0.04227 -0.04009 0.03759 75 12 H 1S -0.05280 0.10112 -0.02884 -0.14995 0.21518 76 2S -0.00761 0.02476 -0.02507 -0.13202 0.19049 77 13 H 1S -0.05280 0.10112 -0.02885 -0.14997 -0.21517 78 2S -0.00761 0.02476 -0.02507 -0.13203 -0.19049 79 14 H 1S -0.05294 0.10208 -0.18591 0.18849 0.00000 80 2S -0.00810 0.02552 -0.16613 0.16664 0.00000 51 52 53 54 55 51 3S 0.27790 52 3PX 0.01259 0.08757 53 3PY 0.00413 0.00113 0.08630 54 3PZ 0.00000 0.00000 0.00000 0.08859 55 4XX -0.00284 0.00129 0.00727 0.00000 0.00116 56 4YY -0.00022 -0.00333 -0.00017 0.00000 -0.00003 57 4ZZ 0.00120 -0.00120 -0.00879 0.00000 -0.00071 58 4XY -0.00176 0.00792 -0.00511 0.00000 -0.00033 59 4XZ 0.00000 0.00000 0.00000 -0.00295 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01094 0.00000 61 5 H 1S -0.02029 -0.01392 -0.00802 0.00000 0.00106 62 2S -0.02846 -0.02462 -0.01060 0.00000 0.00126 63 6 H 1S 0.00407 0.00710 0.00150 0.00352 -0.00001 64 2S -0.00416 0.00283 -0.00136 0.00415 -0.00021 65 7 H 1S 0.00407 0.00710 0.00150 -0.00351 -0.00001 66 2S -0.00415 0.00284 -0.00136 -0.00415 -0.00021 67 8 H 1S -0.02170 -0.00430 -0.00125 -0.01255 -0.00053 68 2S -0.01661 -0.00262 -0.00850 -0.00586 -0.00171 69 9 H 1S -0.02170 -0.00430 -0.00125 0.01255 -0.00053 70 2S -0.01661 -0.00262 -0.00849 0.00586 -0.00171 71 10 H 1S -0.03714 -0.01548 -0.01538 -0.00604 -0.00072 72 2S -0.03293 -0.02048 -0.02258 -0.01456 -0.00302 73 11 H 1S -0.03714 -0.01548 -0.01538 0.00604 -0.00072 74 2S -0.03292 -0.02048 -0.02258 0.01456 -0.00302 75 12 H 1S 0.09351 -0.01352 -0.07003 0.10057 -0.00763 76 2S 0.01941 -0.01125 -0.06220 0.08830 -0.00635 77 13 H 1S 0.09351 -0.01352 -0.07003 -0.10057 -0.00763 78 2S 0.01941 -0.01125 -0.06221 -0.08830 -0.00635 79 14 H 1S 0.08609 -0.08911 0.08498 0.00000 0.00511 80 2S 0.01238 -0.07987 0.07456 0.00000 0.00569 56 57 58 59 60 56 4YY 0.00040 57 4ZZ 0.00026 0.00112 58 4XY -0.00018 0.00042 0.00129 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00056 0.00154 61 5 H 1S -0.00050 -0.00011 -0.00087 0.00000 0.00000 62 2S -0.00026 0.00015 -0.00172 0.00000 0.00000 63 6 H 1S 0.00004 -0.00022 0.00004 -0.00041 -0.00018 64 2S 0.00036 0.00003 0.00009 -0.00006 0.00025 65 7 H 1S 0.00004 -0.00022 0.00004 0.00041 0.00018 66 2S 0.00037 0.00003 0.00009 0.00006 -0.00025 67 8 H 1S 0.00106 0.00005 -0.00054 0.00000 -0.00077 68 2S 0.00136 0.00090 0.00061 -0.00090 -0.00207 69 9 H 1S 0.00106 0.00005 -0.00054 0.00000 0.00077 70 2S 0.00136 0.00090 0.00061 0.00090 0.00207 71 10 H 1S 0.00241 0.00125 0.00409 0.00544 0.00530 72 2S 0.00264 0.00261 0.00247 0.00536 0.00634 73 11 H 1S 0.00241 0.00125 0.00409 -0.00544 -0.00530 74 2S 0.00264 0.00262 0.00247 -0.00536 -0.00634 75 12 H 1S 0.00085 0.00788 0.00229 -0.00396 -0.01314 76 2S 0.00095 0.00672 0.00297 -0.00417 -0.01224 77 13 H 1S 0.00085 0.00788 0.00229 0.00396 0.01314 78 2S 0.00095 0.00672 0.00297 0.00417 0.01224 79 14 H 1S 0.00308 -0.00722 -0.01455 0.00000 0.00000 80 2S 0.00235 -0.00684 -0.01284 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21204 62 2S 0.16741 0.14654 63 6 H 1S -0.02214 -0.04254 0.21179 64 2S -0.04296 -0.04460 0.16726 0.14806 65 7 H 1S -0.02214 -0.04254 -0.02252 -0.04385 0.21179 66 2S -0.04296 -0.04460 -0.04385 -0.04726 0.16726 67 8 H 1S -0.01390 -0.01234 -0.01516 -0.01819 0.02912 68 2S -0.01324 -0.01140 -0.01755 -0.02107 0.04785 69 9 H 1S -0.01390 -0.01235 0.02912 0.05366 -0.01516 70 2S -0.01324 -0.01140 0.04785 0.06956 -0.01754 71 10 H 1S 0.00352 0.00727 -0.00190 0.01436 -0.00066 72 2S -0.00501 -0.00262 0.01389 0.02973 -0.00244 73 11 H 1S 0.00352 0.00727 -0.00066 -0.00306 -0.00190 74 2S -0.00501 -0.00262 -0.00244 -0.00649 0.01389 75 12 H 1S -0.00047 0.00079 0.00101 0.00059 -0.00348 76 2S -0.00091 0.00132 0.00059 0.00014 -0.00062 77 13 H 1S -0.00047 0.00079 -0.00348 -0.00062 0.00101 78 2S -0.00091 0.00132 -0.00062 0.00564 0.00058 79 14 H 1S 0.00519 0.01171 -0.00047 -0.00091 -0.00047 80 2S 0.01171 0.01956 0.00079 0.00132 0.00079 66 67 68 69 70 66 2S 0.14806 67 8 H 1S 0.05366 0.21487 68 2S 0.06956 0.17714 0.16617 69 9 H 1S -0.01819 -0.02402 -0.05071 0.21487 70 2S -0.02107 -0.05071 -0.05901 0.17714 0.16617 71 10 H 1S -0.00306 -0.01549 -0.02048 0.02804 0.05375 72 2S -0.00649 -0.02048 -0.02591 0.05375 0.07771 73 11 H 1S 0.01436 0.02804 0.05375 -0.01549 -0.02048 74 2S 0.02973 0.05375 0.07771 -0.02048 -0.02592 75 12 H 1S -0.00062 -0.00190 0.01389 -0.00066 -0.00244 76 2S 0.00564 0.01436 0.02973 -0.00306 -0.00649 77 13 H 1S 0.00058 -0.00066 -0.00244 -0.00190 0.01389 78 2S 0.00014 -0.00306 -0.00649 0.01436 0.02973 79 14 H 1S -0.00091 0.00352 -0.00501 0.00352 -0.00501 80 2S 0.00132 0.00727 -0.00262 0.00727 -0.00262 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.17714 0.16617 73 11 H 1S -0.02402 -0.05071 0.21487 74 2S -0.05071 -0.05901 0.17714 0.16617 75 12 H 1S -0.01516 -0.01755 0.02912 0.04785 0.21179 76 2S -0.01819 -0.02107 0.05366 0.06956 0.16726 77 13 H 1S 0.02912 0.04785 -0.01516 -0.01754 -0.02252 78 2S 0.05366 0.06956 -0.01819 -0.02107 -0.04385 79 14 H 1S -0.01390 -0.01324 -0.01390 -0.01324 -0.02214 80 2S -0.01234 -0.01140 -0.01234 -0.01140 -0.04254 76 77 78 79 80 76 2S 0.14806 77 13 H 1S -0.04385 0.21179 78 2S -0.04726 0.16726 0.14806 79 14 H 1S -0.04296 -0.02214 -0.04296 0.21204 80 2S -0.04460 -0.04254 -0.04460 0.16741 0.14654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.01168 0.30024 3 2PX 0.00000 0.00000 0.38843 4 2PY 0.00000 0.00000 0.00000 0.39662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 6 3S -0.03297 0.22707 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10409 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10488 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 10 4XX -0.00133 -0.00273 0.00000 0.00000 0.00000 11 4YY -0.00143 -0.00059 0.00000 0.00000 0.00000 12 4ZZ -0.00147 0.00009 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 -0.00102 -0.00020 0.00000 17 2S -0.00015 0.00408 0.02121 0.00432 0.00000 18 2PX -0.00103 0.02054 0.05176 0.01497 0.00000 19 2PY -0.00024 0.00482 0.01545 -0.00048 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 21 3S 0.00016 0.00151 0.02081 0.00361 0.00000 22 3PX -0.00139 0.01726 0.01690 0.01019 0.00000 23 3PY -0.00038 0.00436 0.00777 -0.00292 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 25 4XX -0.00009 0.00190 0.00034 0.00142 0.00000 26 4YY 0.00000 -0.00021 -0.00046 -0.00007 0.00000 27 4ZZ 0.00000 -0.00025 -0.00045 -0.00016 0.00000 28 4XY -0.00005 0.00082 0.00161 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00095 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00014 -0.00001 0.00000 33 2PX 0.00000 -0.00014 -0.00051 -0.00001 0.00000 34 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00004 -0.00074 -0.00254 -0.00047 0.00000 37 3PX 0.00010 -0.00131 -0.00281 -0.00002 0.00000 38 3PY -0.00001 0.00005 -0.00027 0.00023 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 40 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00001 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 0.00002 0.00007 0.00000 0.00000 52 3PX 0.00000 0.00005 0.00014 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00001 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 -0.00169 0.02755 0.04891 0.04782 0.00000 62 2S -0.00074 0.01208 0.03177 0.03073 0.00000 63 6 H 1S -0.00167 0.02722 0.00142 0.03150 0.06330 64 2S -0.00070 0.01171 0.00090 0.02019 0.04080 65 7 H 1S -0.00167 0.02722 0.00142 0.03151 0.06329 66 2S -0.00070 0.01171 0.00090 0.02020 0.04079 67 8 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 68 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 69 9 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 70 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 71 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 72 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 73 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 74 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27790 7 3PX 0.00000 0.08757 8 3PY 0.00000 0.00000 0.08630 9 3PZ 0.00000 0.00000 0.00000 0.08859 10 4XX -0.00179 0.00000 0.00000 0.00000 0.00116 11 4YY -0.00014 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00076 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00015 -0.00139 -0.00028 0.00000 -0.00008 17 2S 0.00275 0.01808 0.00382 0.00000 0.00173 18 2PX 0.02801 0.02031 0.00977 0.00000 0.00024 19 2PY 0.00729 0.00898 -0.00349 0.00000 0.00131 20 2PZ 0.00000 0.00000 0.00000 0.00095 0.00000 21 3S -0.00865 0.01550 0.00256 0.00000 0.00222 22 3PX 0.02418 0.00463 0.00852 0.00000 0.00035 23 3PY 0.00714 0.00574 -0.00558 0.00000 0.00086 24 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 25 4XX 0.00316 0.00036 0.00111 0.00000 0.00007 26 4YY -0.00078 -0.00058 -0.00038 0.00000 -0.00005 27 4ZZ -0.00120 -0.00097 -0.00042 0.00000 -0.00003 28 4XY 0.00048 0.00026 0.00016 0.00000 -0.00010 29 4XZ 0.00000 0.00000 0.00000 0.00062 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 31 3 C 1S 0.00004 0.00012 0.00001 0.00000 0.00000 32 2S -0.00081 -0.00209 -0.00013 0.00000 0.00001 33 2PX -0.00305 -0.00413 0.00020 0.00000 0.00008 34 2PY 0.00017 -0.00047 0.00009 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00341 -0.00711 -0.00128 0.00000 0.00027 37 3PX -0.00600 -0.00523 0.00027 0.00000 0.00048 38 3PY 0.00051 -0.00083 0.00093 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 40 4XX 0.00032 0.00069 -0.00003 0.00000 0.00000 41 4YY -0.00007 -0.00020 0.00001 0.00000 0.00000 42 4ZZ -0.00005 -0.00004 0.00000 0.00000 0.00000 43 4XY -0.00003 -0.00004 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00005 0.00000 0.00000 0.00000 48 2PX 0.00007 0.00014 0.00001 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 0.00043 0.00091 0.00001 0.00000 0.00000 52 3PX 0.00091 0.00116 0.00002 0.00000 -0.00001 53 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 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 0.03225 0.03300 0.03035 0.00000 0.00148 62 2S 0.00868 0.03355 0.03021 0.00000 0.00223 63 6 H 1S 0.03499 0.00094 0.02074 0.04172 -0.00093 64 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 65 7 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 66 2S 0.01361 0.00088 0.02092 0.04156 -0.00222 67 8 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 68 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 69 9 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 70 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 71 10 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 72 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 73 11 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 74 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00004 0.00000 0.00001 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 0.00004 0.00000 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00004 -0.00012 0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00040 12 4ZZ 0.00009 0.00112 13 4XY 0.00000 0.00000 0.00129 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 16 2 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 17 2S -0.00018 -0.00024 0.00080 0.00000 0.00000 18 2PX -0.00032 -0.00049 0.00145 0.00000 0.00000 19 2PY -0.00008 -0.00018 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00093 0.00033 21 3S -0.00046 -0.00077 0.00041 0.00000 0.00000 22 3PX -0.00039 -0.00118 0.00018 0.00000 0.00000 23 3PY -0.00037 -0.00038 0.00019 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00054 0.00020 25 4XX -0.00003 -0.00003 -0.00014 0.00000 0.00000 26 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00001 0.00002 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 30 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00008 0.00005 0.00000 0.00000 37 3PX -0.00010 -0.00007 0.00007 0.00000 0.00000 38 3PY -0.00001 -0.00001 -0.00005 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 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 0.00000 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 0.00085 -0.00083 0.00423 0.00000 0.00000 62 2S 0.00091 -0.00239 0.00090 0.00000 0.00000 63 6 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 64 2S 0.00036 0.00270 0.00003 0.00006 0.00080 65 7 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 66 2S 0.00036 0.00270 0.00003 0.00006 0.00080 67 8 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 68 2S 0.00023 0.00020 0.00011 0.00016 0.00016 69 9 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 70 2S 0.00023 0.00020 0.00011 0.00016 0.00016 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.01185 0.30616 18 2PX 0.00000 0.00000 0.38185 19 2PY 0.00000 0.00000 0.00000 0.38876 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 21 3S -0.03319 0.22327 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09184 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09869 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10073 25 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 26 4YY -0.00132 -0.00226 0.00000 0.00000 0.00000 27 4ZZ -0.00144 0.00014 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00015 -0.00066 -0.00058 0.00000 32 2S -0.00015 0.00384 0.01337 0.01169 0.00000 33 2PX -0.00066 0.01337 0.01797 0.02642 0.00000 34 2PY -0.00058 0.01169 0.02642 0.01138 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00055 36 3S 0.00010 0.00311 0.01522 0.01645 0.00000 37 3PX -0.00074 0.01007 0.00271 0.01640 0.00000 38 3PY -0.00090 0.01106 0.01487 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00226 40 4XX -0.00003 0.00076 -0.00065 0.00147 0.00000 41 4YY -0.00001 0.00023 0.00072 -0.00062 0.00000 42 4ZZ 0.00000 -0.00025 -0.00028 -0.00037 0.00000 43 4XY -0.00008 0.00148 0.00132 0.00058 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00057 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00014 0.00000 0.00000 48 2PX 0.00000 -0.00014 -0.00051 -0.00003 0.00000 49 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00004 -0.00081 -0.00305 0.00017 0.00000 52 3PX 0.00012 -0.00209 -0.00413 -0.00047 0.00000 53 3PY 0.00001 -0.00013 0.00020 0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 55 4XX 0.00000 0.00001 0.00008 0.00001 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 0.00002 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 -0.00012 -0.00045 0.00000 0.00000 62 2S 0.00012 -0.00197 -0.00691 -0.00006 0.00000 63 6 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 64 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 65 7 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 66 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 67 8 H 1S -0.00165 0.02677 0.00084 0.03279 0.06308 68 2S -0.00058 0.00994 0.00047 0.02153 0.04279 69 9 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 70 2S -0.00058 0.00994 0.00047 0.02153 0.04280 71 10 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 72 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 73 11 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 74 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 75 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00001 -0.00015 -0.00037 0.00004 0.00008 77 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00001 -0.00015 -0.00037 0.00005 0.00008 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00008 0.00031 0.00003 0.00000 21 22 23 24 25 21 3S 0.26900 22 3PX 0.00000 0.06981 23 3PY 0.00000 0.00000 0.07869 24 3PZ 0.00000 0.00000 0.00000 0.07803 25 4XX -0.00412 0.00000 0.00000 0.00000 0.00157 26 4YY -0.00115 0.00000 0.00000 0.00000 -0.00011 27 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00010 -0.00074 -0.00090 0.00000 -0.00003 32 2S 0.00311 0.01007 0.01106 0.00000 0.00076 33 2PX 0.01522 0.00271 0.01487 0.00000 -0.00065 34 2PY 0.01645 0.01640 -0.00005 0.00000 0.00147 35 2PZ 0.00000 0.00000 0.00000 0.00226 0.00000 36 3S -0.00401 0.01045 0.01640 0.00000 0.00158 37 3PX 0.01045 -0.00301 0.01190 0.00000 -0.00040 38 3PY 0.01640 0.01190 -0.00736 0.00000 0.00138 39 3PZ 0.00000 0.00000 0.00000 0.00445 0.00000 40 4XX 0.00158 -0.00040 0.00138 0.00000 0.00005 41 4YY 0.00027 0.00059 -0.00075 0.00000 -0.00011 42 4ZZ -0.00118 -0.00069 -0.00094 0.00000 -0.00002 43 4XY 0.00091 0.00010 0.00001 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 46 4 C 1S 0.00004 0.00010 -0.00001 0.00000 0.00000 47 2S -0.00074 -0.00131 0.00005 0.00000 0.00002 48 2PX -0.00254 -0.00281 -0.00027 0.00000 0.00011 49 2PY -0.00047 -0.00002 0.00023 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 51 3S -0.00341 -0.00600 0.00051 0.00000 0.00032 52 3PX -0.00711 -0.00523 -0.00083 0.00000 0.00069 53 3PY -0.00128 0.00027 0.00093 0.00000 -0.00003 54 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 55 4XX 0.00027 0.00048 0.00007 0.00000 0.00000 56 4YY -0.00001 -0.00010 -0.00001 0.00000 0.00000 57 4ZZ -0.00008 -0.00007 -0.00001 0.00000 0.00000 58 4XY 0.00005 0.00007 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00173 -0.00221 -0.00006 0.00000 0.00009 62 2S -0.00488 -0.00949 -0.00019 0.00000 0.00053 63 6 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 64 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 65 7 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 66 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 67 8 H 1S 0.03569 0.00056 0.02099 0.03886 -0.00104 68 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 69 9 H 1S 0.03569 0.00056 0.02098 0.03886 -0.00104 70 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 71 10 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 72 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 73 11 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 74 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 75 12 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 76 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 77 13 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 78 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 79 14 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 80 2S 0.00147 0.00176 0.00035 0.00000 -0.00002 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00014 0.00107 28 4XY 0.00000 0.00000 0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 31 3 C 1S -0.00001 0.00000 -0.00008 0.00000 0.00000 32 2S 0.00023 -0.00025 0.00148 0.00000 0.00000 33 2PX 0.00072 -0.00028 0.00132 0.00000 0.00000 34 2PY -0.00062 -0.00037 0.00058 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00057 0.00068 36 3S 0.00027 -0.00118 0.00091 0.00000 0.00000 37 3PX 0.00059 -0.00069 0.00010 0.00000 0.00000 38 3PY -0.00075 -0.00094 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00037 0.00032 40 4XX -0.00011 -0.00002 -0.00007 0.00000 0.00000 41 4YY 0.00002 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 45 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 -0.00005 -0.00003 0.00000 0.00000 52 3PX -0.00020 -0.00004 -0.00004 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S -0.00010 -0.00009 0.00004 0.00000 0.00000 63 6 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 64 2S 0.00023 0.00020 0.00009 0.00014 0.00016 65 7 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 66 2S 0.00023 0.00020 0.00009 0.00014 0.00016 67 8 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 68 2S 0.00087 0.00269 0.00001 0.00002 0.00099 69 9 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 70 2S 0.00087 0.00270 0.00001 0.00002 0.00099 71 10 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 72 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 73 11 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 74 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00002 0.00002 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00002 0.00002 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.01185 0.30616 33 2PX 0.00000 0.00000 0.38185 34 2PY 0.00000 0.00000 0.00000 0.38876 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 36 3S -0.03319 0.22327 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09184 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09869 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10073 40 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 41 4YY -0.00132 -0.00226 0.00000 0.00000 0.00000 42 4ZZ -0.00144 0.00014 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 -0.00015 -0.00103 -0.00024 0.00000 47 2S -0.00015 0.00408 0.02054 0.00482 0.00000 48 2PX -0.00102 0.02121 0.05176 0.01545 0.00000 49 2PY -0.00020 0.00432 0.01498 -0.00048 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 51 3S 0.00015 0.00275 0.02801 0.00729 0.00000 52 3PX -0.00139 0.01808 0.02031 0.00898 0.00000 53 3PY -0.00028 0.00382 0.00977 -0.00349 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 55 4XX -0.00008 0.00173 0.00024 0.00131 0.00000 56 4YY 0.00000 -0.00018 -0.00032 -0.00008 0.00000 57 4ZZ 0.00000 -0.00024 -0.00049 -0.00018 0.00000 58 4XY -0.00005 0.00080 0.00145 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00093 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00031 0.00003 0.00000 63 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2S 0.00001 -0.00015 -0.00037 0.00004 0.00008 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00001 -0.00015 -0.00037 0.00005 0.00008 67 8 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 68 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 69 9 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 70 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 71 10 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 72 2S -0.00058 0.00994 0.00047 0.02153 0.04280 73 11 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 74 2S -0.00058 0.00994 0.00047 0.02153 0.04280 75 12 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 76 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 77 13 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 78 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 79 14 H 1S 0.00000 -0.00012 -0.00045 0.00000 0.00000 80 2S 0.00012 -0.00197 -0.00691 -0.00006 0.00000 36 37 38 39 40 36 3S 0.26900 37 3PX 0.00000 0.06981 38 3PY 0.00000 0.00000 0.07869 39 3PZ 0.00000 0.00000 0.00000 0.07803 40 4XX -0.00412 0.00000 0.00000 0.00000 0.00157 41 4YY -0.00115 0.00000 0.00000 0.00000 -0.00011 42 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 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 0.00016 -0.00139 -0.00038 0.00000 -0.00009 47 2S 0.00151 0.01726 0.00436 0.00000 0.00190 48 2PX 0.02081 0.01690 0.00777 0.00000 0.00034 49 2PY 0.00361 0.01019 -0.00292 0.00000 0.00142 50 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 51 3S -0.00865 0.02418 0.00714 0.00000 0.00316 52 3PX 0.01550 0.00463 0.00574 0.00000 0.00036 53 3PY 0.00256 0.00852 -0.00558 0.00000 0.00111 54 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 55 4XX 0.00222 0.00035 0.00086 0.00000 0.00007 56 4YY -0.00046 -0.00039 -0.00037 0.00000 -0.00003 57 4ZZ -0.00077 -0.00118 -0.00038 0.00000 -0.00003 58 4XY 0.00041 0.00018 0.00019 0.00000 -0.00014 59 4XZ 0.00000 0.00000 0.00000 0.00054 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 62 2S 0.00147 0.00176 0.00035 0.00000 -0.00002 63 6 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 64 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 65 7 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 66 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 67 8 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 68 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 69 9 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 70 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 71 10 H 1S 0.03569 0.00056 0.02098 0.03886 -0.00104 72 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 73 11 H 1S 0.03569 0.00056 0.02099 0.03886 -0.00104 74 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 75 12 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 76 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 77 13 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 78 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 79 14 H 1S -0.00173 -0.00221 -0.00006 0.00000 0.00009 80 2S -0.00488 -0.00949 -0.00019 0.00000 0.00053 41 42 43 44 45 41 4YY 0.00055 42 4ZZ 0.00014 0.00107 43 4XY 0.00000 0.00000 0.00092 44 4XZ 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 46 4 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 47 2S -0.00021 -0.00025 0.00082 0.00000 0.00000 48 2PX -0.00046 -0.00045 0.00161 0.00000 0.00000 49 2PY -0.00007 -0.00016 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00095 0.00029 51 3S -0.00078 -0.00120 0.00048 0.00000 0.00000 52 3PX -0.00058 -0.00097 0.00026 0.00000 0.00000 53 3PY -0.00038 -0.00042 0.00016 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00062 0.00015 55 4XX -0.00005 -0.00003 -0.00010 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 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 0.00002 0.00002 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 0.00002 0.00000 0.00000 0.00000 67 8 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 68 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 69 9 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 70 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 71 10 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 72 2S 0.00087 0.00270 0.00001 0.00002 0.00099 73 11 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 74 2S 0.00087 0.00270 0.00001 0.00002 0.00099 75 12 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 76 2S 0.00023 0.00020 0.00009 0.00014 0.00016 77 13 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 78 2S 0.00023 0.00020 0.00009 0.00014 0.00016 79 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 80 2S -0.00010 -0.00009 0.00004 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.01168 0.30025 48 2PX 0.00000 0.00000 0.38843 49 2PY 0.00000 0.00000 0.00000 0.39662 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 51 3S -0.03297 0.22707 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10409 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10488 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 55 4XX -0.00133 -0.00273 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00059 0.00000 0.00000 0.00000 57 4ZZ -0.00147 0.00009 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 69 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 70 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 71 10 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 72 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 73 11 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 74 2S 0.00014 -0.00229 -0.00317 -0.00259 -0.00165 75 12 H 1S -0.00167 0.02722 0.00142 0.03150 0.06330 76 2S -0.00070 0.01171 0.00090 0.02019 0.04080 77 13 H 1S -0.00167 0.02722 0.00142 0.03151 0.06329 78 2S -0.00070 0.01171 0.00090 0.02020 0.04080 79 14 H 1S -0.00169 0.02755 0.04891 0.04782 0.00000 80 2S -0.00074 0.01208 0.03177 0.03073 0.00000 51 52 53 54 55 51 3S 0.27790 52 3PX 0.00000 0.08757 53 3PY 0.00000 0.00000 0.08630 54 3PZ 0.00000 0.00000 0.00000 0.08859 55 4XX -0.00179 0.00000 0.00000 0.00000 0.00116 56 4YY -0.00014 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00076 0.00000 0.00000 0.00000 -0.00024 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 -0.00004 -0.00012 0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00004 0.00000 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00004 0.00000 0.00001 0.00000 67 8 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 68 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 69 9 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 70 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 71 10 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 72 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 73 11 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 74 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 75 12 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 76 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 77 13 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 78 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 79 14 H 1S 0.03225 0.03301 0.03035 0.00000 0.00148 80 2S 0.00868 0.03355 0.03021 0.00000 0.00223 56 57 58 59 60 56 4YY 0.00040 57 4ZZ 0.00009 0.00112 58 4XY 0.00000 0.00000 0.00129 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 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 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 71 10 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 72 2S 0.00023 0.00020 0.00011 0.00016 0.00016 73 11 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 74 2S 0.00023 0.00020 0.00011 0.00016 0.00016 75 12 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 76 2S 0.00036 0.00270 0.00003 0.00006 0.00080 77 13 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 78 2S 0.00036 0.00270 0.00003 0.00006 0.00080 79 14 H 1S 0.00085 -0.00083 0.00423 0.00000 0.00000 80 2S 0.00091 -0.00239 0.00090 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21204 62 2S 0.11020 0.14654 63 6 H 1S -0.00042 -0.00645 0.21179 64 2S -0.00651 -0.01809 0.11011 0.14806 65 7 H 1S -0.00042 -0.00645 -0.00043 -0.00666 0.21179 66 2S -0.00651 -0.01809 -0.00666 -0.01918 0.11011 67 8 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 68 2S -0.00046 -0.00187 -0.00058 -0.00334 0.00037 69 9 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 70 2S -0.00046 -0.00187 0.00037 0.00450 -0.00058 71 10 H 1S 0.00000 0.00001 0.00000 0.00040 0.00000 72 2S 0.00000 -0.00004 0.00038 0.00421 -0.00002 73 11 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 74 2S 0.00000 -0.00004 -0.00002 -0.00038 0.00038 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14806 67 8 H 1S 0.00042 0.21487 68 2S 0.00450 0.11661 0.16617 69 9 H 1S -0.00060 -0.00049 -0.00787 0.21487 70 2S -0.00334 -0.00787 -0.02429 0.11661 0.16617 71 10 H 1S -0.00002 -0.00001 -0.00070 0.00000 0.00044 72 2S -0.00038 -0.00070 -0.00420 0.00044 0.00519 73 11 H 1S 0.00040 0.00000 0.00044 -0.00001 -0.00070 74 2S 0.00421 0.00044 0.00519 -0.00070 -0.00420 75 12 H 1S 0.00000 0.00000 0.00038 0.00000 -0.00002 76 2S 0.00001 0.00040 0.00421 -0.00002 -0.00038 77 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00038 78 2S 0.00000 -0.00002 -0.00038 0.00040 0.00421 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00001 -0.00004 0.00001 -0.00004 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.11661 0.16617 73 11 H 1S -0.00049 -0.00787 0.21487 74 2S -0.00787 -0.02429 0.11661 0.16617 75 12 H 1S -0.00001 -0.00058 0.00000 0.00037 0.21179 76 2S -0.00060 -0.00334 0.00042 0.00450 0.11011 77 13 H 1S 0.00000 0.00037 -0.00001 -0.00058 -0.00043 78 2S 0.00042 0.00450 -0.00060 -0.00334 -0.00666 79 14 H 1S -0.00001 -0.00046 -0.00001 -0.00046 -0.00042 80 2S -0.00043 -0.00187 -0.00043 -0.00187 -0.00645 76 77 78 79 80 76 2S 0.14806 77 13 H 1S -0.00666 0.21179 78 2S -0.01918 0.11011 0.14806 79 14 H 1S -0.00651 -0.00042 -0.00651 0.21204 80 2S -0.01809 -0.00645 -0.01809 0.11020 0.14654 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67725 3 2PX 0.69819 4 2PY 0.70863 5 2PZ 0.71296 6 3S 0.63464 7 3PX 0.29856 8 3PY 0.33784 9 3PZ 0.35380 10 4XX -0.00079 11 4YY -0.00023 12 4ZZ 0.00482 13 4XY 0.00993 14 4XZ 0.00272 15 4YZ 0.01108 16 2 C 1S 1.99207 17 2S 0.68053 18 2PX 0.68788 19 2PY 0.69596 20 2PZ 0.71435 21 3S 0.59169 22 3PX 0.23733 23 3PY 0.28656 24 3PZ 0.32830 25 4XX -0.00343 26 4YY -0.00293 27 4ZZ 0.00494 28 4XY 0.00884 29 4XZ 0.00351 30 4YZ 0.01426 31 3 C 1S 1.99207 32 2S 0.68053 33 2PX 0.68788 34 2PY 0.69596 35 2PZ 0.71435 36 3S 0.59169 37 3PX 0.23733 38 3PY 0.28655 39 3PZ 0.32830 40 4XX -0.00343 41 4YY -0.00293 42 4ZZ 0.00494 43 4XY 0.00884 44 4XZ 0.00351 45 4YZ 0.01426 46 4 C 1S 1.99188 47 2S 0.67725 48 2PX 0.69819 49 2PY 0.70863 50 2PZ 0.71296 51 3S 0.63464 52 3PX 0.29856 53 3PY 0.33784 54 3PZ 0.35380 55 4XX -0.00079 56 4YY -0.00023 57 4ZZ 0.00482 58 4XY 0.00993 59 4XZ 0.00272 60 4YZ 0.01108 61 5 H 1S 0.52710 62 2S 0.33179 63 6 H 1S 0.52690 64 2S 0.33226 65 7 H 1S 0.52690 66 2S 0.33226 67 8 H 1S 0.53120 68 2S 0.33963 69 9 H 1S 0.53120 70 2S 0.33963 71 10 H 1S 0.53120 72 2S 0.33963 73 11 H 1S 0.53120 74 2S 0.33963 75 12 H 1S 0.52690 76 2S 0.33226 77 13 H 1S 0.52690 78 2S 0.33226 79 14 H 1S 0.52710 80 2S 0.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061201 0.375232 -0.043159 0.004037 0.371842 0.377543 2 C 0.375232 4.942381 0.396413 -0.043161 -0.027475 -0.034837 3 C -0.043159 0.396413 4.942381 0.375233 0.004237 -0.004587 4 C 0.004037 -0.043161 0.375233 5.061201 -0.000154 0.000034 5 H 0.371842 -0.027475 0.004237 -0.000154 0.578997 -0.031472 6 H 0.377543 -0.034837 -0.004587 0.000034 -0.031472 0.580058 7 H 0.377543 -0.034839 -0.004588 0.000034 -0.031472 -0.032926 8 H -0.038462 0.376813 -0.041275 -0.002979 -0.002765 -0.004522 9 H -0.038463 0.376813 -0.041273 -0.002979 -0.002766 0.005291 10 H -0.002978 -0.041274 0.376814 -0.038462 -0.000040 0.004982 11 H -0.002979 -0.041273 0.376813 -0.038462 -0.000040 -0.000411 12 H 0.000034 -0.004588 -0.034838 0.377544 0.000001 0.000001 13 H 0.000034 -0.004588 -0.034839 0.377543 0.000001 0.000007 14 H -0.000154 0.004237 -0.027474 0.371841 0.000002 0.000001 7 8 9 10 11 12 1 C 0.377543 -0.038462 -0.038463 -0.002978 -0.002979 0.000034 2 C -0.034839 0.376813 0.376813 -0.041274 -0.041273 -0.004588 3 C -0.004588 -0.041275 -0.041273 0.376814 0.376813 -0.034838 4 C 0.000034 -0.002979 -0.002979 -0.038462 -0.038462 0.377544 5 H -0.031472 -0.002765 -0.002766 -0.000040 -0.000040 0.000001 6 H -0.032926 -0.004522 0.005291 0.004982 -0.000411 0.000001 7 H 0.580059 0.005291 -0.004521 -0.000411 0.004982 0.000007 8 H 0.005291 0.614267 -0.040525 -0.005613 0.006064 0.004982 9 H -0.004521 -0.040525 0.614266 0.006064 -0.005613 -0.000411 10 H -0.000411 -0.005613 0.006064 0.614267 -0.040525 -0.004522 11 H 0.004982 0.006064 -0.005613 -0.040525 0.614266 0.005291 12 H 0.000007 0.004982 -0.000411 -0.004522 0.005291 0.580058 13 H 0.000001 -0.000411 0.004982 0.005291 -0.004521 -0.032926 14 H 0.000001 -0.000040 -0.000040 -0.002765 -0.002766 -0.031472 13 14 1 C 0.000034 -0.000154 2 C -0.004588 0.004237 3 C -0.034839 -0.027474 4 C 0.377543 0.371841 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000411 -0.000040 9 H 0.004982 -0.000040 10 H 0.005291 -0.002765 11 H -0.004521 -0.002766 12 H -0.032926 -0.031472 13 H 0.580059 -0.031472 14 H -0.031472 0.578997 Mulliken atomic charges: 1 1 C -0.441272 2 C -0.239856 3 C -0.239856 4 C -0.441272 5 H 0.141104 6 H 0.140839 7 H 0.140838 8 H 0.129174 9 H 0.129174 10 H 0.129174 11 H 0.129174 12 H 0.140839 13 H 0.140838 14 H 0.141103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018492 2 C 0.018492 3 C 0.018491 4 C -0.018491 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 427.1757 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= -28.7783 YY= -28.2353 ZZ= -27.7489 XY= -0.2477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5241 YY= 0.0189 ZZ= 0.5052 XY= -0.2477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7192 YYYY= -87.8790 ZZZZ= -56.3234 XXXY= -6.1633 XXXZ= 0.0020 YYYX= -0.8852 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1951 XXZZ= -83.8435 YYZZ= -22.0854 XXYZ= 0.0002 YYXZ= 0.0006 ZZXY= 1.7149 N-N= 1.301453700381D+02 E-N=-6.256519085975D+02 KE= 1.568004193049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17597 15.88246 2 (A)--O -10.17576 15.88788 3 (A)--O -10.17003 15.88320 4 (A)--O -10.17003 15.88224 5 (A)--O -0.78719 1.31411 6 (A)--O -0.71815 1.34579 7 (A)--O -0.62574 1.36503 8 (A)--O -0.57150 1.21931 9 (A)--O -0.46276 0.85095 10 (A)--O -0.42077 0.98878 11 (A)--O -0.41337 1.07707 12 (A)--O -0.40631 0.95899 13 (A)--O -0.36433 1.09690 14 (A)--O -0.34688 1.06160 15 (A)--O -0.32875 1.26697 16 (A)--O -0.31912 1.04276 17 (A)--O -0.31755 1.27618 18 (A)--V 0.09491 0.87519 19 (A)--V 0.12076 1.00911 20 (A)--V 0.13575 0.86154 21 (A)--V 0.14571 0.90720 22 (A)--V 0.17077 0.91556 23 (A)--V 0.18377 1.16359 24 (A)--V 0.18477 1.12219 25 (A)--V 0.18747 0.93405 26 (A)--V 0.19848 0.95523 27 (A)--V 0.19889 0.89496 28 (A)--V 0.24711 1.61539 29 (A)--V 0.25720 1.22933 30 (A)--V 0.26292 1.40600 31 (A)--V 0.49726 1.73796 32 (A)--V 0.50475 1.63978 33 (A)--V 0.55519 1.59002 34 (A)--V 0.55638 1.72938 35 (A)--V 0.55693 1.61266 36 (A)--V 0.62251 2.06506 37 (A)--V 0.65416 2.77120 38 (A)--V 0.65419 1.91253 39 (A)--V 0.69752 2.63053 40 (A)--V 0.76382 2.39104 41 (A)--V 0.79334 2.66181 42 (A)--V 0.85937 2.56983 43 (A)--V 0.86079 2.58596 44 (A)--V 0.89376 2.44609 45 (A)--V 0.90567 2.58255 46 (A)--V 0.91396 2.56090 47 (A)--V 0.92343 2.46705 48 (A)--V 0.92616 2.26910 49 (A)--V 0.95353 2.76362 50 (A)--V 0.96632 2.64298 51 (A)--V 0.98924 2.71034 52 (A)--V 1.01801 1.94753 53 (A)--V 1.02430 2.13382 54 (A)--V 1.36278 2.33582 55 (A)--V 1.43476 2.57439 56 (A)--V 1.44618 2.35938 57 (A)--V 1.46704 2.62883 58 (A)--V 1.62440 2.82457 59 (A)--V 1.66963 2.63852 60 (A)--V 1.84360 2.97449 61 (A)--V 1.88124 3.14565 62 (A)--V 1.90320 3.30379 63 (A)--V 1.96102 3.14598 64 (A)--V 1.96205 3.30978 65 (A)--V 2.01301 3.35690 66 (A)--V 2.06554 3.29902 67 (A)--V 2.15892 3.51938 68 (A)--V 2.25834 3.58285 69 (A)--V 2.25914 3.62319 70 (A)--V 2.29557 3.64868 71 (A)--V 2.38767 3.73133 72 (A)--V 2.40118 3.74294 73 (A)--V 2.40229 3.78005 74 (A)--V 2.54842 4.17472 75 (A)--V 2.67664 4.21473 76 (A)--V 2.74437 4.32697 77 (A)--V 4.12734 10.17273 78 (A)--V 4.23908 10.27664 79 (A)--V 4.36144 10.29553 80 (A)--V 4.50931 10.36259 Total kinetic energy from orbitals= 1.568004193049D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321513 0.000002459 0.000000563 2 6 0.000279877 0.000068083 -0.000000523 3 6 -0.000280654 -0.000068184 -0.000000349 4 6 0.000322126 -0.000001965 0.000000154 5 1 0.000056333 0.000011598 -0.000000379 6 1 0.000017126 0.000006728 0.000052638 7 1 0.000017211 0.000006161 -0.000052701 8 1 -0.000028640 -0.000041409 -0.000070001 9 1 -0.000028451 -0.000040905 0.000070400 10 1 0.000028758 0.000041066 -0.000070193 11 1 0.000028797 0.000040965 0.000070399 12 1 -0.000016872 -0.000006689 0.000052778 13 1 -0.000016895 -0.000006427 -0.000052683 14 1 -0.000057203 -0.000011480 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322126 RMS 0.000100292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221565 RMS 0.000050139 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00316 0.00350 0.00350 0.03423 0.03423 Eigenvalues --- 0.04782 0.04782 0.05435 0.05435 0.05481 Eigenvalues --- 0.05481 0.08453 0.08453 0.12294 0.12294 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21899 0.21899 0.29057 0.29292 Eigenvalues --- 0.29292 0.33739 0.33739 0.33739 0.33739 Eigenvalues --- 0.33994 0.33995 0.33995 0.33995 0.34114 Eigenvalues --- 0.341141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.00604246D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035599 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89399 0.00022 0.00000 0.00076 0.00076 2.89474 R2 2.07138 -0.00003 0.00000 -0.00008 -0.00008 2.07131 R3 2.07339 -0.00005 0.00000 -0.00014 -0.00014 2.07325 R4 2.07339 -0.00005 0.00000 -0.00015 -0.00015 2.07325 R5 2.89884 0.00001 0.00000 0.00003 0.00003 2.89887 R6 2.07773 0.00007 0.00000 0.00020 0.00020 2.07793 R7 2.07773 0.00007 0.00000 0.00020 0.00020 2.07793 R8 2.89399 0.00022 0.00000 0.00076 0.00076 2.89474 R9 2.07773 0.00007 0.00000 0.00020 0.00020 2.07793 R10 2.07773 0.00007 0.00000 0.00020 0.00020 2.07793 R11 2.07339 -0.00005 0.00000 -0.00015 -0.00015 2.07325 R12 2.07339 -0.00005 0.00000 -0.00015 -0.00015 2.07325 R13 2.07138 -0.00003 0.00000 -0.00008 -0.00008 2.07131 A1 1.94633 -0.00008 0.00000 -0.00047 -0.00047 1.94587 A2 1.94060 0.00001 0.00000 0.00006 0.00006 1.94066 A3 1.94060 0.00001 0.00000 0.00006 0.00006 1.94066 A4 1.87856 0.00004 0.00000 0.00025 0.00025 1.87881 A5 1.87856 0.00004 0.00000 0.00025 0.00025 1.87881 A6 1.87599 -0.00002 0.00000 -0.00014 -0.00014 1.87585 A7 1.97782 0.00002 0.00000 0.00006 0.00006 1.97788 A8 1.91125 -0.00004 0.00000 -0.00039 -0.00039 1.91086 A9 1.91125 -0.00004 0.00000 -0.00039 -0.00039 1.91087 A10 1.90489 0.00002 0.00000 0.00024 0.00024 1.90513 A11 1.90489 0.00002 0.00000 0.00024 0.00023 1.90513 A12 1.84930 0.00002 0.00000 0.00026 0.00026 1.84956 A13 1.97780 0.00003 0.00000 0.00007 0.00007 1.97787 A14 1.90490 0.00002 0.00000 0.00023 0.00023 1.90513 A15 1.90490 0.00002 0.00000 0.00023 0.00023 1.90513 A16 1.91125 -0.00004 0.00000 -0.00039 -0.00039 1.91087 A17 1.91126 -0.00004 0.00000 -0.00039 -0.00039 1.91087 A18 1.84930 0.00002 0.00000 0.00026 0.00026 1.84956 A19 1.94059 0.00001 0.00000 0.00007 0.00007 1.94066 A20 1.94059 0.00001 0.00000 0.00007 0.00007 1.94066 A21 1.94635 -0.00008 0.00000 -0.00047 -0.00047 1.94587 A22 1.87599 -0.00002 0.00000 -0.00014 -0.00014 1.87585 A23 1.87856 0.00004 0.00000 0.00025 0.00025 1.87881 A24 1.87856 0.00004 0.00000 0.00025 0.00025 1.87881 D1 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D2 1.01044 -0.00001 0.00000 -0.00012 -0.00012 1.01033 D3 -1.01030 0.00001 0.00000 0.00001 0.00001 -1.01028 D4 1.04489 0.00000 0.00000 -0.00009 -0.00009 1.04480 D5 -1.08633 -0.00001 0.00000 -0.00016 -0.00016 -1.08649 D6 -3.10707 0.00001 0.00000 -0.00003 -0.00003 -3.10710 D7 -1.04476 0.00000 0.00000 0.00000 0.00000 -1.04476 D8 3.10721 -0.00001 0.00000 -0.00007 -0.00007 3.10714 D9 1.08647 0.00001 0.00000 0.00006 0.00006 1.08653 D10 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D11 -1.00681 -0.00002 0.00000 -0.00029 -0.00029 -1.00710 D12 1.00686 0.00002 0.00000 0.00027 0.00027 1.00713 D13 -1.00681 -0.00002 0.00000 -0.00030 -0.00030 -1.00710 D14 1.12795 -0.00004 0.00000 -0.00058 -0.00058 1.12738 D15 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D16 1.00686 0.00002 0.00000 0.00027 0.00027 1.00713 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 -1.12791 0.00004 0.00000 0.00055 0.00055 -1.12735 D19 1.04486 0.00000 0.00000 -0.00007 -0.00007 1.04479 D20 -1.04479 0.00000 0.00000 0.00002 0.00002 -1.04477 D21 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D22 -1.08636 -0.00001 0.00000 -0.00013 -0.00013 -1.08649 D23 3.10718 -0.00001 0.00000 -0.00005 -0.00005 3.10713 D24 1.01041 -0.00001 0.00000 -0.00009 -0.00009 1.01032 D25 -3.10710 0.00001 0.00000 0.00000 0.00000 -3.10711 D26 1.08643 0.00001 0.00000 0.00008 0.00008 1.08652 D27 -1.01034 0.00001 0.00000 0.00004 0.00004 -1.01029 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.503111D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.0995 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0002 ! ! R9 R(3,10) 1.0995 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.0995 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.5166 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 111.188 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1879 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6337 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.6336 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.4863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3207 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5065 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.5067 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1423 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.1424 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9573 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3198 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.1425 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.1425 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.5068 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.507 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9573 -DE/DX = 0.0 ! ! A19 A(3,4,12) 111.1877 -DE/DX = 0.0 ! ! A20 A(3,4,13) 111.1877 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.5174 -DE/DX = -0.0001 ! ! A22 A(12,4,13) 107.4864 -DE/DX = 0.0 ! ! A23 A(12,4,14) 107.6335 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.6335 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.996 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 57.8941 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -57.8857 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 59.868 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -62.2419 -DE/DX = 0.0 ! ! D6 D(6,1,2,9) -178.0217 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -59.8602 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) 178.0298 -DE/DX = 0.0 ! ! D9 D(7,1,2,9) 62.25 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.9984 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -57.6858 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 57.6887 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -57.6857 -DE/DX = 0.0 ! ! D14 D(8,2,3,10) 64.627 -DE/DX = 0.0 ! ! D15 D(8,2,3,11) -179.9986 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) 57.6886 -DE/DX = 0.0 ! ! D17 D(9,2,3,10) -179.9987 -DE/DX = 0.0 ! ! D18 D(9,2,3,11) -64.6243 -DE/DX = 0.0 ! ! D19 D(2,3,4,12) 59.866 -DE/DX = 0.0 ! ! D20 D(2,3,4,13) -59.862 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -179.998 -DE/DX = 0.0 ! ! D22 D(10,3,4,12) -62.2439 -DE/DX = 0.0 ! ! D23 D(10,3,4,13) 178.0282 -DE/DX = 0.0 ! ! D24 D(10,3,4,14) 57.8921 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -178.024 -DE/DX = 0.0 ! ! D26 D(11,3,4,13) 62.2481 -DE/DX = 0.0 ! ! D27 D(11,3,4,14) -57.888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H10|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Butane (CH3(CH2)2CH3)||0,1|C,1 .9618737083,0.120898828,-0.0000098783|C,0.5685955416,-0.5147597156,-0. 0000225969|C,-0.5686012362,0.5147726474,0.0000017309|C,-1.9618688893,- 0.120907431,0.000028013|H,2.7509026669,-0.6399767551,-0.0000995036|H,2 .1094967143,0.7527011923,0.8847855926|H,2.1094430513,0.7528506249,-0.8 847085834|H,0.4632394269,-1.1683553425,0.8778089285|H,0.4632374417,-1. 1683204674,-0.8778793216|H,-0.4632317519,1.1683489328,0.8778460622|H,- 0.463263818,1.1683548449,-0.8778416514|H,-2.1094445549,-0.752760846,0. 8847951293|H,-2.1094539361,-0.7528144549,-0.8846995235|H,-2.7509196134 ,0.6399460453,0.000009206||Version=x86-Win32-G03RevB.04|State=1-A|HF=- 158.4580418|RMSD=6.333e-009|RMSF=1.003e-004|Dipole=0.0000003,-0.000001 3,-0.0000005|PG=C01 [X(C4H10)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:23:30 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=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=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; --------------------- Butane (CH3(CH2)2CH3) --------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,1.9618737083,0.120898828,-0.0000098783 C,0,0.5685955416,-0.5147597156,-0.0000225969 C,0,-0.5686012362,0.5147726474,0.0000017309 C,0,-1.9618688893,-0.120907431,0.000028013 H,0,2.7509026669,-0.6399767551,-0.0000995036 H,0,2.1094967143,0.7527011923,0.8847855926 H,0,2.1094430513,0.7528506249,-0.8847085834 H,0,0.4632394269,-1.1683553425,0.8778089285 H,0,0.4632374417,-1.1683204674,-0.8778793216 H,0,-0.4632317519,1.1683489328,0.8778460622 H,0,-0.463263818,1.1683548449,-0.8778416514 H,0,-2.1094445549,-0.752760846,0.8847951293 H,0,-2.1094539361,-0.7528144549,-0.8846995235 H,0,-2.7509196134,0.6399460453,0.000009206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.534 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5314 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.5166 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.188 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 111.1879 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.6337 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.6336 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.4863 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3207 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5065 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.5067 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.1423 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.1424 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.9573 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.3198 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 109.1425 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 109.1425 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 109.5068 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 109.507 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.9573 calculate D2E/DX2 analytically ! ! A19 A(3,4,12) 111.1877 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 111.1877 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 111.5174 calculate D2E/DX2 analytically ! ! A22 A(12,4,13) 107.4864 calculate D2E/DX2 analytically ! ! A23 A(12,4,14) 107.6335 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 107.6335 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.996 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 57.8941 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -57.8857 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 59.868 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) -62.2419 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,9) -178.0217 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) -59.8602 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,8) 178.0298 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,9) 62.25 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.9984 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -57.6858 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 57.6887 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -57.6857 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,10) 64.627 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,11) -179.9986 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,4) 57.6886 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,10) -179.9987 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,11) -64.6243 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,12) 59.866 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,13) -59.862 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -179.998 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,12) -62.2439 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,13) 178.0282 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,14) 57.8921 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,12) -178.024 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,13) 62.2481 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,14) -57.888 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.961874 0.120899 -0.000010 2 6 0 0.568596 -0.514760 -0.000023 3 6 0 -0.568601 0.514773 0.000002 4 6 0 -1.961869 -0.120907 0.000028 5 1 0 2.750903 -0.639977 -0.000100 6 1 0 2.109497 0.752701 0.884786 7 1 0 2.109443 0.752851 -0.884709 8 1 0 0.463239 -1.168355 0.877809 9 1 0 0.463237 -1.168320 -0.877879 10 1 0 -0.463232 1.168349 0.877846 11 1 0 -0.463264 1.168355 -0.877842 12 1 0 -2.109445 -0.752761 0.884795 13 1 0 -2.109454 -0.752814 -0.884700 14 1 0 -2.750920 0.639946 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531433 0.000000 3 C 2.560945 1.533999 0.000000 4 C 3.931186 2.560931 1.531432 0.000000 5 H 1.096129 2.185897 3.514620 4.741271 0.000000 6 H 1.097192 2.182595 2.830488 4.256995 1.770304 7 H 1.097193 2.182594 2.830427 4.256970 1.770303 8 H 2.163018 1.099489 2.160593 2.783666 2.506653 9 H 2.163019 1.099488 2.160595 2.783691 2.506603 10 H 2.783688 2.160596 1.099489 2.163021 3.790975 11 H 2.783711 2.160596 1.099488 2.163023 3.790958 12 H 4.256970 2.830450 2.182590 1.097192 4.941532 13 H 4.256966 2.830419 2.182590 1.097192 4.941489 14 H 4.741290 3.514616 2.185905 1.096129 5.648739 6 7 8 9 10 6 H 0.000000 7 H 1.769494 0.000000 8 H 2.529955 3.083421 0.000000 9 H 3.083420 2.530007 1.755688 0.000000 10 H 2.606097 3.146092 2.513670 3.066095 0.000000 11 H 3.146223 2.606053 3.066094 2.513654 1.755688 12 H 4.479496 4.816329 2.606045 3.146173 2.529966 13 H 4.816347 4.479522 3.146087 2.606038 3.083421 14 H 4.941578 4.941518 3.790950 3.790953 2.506656 11 12 13 14 11 H 0.000000 12 H 3.083421 0.000000 13 H 2.529996 1.769495 0.000000 14 H 2.506633 1.770302 1.770302 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 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 1.961874 0.120899 -0.000010 2 6 0 0.568596 -0.514760 -0.000023 3 6 0 -0.568601 0.514773 0.000002 4 6 0 -1.961869 -0.120907 0.000028 5 1 0 2.750903 -0.639977 -0.000100 6 1 0 2.109497 0.752701 0.884786 7 1 0 2.109443 0.752851 -0.884709 8 1 0 0.463239 -1.168355 0.877809 9 1 0 0.463237 -1.168320 -0.877879 10 1 0 -0.463232 1.168349 0.877846 11 1 0 -0.463264 1.168355 -0.877842 12 1 0 -2.109445 -0.752761 0.884795 13 1 0 -2.109454 -0.752814 -0.884700 14 1 0 -2.750920 0.639946 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4169546 3.5981102 3.3801405 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.707403997251 0.228465688904 -0.000018664353 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 3.707403997251 0.228465688904 -0.000018664353 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 3.707403997251 0.228465688904 -0.000018664353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.707403997251 0.228465688904 -0.000018664353 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.074489833869 -0.972754873213 -0.000042699024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.074489833869 -0.972754873213 -0.000042699024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.074489833869 -0.972754873213 -0.000042699024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.074489833869 -0.972754873213 -0.000042699024 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.074500636513 0.972779338930 0.000003273855 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.074500636513 0.972779338930 0.000003273855 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.074500636513 0.972779338930 0.000003273855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.074500636513 0.972779338930 0.000003273855 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.707394932215 -0.228481918114 0.000052939827 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 -3.707394932215 -0.228481918114 0.000052939827 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 -3.707394932215 -0.228481918114 0.000052939827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.707394932215 -0.228481918114 0.000052939827 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.198452640664 -1.209380785142 -0.000188031625 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 5.198452640664 -1.209380785142 -0.000188031625 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.986371049658 1.422399128103 1.672002460106 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 3.986371049658 1.422399128103 1.672002460106 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.986269641344 1.422681514832 -1.671856927932 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 3.986269641344 1.422681514832 -1.671856927932 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.875395630569 -2.207871610401 1.658818475685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.875395630569 -2.207871610401 1.658818475685 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.875391878984 -2.207805705977 -1.658951493490 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 0.875391878984 -2.207805705977 -1.658951493490 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.875381168371 2.207859525825 1.658888648190 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 -0.875381168371 2.207859525825 1.658888648190 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -0.875441764465 2.207870698141 -1.658880307242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -0.875441764465 2.207870698141 -1.658880307242 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -3.986272524177 -1.422511829248 1.672020481933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -3.986272524177 -1.422511829248 1.672020481933 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -3.986290252025 -1.422613135361 -1.671839807203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -3.986290252025 -1.422613135361 -1.671839807203 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 -5.198484706533 1.209322780184 0.000017399747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 -5.198484706533 1.209322780184 0.000017399747 0.1612777588D+00 0.1000000000D+01 There are 80 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 6095675. SCF Done: E(RB+HF-LYP) = -158.458041785 A.U. after 1 cycles Convg = 0.2860D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5683072. CalDSu would require 339255 more words of memory to run efficiently. CalDSu: MaxMB= 16 is small; additional memory will improve performance. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 1. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 2. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 3. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 4. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 12 vectors were produced by pass 5. CalDSu would require 17800 more words of memory to run efficiently. CalDSu: MaxMB= 49 is small; additional memory will improve performance. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 223 with in-core refinement. CalDSu would require 348948 more words of memory to run efficiently. CalDSu: MaxMB= 15 is small; additional memory will improve performance. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17597 -10.17576 -10.17003 -10.17003 -0.78719 Alpha occ. eigenvalues -- -0.71815 -0.62574 -0.57150 -0.46276 -0.42077 Alpha occ. eigenvalues -- -0.41337 -0.40631 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31912 -0.31755 Alpha virt. eigenvalues -- 0.09491 0.12076 0.13575 0.14571 0.17077 Alpha virt. eigenvalues -- 0.18377 0.18477 0.18747 0.19847 0.19889 Alpha virt. eigenvalues -- 0.24711 0.25720 0.26292 0.49726 0.50475 Alpha virt. eigenvalues -- 0.55519 0.55638 0.55693 0.62251 0.65416 Alpha virt. eigenvalues -- 0.65419 0.69752 0.76382 0.79334 0.85937 Alpha virt. eigenvalues -- 0.86079 0.89376 0.90567 0.91396 0.92343 Alpha virt. eigenvalues -- 0.92616 0.95353 0.96632 0.98924 1.01801 Alpha virt. eigenvalues -- 1.02430 1.36278 1.43476 1.44618 1.46704 Alpha virt. eigenvalues -- 1.62440 1.66963 1.84360 1.88124 1.90320 Alpha virt. eigenvalues -- 1.96102 1.96205 2.01301 2.06554 2.15892 Alpha virt. eigenvalues -- 2.25834 2.25914 2.29557 2.38767 2.40118 Alpha virt. eigenvalues -- 2.40229 2.54842 2.67664 2.74437 4.12734 Alpha virt. eigenvalues -- 4.23908 4.36144 4.50931 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17597 -10.17576 -10.17003 -10.17003 -0.78719 1 1 C 1S 0.01215 0.01337 0.70636 0.69759 -0.08280 2 2S 0.00032 0.00060 0.03567 0.03498 0.15614 3 2PX 0.00013 -0.00003 -0.00001 0.00000 -0.04568 4 2PY 0.00003 0.00009 0.00005 0.00002 -0.01397 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00344 0.00299 -0.01314 -0.01127 0.12512 7 3PX -0.00144 -0.00137 0.00121 0.00027 -0.00720 8 3PY -0.00047 -0.00082 0.00012 0.00012 -0.00242 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00041 -0.00034 -0.00654 -0.00645 0.00442 11 4YY -0.00026 -0.00026 -0.00642 -0.00644 -0.00071 12 4ZZ -0.00024 -0.00011 -0.00642 -0.00642 -0.00156 13 4XY -0.00013 -0.00010 -0.00006 -0.00003 0.00253 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70191 0.70224 -0.01357 -0.01228 -0.12708 17 2S 0.03518 0.03561 -0.00074 -0.00087 0.24068 18 2PX 0.00005 0.00001 -0.00022 -0.00001 -0.01343 19 2PY -0.00008 0.00009 -0.00010 -0.00004 0.03659 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01041 -0.01742 0.00328 0.00313 0.18899 22 3PX -0.00129 0.00127 0.00212 0.00089 -0.00403 23 3PY 0.00033 -0.00193 0.00100 0.00019 0.00377 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00654 -0.00617 -0.00008 -0.00017 0.00218 26 4YY -0.00652 -0.00611 0.00001 -0.00005 -0.00007 27 4ZZ -0.00630 -0.00615 0.00010 0.00000 -0.00249 28 4XY 0.00013 -0.00009 -0.00005 -0.00010 -0.00197 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70208 -0.70207 0.01341 -0.01245 -0.12708 32 2S 0.03518 -0.03561 0.00073 -0.00087 0.24068 33 2PX -0.00005 0.00001 -0.00022 0.00002 0.01343 34 2PY 0.00007 0.00009 -0.00010 0.00004 -0.03659 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01042 0.01742 -0.00325 0.00317 0.18899 37 3PX 0.00129 0.00127 0.00211 -0.00091 0.00403 38 3PY -0.00032 -0.00193 0.00100 -0.00020 -0.00377 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00654 0.00617 0.00008 -0.00017 0.00218 41 4YY -0.00652 0.00610 -0.00001 -0.00005 -0.00007 42 4ZZ -0.00630 0.00615 -0.00010 0.00000 -0.00249 43 4XY 0.00013 0.00009 0.00005 -0.00010 -0.00197 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 0.01216 -0.01337 -0.69763 0.70633 -0.08280 47 2S 0.00032 -0.00060 -0.03523 0.03542 0.15615 48 2PX -0.00013 -0.00003 -0.00001 0.00000 0.04568 49 2PY -0.00003 0.00009 0.00005 -0.00002 0.01397 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00344 -0.00299 0.01300 -0.01144 0.12512 52 3PX 0.00144 -0.00137 0.00121 -0.00029 0.00720 53 3PY 0.00047 -0.00082 0.00012 -0.00012 0.00242 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00041 0.00034 0.00646 -0.00653 0.00442 56 4YY -0.00026 0.00026 0.00634 -0.00652 -0.00071 57 4ZZ -0.00024 0.00011 0.00634 -0.00650 -0.00156 58 4XY -0.00013 0.00010 0.00006 -0.00003 0.00253 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 -0.00013 -0.00009 -0.00003 -0.00006 0.04145 62 2S 0.00011 -0.00028 0.00174 0.00189 0.00672 63 6 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04468 64 2S -0.00015 0.00025 0.00203 0.00193 0.00908 65 7 H 1S -0.00013 -0.00012 0.00003 -0.00006 0.04468 66 2S -0.00015 0.00025 0.00203 0.00193 0.00908 67 8 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 68 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 69 9 H 1S -0.00008 0.00017 -0.00007 -0.00014 0.06816 70 2S 0.00206 0.00202 0.00022 -0.00021 0.01203 71 10 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 72 2S 0.00207 -0.00202 -0.00022 -0.00020 0.01203 73 11 H 1S -0.00008 -0.00017 0.00007 -0.00014 0.06816 74 2S 0.00207 -0.00202 -0.00022 -0.00020 0.01203 75 12 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04468 76 2S -0.00015 -0.00025 -0.00200 0.00195 0.00908 77 13 H 1S -0.00013 0.00012 -0.00003 -0.00006 0.04468 78 2S -0.00015 -0.00025 -0.00200 0.00195 0.00908 79 14 H 1S -0.00013 0.00009 0.00003 -0.00006 0.04145 80 2S 0.00011 0.00028 -0.00172 0.00191 0.00672 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.71815 -0.62574 -0.57150 -0.46276 -0.42077 1 1 C 1S -0.12813 -0.11295 0.05068 0.00000 -0.00317 2 2S 0.24548 0.22087 -0.10228 0.00000 0.00461 3 2PX -0.01863 0.08329 -0.07594 0.00000 -0.06475 4 2PY -0.01380 0.02415 -0.08387 0.00000 0.25229 5 2PZ 0.00000 0.00000 0.00000 0.17285 0.00001 6 3S 0.21762 0.22788 -0.10084 0.00000 0.02483 7 3PX 0.00091 0.02856 -0.02624 0.00000 -0.03241 8 3PY -0.00076 0.00896 -0.03199 0.00000 0.11109 9 3PZ 0.00000 0.00000 0.00000 0.07175 0.00000 10 4XX 0.00024 -0.00821 0.00675 0.00000 -0.00508 11 4YY 0.00014 0.00189 0.00005 0.00000 -0.00455 12 4ZZ -0.00030 0.00356 -0.00510 0.00000 0.01033 13 4XY 0.00039 -0.00568 0.00754 0.00000 0.00516 14 4XZ 0.00000 0.00000 0.00000 -0.00373 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00607 0.00000 16 2 C 1S -0.07071 0.07631 -0.10361 0.00000 0.00193 17 2S 0.13645 -0.15096 0.20992 0.00000 -0.00053 18 2PX 0.09521 0.10931 0.00502 0.00000 -0.14155 19 2PY -0.00046 0.00115 -0.15102 0.00000 0.18323 20 2PZ 0.00000 0.00000 0.00000 0.26406 0.00000 21 3S 0.11774 -0.14934 0.21254 0.00000 -0.02007 22 3PX 0.02480 0.02968 -0.00532 0.00000 -0.07159 23 3PY -0.00442 0.00448 -0.05694 0.00000 0.07636 24 3PZ 0.00000 0.00000 0.00000 0.11337 0.00000 25 4XX 0.00052 0.00963 -0.01127 0.00000 0.00187 26 4YY -0.00236 -0.00231 -0.00450 0.00000 0.00148 27 4ZZ -0.00032 -0.00221 0.00869 0.00000 -0.00657 28 4XY 0.00853 0.00872 0.00502 0.00000 -0.00040 29 4XZ 0.00000 0.00000 0.00000 -0.00331 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00732 0.00000 31 3 C 1S 0.07071 0.07631 0.10361 0.00000 0.00192 32 2S -0.13645 -0.15096 -0.20993 0.00000 -0.00052 33 2PX 0.09521 -0.10931 0.00502 0.00000 0.14154 34 2PY -0.00046 -0.00116 -0.15102 0.00000 -0.18324 35 2PZ 0.00000 0.00000 0.00000 0.26406 -0.00001 36 3S -0.11774 -0.14934 -0.21254 0.00000 -0.02007 37 3PX 0.02479 -0.02968 -0.00532 0.00000 0.07158 38 3PY -0.00442 -0.00448 -0.05694 0.00000 -0.07637 39 3PZ 0.00000 0.00000 0.00000 0.11337 0.00000 40 4XX -0.00052 0.00963 0.01127 0.00000 0.00187 41 4YY 0.00236 -0.00231 0.00450 0.00000 0.00148 42 4ZZ 0.00032 -0.00221 -0.00869 0.00000 -0.00657 43 4XY -0.00853 0.00872 -0.00502 0.00000 -0.00039 44 4XZ 0.00000 0.00000 0.00000 0.00331 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00732 0.00000 46 4 C 1S 0.12813 -0.11296 -0.05068 0.00000 -0.00317 47 2S -0.24548 0.22088 0.10228 0.00000 0.00461 48 2PX -0.01863 -0.08329 -0.07594 0.00001 0.06478 49 2PY -0.01379 -0.02415 -0.08387 0.00000 -0.25229 50 2PZ 0.00000 0.00000 0.00000 0.17286 -0.00001 51 3S -0.21762 0.22788 0.10084 0.00000 0.02482 52 3PX 0.00091 -0.02856 -0.02624 0.00000 0.03242 53 3PY -0.00076 -0.00896 -0.03199 0.00000 -0.11109 54 3PZ 0.00000 0.00000 0.00000 0.07175 0.00000 55 4XX -0.00024 -0.00821 -0.00675 0.00000 -0.00508 56 4YY -0.00014 0.00189 -0.00005 0.00000 -0.00455 57 4ZZ 0.00030 0.00356 0.00510 0.00000 0.01033 58 4XY -0.00039 -0.00568 -0.00754 0.00000 0.00516 59 4XZ 0.00000 0.00000 0.00000 0.00373 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00607 0.00000 61 5 H 1S 0.08161 0.10090 -0.03919 -0.00001 -0.13237 62 2S 0.01980 0.03670 -0.01788 -0.00001 -0.10812 63 6 H 1S 0.07868 0.09279 -0.06890 0.08023 0.08498 64 2S 0.01861 0.03104 -0.03406 0.06122 0.06374 65 7 H 1S 0.07868 0.09279 -0.06890 -0.08022 0.08500 66 2S 0.01861 0.03104 -0.03407 -0.06122 0.06375 67 8 H 1S 0.04149 -0.05928 0.12404 0.12000 -0.05711 68 2S 0.00794 -0.01782 0.05654 0.08806 -0.04143 69 9 H 1S 0.04149 -0.05928 0.12404 -0.12000 -0.05711 70 2S 0.00794 -0.01782 0.05654 -0.08806 -0.04143 71 10 H 1S -0.04149 -0.05928 -0.12404 0.12000 -0.05712 72 2S -0.00794 -0.01782 -0.05654 0.08806 -0.04143 73 11 H 1S -0.04149 -0.05928 -0.12404 -0.12000 -0.05711 74 2S -0.00794 -0.01782 -0.05654 -0.08806 -0.04143 75 12 H 1S -0.07868 0.09279 0.06890 0.08023 0.08498 76 2S -0.01861 0.03104 0.03406 0.06122 0.06373 77 13 H 1S -0.07868 0.09279 0.06890 -0.08023 0.08500 78 2S -0.01861 0.03104 0.03407 -0.06122 0.06375 79 14 H 1S -0.08161 0.10090 0.03919 -0.00001 -0.13238 80 2S -0.01980 0.03670 0.01788 0.00000 -0.10813 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.41337 -0.40631 -0.36433 -0.34688 -0.32875 1 1 C 1S -0.00584 0.00000 0.00438 0.00000 0.02607 2 2S 0.01077 0.00000 -0.01050 0.00000 -0.05611 3 2PX 0.28082 -0.00002 0.04178 0.00001 0.24293 4 2PY -0.08031 0.00000 0.29471 0.00000 0.14313 5 2PZ 0.00001 0.28296 0.00000 0.26724 0.00000 6 3S 0.01803 0.00000 -0.01495 0.00000 -0.10461 7 3PX 0.12918 -0.00001 0.02896 0.00000 0.11408 8 3PY -0.04193 0.00000 0.13778 0.00000 0.08199 9 3PZ 0.00001 0.13805 0.00000 0.13244 0.00000 10 4XX -0.00222 0.00000 -0.01279 0.00000 -0.00718 11 4YY 0.00668 0.00000 0.00173 0.00000 0.00650 12 4ZZ -0.00039 0.00000 0.01488 0.00000 0.00841 13 4XY -0.01201 0.00000 0.00920 0.00000 -0.00348 14 4XZ 0.00000 0.00085 0.00000 0.00911 0.00000 15 4YZ 0.00000 0.01330 0.00000 0.01858 0.00000 16 2 C 1S 0.03164 0.00000 -0.00750 0.00000 0.01178 17 2S -0.06886 0.00000 0.00804 0.00000 -0.03046 18 2PX -0.15851 0.00001 -0.14463 0.00000 -0.18631 19 2PY -0.14980 0.00000 -0.12722 0.00000 -0.22554 20 2PZ 0.00001 0.15609 0.00000 -0.18282 0.00000 21 3S -0.07842 0.00001 0.06155 0.00000 -0.03121 22 3PX -0.06629 0.00000 -0.07408 0.00000 -0.07858 23 3PY -0.06277 0.00000 -0.04604 0.00000 -0.10700 24 3PZ 0.00000 0.07319 0.00000 -0.09442 0.00000 25 4XX 0.00635 0.00000 -0.00804 0.00000 -0.01862 26 4YY -0.00323 0.00000 0.00220 0.00000 0.01179 27 4ZZ 0.00442 0.00000 0.00736 0.00000 0.01336 28 4XY -0.00610 0.00000 0.00369 0.00000 -0.00323 29 4XZ 0.00000 0.00834 0.00000 0.01063 0.00000 30 4YZ 0.00000 -0.00780 0.00000 0.01110 0.00000 31 3 C 1S -0.03164 0.00000 0.00750 0.00000 0.01178 32 2S 0.06886 0.00000 -0.00803 0.00000 -0.03046 33 2PX -0.15852 0.00000 -0.14463 0.00000 0.18631 34 2PY -0.14978 0.00001 -0.12722 0.00001 0.22554 35 2PZ -0.00001 -0.15609 0.00000 -0.18282 0.00000 36 3S 0.07842 -0.00001 -0.06155 0.00000 -0.03121 37 3PX -0.06630 0.00000 -0.07409 0.00000 0.07858 38 3PY -0.06276 0.00001 -0.04604 0.00000 0.10700 39 3PZ 0.00000 -0.07319 0.00000 -0.09442 0.00000 40 4XX -0.00635 0.00000 0.00804 0.00000 -0.01862 41 4YY 0.00323 0.00000 -0.00220 0.00000 0.01179 42 4ZZ -0.00442 0.00000 -0.00736 0.00000 0.01336 43 4XY 0.00610 0.00000 -0.00369 0.00000 -0.00323 44 4XZ 0.00000 0.00834 0.00000 -0.01063 0.00000 45 4YZ 0.00000 -0.00780 0.00000 -0.01110 0.00000 46 4 C 1S 0.00584 0.00000 -0.00438 0.00000 0.02607 47 2S -0.01077 0.00000 0.01050 0.00000 -0.05611 48 2PX 0.28082 -0.00002 0.04177 0.00000 -0.24292 49 2PY -0.08028 0.00001 0.29471 -0.00001 -0.14313 50 2PZ -0.00002 -0.28295 0.00001 0.26724 0.00000 51 3S -0.01803 0.00000 0.01495 0.00000 -0.10461 52 3PX 0.12918 -0.00001 0.02896 0.00000 -0.11408 53 3PY -0.04192 0.00001 0.13779 0.00000 -0.08199 54 3PZ -0.00001 -0.13805 0.00000 0.13244 0.00000 55 4XX 0.00222 0.00000 0.01279 0.00000 -0.00718 56 4YY -0.00668 0.00000 -0.00173 0.00000 0.00650 57 4ZZ 0.00039 0.00000 -0.01488 0.00000 0.00841 58 4XY 0.01201 0.00000 -0.00920 0.00000 -0.00348 59 4XZ 0.00000 0.00085 0.00000 -0.00911 0.00000 60 4YZ 0.00000 0.01330 0.00000 -0.01858 0.00000 61 5 H 1S 0.16546 -0.00002 -0.12705 -0.00001 0.02471 62 2S 0.12983 -0.00002 -0.11907 -0.00001 0.04183 63 6 H 1S -0.00022 0.14185 0.11413 0.15302 0.05883 64 2S -0.00262 0.11110 0.10177 0.14135 0.07513 65 7 H 1S -0.00025 -0.14184 0.11416 -0.15300 0.05884 66 2S -0.00264 -0.11109 0.10179 -0.14134 0.07514 67 8 H 1S 0.03208 0.07481 0.06443 -0.10010 0.10140 68 2S 0.03495 0.05552 0.04936 -0.08625 0.11071 69 9 H 1S 0.03207 -0.07481 0.06443 0.10011 0.10139 70 2S 0.03495 -0.05552 0.04937 0.08626 0.11070 71 10 H 1S -0.03208 -0.07480 -0.06443 -0.10010 0.10140 72 2S -0.03495 -0.05552 -0.04937 -0.08625 0.11070 73 11 H 1S -0.03207 0.07481 -0.06443 0.10011 0.10139 74 2S -0.03494 0.05552 -0.04936 0.08626 0.11070 75 12 H 1S 0.00021 -0.14185 -0.11414 0.15302 0.05883 76 2S 0.00261 -0.11110 -0.10178 0.14136 0.07513 77 13 H 1S 0.00024 0.14184 -0.11416 -0.15300 0.05884 78 2S 0.00263 0.11109 -0.10179 -0.14134 0.07514 79 14 H 1S -0.16545 0.00002 0.12705 -0.00001 0.02471 80 2S -0.12982 0.00002 0.11907 -0.00001 0.04183 16 17 18 19 20 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.31912 -0.31755 0.09491 0.12076 0.13575 1 1 C 1S 0.00000 0.00853 -0.05446 0.11259 0.00000 2 2S 0.00000 -0.01847 0.06567 -0.13588 0.00000 3 2PX 0.00000 0.18779 0.10488 -0.06026 0.00000 4 2PY 0.00000 -0.11345 0.06560 -0.00845 0.00001 5 2PZ -0.13680 0.00000 0.00001 0.00001 -0.19170 6 3S 0.00000 -0.03760 0.89688 -1.78397 -0.00003 7 3PX 0.00000 0.10310 0.33818 -0.21388 0.00001 8 3PY 0.00000 -0.04727 0.27556 -0.01791 0.00002 9 3PZ -0.05047 0.00000 0.00003 0.00002 -0.45933 10 4XX 0.00000 0.01086 -0.00215 0.00759 0.00000 11 4YY 0.00000 -0.00179 -0.00195 0.01009 0.00000 12 4ZZ 0.00000 -0.00621 -0.00872 0.00840 0.00000 13 4XY 0.00000 -0.01680 0.00782 -0.00348 0.00000 14 4XZ -0.00827 0.00000 0.00000 0.00000 0.00676 15 4YZ -0.01457 0.00000 0.00000 0.00000 0.00530 16 2 C 1S 0.00000 -0.01766 -0.06802 0.01027 0.00000 17 2S 0.00000 0.03784 0.08389 -0.00732 0.00000 18 2PX 0.00001 -0.26252 -0.00447 0.05720 0.00000 19 2PY 0.00000 0.21718 -0.13850 0.00802 0.00001 20 2PZ 0.27303 0.00001 0.00000 0.00000 -0.22686 21 3S 0.00000 0.07550 1.09843 -0.27319 -0.00001 22 3PX 0.00000 -0.11033 -0.01529 0.46203 0.00002 23 3PY 0.00000 0.11272 -0.50676 -0.06631 0.00003 24 3PZ 0.10905 0.00000 -0.00002 0.00000 -0.51466 25 4XX 0.00000 0.00488 -0.00595 -0.01126 0.00000 26 4YY 0.00000 -0.00235 0.00171 0.00670 0.00000 27 4ZZ 0.00000 -0.00856 -0.01054 0.00617 0.00000 28 4XY 0.00000 -0.01479 -0.00177 -0.00655 0.00000 29 4XZ -0.00180 0.00000 0.00000 0.00000 -0.00231 30 4YZ -0.02749 0.00000 0.00000 0.00000 -0.01112 31 3 C 1S 0.00000 -0.01766 -0.06802 -0.01027 0.00000 32 2S 0.00000 0.03784 0.08389 0.00732 0.00000 33 2PX -0.00001 0.26252 0.00447 0.05720 0.00000 34 2PY 0.00000 -0.21718 0.13850 0.00802 0.00001 35 2PZ -0.27303 -0.00001 0.00000 0.00000 -0.22686 36 3S 0.00000 0.07550 1.09841 0.27320 0.00005 37 3PX 0.00000 0.11033 0.01528 0.46203 -0.00002 38 3PY 0.00000 -0.11272 0.50676 -0.06630 0.00000 39 3PZ -0.10905 0.00000 0.00000 0.00001 -0.51465 40 4XX 0.00000 0.00488 -0.00595 0.01126 0.00000 41 4YY 0.00000 -0.00235 0.00171 -0.00670 0.00000 42 4ZZ 0.00000 -0.00856 -0.01054 -0.00617 0.00000 43 4XY 0.00000 -0.01479 -0.00177 0.00655 0.00000 44 4XZ -0.00180 0.00000 0.00000 0.00000 0.00231 45 4YZ -0.02749 0.00000 0.00000 0.00000 0.01112 46 4 C 1S 0.00000 0.00853 -0.05446 -0.11259 0.00000 47 2S 0.00000 -0.01847 0.06567 0.13588 0.00000 48 2PX 0.00000 -0.18779 -0.10488 -0.06026 -0.00001 49 2PY 0.00000 0.11345 -0.06560 -0.00845 0.00001 50 2PZ 0.13680 0.00001 0.00001 0.00000 -0.19171 51 3S 0.00000 -0.03760 0.89687 1.78397 0.00002 52 3PX 0.00000 -0.10310 -0.33817 -0.21388 -0.00004 53 3PY 0.00000 0.04727 -0.27558 -0.01792 0.00001 54 3PZ 0.05047 0.00000 0.00002 0.00000 -0.45934 55 4XX 0.00000 0.01086 -0.00215 -0.00759 0.00000 56 4YY 0.00000 -0.00179 -0.00195 -0.01009 0.00000 57 4ZZ 0.00000 -0.00621 -0.00872 -0.00840 0.00000 58 4XY 0.00000 -0.01680 0.00782 0.00348 0.00000 59 4XZ -0.00827 0.00000 0.00000 0.00000 -0.00675 60 4YZ -0.01457 0.00000 0.00000 0.00000 -0.00530 61 5 H 1S 0.00001 0.15580 -0.02404 0.01850 0.00000 62 2S 0.00000 0.16337 -0.45515 0.81760 -0.00004 63 6 H 1S -0.09278 -0.04537 -0.00145 0.01462 0.03357 64 2S -0.11296 -0.05065 -0.51238 0.72464 0.61629 65 7 H 1S 0.09277 -0.04539 -0.00145 0.01462 -0.03357 66 2S 0.11295 -0.05066 -0.51234 0.72467 -0.61625 67 8 H 1S 0.17235 -0.06101 0.00009 0.01435 0.06006 68 2S 0.19498 -0.07370 -0.68770 0.11985 0.76926 69 9 H 1S -0.17236 -0.06101 0.00009 0.01435 -0.06006 70 2S -0.19498 -0.07370 -0.68770 0.11987 -0.76922 71 10 H 1S -0.17235 -0.06101 0.00009 -0.01435 0.06006 72 2S -0.19498 -0.07370 -0.68768 -0.11989 0.76921 73 11 H 1S 0.17236 -0.06101 0.00009 -0.01435 -0.06006 74 2S 0.19498 -0.07370 -0.68769 -0.11986 -0.76926 75 12 H 1S 0.09278 -0.04537 -0.00145 -0.01462 0.03357 76 2S 0.11296 -0.05065 -0.51238 -0.72466 0.61629 77 13 H 1S -0.09277 -0.04538 -0.00145 -0.01462 -0.03357 78 2S -0.11295 -0.05066 -0.51235 -0.72466 -0.61628 79 14 H 1S 0.00000 0.15580 -0.02404 -0.01850 0.00000 80 2S 0.00000 0.16337 -0.45513 -0.81760 -0.00007 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14571 0.17077 0.18377 0.18477 0.18747 1 1 C 1S -0.01017 -0.03160 -0.02028 -0.09154 -0.00002 2 2S -0.00631 0.02226 0.01436 0.08970 0.00001 3 2PX -0.02832 -0.15247 0.04427 0.13190 0.00004 4 2PY 0.19858 0.19565 -0.17459 -0.03096 -0.00007 5 2PZ 0.00001 0.00002 -0.00008 -0.00004 0.29313 6 3S 0.28042 0.65470 0.32784 1.62253 0.00027 7 3PX -0.12550 -0.70360 0.08659 0.13087 0.00007 8 3PY 0.47969 0.67806 -0.74211 -0.26434 -0.00029 9 3PZ 0.00000 0.00005 -0.00020 -0.00014 0.96884 10 4XX 0.00612 0.00148 -0.01663 -0.00679 -0.00001 11 4YY -0.00511 0.00372 -0.00105 -0.01146 0.00000 12 4ZZ -0.00385 -0.01083 0.01153 -0.00312 0.00000 13 4XY -0.00666 -0.01337 0.00454 -0.00926 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00302 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01159 16 2 C 1S 0.05564 0.03719 0.09915 0.06442 0.00004 17 2S -0.03115 -0.04882 -0.11946 -0.06422 -0.00004 18 2PX 0.02024 -0.04055 0.07304 -0.06405 0.00003 19 2PY 0.18566 -0.00648 0.01300 0.07352 0.00000 20 2PZ 0.00002 0.00001 -0.00009 0.00001 0.01399 21 3S -1.13804 -0.47858 -1.59361 -1.24361 -0.00068 22 3PX 0.15450 -0.35029 0.16478 -0.25139 0.00010 23 3PY 0.31010 -0.39042 0.10881 0.37244 0.00001 24 3PZ 0.00007 0.00004 -0.00033 0.00003 -0.10255 25 4XX -0.01152 0.00288 0.01888 0.00075 0.00001 26 4YY 0.01964 0.01542 0.00013 -0.00091 0.00000 27 4ZZ 0.00767 -0.00706 -0.00001 0.01163 0.00000 28 4XY 0.00368 0.01342 -0.01226 0.00264 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01543 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01158 31 3 C 1S -0.05564 0.03719 -0.09923 0.06431 -0.00003 32 2S 0.03115 -0.04882 0.11954 -0.06409 0.00003 33 2PX 0.02024 0.04054 0.07296 0.06413 0.00004 34 2PY 0.18566 0.00648 0.01308 -0.07350 -0.00002 35 2PZ 0.00000 -0.00003 0.00009 0.00002 -0.01401 36 3S 1.13808 -0.47858 1.59500 -1.24178 0.00047 37 3PX 0.15450 0.35030 0.16450 0.25160 0.00014 38 3PY 0.31011 0.39042 0.10924 -0.37231 -0.00008 39 3PZ -0.00003 -0.00008 0.00031 0.00003 0.10250 40 4XX 0.01152 0.00288 -0.01888 0.00073 0.00000 41 4YY -0.01964 0.01542 -0.00013 -0.00091 0.00000 42 4ZZ -0.00767 -0.00706 -0.00001 0.01163 0.00000 43 4XY -0.00368 0.01342 0.01226 0.00265 0.00000 44 4XZ 0.00000 0.00000 -0.00001 0.00000 0.01543 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01158 46 4 C 1S 0.01017 -0.03160 0.02038 -0.09152 0.00000 47 2S 0.00631 0.02226 -0.01446 0.08969 0.00000 48 2PX -0.02833 0.15247 0.04443 -0.13184 0.00000 49 2PY 0.19858 -0.19564 -0.17463 0.03076 -0.00003 50 2PZ 0.00001 -0.00001 0.00008 0.00002 -0.29311 51 3S -0.28042 0.65469 -0.32967 1.62216 -0.00001 52 3PX -0.12553 0.70360 0.08677 -0.13078 -0.00003 53 3PY 0.47969 -0.67802 -0.74241 0.26350 -0.00013 54 3PZ 0.00002 -0.00004 0.00021 0.00005 -0.96875 55 4XX -0.00612 0.00148 0.01664 -0.00677 0.00000 56 4YY 0.00511 0.00372 0.00106 -0.01146 0.00000 57 4ZZ 0.00385 -0.01083 -0.01152 -0.00314 0.00000 58 4XY 0.00666 -0.01337 -0.00453 -0.00926 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00302 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01159 61 5 H 1S 0.03108 0.08296 -0.08722 0.00158 -0.00003 62 2S 0.56130 1.04997 -0.95766 -0.95647 -0.00036 63 6 H 1S -0.02437 -0.04167 0.04457 -0.02294 -0.07223 64 2S -0.50037 -0.65203 0.40515 -0.51468 -1.08420 65 7 H 1S -0.02437 -0.04167 0.04452 -0.02296 0.07225 66 2S -0.50045 -0.65207 0.40470 -0.51493 1.08429 67 8 H 1S 0.04718 -0.00151 0.00041 0.03944 -0.05542 68 2S 0.78963 0.02609 0.66720 0.66178 -0.09429 69 9 H 1S 0.04719 -0.00150 0.00036 0.03943 0.05542 70 2S 0.78976 0.02616 0.66651 0.66181 0.09480 71 10 H 1S -0.04719 -0.00150 -0.00045 0.03943 0.05543 72 2S -0.78971 0.02620 -0.66792 0.66097 0.09446 73 11 H 1S -0.04718 -0.00151 -0.00040 0.03944 -0.05542 74 2S -0.78973 0.02605 -0.66728 0.66110 -0.09473 75 12 H 1S 0.02437 -0.04166 -0.04455 -0.02301 0.07222 76 2S 0.50037 -0.65196 -0.40463 -0.51533 1.08407 77 13 H 1S 0.02437 -0.04168 -0.04449 -0.02300 -0.07225 78 2S 0.50045 -0.65211 -0.40407 -0.51519 -1.08424 79 14 H 1S -0.03109 0.08296 0.08722 0.00168 0.00002 80 2S -0.56132 1.04994 0.95876 -0.95539 0.00012 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19847 0.19889 0.24711 0.25720 0.26292 1 1 C 1S 0.00001 -0.00001 -0.05175 -0.03451 0.00760 2 2S -0.00001 0.00000 0.05801 -0.01086 -0.03100 3 2PX -0.00001 0.00000 -0.21965 -0.07219 0.18968 4 2PY 0.00007 -0.00002 0.03518 -0.23260 0.07463 5 2PZ 0.03358 0.20309 -0.00001 -0.00003 -0.00003 6 3S -0.00009 0.00013 0.77589 1.04653 -0.01925 7 3PX 0.00000 -0.00005 -1.19561 -0.96930 0.41545 8 3PY 0.00023 -0.00008 0.05838 -0.76167 0.68490 9 3PZ 0.39453 0.93519 0.00001 -0.00012 -0.00005 10 4XX 0.00001 0.00000 -0.03267 -0.00713 -0.00021 11 4YY 0.00000 0.00000 0.01653 0.00430 0.01735 12 4ZZ 0.00000 0.00000 0.00774 -0.00061 -0.01712 13 4XY 0.00000 0.00000 -0.00636 -0.02138 0.01322 14 4XZ 0.02197 0.00838 0.00000 0.00000 0.00000 15 4YZ 0.00634 -0.01196 0.00000 0.00000 0.00000 16 2 C 1S -0.00003 0.00001 0.08722 0.03342 0.02910 17 2S 0.00003 0.00000 -0.06286 -0.01472 -0.00187 18 2PX -0.00002 -0.00001 -0.12512 -0.20522 0.30779 19 2PY 0.00002 0.00001 -0.23990 -0.13982 -0.17057 20 2PZ -0.31030 -0.18049 -0.00003 0.00002 0.00000 21 3S 0.00050 -0.00013 -1.83626 -0.75187 -0.74347 22 3PX -0.00008 -0.00008 -0.05553 -1.25065 1.46892 23 3PY 0.00005 -0.00004 -1.10121 -0.92789 -1.02660 24 3PZ -1.32910 -0.68647 -0.00012 0.00006 -0.00002 25 4XX -0.00001 0.00000 0.01771 0.00513 -0.00979 26 4YY 0.00000 0.00000 0.00087 0.01482 0.01970 27 4ZZ 0.00000 0.00000 -0.00891 -0.01203 -0.00632 28 4XY 0.00000 0.00000 -0.00081 0.00581 -0.02363 29 4XZ -0.01354 0.02194 0.00000 0.00000 0.00000 30 4YZ 0.00143 -0.01294 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00001 -0.08722 0.03342 -0.02911 32 2S -0.00004 -0.00001 0.06286 -0.01472 0.00187 33 2PX -0.00001 0.00001 -0.12512 0.20527 0.30776 34 2PY 0.00002 0.00000 -0.23991 0.13979 -0.17058 35 2PZ 0.31056 -0.18005 0.00002 0.00001 0.00000 36 3S -0.00053 -0.00013 1.83626 -0.75176 0.74363 37 3PX 0.00000 0.00011 -0.05553 1.25088 1.46869 38 3PY 0.00009 0.00003 -1.10123 0.92773 -1.02675 39 3PZ 1.33008 -0.68460 0.00010 0.00002 -0.00001 40 4XX 0.00001 0.00000 -0.01771 0.00513 0.00979 41 4YY 0.00000 0.00000 -0.00087 0.01482 -0.01970 42 4ZZ 0.00000 0.00000 0.00891 -0.01203 0.00632 43 4XY 0.00000 0.00000 0.00081 0.00582 0.02363 44 4XZ -0.01351 -0.02196 0.00000 0.00000 0.00000 45 4YZ 0.00141 0.01294 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 -0.00001 0.05175 -0.03451 -0.00759 47 2S 0.00001 0.00000 -0.05801 -0.01085 0.03100 48 2PX 0.00001 0.00001 -0.21965 0.07222 0.18967 49 2PY 0.00005 0.00003 0.03518 0.23262 0.07460 50 2PZ -0.03387 0.20307 0.00001 -0.00002 0.00001 51 3S 0.00014 0.00013 -0.77591 1.04652 0.01903 52 3PX 0.00008 0.00008 -1.19563 0.96935 0.41526 53 3PY 0.00018 0.00011 0.05837 0.76181 0.68476 54 3PZ -0.39584 0.93472 0.00001 -0.00008 0.00002 55 4XX -0.00001 0.00000 0.03267 -0.00712 0.00022 56 4YY 0.00000 0.00000 -0.01653 0.00430 -0.01735 57 4ZZ 0.00000 0.00000 -0.00774 -0.00061 0.01712 58 4XY 0.00000 0.00000 0.00636 -0.02139 -0.01321 59 4XZ 0.02198 -0.00835 0.00000 0.00000 0.00000 60 4YZ 0.00633 0.01197 0.00000 0.00000 0.00000 61 5 H 1S 0.00003 0.00001 0.01108 0.05792 -0.03303 62 2S 0.00033 0.00001 0.61950 -0.32090 -0.08843 63 6 H 1S 0.03438 -0.05864 0.04716 0.02080 -0.02580 64 2S -0.17345 -0.90460 -0.13789 0.40269 -0.41289 65 7 H 1S -0.03441 0.05864 0.04716 0.02079 -0.02581 66 2S 0.17314 0.90454 -0.13798 0.40253 -0.41309 67 8 H 1S 0.02972 0.05133 -0.04206 -0.03813 -0.01818 68 2S 1.16624 0.71641 -0.19166 -0.44840 -0.26207 69 9 H 1S -0.02972 -0.05133 -0.04207 -0.03813 -0.01819 70 2S -1.16655 -0.71640 -0.19185 -0.44826 -0.26209 71 10 H 1S -0.02980 0.05128 0.04206 -0.03813 0.01819 72 2S -1.16728 0.71476 0.19167 -0.44832 0.26212 73 11 H 1S 0.02979 -0.05129 0.04207 -0.03813 0.01820 74 2S 1.16754 -0.71472 0.19186 -0.44824 0.26217 75 12 H 1S -0.03430 -0.05869 -0.04716 0.02080 0.02580 76 2S 0.17467 -0.90440 0.13792 0.40275 0.41287 77 13 H 1S 0.03432 0.05869 -0.04716 0.02079 0.02580 78 2S -0.17446 0.90445 0.13797 0.40263 0.41298 79 14 H 1S -0.00002 0.00000 -0.01108 0.05792 0.03302 80 2S -0.00019 -0.00006 -0.61953 -0.32088 0.08850 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49726 0.50475 0.55519 0.55638 0.55693 1 1 C 1S 0.00567 0.01082 0.00000 -0.00084 0.00000 2 2S 0.12743 -0.04184 -0.00004 -0.05023 -0.00008 3 2PX -0.50776 -0.03039 0.00007 0.08441 0.00014 4 2PY -0.00414 -0.38063 -0.00005 -0.07080 -0.00012 5 2PZ 0.00001 -0.00002 -0.27800 -0.00054 0.48670 6 3S -0.31059 0.43042 0.00022 0.28883 0.00044 7 3PX 0.90277 0.17364 -0.00015 -0.19038 -0.00032 8 3PY 0.05998 0.68932 0.00023 0.31643 0.00051 9 3PZ -0.00001 0.00003 0.51681 0.00105 -0.94903 10 4XX 0.00843 0.08178 -0.00001 -0.00822 -0.00002 11 4YY 0.00394 0.00133 0.00002 0.01368 0.00001 12 4ZZ 0.01506 -0.06389 -0.00002 -0.01148 0.00000 13 4XY 0.06071 0.00020 0.00002 0.02441 0.00004 14 4XZ 0.00000 0.00000 -0.02782 0.00001 0.01071 15 4YZ 0.00000 0.00001 -0.05684 -0.00007 0.07582 16 2 C 1S 0.01290 0.00053 0.00001 0.00835 0.00001 17 2S -0.11738 0.00052 0.00006 0.06870 0.00009 18 2PX 0.30239 0.40827 -0.00016 -0.17478 -0.00025 19 2PY 0.00969 0.15269 0.00050 0.58869 0.00089 20 2PZ 0.00000 0.00000 -0.23631 0.00000 0.13981 21 3S 0.88493 0.15605 0.00026 0.31693 0.00052 22 3PX -0.24870 -0.55923 0.00014 0.14826 0.00020 23 3PY 0.17798 -0.46096 -0.00098 -1.18375 -0.00180 24 3PZ 0.00001 0.00000 0.37814 -0.00027 -0.05071 25 4XX 0.09561 0.01972 0.00005 0.05716 0.00009 26 4YY -0.01705 -0.00123 0.00003 0.04292 0.00007 27 4ZZ -0.05330 -0.01472 -0.00005 -0.05990 -0.00009 28 4XY 0.01294 0.04345 -0.00006 -0.06622 -0.00010 29 4XZ 0.00000 0.00000 0.00430 0.00005 -0.03626 30 4YZ 0.00000 0.00000 0.08196 -0.00002 -0.03347 31 3 C 1S -0.01290 0.00053 0.00001 0.00835 0.00001 32 2S 0.11738 0.00054 0.00005 0.06871 0.00012 33 2PX 0.30246 -0.40823 0.00015 0.17479 0.00028 34 2PY 0.00971 -0.15269 -0.00048 -0.58870 -0.00092 35 2PZ 0.00000 0.00000 -0.23628 0.00041 -0.13985 36 3S -0.88496 0.15589 0.00026 0.31692 0.00046 37 3PX -0.24880 0.55919 -0.00012 -0.14826 -0.00025 38 3PY 0.17791 0.46101 0.00097 1.18377 0.00184 39 3PZ -0.00001 0.00002 0.37813 -0.00038 0.05076 40 4XX -0.09561 0.01971 0.00004 0.05716 0.00009 41 4YY 0.01705 -0.00122 0.00004 0.04292 0.00007 42 4ZZ 0.05330 -0.01471 -0.00005 -0.05991 -0.00009 43 4XY -0.01295 0.04345 -0.00006 -0.06622 -0.00010 44 4XZ 0.00000 0.00000 -0.00429 0.00006 -0.03626 45 4YZ 0.00000 0.00000 -0.08196 0.00012 -0.03349 46 4 C 1S -0.00567 0.01082 0.00000 -0.00084 0.00000 47 2S -0.12742 -0.04186 -0.00004 -0.05023 -0.00007 48 2PX -0.50775 0.03031 -0.00009 -0.08440 -0.00013 49 2PY -0.00420 0.38063 0.00004 0.07080 0.00013 50 2PZ 0.00001 0.00000 -0.27791 0.00096 -0.48676 51 3S 0.31052 0.43047 0.00023 0.28886 0.00044 52 3PX 0.90279 -0.17348 0.00019 0.19038 0.00029 53 3PY 0.06009 -0.68931 -0.00023 -0.31644 -0.00052 54 3PZ -0.00001 -0.00001 0.51664 -0.00188 0.94914 55 4XX -0.00844 0.08178 -0.00001 -0.00822 -0.00001 56 4YY -0.00394 0.00133 0.00002 0.01368 0.00003 57 4ZZ -0.01505 -0.06390 -0.00001 -0.01148 -0.00002 58 4XY -0.06071 0.00019 0.00002 0.02441 0.00004 59 4XZ 0.00000 0.00000 0.02782 -0.00004 0.01071 60 4YZ 0.00000 0.00000 0.05683 -0.00016 0.07583 61 5 H 1S -0.23455 0.15284 -0.00009 -0.13039 -0.00022 62 2S 0.07543 -0.08040 0.00009 0.11004 0.00017 63 6 H 1S 0.01665 -0.19912 -0.24859 0.02441 0.29495 64 2S -0.02351 -0.07179 -0.03724 -0.10602 0.09834 65 7 H 1S 0.01666 -0.19914 0.24862 0.02489 -0.29485 66 2S -0.02350 -0.07181 0.03708 -0.10582 -0.09865 67 8 H 1S -0.13978 -0.02606 -0.32913 -0.17045 0.13850 68 2S 0.04883 -0.08049 0.02974 -0.11724 -0.10658 69 9 H 1S -0.13978 -0.02605 0.32885 -0.17057 -0.13903 70 2S 0.04884 -0.08048 -0.02993 -0.11751 0.10620 71 10 H 1S 0.13979 -0.02604 -0.32911 -0.17002 -0.13908 72 2S -0.04882 -0.08051 0.02972 -0.11758 0.10622 73 11 H 1S 0.13978 -0.02602 0.32883 -0.17100 0.13856 74 2S -0.04882 -0.08049 -0.02991 -0.11718 -0.10657 75 12 H 1S -0.01662 -0.19913 -0.24853 0.02530 -0.29492 76 2S 0.02351 -0.07178 -0.03722 -0.10573 -0.09867 77 13 H 1S -0.01663 -0.19914 0.24857 0.02398 0.29498 78 2S 0.02351 -0.07181 0.03706 -0.10612 0.09834 79 14 H 1S 0.23453 0.15288 -0.00010 -0.13039 -0.00019 80 2S -0.07541 -0.08042 0.00009 0.11004 0.00017 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62251 0.65416 0.65419 0.69752 0.76382 1 1 C 1S -0.01532 -0.03785 0.00096 -0.00535 -0.03519 2 2S 0.13890 0.22215 -0.00563 0.01130 0.03131 3 2PX -0.23906 -0.64293 0.01624 -0.10269 -0.25571 4 2PY -0.57053 -0.24708 0.00629 0.01925 0.22649 5 2PZ 0.00001 -0.01328 -0.52427 -0.00001 -0.00003 6 3S -0.13810 -0.25173 0.00642 -0.08132 -0.38268 7 3PX 0.23975 1.09410 -0.02765 0.19239 1.29979 8 3PY 1.25411 0.39574 -0.01010 -0.27741 -0.34730 9 3PZ -0.00001 0.03138 1.23900 0.00003 0.00010 10 4XX 0.02732 -0.02750 0.00070 -0.02214 -0.03532 11 4YY 0.03815 -0.00655 0.00017 -0.00184 -0.03007 12 4ZZ -0.05093 0.02801 -0.00072 0.00652 0.02180 13 4XY -0.05107 -0.00196 0.00004 -0.02510 -0.03309 14 4XZ 0.00000 0.00084 0.03307 0.00000 0.00001 15 4YZ 0.00002 -0.00150 -0.05893 0.00000 0.00000 16 2 C 1S 0.03843 0.03363 -0.00085 0.03990 -0.00607 17 2S -0.05189 -0.17506 0.00444 -0.35517 -0.11169 18 2PX -0.18867 -0.37750 0.00957 0.34128 -0.59586 19 2PY 0.03867 -0.07459 0.00189 -0.65715 -0.27059 20 2PZ -0.00001 0.01037 0.40971 -0.00002 0.00010 21 3S -0.41348 0.60432 -0.01536 1.21105 0.53010 22 3PX 0.76290 0.56289 -0.01428 -0.97422 1.20591 23 3PY -0.57339 0.30288 -0.00768 1.66072 0.66999 24 3PZ -0.00002 -0.02218 -0.87651 0.00006 -0.00026 25 4XX 0.03040 0.04381 -0.00111 0.01285 0.03098 26 4YY 0.00983 0.00823 -0.00021 0.00634 -0.04379 27 4ZZ -0.01806 -0.03615 0.00091 -0.00580 0.00878 28 4XY 0.04732 0.05041 -0.00127 -0.06435 0.02620 29 4XZ 0.00000 0.00047 0.01860 0.00000 0.00000 30 4YZ 0.00000 -0.00164 -0.06479 0.00000 0.00000 31 3 C 1S -0.03844 0.03363 -0.00085 -0.03990 0.00607 32 2S 0.05190 -0.17505 0.00442 0.35517 0.11170 33 2PX -0.18868 0.37749 -0.00960 0.34127 -0.59587 34 2PY 0.03865 0.07459 -0.00188 -0.65714 -0.27059 35 2PZ 0.00000 0.01037 0.40971 0.00001 -0.00010 36 3S 0.41349 0.60433 -0.01530 -1.21107 -0.53014 37 3PX 0.76290 -0.56285 0.01437 -0.97419 1.20595 38 3PY -0.57336 -0.30289 0.00764 1.66072 0.67001 39 3PZ 0.00002 -0.02218 -0.87651 -0.00004 0.00027 40 4XX -0.03040 0.04381 -0.00111 -0.01285 -0.03098 41 4YY -0.00983 0.00823 -0.00021 -0.00634 0.04379 42 4ZZ 0.01806 -0.03615 0.00092 0.00580 -0.00878 43 4XY -0.04732 0.05041 -0.00127 0.06435 -0.02620 44 4XZ 0.00000 -0.00047 -0.01860 0.00000 0.00000 45 4YZ 0.00000 0.00164 0.06479 0.00000 0.00000 46 4 C 1S 0.01532 -0.03785 0.00096 0.00535 0.03519 47 2S -0.13891 0.22215 -0.00563 -0.01131 -0.03131 48 2PX -0.23910 0.64291 -0.01627 -0.10270 -0.25571 49 2PY -0.57054 0.24707 -0.00629 0.01923 0.22647 50 2PZ 0.00001 -0.01328 -0.52426 0.00000 0.00006 51 3S 0.13810 -0.25171 0.00643 0.08135 0.38273 52 3PX 0.23978 -1.09408 0.02772 0.19241 1.29980 53 3PY 1.25410 -0.39569 0.01012 -0.27738 -0.34723 54 3PZ -0.00003 0.03139 1.23898 0.00002 -0.00019 55 4XX -0.02732 -0.02750 0.00070 0.02214 0.03532 56 4YY -0.03815 -0.00655 0.00017 0.00184 0.03006 57 4ZZ 0.05093 0.02801 -0.00071 -0.00652 -0.02180 58 4XY 0.05107 -0.00196 0.00005 0.02511 0.03309 59 4XZ 0.00000 -0.00084 -0.03307 0.00000 0.00001 60 4YZ 0.00001 0.00149 0.05893 0.00000 0.00000 61 5 H 1S 0.21553 -0.17293 0.00439 0.12757 -0.25227 62 2S 0.08405 -0.15074 0.00381 -0.11141 -0.64337 63 6 H 1S -0.18532 -0.06047 -0.12796 -0.02608 -0.19460 64 2S -0.20923 -0.18772 -0.29050 0.05682 -0.00024 65 7 H 1S -0.18537 -0.05391 0.13083 -0.02607 -0.19462 66 2S -0.20927 -0.17277 0.29961 0.05685 -0.00010 67 8 H 1S 0.05992 0.06787 0.16577 0.19234 -0.02997 68 2S 0.03051 0.14424 0.11285 0.32810 0.19342 69 9 H 1S 0.05990 0.05941 -0.16898 0.19235 -0.02995 70 2S 0.03049 0.13834 -0.12002 0.32812 0.19323 71 10 H 1S -0.05993 0.06787 0.16577 -0.19234 0.02996 72 2S -0.03052 0.14423 0.11286 -0.32810 -0.19343 73 11 H 1S -0.05991 0.05940 -0.16898 -0.19236 0.02995 74 2S -0.03050 0.13833 -0.12002 -0.32813 -0.19323 75 12 H 1S 0.18533 -0.06046 -0.12794 0.02608 0.19460 76 2S 0.20925 -0.18771 -0.29047 -0.05684 0.00026 77 13 H 1S 0.18535 -0.05390 0.13084 0.02607 0.19463 78 2S 0.20925 -0.17277 0.29962 -0.05683 0.00010 79 14 H 1S -0.21552 -0.17295 0.00438 -0.12757 0.25225 80 2S -0.08403 -0.15074 0.00380 0.11140 0.64336 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.79334 0.85937 0.86079 0.89376 0.90567 1 1 C 1S -0.00001 0.01078 -0.00001 -0.04082 -0.00605 2 2S 0.00000 -0.11877 0.00015 0.07983 -0.08270 3 2PX -0.00001 -0.37006 0.00041 -0.03130 0.21574 4 2PY 0.00000 0.51128 -0.00056 0.35498 -0.54030 5 2PZ 0.38076 -0.00045 -0.44416 0.00003 -0.00015 6 3S -0.00009 1.04486 -0.00123 0.74568 0.16126 7 3PX 0.00016 0.26483 -0.00028 0.12952 -0.21862 8 3PY 0.00004 -1.51575 0.00168 -0.98372 0.73427 9 3PZ -1.20129 0.00050 0.60302 -0.00010 0.00025 10 4XX -0.00001 0.08447 -0.00009 0.06884 -0.08280 11 4YY 0.00000 -0.05752 0.00006 -0.04682 -0.03799 12 4ZZ 0.00000 -0.01115 0.00002 -0.01531 0.10190 13 4XY 0.00000 -0.03764 0.00005 0.05889 0.08852 14 4XZ -0.04649 0.00004 0.03990 0.00000 0.00003 15 4YZ -0.02254 0.00009 0.08126 0.00000 0.00000 16 2 C 1S 0.00000 0.01804 -0.00002 -0.01609 -0.01018 17 2S -0.00001 -0.00608 0.00001 0.18872 0.08506 18 2PX -0.00010 0.26488 -0.00030 0.15309 -0.10152 19 2PY -0.00002 0.37213 -0.00042 -0.22561 -0.16958 20 2PZ -0.76060 -0.00069 -0.58439 -0.00001 -0.00008 21 3S 0.00008 -0.34453 0.00039 -0.81013 0.05912 22 3PX 0.00023 -1.30664 0.00149 -0.97243 -0.09381 23 3PY 0.00004 -0.77868 0.00089 -0.14190 0.49954 24 3PZ 2.20587 0.00115 0.92531 0.00004 0.00014 25 4XX 0.00001 -0.05215 0.00006 0.04294 0.02719 26 4YY -0.00001 0.03587 -0.00004 0.04125 -0.04962 27 4ZZ 0.00000 0.01073 -0.00002 -0.07480 0.02977 28 4XY 0.00000 0.05047 -0.00006 0.03130 -0.03247 29 4XZ 0.02555 -0.00003 -0.02853 0.00000 -0.00002 30 4YZ 0.00812 -0.00010 -0.08975 0.00001 -0.00002 31 3 C 1S 0.00000 0.01804 -0.00002 -0.01608 0.01018 32 2S 0.00001 -0.00607 0.00001 0.18870 -0.08510 33 2PX -0.00006 -0.26489 0.00029 -0.15311 -0.10149 34 2PY -0.00003 -0.37212 0.00043 0.22559 -0.16962 35 2PZ 0.76060 -0.00067 -0.58439 0.00001 0.00008 36 3S -0.00005 -0.34455 0.00038 -0.81015 -0.05895 37 3PX 0.00011 1.30663 -0.00147 0.97239 -0.09402 38 3PY 0.00008 0.77867 -0.00091 0.14197 0.49949 39 3PZ -2.20587 0.00104 0.92533 -0.00002 -0.00013 40 4XX 0.00000 -0.05215 0.00006 0.04293 -0.02720 41 4YY 0.00001 0.03587 -0.00004 0.04126 0.04961 42 4ZZ 0.00000 0.01072 -0.00001 -0.07481 -0.02976 43 4XY 0.00000 0.05046 -0.00005 0.03131 0.03246 44 4XZ 0.02555 0.00004 0.02854 0.00000 -0.00001 45 4YZ 0.00813 0.00010 0.08975 -0.00001 -0.00002 46 4 C 1S 0.00001 0.01078 -0.00001 -0.04082 0.00606 47 2S 0.00000 -0.11876 0.00014 0.07984 0.08267 48 2PX -0.00004 0.37007 -0.00043 0.03136 0.21575 49 2PY 0.00004 -0.51130 0.00058 -0.35511 -0.54019 50 2PZ -0.38076 -0.00050 -0.44417 0.00000 0.00011 51 3S 0.00003 1.04484 -0.00121 0.74565 -0.16140 52 3PX 0.00020 -0.26489 0.00031 -0.12963 -0.21861 53 3PY -0.00008 1.51580 -0.00172 0.98391 0.73401 54 3PZ 1.20128 0.00064 0.60302 -0.00003 -0.00019 55 4XX 0.00000 0.08447 -0.00010 0.06885 0.08278 56 4YY 0.00001 -0.05752 0.00006 -0.04681 0.03800 57 4ZZ 0.00000 -0.01116 0.00002 -0.01533 -0.10189 58 4XY 0.00000 -0.03764 0.00004 0.05887 -0.08853 59 4XZ -0.04649 -0.00005 -0.03990 0.00000 0.00001 60 4YZ -0.02255 -0.00010 -0.08126 0.00000 0.00001 61 5 H 1S -0.00003 0.24543 -0.00029 -0.37948 -0.58453 62 2S -0.00010 -1.13874 0.00132 -0.34204 1.02999 63 6 H 1S -0.13052 0.00243 0.26767 -0.30910 0.26115 64 2S 0.60625 0.47642 -0.63046 0.35372 -0.60987 65 7 H 1S 0.13045 0.00180 -0.26767 -0.30911 0.26102 66 2S -0.60623 0.47782 0.62937 0.35371 -0.60952 67 8 H 1S 0.07440 0.22220 0.26994 -0.37499 -0.00275 68 2S -0.86983 -0.41921 -0.86738 0.22871 0.23305 69 9 H 1S -0.07443 0.22161 -0.27045 -0.37495 -0.00287 70 2S 0.86989 -0.41718 0.86834 0.22870 0.23333 71 10 H 1S -0.07440 0.22219 0.26994 -0.37500 0.00284 72 2S 0.86983 -0.41916 -0.86739 0.22871 -0.23310 73 11 H 1S 0.07442 0.22159 -0.27046 -0.37495 0.00295 74 2S -0.86988 -0.41721 0.86836 0.22865 -0.23338 75 12 H 1S 0.13052 0.00242 0.26767 -0.30916 -0.26106 76 2S -0.60625 0.47642 -0.63046 0.35384 0.60974 77 13 H 1S -0.13045 0.00178 -0.26767 -0.30919 -0.26093 78 2S 0.60622 0.47788 0.62936 0.35387 0.60940 79 14 H 1S 0.00004 0.24543 -0.00029 -0.37935 0.58458 80 2S 0.00012 -1.13878 0.00132 -0.34231 -1.02987 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91396 0.92343 0.92616 0.95353 0.96632 1 1 C 1S 0.00000 0.00000 -0.00643 0.02527 0.01912 2 2S 0.00001 0.00002 0.05067 -0.45073 -0.79299 3 2PX -0.00006 0.00000 -0.04260 -0.07616 -0.37294 4 2PY 0.00015 0.00001 0.22497 -0.03884 -0.05145 5 2PZ -0.52651 0.35007 -0.00005 -0.00002 0.00002 6 3S 0.00000 -0.00008 -0.84988 0.97940 1.54483 7 3PX 0.00008 0.00001 0.23010 0.02344 0.80046 8 3PY -0.00027 0.00004 0.35929 0.04826 0.06277 9 3PZ 0.84879 -0.51245 0.00012 0.00003 -0.00005 10 4XX 0.00001 0.00001 0.00854 0.00265 -0.10349 11 4YY -0.00001 0.00003 0.09419 0.01404 -0.03757 12 4ZZ 0.00000 -0.00004 -0.12422 -0.05119 0.02322 13 4XY -0.00001 -0.00001 -0.11331 -0.01552 -0.04788 14 4XZ 0.04430 -0.00465 -0.00002 0.00000 0.00000 15 4YZ 0.11594 -0.12854 0.00005 0.00001 -0.00001 16 2 C 1S 0.00000 0.00000 -0.01505 -0.02625 0.00274 17 2S -0.00003 0.00002 -0.05916 0.80103 -0.30359 18 2PX 0.00003 -0.00003 -0.35354 -0.04203 -0.13966 19 2PY 0.00005 -0.00001 -0.10038 -0.35779 0.16578 20 2PZ -0.37129 -0.34607 0.00004 -0.00001 0.00000 21 3S 0.00002 0.00002 0.74656 -2.01846 0.71708 22 3PX -0.00003 0.00008 1.22391 0.09865 0.48303 23 3PY -0.00010 -0.00001 0.28347 0.41941 -0.28899 24 3PZ 0.76858 0.57808 -0.00008 0.00002 0.00000 25 4XX -0.00001 0.00001 -0.00808 0.08217 -0.08253 26 4YY 0.00001 0.00001 0.03178 0.01038 0.00713 27 4ZZ -0.00001 -0.00001 -0.03080 -0.01785 0.02933 28 4XY 0.00001 -0.00001 -0.04431 0.00319 -0.01741 29 4XZ -0.05524 0.06390 0.00000 0.00000 0.00000 30 4YZ -0.07495 -0.11704 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.01505 0.02625 -0.00274 32 2S 0.00004 0.00000 -0.05917 -0.80105 0.30364 33 2PX 0.00002 0.00002 0.35354 -0.04203 -0.13964 34 2PY 0.00004 0.00000 0.10036 -0.35780 0.16581 35 2PZ 0.37134 -0.34601 0.00004 0.00000 0.00000 36 3S -0.00007 0.00007 0.74656 2.01849 -0.71714 37 3PX 0.00002 -0.00006 -1.22391 0.09866 0.48294 38 3PY -0.00008 0.00002 -0.28342 0.41943 -0.28905 39 3PZ -0.76866 0.57796 -0.00008 -0.00001 0.00000 40 4XX 0.00001 0.00000 -0.00808 -0.08217 0.08253 41 4YY -0.00001 0.00000 0.03179 -0.01038 -0.00713 42 4ZZ 0.00001 0.00000 -0.03080 0.01785 -0.02933 43 4XY -0.00001 0.00000 -0.04431 -0.00318 0.01741 44 4XZ -0.05523 -0.06391 0.00000 0.00000 0.00000 45 4YZ -0.07497 0.11703 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00643 -0.02527 -0.01912 47 2S -0.00002 0.00002 0.05065 0.45076 0.79296 48 2PX -0.00004 0.00002 0.04264 -0.07617 -0.37292 49 2PY 0.00013 -0.00003 -0.22498 -0.03886 -0.05145 50 2PZ 0.52644 0.35016 -0.00003 0.00001 0.00000 51 3S 0.00005 -0.00006 -0.84982 -0.97944 -1.54483 52 3PX 0.00005 -0.00003 -0.23011 0.02345 0.80044 53 3PY -0.00018 0.00000 -0.35928 0.04829 0.06273 54 3PZ -0.84870 -0.51259 0.00007 -0.00001 0.00000 55 4XX -0.00001 0.00001 0.00855 -0.00265 0.10348 56 4YY 0.00000 0.00002 0.09419 -0.01404 0.03758 57 4ZZ 0.00001 -0.00002 -0.12422 0.05119 -0.02322 58 4XY 0.00002 -0.00001 -0.11332 0.01552 0.04788 59 4XZ 0.04430 0.00465 0.00000 0.00000 0.00000 60 4YZ 0.11592 0.12856 -0.00002 0.00000 -0.00001 61 5 H 1S 0.00009 0.00007 0.57571 0.30421 0.25549 62 2S -0.00021 -0.00009 -0.52572 -0.43725 -0.84763 63 6 H 1S 0.38759 -0.43258 -0.33172 0.11284 0.36677 64 2S -0.95712 0.74782 0.30492 -0.23655 -0.70006 65 7 H 1S -0.38766 0.43247 -0.33188 0.11279 0.36682 66 2S 0.95735 -0.74769 0.30520 -0.23647 -0.70014 67 8 H 1S 0.25753 0.33312 -0.11615 -0.41595 0.19737 68 2S -0.74618 -0.73182 0.09880 0.91316 -0.45108 69 9 H 1S -0.25749 -0.33318 -0.11609 -0.41595 0.19734 70 2S 0.74606 0.73187 0.09865 0.91317 -0.45104 71 10 H 1S -0.25757 0.33309 -0.11613 0.41595 -0.19739 72 2S 0.74628 -0.73172 0.09878 -0.91318 0.45112 73 11 H 1S 0.25755 -0.33313 -0.11608 0.41596 -0.19738 74 2S -0.74617 0.73172 0.09861 -0.91320 0.45112 75 12 H 1S -0.38750 -0.43264 -0.33173 -0.11284 -0.36677 76 2S 0.95699 0.74798 0.30497 0.23656 0.70005 77 13 H 1S 0.38761 0.43255 -0.33183 -0.11282 -0.36680 78 2S -0.95723 -0.74787 0.30514 0.23653 0.70009 79 14 H 1S -0.00011 0.00007 0.57576 -0.30423 -0.25543 80 2S 0.00021 -0.00010 -0.52579 0.43726 0.84759 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.98924 1.01801 1.02430 1.36278 1.43476 1 1 C 1S -0.03238 -0.02948 0.00001 -0.08760 0.00001 2 2S 0.51226 -1.11505 0.00019 -1.32254 0.00015 3 2PX 0.31431 -0.05800 0.00001 0.22726 -0.00001 4 2PY 0.05387 0.00561 0.00001 -0.04018 0.00000 5 2PZ 0.00000 0.00002 0.08867 -0.00001 -0.07177 6 3S -1.47036 2.38622 -0.00040 3.71363 -0.00053 7 3PX -0.34238 0.50976 -0.00010 -0.85774 0.00011 8 3PY 0.04550 0.07255 -0.00007 0.18228 0.00004 9 3PZ 0.00002 0.00008 0.66549 0.00008 -0.17498 10 4XX 0.02772 -0.09617 0.00002 -0.07642 0.00000 11 4YY 0.00396 -0.06230 0.00004 -0.01275 -0.00003 12 4ZZ 0.00700 -0.03048 -0.00003 -0.07455 0.00005 13 4XY -0.01130 -0.03663 -0.00001 0.00969 0.00002 14 4XZ 0.00000 0.00002 0.14492 -0.00002 -0.40807 15 4YZ 0.00000 -0.00002 -0.10478 0.00001 0.03101 16 2 C 1S 0.00326 -0.03430 0.00001 -0.03816 -0.00001 17 2S -0.69570 -0.90200 0.00017 -0.65127 -0.00014 18 2PX -0.06547 -0.00508 0.00001 0.15124 0.00002 19 2PY 0.20188 -0.03941 -0.00001 0.03779 0.00000 20 2PZ 0.00001 -0.00001 0.04058 0.00001 0.00627 21 3S 1.57351 1.51707 -0.00029 1.33062 0.00045 22 3PX 0.28222 -0.02486 -0.00004 -1.74963 0.00012 23 3PY -0.32264 -0.24957 0.00010 -0.14353 -0.00002 24 3PZ -0.00002 -0.00016 -1.20007 -0.00009 0.09671 25 4XX -0.08098 -0.09335 0.00002 -0.04066 0.00000 26 4YY -0.06099 -0.07165 0.00002 -0.02424 0.00000 27 4ZZ 0.04759 -0.00824 0.00000 -0.02821 -0.00001 28 4XY 0.03149 0.00172 0.00000 -0.02775 0.00000 29 4XZ 0.00000 -0.00002 -0.09778 0.00001 0.49135 30 4YZ -0.00001 -0.00003 -0.16815 0.00000 -0.08698 31 3 C 1S 0.00326 -0.03430 0.00000 0.03817 -0.00001 32 2S -0.69564 -0.90200 0.00012 0.65137 -0.00014 33 2PX 0.06545 0.00508 0.00002 0.15125 -0.00003 34 2PY -0.20186 0.03942 -0.00001 0.03778 0.00000 35 2PZ 0.00000 -0.00002 -0.04058 -0.00001 0.00627 36 3S 1.57335 1.51709 -0.00018 -1.33090 0.00037 37 3PX -0.28218 0.02487 -0.00006 -1.74952 -0.00001 38 3PY 0.32261 0.24956 -0.00002 -0.14352 0.00004 39 3PZ 0.00001 0.00020 1.20008 0.00012 0.09670 40 4XX -0.08097 -0.09335 0.00001 0.04066 -0.00002 41 4YY -0.06099 -0.07165 0.00001 0.02426 -0.00001 42 4ZZ 0.04759 -0.00824 0.00000 0.02821 0.00002 43 4XY 0.03149 0.00172 -0.00001 0.02775 0.00001 44 4XZ 0.00000 -0.00001 -0.09778 -0.00001 -0.49135 45 4YZ 0.00000 -0.00002 -0.16815 0.00000 0.08697 46 4 C 1S -0.03238 -0.02948 0.00000 0.08759 0.00001 47 2S 0.51231 -1.11505 0.00014 1.32245 0.00007 48 2PX -0.31433 0.05800 0.00000 0.22725 0.00000 49 2PY -0.05388 -0.00560 0.00001 -0.04017 0.00000 50 2PZ 0.00001 -0.00001 -0.08867 0.00000 -0.07177 51 3S -1.47045 2.38622 -0.00033 -3.71330 -0.00027 52 3PX 0.34246 -0.50976 0.00003 -0.85769 -0.00005 53 3PY -0.04549 -0.07257 -0.00004 0.18232 -0.00003 54 3PZ -0.00001 -0.00010 -0.66549 -0.00004 -0.17498 55 4XX 0.02773 -0.09617 0.00001 0.07643 0.00001 56 4YY 0.00397 -0.06231 0.00000 0.01273 -0.00001 57 4ZZ 0.00699 -0.03048 0.00001 0.07455 0.00001 58 4XY -0.01130 -0.03663 0.00001 -0.00969 0.00001 59 4XZ 0.00000 0.00002 0.14492 0.00001 0.40807 60 4YZ 0.00000 -0.00001 -0.10477 0.00001 -0.03100 61 5 H 1S -0.33779 -0.07917 0.00004 -0.23452 0.00003 62 2S 0.61321 -0.73863 0.00010 -0.08974 0.00004 63 6 H 1S -0.33360 -0.01956 -0.31566 -0.37077 0.12053 64 2S 0.54768 -0.62764 -0.00307 -0.50148 0.02086 65 7 H 1S -0.33360 -0.01945 0.31564 -0.37077 -0.12043 66 2S 0.54767 -0.62767 0.00333 -0.50141 -0.02076 67 8 H 1S 0.29667 -0.10658 0.49735 -0.18456 -0.03301 68 2S -0.74606 -0.44362 -0.09085 -0.34530 -0.01748 69 9 H 1S 0.29665 -0.10674 -0.49732 -0.18458 0.03292 70 2S -0.74605 -0.44355 0.09105 -0.34537 0.01737 71 10 H 1S 0.29663 -0.10673 -0.49731 0.18459 -0.03301 72 2S -0.74597 -0.44360 0.09099 0.34532 -0.01749 73 11 H 1S 0.29663 -0.10658 0.49735 0.18460 0.03293 74 2S -0.74598 -0.44358 -0.09089 0.34541 0.01736 75 12 H 1S -0.33363 -0.01946 0.31566 0.37076 0.12050 76 2S 0.54774 -0.62765 0.00326 0.50143 0.02084 77 13 H 1S -0.33363 -0.01955 -0.31563 0.37075 -0.12045 78 2S 0.54773 -0.62767 -0.00315 0.50139 -0.02078 79 14 H 1S -0.33779 -0.07918 0.00001 0.23448 0.00002 80 2S 0.61325 -0.73862 0.00010 0.08970 0.00003 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44618 1.46704 1.62440 1.66963 1.84360 1 1 C 1S -0.08788 -0.00474 0.01222 0.07818 0.00000 2 2S -1.08049 -0.15241 0.00519 0.68514 0.00003 3 2PX 0.05381 -0.00914 0.14411 0.14525 -0.00001 4 2PY -0.04169 0.07683 -0.10606 -0.01862 0.00000 5 2PZ -0.00001 0.00000 -0.00001 -0.00001 -0.08254 6 3S 3.67340 0.54739 -0.69436 -3.49299 -0.00004 7 3PX -0.79131 -0.19517 0.02513 0.93928 0.00002 8 3PY -0.19453 -0.02446 0.46234 0.67549 -0.00004 9 3PZ 0.00000 0.00000 0.00003 0.00009 0.66841 10 4XX -0.02637 -0.14393 0.29839 -0.03171 -0.00003 11 4YY -0.05537 0.30320 -0.50810 -0.00865 -0.00001 12 4ZZ -0.04134 -0.17016 0.21308 0.08781 0.00004 13 4XY 0.01107 0.16380 -0.22104 0.02225 0.00004 14 4XZ -0.00005 -0.00002 0.00002 0.00000 -0.60243 15 4YZ 0.00000 0.00005 -0.00006 0.00000 0.04102 16 2 C 1S 0.08291 0.03323 -0.01724 -0.14243 0.00000 17 2S 1.18724 0.35543 0.02946 -1.60593 0.00003 18 2PX -0.18253 0.00624 -0.18978 -0.14873 0.00000 19 2PY 0.03632 0.09018 0.00144 -0.04170 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.09973 21 3S -3.46020 -1.45740 0.50866 6.53307 -0.00002 22 3PX -0.68924 0.12617 0.85084 0.21291 -0.00002 23 3PY 0.02089 -0.14536 0.15422 1.24061 0.00004 24 3PZ 0.00001 -0.00001 -0.00001 -0.00001 -1.66813 25 4XX 0.03085 0.29597 -0.17678 0.12828 -0.00002 26 4YY 0.04293 -0.49622 0.27778 -0.25511 0.00001 27 4ZZ 0.05831 0.23135 -0.10191 0.02731 0.00001 28 4XY -0.05172 -0.10484 0.23515 -0.06317 -0.00001 29 4XZ 0.00005 0.00000 0.00000 -0.00001 0.32575 30 4YZ -0.00001 -0.00001 0.00000 -0.00001 0.01272 31 3 C 1S 0.08291 -0.03323 -0.01724 0.14243 0.00000 32 2S 1.18720 -0.35544 0.02943 1.60592 -0.00003 33 2PX 0.18252 0.00624 0.18977 -0.14873 0.00000 34 2PY -0.03632 0.09018 -0.00144 -0.04170 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 36 3S -3.46015 1.45742 0.50876 -6.53301 0.00004 37 3PX 0.68941 0.12617 -0.85075 0.21286 0.00001 38 3PY -0.02086 -0.14536 -0.15424 1.24060 0.00002 39 3PZ 0.00000 0.00000 0.00001 0.00002 1.66814 40 4XX 0.03085 -0.29597 -0.17678 -0.12829 0.00003 41 4YY 0.04293 0.49622 0.27778 0.25512 -0.00002 42 4ZZ 0.05831 -0.23135 -0.10191 -0.02731 -0.00001 43 4XY -0.05172 0.10483 0.23514 0.06317 0.00001 44 4XZ -0.00005 -0.00001 0.00000 0.00000 0.32575 45 4YZ 0.00002 0.00001 0.00000 -0.00001 0.01272 46 4 C 1S -0.08789 0.00474 0.01222 -0.07817 0.00000 47 2S -1.08060 0.15241 0.00515 -0.68512 -0.00003 48 2PX -0.05382 -0.00915 -0.14412 0.14525 -0.00001 49 2PY 0.04169 0.07683 0.10606 -0.01861 0.00000 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.08255 51 3S 3.67375 -0.54738 -0.69424 3.49289 0.00002 52 3PX 0.79140 -0.19517 -0.02508 0.93925 0.00001 53 3PY 0.19453 -0.02447 -0.46235 0.67550 -0.00003 54 3PZ -0.00002 0.00001 0.00001 -0.00006 -0.66842 55 4XX -0.02638 0.14393 0.29839 0.03171 0.00001 56 4YY -0.05536 -0.30321 -0.50811 0.00865 -0.00001 57 4ZZ -0.04135 0.17016 0.21308 -0.08781 0.00001 58 4XY 0.01108 -0.16379 -0.22102 -0.02225 -0.00001 59 4XZ 0.00005 0.00000 -0.00001 -0.00001 -0.60243 60 4YZ 0.00000 0.00002 0.00003 0.00000 0.04100 61 5 H 1S -0.29397 0.08163 0.00066 0.32930 0.00000 62 2S -0.23074 -0.06549 0.22154 0.38745 0.00001 63 6 H 1S -0.30704 -0.06408 0.05758 0.22224 -0.02961 64 2S -0.41578 -0.03790 -0.07209 0.07496 -0.20558 65 7 H 1S -0.30706 -0.06409 0.05759 0.22226 0.02961 66 2S -0.41577 -0.03791 -0.07209 0.07501 0.20561 67 8 H 1S 0.34112 0.20523 -0.08024 -0.45467 0.35377 68 2S 0.42763 0.11663 0.06465 -0.31686 0.43680 69 9 H 1S 0.34112 0.20523 -0.08024 -0.45468 -0.35378 70 2S 0.42765 0.11661 0.06465 -0.31686 -0.43677 71 10 H 1S 0.34111 -0.20523 -0.08025 0.45467 -0.35378 72 2S 0.42760 -0.11663 0.06464 0.31686 -0.43681 73 11 H 1S 0.34111 -0.20523 -0.08025 0.45468 0.35378 74 2S 0.42764 -0.11661 0.06464 0.31686 0.43677 75 12 H 1S -0.30707 0.06409 0.05756 -0.22223 0.02961 76 2S -0.41582 0.03790 -0.07211 -0.07496 0.20558 77 13 H 1S -0.30709 0.06408 0.05757 -0.22224 -0.02961 78 2S -0.41581 0.03791 -0.07210 -0.07499 -0.20561 79 14 H 1S -0.29399 -0.08164 0.00065 -0.32929 0.00001 80 2S -0.23074 0.06549 0.22155 -0.38743 0.00000 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.88124 1.90320 1.96102 1.96205 2.01301 1 1 C 1S 0.00265 0.01555 0.00002 0.00516 -0.02126 2 2S -0.35082 -0.22538 -0.00033 -0.07751 0.08197 3 2PX 0.09663 0.17067 0.00037 0.08885 -0.11449 4 2PY 0.04028 0.05826 0.00000 -0.00015 -0.03580 5 2PZ 0.00000 0.00000 0.02276 -0.00010 0.00000 6 3S 0.81034 -0.09729 -0.00079 -0.18939 0.45339 7 3PX -0.44965 -0.19694 0.00035 0.08705 -0.13540 8 3PY 0.10784 -0.05451 -0.00075 -0.18868 0.40062 9 3PZ 0.00001 0.00004 -0.53931 0.00220 0.00002 10 4XX 0.43949 0.20117 0.00050 0.11807 -0.19820 11 4YY -0.55001 0.11337 0.00042 0.08706 -0.29903 12 4ZZ 0.12176 -0.33066 -0.00096 -0.21514 0.48612 13 4XY 0.05136 0.30944 -0.00010 -0.01953 -0.29002 14 4XZ 0.00000 -0.00002 0.52205 -0.00216 0.00001 15 4YZ -0.00008 0.00006 -0.22080 0.00092 -0.00006 16 2 C 1S 0.05696 0.00120 0.00009 0.02205 0.00584 17 2S 0.18122 -0.03588 -0.00143 -0.34711 0.45275 18 2PX 0.00529 -0.30869 0.00046 0.11725 0.21576 19 2PY -0.02421 0.02696 -0.00063 -0.15526 0.10180 20 2PZ 0.00000 0.00000 0.02095 -0.00009 0.00001 21 3S -1.90521 0.03302 0.00006 0.00456 -1.27158 22 3PX 0.50438 0.41659 0.00049 0.11724 0.18071 23 3PY -0.77270 0.11647 0.00266 0.64901 -0.80079 24 3PZ -0.00010 -0.00002 0.54979 -0.00226 -0.00002 25 4XX 0.30919 0.16698 0.00091 0.21751 -0.13493 26 4YY -0.26522 -0.10885 0.00172 0.42237 -0.25925 27 4ZZ -0.02574 -0.06184 -0.00261 -0.63449 0.37069 28 4XY 0.21299 0.46384 -0.00068 -0.16618 -0.17495 29 4XZ 0.00003 -0.00001 0.37048 -0.00150 -0.00002 30 4YZ -0.00001 0.00001 -0.29833 0.00125 -0.00003 31 3 C 1S -0.05696 0.00120 0.00009 0.02205 -0.00584 32 2S -0.18124 -0.03588 -0.00141 -0.34710 -0.45278 33 2PX 0.00530 0.30869 -0.00046 -0.11726 0.21575 34 2PY -0.02422 -0.02695 0.00064 0.15526 0.10181 35 2PZ 0.00000 0.00000 0.02095 -0.00008 -0.00001 36 3S 1.90527 0.03296 -0.00004 0.00456 1.27161 37 3PX 0.50435 -0.41662 -0.00050 -0.11725 0.18072 38 3PY -0.77270 -0.11644 -0.00265 -0.64900 -0.80081 39 3PZ 0.00009 -0.00003 0.54977 -0.00223 0.00000 40 4XX -0.30918 0.16700 0.00089 0.21751 0.13493 41 4YY 0.26521 -0.10886 0.00171 0.42236 0.25927 42 4ZZ 0.02574 -0.06185 -0.00258 -0.63447 -0.37072 43 4XY -0.21296 0.46386 -0.00065 -0.16619 0.17494 44 4XZ 0.00003 0.00001 -0.37047 0.00150 -0.00003 45 4YZ 0.00001 -0.00002 0.29833 -0.00122 -0.00001 46 4 C 1S -0.00265 0.01555 0.00002 0.00516 0.02126 47 2S 0.35082 -0.22539 -0.00033 -0.07750 -0.08197 48 2PX 0.09662 -0.17067 -0.00037 -0.08885 -0.11449 49 2PY 0.04027 -0.05827 0.00000 0.00015 -0.03580 50 2PZ 0.00000 0.00000 0.02276 -0.00009 0.00000 51 3S -0.81040 -0.09728 -0.00076 -0.18939 -0.45342 52 3PX -0.44966 0.19696 -0.00035 -0.08706 -0.13543 53 3PY 0.10784 0.05451 0.00077 0.18865 0.40062 54 3PZ -0.00002 0.00003 -0.53930 0.00220 -0.00001 55 4XX -0.43948 0.20119 0.00048 0.11807 0.19820 56 4YY 0.55002 0.11335 0.00038 0.08704 0.29904 57 4ZZ -0.12179 -0.33066 -0.00090 -0.21512 -0.48613 58 4XY -0.05136 0.30945 -0.00007 -0.01954 0.29001 59 4XZ -0.00002 0.00002 -0.52204 0.00213 -0.00001 60 4YZ -0.00003 -0.00003 0.22078 -0.00091 -0.00002 61 5 H 1S 0.10247 0.10719 -0.00049 -0.12142 0.03829 62 2S -0.02503 -0.01092 0.00002 0.00803 0.06919 63 6 H 1S 0.02332 0.11973 0.16323 0.10505 -0.22992 64 2S -0.14043 -0.00008 0.12378 0.00911 -0.04158 65 7 H 1S 0.02331 0.11976 -0.16236 0.10636 -0.22992 66 2S -0.14045 -0.00005 -0.12370 0.01015 -0.04160 67 8 H 1S 0.19116 0.04502 -0.27399 0.29234 -0.09744 68 2S -0.06518 0.00984 -0.11706 0.03966 -0.01771 69 9 H 1S 0.19113 0.04500 0.27637 0.29007 -0.09741 70 2S -0.06523 0.00983 0.11739 0.03868 -0.01773 71 10 H 1S -0.19117 0.04503 -0.27398 0.29232 0.09744 72 2S 0.06517 0.00985 -0.11706 0.03965 0.01771 73 11 H 1S -0.19113 0.04501 0.27638 0.29007 0.09742 74 2S 0.06523 0.00982 0.11739 0.03869 0.01773 75 12 H 1S -0.02330 0.11974 0.16322 0.10503 0.22993 76 2S 0.14045 -0.00008 0.12378 0.00911 0.04158 77 13 H 1S -0.02330 0.11976 -0.16235 0.10636 0.22992 78 2S 0.14045 -0.00006 -0.12370 0.01014 0.04159 79 14 H 1S -0.10246 0.10720 -0.00049 -0.12142 -0.03830 80 2S 0.02503 -0.01091 0.00002 0.00804 -0.06919 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.06554 2.15892 2.25834 2.25914 2.29557 1 1 C 1S 0.00000 0.00226 0.00000 0.00000 -0.00691 2 2S 0.00001 0.04507 0.00003 0.00000 -0.04988 3 2PX 0.00000 0.00579 0.00001 0.00000 -0.05205 4 2PY 0.00000 -0.07038 -0.00001 0.00000 0.06283 5 2PZ -0.04717 -0.00001 0.02754 0.08811 0.00002 6 3S -0.00003 -0.00081 -0.00010 0.00000 0.26539 7 3PX -0.00001 0.35740 0.00008 0.00002 -0.28690 8 3PY 0.00005 -0.33598 -0.00007 -0.00002 0.21489 9 3PZ -0.42553 -0.00003 0.30183 0.26283 0.00009 10 4XX -0.00001 -0.08940 0.00008 -0.00004 -0.33171 11 4YY 0.00008 0.47527 -0.00005 -0.00008 -0.12444 12 4ZZ -0.00007 -0.35879 -0.00003 0.00013 0.45296 13 4XY -0.00003 -0.42112 -0.00013 0.00004 0.63969 14 4XZ 0.28148 -0.00003 0.27154 0.05847 0.00013 15 4YZ -0.43701 0.00010 0.42520 0.66192 0.00003 16 2 C 1S 0.00000 -0.02409 0.00000 0.00000 0.00441 17 2S -0.00002 0.22890 -0.00003 0.00000 0.11814 18 2PX 0.00000 0.09631 0.00002 0.00002 -0.08084 19 2PY 0.00001 0.07028 -0.00001 0.00000 0.01208 20 2PZ -0.03340 0.00000 0.00764 0.09658 0.00001 21 3S 0.00011 -0.10967 0.00009 -0.00003 -0.47354 22 3PX -0.00002 -0.10084 0.00003 0.00000 -0.06498 23 3PY 0.00000 0.13125 0.00002 0.00000 -0.09439 24 3PZ 0.09799 -0.00001 -0.57989 0.07221 -0.00013 25 4XX 0.00001 -0.33378 0.00002 -0.00001 -0.07510 26 4YY -0.00002 0.23834 -0.00007 0.00005 0.14195 27 4ZZ 0.00001 0.05015 0.00006 -0.00004 -0.12308 28 4XY -0.00003 0.22849 -0.00001 0.00001 -0.00316 29 4XZ 0.57507 0.00004 0.25282 -0.04448 0.00007 30 4YZ -0.03680 0.00005 0.58076 -0.43448 0.00008 31 3 C 1S 0.00000 -0.02409 0.00000 0.00000 -0.00441 32 2S 0.00003 0.22888 0.00001 -0.00002 -0.11814 33 2PX 0.00001 -0.09631 0.00002 -0.00002 -0.08084 34 2PY 0.00001 -0.07028 0.00000 -0.00001 0.01208 35 2PZ 0.03340 0.00000 -0.00771 0.09657 -0.00001 36 3S -0.00012 -0.10961 -0.00008 0.00008 0.47354 37 3PX -0.00003 0.10082 0.00006 0.00002 -0.06499 38 3PY 0.00002 -0.13125 0.00002 -0.00003 -0.09440 39 3PZ -0.09800 0.00001 0.57983 0.07265 0.00013 40 4XX 0.00001 -0.33379 0.00001 0.00000 0.07510 41 4YY 0.00000 0.23834 0.00003 0.00002 -0.14195 42 4ZZ -0.00002 0.05016 -0.00004 -0.00002 0.12307 43 4XY 0.00002 0.22849 -0.00001 0.00001 0.00317 44 4XZ 0.57508 -0.00001 0.25278 0.04467 0.00009 45 4YZ -0.03681 -0.00001 0.58042 0.43493 0.00007 46 4 C 1S 0.00000 0.00226 0.00000 0.00000 0.00691 47 2S -0.00001 0.04508 -0.00003 0.00001 0.04987 48 2PX 0.00000 -0.00579 0.00001 0.00000 -0.05205 49 2PY 0.00000 0.07038 -0.00001 0.00000 0.06283 50 2PZ 0.04717 0.00000 -0.02761 0.08809 -0.00002 51 3S 0.00003 -0.00086 0.00010 -0.00003 -0.26540 52 3PX 0.00002 -0.35743 0.00009 -0.00003 -0.28691 53 3PY 0.00002 0.33597 -0.00006 0.00002 0.21487 54 3PZ 0.42554 -0.00002 -0.30202 0.26261 -0.00009 55 4XX 0.00003 -0.08938 -0.00005 -0.00002 0.33173 56 4YY -0.00003 0.47525 -0.00002 -0.00001 0.12441 57 4ZZ 0.00001 -0.35879 0.00007 0.00004 -0.45295 58 4XY 0.00001 -0.42114 0.00016 -0.00003 -0.63967 59 4XZ 0.28150 0.00001 0.27158 -0.05824 0.00009 60 4YZ -0.43700 -0.00002 0.42571 -0.66160 0.00016 61 5 H 1S 0.00001 -0.47302 -0.00010 0.00002 0.54194 62 2S 0.00001 -0.07155 0.00000 -0.00001 -0.07020 63 6 H 1S 0.29280 0.15068 -0.26647 -0.39966 -0.25923 64 2S 0.07327 -0.00413 -0.01360 0.03538 0.03434 65 7 H 1S -0.29282 0.15070 0.26658 0.39963 -0.25910 66 2S -0.07326 -0.00413 0.01360 -0.03537 0.03434 67 8 H 1S 0.04259 -0.11113 0.38339 -0.25634 0.02637 68 2S -0.04310 0.12547 0.04827 0.02344 0.07137 69 9 H 1S -0.04261 -0.11118 -0.38340 0.25635 0.02626 70 2S 0.04308 0.12547 -0.04831 -0.02343 0.07132 71 10 H 1S -0.04258 -0.11116 -0.38318 -0.25664 -0.02637 72 2S 0.04310 0.12547 -0.04830 0.02339 -0.07136 73 11 H 1S 0.04260 -0.11116 0.38321 0.25664 -0.02626 74 2S -0.04309 0.12547 0.04831 -0.02341 -0.07132 75 12 H 1S -0.29280 0.15070 0.26677 -0.39944 0.25926 76 2S -0.07327 -0.00413 0.01357 0.03539 -0.03435 77 13 H 1S 0.29282 0.15069 -0.26689 0.39945 0.25905 78 2S 0.07326 -0.00413 -0.01357 -0.03538 -0.03433 79 14 H 1S 0.00000 -0.47302 0.00012 -0.00002 -0.54193 80 2S -0.00001 -0.07155 -0.00001 0.00000 0.07020 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.38767 2.40118 2.40229 2.54842 2.67664 1 1 C 1S 0.00000 0.00011 -0.02130 -0.04137 0.04028 2 2S 0.00000 0.00004 -0.00463 -0.02499 -0.01889 3 2PX -0.00002 0.00054 -0.10829 -0.16332 0.21231 4 2PY 0.00001 0.00030 -0.06147 -0.07693 0.10012 5 2PZ -0.07942 -0.01111 -0.00004 0.00000 0.00000 6 3S 0.00007 -0.00342 0.68055 1.03403 -0.84307 7 3PX -0.00005 0.00134 -0.26390 -0.54493 0.40833 8 3PY -0.00002 0.00187 -0.38069 -0.13386 0.29627 9 3PZ 0.00759 -0.11331 -0.00059 -0.00002 0.00001 10 4XX 0.00005 -0.00320 0.64508 0.27018 -0.22883 11 4YY 0.00002 0.00100 -0.18804 -0.09383 0.04534 12 4ZZ -0.00008 0.00245 -0.50719 -0.28874 0.25715 13 4XY 0.00001 0.00101 -0.21070 0.29567 -0.54961 14 4XZ -0.14647 -0.31403 -0.00158 0.00000 -0.00002 15 4YZ -0.50494 -0.38167 -0.00175 -0.00002 0.00000 16 2 C 1S 0.00000 -0.00013 0.02551 0.08872 -0.04904 17 2S -0.00001 0.00006 -0.01281 0.03649 0.05533 18 2PX -0.00002 0.00042 -0.08441 0.05769 0.15276 19 2PY 0.00000 0.00046 -0.09310 -0.23442 0.09333 20 2PZ -0.03410 0.05805 0.00029 -0.00001 0.00000 21 3S 0.00002 0.00260 -0.51370 -2.11983 0.90286 22 3PX -0.00010 0.00276 -0.55664 0.04411 0.52105 23 3PY -0.00002 0.00181 -0.36030 -0.87321 0.11405 24 3PZ -0.18919 0.10058 0.00054 -0.00002 0.00000 25 4XX 0.00002 -0.00041 0.08210 -0.59496 0.66913 26 4YY -0.00006 0.00173 -0.34536 -0.00411 -0.49658 27 4ZZ 0.00003 -0.00133 0.26470 0.79008 -0.32519 28 4XY -0.00005 0.00161 -0.32219 0.29717 0.26366 29 4XZ -0.32693 -0.35673 -0.00173 0.00000 0.00000 30 4YZ 0.56180 -0.57934 -0.00299 -0.00001 0.00000 31 3 C 1S 0.00001 -0.00013 0.02551 -0.08873 -0.04903 32 2S 0.00001 0.00008 -0.01282 -0.03649 0.05533 33 2PX 0.00001 -0.00042 0.08440 0.05768 -0.15276 34 2PY 0.00002 -0.00046 0.09310 -0.23443 -0.09332 35 2PZ 0.03408 0.05805 0.00029 0.00000 0.00000 36 3S -0.00015 0.00251 -0.51367 2.11987 0.90273 37 3PX 0.00005 -0.00277 0.55662 0.04409 -0.52104 38 3PY 0.00008 -0.00178 0.36029 -0.87322 -0.11401 39 3PZ 0.18916 0.10061 0.00046 0.00000 0.00001 40 4XX 0.00000 -0.00041 0.08211 0.59499 0.66910 41 4YY -0.00007 0.00171 -0.34537 0.00410 -0.49657 42 4ZZ 0.00009 -0.00131 0.26469 -0.79010 -0.32515 43 4XY -0.00002 0.00162 -0.32218 -0.29715 0.26368 44 4XZ -0.32701 0.35666 0.00182 -0.00004 -0.00002 45 4YZ 0.56168 0.57946 0.00281 0.00002 -0.00001 46 4 C 1S 0.00000 0.00011 -0.02130 0.04137 0.04028 47 2S 0.00000 0.00003 -0.00462 0.02498 -0.01889 48 2PX 0.00002 -0.00053 0.10828 -0.16333 -0.21230 49 2PY 0.00002 -0.00031 0.06147 -0.07694 -0.10012 50 2PZ 0.07942 -0.01109 -0.00006 0.00001 0.00000 51 3S 0.00011 -0.00338 0.68052 -1.03405 -0.84300 52 3PX 0.00003 -0.00132 0.26386 -0.54495 -0.40830 53 3PY 0.00008 -0.00188 0.38070 -0.13389 -0.29626 54 3PZ -0.00756 -0.11331 -0.00057 0.00002 0.00001 55 4XX 0.00013 -0.00320 0.64508 -0.27019 -0.22880 56 4YY -0.00004 0.00096 -0.18805 0.09382 0.04531 57 4ZZ -0.00010 0.00249 -0.50719 0.28875 0.25713 58 4XY -0.00008 0.00105 -0.21071 -0.29571 -0.54961 59 4XZ -0.14651 0.31400 0.00156 0.00001 0.00001 60 4YZ -0.50502 0.38158 0.00192 -0.00001 0.00001 61 5 H 1S 0.00001 0.00154 -0.31910 0.03235 -0.12498 62 2S 0.00000 -0.00002 0.00504 -0.05722 0.09336 63 6 H 1S 0.28456 0.23892 0.23178 0.02371 -0.02664 64 2S -0.13620 -0.08980 -0.03890 -0.02169 0.01746 65 7 H 1S -0.28455 -0.24117 0.22953 0.02367 -0.02664 66 2S 0.13620 0.09019 -0.03808 -0.02168 0.01746 67 8 H 1S 0.29508 -0.34507 -0.02487 -0.18655 0.08816 68 2S -0.08287 0.13290 -0.05862 0.03871 -0.07440 69 9 H 1S -0.29508 0.34529 -0.02133 -0.18655 0.08815 70 2S 0.08286 -0.13230 -0.05996 0.03871 -0.07440 71 10 H 1S -0.29501 -0.34513 -0.02477 0.18655 0.08815 72 2S 0.08282 0.13292 -0.05865 -0.03871 -0.07439 73 11 H 1S 0.29500 0.34535 -0.02142 0.18656 0.08814 74 2S -0.08285 -0.13231 -0.05995 -0.03871 -0.07439 75 12 H 1S -0.28455 0.23885 0.23187 -0.02370 -0.02664 76 2S 0.13620 -0.08978 -0.03895 0.02168 0.01746 77 13 H 1S 0.28466 -0.24113 0.22945 -0.02368 -0.02664 78 2S -0.13622 0.09016 -0.03803 0.02168 0.01746 79 14 H 1S -0.00009 0.00158 -0.31911 -0.03236 -0.12498 80 2S 0.00000 -0.00003 0.00504 0.05721 0.09336 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.74437 4.12734 4.23908 4.36144 4.50931 1 1 C 1S 0.05780 -0.23713 0.32638 -0.25712 0.14105 2 2S 0.07889 1.45342 -1.81575 1.43898 -0.82959 3 2PX 0.17773 -0.03302 -0.02554 0.08277 -0.05313 4 2PY 0.10157 -0.01503 0.00733 0.02559 -0.03858 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.25980 0.80634 -1.69014 1.74091 -1.28228 7 3PX 0.74687 0.12856 0.02731 -0.13096 0.20553 8 3PY 0.17119 0.04094 -0.06319 0.00334 0.11352 9 3PZ -0.00002 0.00000 -0.00001 0.00000 0.00001 10 4XX -0.44978 -0.84216 1.20598 -1.10457 0.69059 11 4YY 0.27135 -0.91706 1.22387 -0.97791 0.57017 12 4ZZ 0.29853 -0.92759 1.24439 -0.95209 0.49064 13 4XY -0.24968 0.06952 -0.01302 -0.09800 0.08369 14 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00517 -0.25476 0.15309 0.25131 -0.32987 17 2S -0.07384 1.45500 -0.75052 -1.34078 1.78925 18 2PX 0.29676 -0.00407 -0.10046 0.06416 -0.00245 19 2PY -0.10327 0.03053 0.00215 0.01807 -0.09990 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.27543 0.86376 -0.81928 -1.50064 2.71248 22 3PX 1.08167 0.06723 0.32445 -0.14287 -0.05189 23 3PY 0.02426 -0.03411 0.01747 0.06151 0.24155 24 3PZ 0.00003 0.00000 0.00000 0.00000 0.00001 25 4XX 0.12964 -0.85706 0.47096 1.03624 -1.43604 26 4YY -0.13116 -0.90485 0.57724 0.90429 -1.33100 27 4ZZ 0.02862 -1.00418 0.57986 0.93825 -1.17879 28 4XY 0.87704 -0.02152 -0.14158 0.14275 0.07568 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00516 -0.25476 -0.15309 0.25131 0.32987 32 2S 0.07385 1.45500 0.75053 -1.34078 -1.78925 33 2PX 0.29676 0.00407 -0.10046 -0.06416 -0.00245 34 2PY -0.10326 -0.03053 0.00215 -0.01807 -0.09990 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.27545 0.86377 0.81928 -1.50064 -2.71248 37 3PX 1.08166 -0.06724 0.32444 0.14287 -0.05189 38 3PY 0.02427 0.03410 0.01746 -0.06151 0.24155 39 3PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 40 4XX -0.12963 -0.85706 -0.47097 1.03624 1.43603 41 4YY 0.13115 -0.90484 -0.57724 0.90429 1.33100 42 4ZZ -0.02862 -1.00418 -0.57986 0.93825 1.17878 43 4XY -0.87705 -0.02152 0.14159 0.14276 -0.07568 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.05780 -0.23713 -0.32639 -0.25712 -0.14105 47 2S -0.07889 1.45340 1.81577 1.43897 0.82960 48 2PX 0.17773 0.03302 -0.02554 -0.08277 -0.05313 49 2PY 0.10158 0.01503 0.00733 -0.02559 -0.03858 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.25982 0.80631 1.69016 1.74091 1.28228 52 3PX 0.74688 -0.12856 0.02731 0.13096 0.20553 53 3PY 0.17120 -0.04094 -0.06320 -0.00334 0.11353 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.44978 -0.84215 -1.20599 -1.10456 -0.69060 56 4YY -0.27135 -0.91704 -1.22388 -0.97791 -0.57018 57 4ZZ -0.29854 -0.92758 -1.24440 -0.95208 -0.49064 58 4XY 0.24970 0.06952 0.01302 -0.09801 -0.08369 59 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00368 0.08983 -0.07358 0.02909 -0.01086 62 2S -0.11083 -0.24693 0.29191 -0.25135 0.19076 63 6 H 1S -0.00611 0.07889 -0.07344 0.02775 0.00998 64 2S 0.03356 -0.21986 0.37578 -0.31257 0.11831 65 7 H 1S -0.00612 0.07889 -0.07343 0.02775 0.00998 66 2S 0.03354 -0.21986 0.37577 -0.31257 0.11832 67 8 H 1S -0.00625 0.09356 -0.02794 -0.03427 0.00200 68 2S 0.03047 -0.25186 0.20832 0.31477 -0.35104 69 9 H 1S -0.00625 0.09356 -0.02795 -0.03428 0.00200 70 2S 0.03049 -0.25185 0.20832 0.31478 -0.35104 71 10 H 1S 0.00626 0.09356 0.02794 -0.03427 -0.00200 72 2S -0.03047 -0.25186 -0.20831 0.31477 0.35104 73 11 H 1S 0.00625 0.09356 0.02795 -0.03428 -0.00199 74 2S -0.03049 -0.25185 -0.20832 0.31478 0.35104 75 12 H 1S 0.00611 0.07889 0.07344 0.02775 -0.00998 76 2S -0.03356 -0.21985 -0.37578 -0.31258 -0.11831 77 13 H 1S 0.00612 0.07889 0.07343 0.02775 -0.00998 78 2S -0.03354 -0.21985 -0.37578 -0.31257 -0.11832 79 14 H 1S 0.00368 0.08983 0.07358 0.02909 0.01086 80 2S 0.11084 -0.24693 -0.29191 -0.25135 -0.19076 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.05331 0.30025 3 2PX -0.00082 -0.00071 0.38843 4 2PY -0.00056 -0.00077 -0.00767 0.39662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 6 3S -0.17891 0.27955 -0.02555 -0.00217 0.00000 7 3PX 0.00052 0.00155 0.18269 -0.00481 0.00000 8 3PY 0.00010 -0.00084 0.00225 0.18408 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18753 10 4XX -0.01676 -0.00385 -0.00387 -0.01592 0.00000 11 4YY -0.01813 -0.00084 0.00734 0.00002 0.00000 12 4ZZ -0.01862 0.00013 0.00296 0.01894 0.00000 13 4XY 0.00111 -0.00247 -0.01698 0.01115 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00632 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02354 16 2 C 1S 0.01083 -0.01985 0.05882 0.02558 0.00000 17 2S -0.01996 0.03284 -0.12262 -0.05475 0.00000 18 2PX -0.05940 0.11872 -0.25677 -0.12279 0.00000 19 2PY -0.03029 0.06102 -0.12670 -0.04794 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00721 21 3S 0.00334 0.00535 -0.10192 -0.03871 0.00000 22 3PX -0.01409 0.03769 -0.10857 -0.06484 0.00000 23 3PY -0.00845 0.02088 -0.04942 -0.02495 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 25 4XX -0.00553 0.00970 -0.00146 -0.00897 0.00000 26 4YY 0.00092 -0.00263 0.00342 0.00718 0.00000 27 4ZZ 0.00230 -0.00500 0.00578 0.00459 0.00000 28 4XY -0.00384 0.00709 -0.00964 0.00478 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00974 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00651 31 3 C 1S -0.00321 0.00575 -0.01212 0.00568 0.00000 32 2S 0.00584 -0.01194 0.02733 -0.00841 0.00000 33 2PX 0.01218 -0.02807 0.04592 -0.00373 0.00000 34 2PY 0.00090 -0.00080 -0.01691 -0.00324 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02005 36 3S 0.00945 -0.01776 0.04921 -0.05866 0.00000 37 3PX 0.00657 -0.01061 0.02149 -0.00078 0.00000 38 3PY 0.00253 -0.00256 -0.01114 0.01018 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02286 40 4XX -0.00213 0.00399 -0.01064 -0.00120 0.00000 41 4YY 0.00081 -0.00191 0.00513 0.00191 0.00000 42 4ZZ 0.00040 -0.00101 0.00219 0.00023 0.00000 43 4XY -0.00056 0.00119 -0.00125 0.00063 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 46 4 C 1S 0.00252 -0.00590 0.01089 0.00218 0.00000 47 2S -0.00590 0.01142 -0.02383 -0.00571 0.00000 48 2PX -0.01089 0.02383 -0.04156 -0.00677 0.00000 49 2PY -0.00218 0.00571 -0.00677 0.00548 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00504 51 3S -0.00971 0.02505 -0.05771 -0.00058 0.00000 52 3PX -0.00549 0.01460 -0.02484 0.00621 0.00000 53 3PY -0.00250 0.00560 -0.01656 0.00259 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00366 55 4XX 0.00045 -0.00084 0.00283 0.00072 0.00000 56 4YY -0.00001 -0.00026 -0.00043 0.00015 0.00000 57 4ZZ -0.00009 -0.00011 -0.00066 -0.00045 0.00000 58 4XY -0.00048 0.00114 -0.00271 -0.00100 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 61 5 H 1S -0.05294 0.10208 0.18591 -0.18849 -0.00002 62 2S -0.00810 0.02552 0.16613 -0.16664 -0.00002 63 6 H 1S -0.05280 0.10112 0.02886 0.14994 0.21518 64 2S -0.00761 0.02476 0.02508 0.13201 0.19050 65 7 H 1S -0.05280 0.10112 0.02884 0.14998 -0.21516 66 2S -0.00761 0.02476 0.02507 0.13204 -0.19048 67 8 H 1S 0.00855 -0.02023 0.02066 0.02016 -0.01684 68 2S 0.01066 -0.02215 0.04227 0.04009 -0.03758 69 9 H 1S 0.00855 -0.02023 0.02066 0.02016 0.01684 70 2S 0.01066 -0.02215 0.04227 0.04009 0.03759 71 10 H 1S 0.00447 -0.00889 0.01463 -0.00159 -0.00720 72 2S 0.00249 -0.00628 0.01253 0.01253 0.00627 73 11 H 1S 0.00447 -0.00889 0.01463 -0.00159 0.00720 74 2S 0.00249 -0.00628 0.01253 0.01253 -0.00627 75 12 H 1S -0.00059 0.00047 -0.00503 -0.00345 0.00386 76 2S 0.00132 -0.00334 0.00205 0.00079 0.00294 77 13 H 1S -0.00059 0.00047 -0.00503 -0.00345 -0.00386 78 2S 0.00132 -0.00334 0.00205 0.00079 -0.00293 79 14 H 1S 0.00301 -0.00655 0.01546 0.00578 0.00000 80 2S 0.00595 -0.01208 0.03624 0.01051 0.00000 6 7 8 9 10 6 3S 0.27790 7 3PX -0.01259 0.08757 8 3PY -0.00413 0.00113 0.08630 9 3PZ 0.00000 0.00000 0.00000 0.08859 10 4XX -0.00284 -0.00129 -0.00727 0.00000 0.00116 11 4YY -0.00022 0.00333 0.00017 0.00000 -0.00003 12 4ZZ 0.00120 0.00120 0.00879 0.00000 -0.00071 13 4XY -0.00176 -0.00792 0.00511 0.00000 -0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00295 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01094 0.00000 16 2 C 1S 0.00309 0.01417 0.00620 0.00000 -0.00504 17 2S 0.00975 -0.03950 -0.01830 0.00000 0.00884 18 2PX 0.13719 -0.13045 -0.06218 0.00000 0.00102 19 2PY 0.07830 -0.05716 -0.02980 0.00000 0.00828 20 2PZ 0.00000 0.00000 0.00000 0.00501 0.00000 21 3S -0.01754 -0.02905 -0.01050 0.00000 0.00805 22 3PX 0.04531 -0.05538 -0.03236 0.00000 0.00103 23 3PY 0.02932 -0.02182 -0.01495 0.00000 0.00384 24 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 25 4XX 0.01145 -0.00104 -0.00495 0.00000 0.00025 26 4YY -0.00366 0.00154 0.00363 0.00000 -0.00029 27 4ZZ -0.00614 0.00277 0.00263 0.00000 -0.00038 28 4XY 0.00763 -0.00484 0.00214 0.00000 -0.00042 29 4XZ 0.00000 0.00000 0.00000 0.00482 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00251 0.00000 31 3 C 1S 0.01100 -0.00801 0.00448 0.00000 -0.00168 32 2S -0.01937 0.01689 -0.00688 0.00000 0.00287 33 2PX -0.05911 0.03161 0.00813 0.00000 0.00802 34 2PY -0.02097 -0.01913 0.00413 0.00000 -0.00451 35 2PZ 0.00000 0.00000 0.00000 -0.02607 0.00000 36 3S -0.02458 0.02611 -0.03008 0.00000 0.00471 37 3PX -0.02203 0.01319 0.00325 0.00000 0.00318 38 3PY -0.01205 -0.00997 0.00741 0.00000 -0.00249 39 3PZ 0.00000 0.00000 0.00000 -0.01794 0.00000 40 4XX 0.00558 -0.00461 -0.00091 0.00000 0.00019 41 4YY -0.00299 0.00245 0.00127 0.00000 -0.00009 42 4ZZ -0.00216 0.00051 0.00041 0.00000 -0.00020 43 4XY 0.00288 -0.00163 -0.00025 0.00000 -0.00044 44 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00127 0.00000 46 4 C 1S -0.00971 0.00549 0.00250 0.00000 0.00045 47 2S 0.02505 -0.01460 -0.00560 0.00000 -0.00084 48 2PX 0.05771 -0.02484 -0.01656 0.00000 -0.00283 49 2PY 0.00058 0.00621 0.00258 0.00000 -0.00072 50 2PZ 0.00000 0.00000 0.00000 0.00366 0.00000 51 3S 0.04489 -0.03147 -0.00509 0.00000 -0.00127 52 3PX 0.03147 -0.01469 -0.00348 0.00000 -0.00208 53 3PY 0.00509 -0.00348 0.00077 0.00000 -0.00027 54 3PZ 0.00000 0.00000 0.00000 0.00217 0.00000 55 4XX -0.00127 0.00208 0.00027 0.00000 0.00014 56 4YY -0.00103 -0.00028 0.00035 0.00000 -0.00005 57 4ZZ -0.00001 -0.00082 -0.00013 0.00000 0.00002 58 4XY 0.00235 -0.00199 -0.00101 0.00000 -0.00017 59 4XZ 0.00000 0.00000 0.00000 -0.00081 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00065 0.00000 61 5 H 1S 0.08609 0.08911 -0.08498 -0.00001 0.00511 62 2S 0.01238 0.07987 -0.07457 -0.00001 0.00569 63 6 H 1S 0.09351 0.01353 0.07002 0.10058 -0.00763 64 2S 0.01941 0.01125 0.06220 0.08831 -0.00635 65 7 H 1S 0.09351 0.01352 0.07004 -0.10057 -0.00763 66 2S 0.01941 0.01125 0.06221 -0.08830 -0.00635 67 8 H 1S -0.03714 0.01548 0.01538 -0.00604 -0.00072 68 2S -0.03293 0.02048 0.02258 -0.01456 -0.00302 69 9 H 1S -0.03714 0.01548 0.01538 0.00604 -0.00072 70 2S -0.03292 0.02048 0.02258 0.01456 -0.00302 71 10 H 1S -0.02170 0.00430 0.00125 -0.01255 -0.00053 72 2S -0.01661 0.00262 0.00850 -0.00586 -0.00171 73 11 H 1S -0.02170 0.00430 0.00125 0.01255 -0.00053 74 2S -0.01661 0.00262 0.00849 0.00586 -0.00171 75 12 H 1S 0.00407 -0.00710 -0.00150 0.00352 -0.00001 76 2S -0.00415 -0.00283 0.00136 0.00415 -0.00021 77 13 H 1S 0.00407 -0.00710 -0.00150 -0.00351 -0.00001 78 2S -0.00415 -0.00284 0.00136 -0.00415 -0.00021 79 14 H 1S -0.02029 0.01392 0.00802 0.00000 0.00106 80 2S -0.02846 0.02462 0.01060 0.00000 0.00126 11 12 13 14 15 11 4YY 0.00040 12 4ZZ 0.00026 0.00112 13 4XY -0.00018 0.00042 0.00129 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00056 0.00154 16 2 C 1S 0.00064 0.00209 -0.00381 0.00000 0.00000 17 2S -0.00229 -0.00476 0.00693 0.00000 0.00000 18 2PX -0.00235 -0.00626 0.00865 0.00000 0.00000 19 2PY -0.00788 -0.00494 -0.00469 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00955 -0.00739 21 3S -0.00218 -0.00395 0.00644 0.00000 0.00000 22 3PX -0.00103 -0.00336 0.00333 0.00000 0.00000 23 3PY -0.00350 -0.00235 -0.00249 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00425 -0.00336 25 4XX -0.00018 -0.00040 -0.00058 0.00000 0.00000 26 4YY 0.00011 0.00036 0.00009 0.00000 0.00000 27 4ZZ 0.00035 0.00032 0.00030 0.00000 0.00000 28 4XY -0.00001 0.00025 0.00070 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00026 0.00063 30 4YZ 0.00000 0.00000 0.00000 0.00070 0.00092 31 3 C 1S 0.00028 0.00035 0.00149 0.00000 0.00000 32 2S -0.00060 -0.00089 -0.00321 0.00000 0.00000 33 2PX -0.00283 -0.00231 -0.00605 0.00000 0.00000 34 2PY 0.00297 0.00069 0.00264 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00105 0.00022 36 3S -0.00055 -0.00318 -0.00619 0.00000 0.00000 37 3PX -0.00129 -0.00092 -0.00299 0.00000 0.00000 38 3PY 0.00147 0.00086 0.00209 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00089 -0.00090 40 4XX -0.00030 -0.00014 0.00036 0.00000 0.00000 41 4YY 0.00018 0.00013 -0.00001 0.00000 0.00000 42 4ZZ 0.00018 0.00006 -0.00002 0.00000 0.00000 43 4XY 0.00012 0.00013 0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00018 0.00027 46 4 C 1S -0.00001 -0.00009 -0.00048 0.00000 0.00000 47 2S -0.00026 -0.00011 0.00114 0.00000 0.00000 48 2PX 0.00043 0.00066 0.00271 0.00000 0.00000 49 2PY -0.00015 0.00045 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00084 0.00052 51 3S -0.00103 -0.00001 0.00235 0.00000 0.00000 52 3PX 0.00028 0.00082 0.00199 0.00000 0.00000 53 3PY -0.00035 0.00013 0.00101 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00081 0.00065 55 4XX -0.00005 0.00002 -0.00017 0.00000 0.00000 56 4YY 0.00005 0.00001 0.00007 0.00000 0.00000 57 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 58 4XY 0.00007 0.00000 0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00001 61 5 H 1S 0.00308 -0.00722 -0.01455 0.00000 0.00000 62 2S 0.00235 -0.00684 -0.01284 0.00000 0.00000 63 6 H 1S 0.00085 0.00788 0.00229 0.00396 0.01314 64 2S 0.00095 0.00672 0.00297 0.00418 0.01224 65 7 H 1S 0.00085 0.00788 0.00229 -0.00396 -0.01314 66 2S 0.00095 0.00672 0.00297 -0.00417 -0.01224 67 8 H 1S 0.00241 0.00125 0.00409 -0.00544 -0.00530 68 2S 0.00264 0.00261 0.00247 -0.00536 -0.00634 69 9 H 1S 0.00241 0.00125 0.00409 0.00544 0.00530 70 2S 0.00264 0.00262 0.00247 0.00536 0.00634 71 10 H 1S 0.00106 0.00005 -0.00054 0.00000 0.00077 72 2S 0.00136 0.00090 0.00061 0.00090 0.00207 73 11 H 1S 0.00106 0.00005 -0.00054 0.00000 -0.00077 74 2S 0.00136 0.00090 0.00061 -0.00090 -0.00207 75 12 H 1S 0.00004 -0.00022 0.00004 0.00041 0.00018 76 2S 0.00036 0.00003 0.00009 0.00006 -0.00025 77 13 H 1S 0.00004 -0.00022 0.00004 -0.00041 -0.00018 78 2S 0.00037 0.00003 0.00009 -0.00006 0.00025 79 14 H 1S -0.00050 -0.00011 -0.00087 0.00000 0.00000 80 2S -0.00026 0.00015 -0.00172 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.05411 0.30616 18 2PX 0.00216 -0.00024 0.38185 19 2PY 0.00242 0.00231 0.00009 0.38876 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 21 3S -0.18014 0.27487 -0.02845 -0.00347 0.00000 22 3PX 0.00173 -0.00192 0.16118 0.00135 0.00000 23 3PY 0.00038 -0.00189 -0.00825 0.17322 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.17679 25 4XX -0.01475 -0.00685 0.00619 0.01493 0.00000 26 4YY -0.01667 -0.00318 -0.00419 -0.00404 0.00000 27 4ZZ -0.01819 0.00020 -0.00254 -0.01816 0.00000 28 4XY -0.00036 0.00084 0.01358 -0.00587 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00402 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02537 31 3 C 1S 0.01077 -0.01961 0.04685 -0.04543 0.00000 32 2S -0.01961 0.03110 -0.09543 0.09218 0.00000 33 2PX -0.04685 0.09544 -0.16132 0.16528 0.00000 34 2PY 0.04543 -0.09218 0.16528 -0.14304 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00848 36 3S 0.00213 0.01105 -0.09166 0.10948 0.00000 37 3PX -0.00926 0.02704 -0.06696 0.07924 0.00000 38 3PY 0.01244 -0.03280 0.07185 -0.07778 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01200 40 4XX -0.00299 0.00522 0.00559 0.00784 0.00000 41 4YY -0.00158 0.00180 -0.00397 -0.00758 0.00000 42 4ZZ 0.00227 -0.00506 0.00447 -0.00651 0.00000 43 4XY 0.00527 -0.00982 0.00850 -0.00460 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00726 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00952 46 4 C 1S -0.00321 0.00584 -0.01218 -0.00090 0.00000 47 2S 0.00575 -0.01194 0.02807 0.00080 0.00000 48 2PX 0.01212 -0.02733 0.04592 -0.01691 0.00000 49 2PY -0.00568 0.00841 -0.00373 -0.00324 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02005 51 3S 0.01100 -0.01937 0.05912 0.02097 0.00000 52 3PX 0.00801 -0.01689 0.03160 -0.01913 0.00000 53 3PY -0.00448 0.00688 0.00813 0.00413 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02607 55 4XX -0.00168 0.00287 -0.00802 0.00451 0.00000 56 4YY 0.00028 -0.00060 0.00283 -0.00297 0.00000 57 4ZZ 0.00035 -0.00089 0.00231 -0.00069 0.00000 58 4XY 0.00149 -0.00321 0.00605 -0.00264 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00105 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00022 61 5 H 1S 0.00808 -0.01911 -0.03314 0.00581 0.00000 62 2S 0.00927 -0.01983 -0.06604 0.00983 0.00000 63 6 H 1S 0.00719 -0.01922 -0.02173 -0.01985 -0.01996 64 2S 0.00900 -0.02071 -0.03831 -0.04664 -0.04635 65 7 H 1S 0.00719 -0.01922 -0.02173 -0.01986 0.01996 66 2S 0.00900 -0.02071 -0.03831 -0.04664 0.04635 67 8 H 1S -0.05243 0.10000 -0.02403 -0.15183 0.21744 68 2S -0.00636 0.02106 -0.01832 -0.13641 0.20185 69 9 H 1S -0.05243 0.10000 -0.02404 -0.15182 -0.21745 70 2S -0.00636 0.02107 -0.01832 -0.13640 -0.20185 71 10 H 1S 0.00811 -0.02006 0.01529 -0.02481 -0.01749 72 2S 0.01072 -0.02299 0.02824 -0.05618 -0.04576 73 11 H 1S 0.00811 -0.02006 0.01529 -0.02481 0.01749 74 2S 0.01072 -0.02299 0.02824 -0.05618 0.04576 75 12 H 1S 0.00469 -0.00803 0.01558 -0.00338 -0.00719 76 2S 0.00294 -0.00628 0.01251 -0.01696 0.00765 77 13 H 1S 0.00469 -0.00803 0.01558 -0.00338 0.00719 78 2S 0.00294 -0.00628 0.01251 -0.01696 -0.00765 79 14 H 1S -0.00957 0.01893 -0.03203 0.01676 0.00000 80 2S -0.01166 0.02401 -0.05979 0.01626 0.00000 21 22 23 24 25 21 3S 0.26900 22 3PX -0.01441 0.06981 23 3PY -0.00028 -0.00323 0.07869 24 3PZ 0.00000 0.00000 0.00000 0.07803 25 4XX -0.00654 0.00263 0.00672 0.00000 0.00157 26 4YY -0.00183 -0.00165 -0.00209 0.00000 -0.00032 27 4ZZ 0.00203 -0.00117 -0.00803 0.00000 -0.00076 28 4XY 0.00019 0.00499 -0.00286 0.00000 -0.00011 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01089 0.00000 31 3 C 1S 0.00213 0.00926 -0.01244 0.00000 -0.00299 32 2S 0.01105 -0.02704 0.03280 0.00000 0.00522 33 2PX 0.09166 -0.06696 0.07185 0.00000 -0.00559 34 2PY -0.10948 0.07924 -0.07778 0.00000 -0.00784 35 2PZ 0.00000 0.00000 0.00000 0.01200 0.00000 36 3S -0.00814 -0.02406 0.04171 0.00000 0.00635 37 3PX 0.02406 -0.02768 0.03429 0.00000 -0.00167 38 3PY -0.04171 0.03428 -0.04139 0.00000 -0.00422 39 3PZ 0.00000 0.00000 0.00000 0.00904 0.00000 40 4XX 0.00635 0.00167 0.00422 0.00000 0.00049 41 4YY 0.00113 -0.00168 -0.00361 0.00000 -0.00051 42 4ZZ -0.00606 0.00244 -0.00364 0.00000 -0.00039 43 4XY -0.01092 0.00373 -0.00242 0.00000 0.00037 44 4XZ 0.00000 0.00000 0.00000 0.00359 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00338 0.00000 46 4 C 1S 0.00945 -0.00657 -0.00253 0.00000 -0.00213 47 2S -0.01776 0.01061 0.00256 0.00000 0.00399 48 2PX -0.04921 0.02149 -0.01114 0.00000 0.01064 49 2PY 0.05866 -0.00078 0.01018 0.00000 0.00120 50 2PZ 0.00000 0.00000 0.00000 -0.02286 0.00000 51 3S -0.02458 0.02203 0.01205 0.00000 0.00558 52 3PX -0.02611 0.01319 -0.00997 0.00000 0.00461 53 3PY 0.03008 0.00325 0.00740 0.00000 0.00091 54 3PZ 0.00000 0.00000 0.00000 -0.01794 0.00000 55 4XX 0.00471 -0.00318 0.00249 0.00000 0.00019 56 4YY -0.00055 0.00129 -0.00147 0.00000 -0.00030 57 4ZZ -0.00318 0.00092 -0.00086 0.00000 -0.00014 58 4XY -0.00619 0.00299 -0.00209 0.00000 0.00036 59 4XZ 0.00000 0.00000 0.00000 0.00089 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 61 5 H 1S -0.02620 -0.01230 0.00551 0.00000 0.00735 62 2S -0.01995 -0.02341 0.00828 0.00000 0.00436 63 6 H 1S -0.02143 -0.01850 -0.01200 -0.01017 -0.00053 64 2S -0.01787 -0.02142 -0.02274 -0.02118 -0.00330 65 7 H 1S -0.02143 -0.01850 -0.01200 0.01017 -0.00053 66 2S -0.01788 -0.02142 -0.02274 0.02118 -0.00330 67 8 H 1S 0.09561 -0.01143 -0.06865 0.09465 -0.00881 68 2S 0.01988 -0.00851 -0.06215 0.08691 -0.00696 69 9 H 1S 0.09561 -0.01143 -0.06865 -0.09465 -0.00881 70 2S 0.01988 -0.00851 -0.06215 -0.08691 -0.00696 71 10 H 1S -0.03517 0.01470 -0.01974 -0.00243 -0.00204 72 2S -0.03298 0.01579 -0.03126 -0.01440 -0.00367 73 11 H 1S -0.03517 0.01470 -0.01974 0.00243 -0.00204 74 2S -0.03298 0.01579 -0.03125 0.01440 -0.00367 75 12 H 1S -0.02809 0.00599 -0.00534 -0.01123 -0.00013 76 2S -0.02357 0.00546 -0.01209 -0.00444 -0.00153 77 13 H 1S -0.02809 0.00599 -0.00534 0.01123 -0.00013 78 2S -0.02357 0.00546 -0.01209 0.00444 -0.00153 79 14 H 1S 0.05186 -0.01500 0.01616 0.00000 -0.00288 80 2S 0.05592 -0.02662 0.01521 0.00000 -0.00362 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00043 0.00107 28 4XY -0.00008 0.00023 0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00025 0.00199 31 3 C 1S -0.00158 0.00227 0.00527 0.00000 0.00000 32 2S 0.00180 -0.00506 -0.00982 0.00000 0.00000 33 2PX 0.00397 -0.00447 -0.00850 0.00000 0.00000 34 2PY 0.00758 0.00651 0.00460 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00726 0.00952 36 3S 0.00113 -0.00606 -0.01092 0.00000 0.00000 37 3PX 0.00168 -0.00244 -0.00373 0.00000 0.00000 38 3PY 0.00361 0.00364 0.00242 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00359 0.00338 40 4XX -0.00051 -0.00039 0.00037 0.00000 0.00000 41 4YY 0.00023 0.00043 -0.00002 0.00000 0.00000 42 4ZZ 0.00043 0.00032 0.00006 0.00000 0.00000 43 4XY -0.00002 0.00006 0.00032 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00032 45 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00128 46 4 C 1S 0.00081 0.00040 -0.00056 0.00000 0.00000 47 2S -0.00191 -0.00101 0.00119 0.00000 0.00000 48 2PX -0.00513 -0.00219 0.00124 0.00000 0.00000 49 2PY -0.00191 -0.00023 -0.00063 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00030 51 3S -0.00299 -0.00216 0.00288 0.00000 0.00000 52 3PX -0.00245 -0.00051 0.00163 0.00000 0.00000 53 3PY -0.00127 -0.00041 0.00025 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00127 55 4XX -0.00009 -0.00020 -0.00044 0.00000 0.00000 56 4YY 0.00018 0.00018 0.00012 0.00000 0.00000 57 4ZZ 0.00013 0.00006 0.00013 0.00000 0.00000 58 4XY -0.00001 -0.00002 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00018 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00027 61 5 H 1S -0.00267 -0.00206 -0.00502 0.00000 0.00000 62 2S -0.00157 -0.00138 -0.00671 0.00000 0.00000 63 6 H 1S 0.00217 0.00103 0.00383 0.00542 0.00511 64 2S 0.00274 0.00273 0.00222 0.00486 0.00672 65 7 H 1S 0.00218 0.00103 0.00383 -0.00542 -0.00511 66 2S 0.00274 0.00273 0.00223 -0.00486 -0.00672 67 8 H 1S 0.00154 0.00778 0.00193 -0.00230 -0.01462 68 2S 0.00231 0.00674 0.00178 -0.00219 -0.01479 69 9 H 1S 0.00154 0.00779 0.00193 0.00230 0.01462 70 2S 0.00231 0.00674 0.00178 0.00219 0.01479 71 10 H 1S 0.00401 0.00107 -0.00215 -0.00355 0.00667 72 2S 0.00347 0.00277 0.00050 -0.00264 0.00838 73 11 H 1S 0.00401 0.00107 -0.00215 0.00355 -0.00667 74 2S 0.00347 0.00277 0.00050 0.00264 -0.00838 75 12 H 1S 0.00067 0.00017 0.00084 0.00002 -0.00066 76 2S 0.00138 0.00099 0.00071 0.00034 -0.00224 77 13 H 1S 0.00067 0.00017 0.00084 -0.00002 0.00066 78 2S 0.00138 0.00099 0.00071 -0.00034 0.00224 79 14 H 1S 0.00065 0.00022 -0.00111 0.00000 0.00000 80 2S 0.00102 0.00047 -0.00210 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.05411 0.30616 33 2PX -0.00216 0.00024 0.38185 34 2PY -0.00242 -0.00231 0.00009 0.38876 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 36 3S -0.18014 0.27487 0.02844 0.00347 0.00000 37 3PX -0.00173 0.00192 0.16118 0.00135 0.00000 38 3PY -0.00038 0.00189 -0.00825 0.17322 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.17679 40 4XX -0.01475 -0.00685 -0.00619 -0.01493 0.00000 41 4YY -0.01667 -0.00318 0.00419 0.00404 0.00000 42 4ZZ -0.01819 0.00020 0.00254 0.01816 0.00000 43 4XY -0.00036 0.00084 -0.01358 0.00587 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00402 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.02537 46 4 C 1S 0.01083 -0.01996 0.05940 0.03029 0.00000 47 2S -0.01985 0.03284 -0.11872 -0.06102 0.00000 48 2PX -0.05882 0.12262 -0.25676 -0.12670 0.00000 49 2PY -0.02558 0.05476 -0.12280 -0.04794 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00721 51 3S 0.00309 0.00975 -0.13719 -0.07830 0.00000 52 3PX -0.01417 0.03950 -0.13045 -0.05716 0.00000 53 3PY -0.00620 0.01830 -0.06219 -0.02980 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00501 55 4XX -0.00504 0.00884 -0.00102 -0.00828 0.00000 56 4YY 0.00064 -0.00229 0.00235 0.00788 0.00000 57 4ZZ 0.00209 -0.00476 0.00626 0.00494 0.00000 58 4XY -0.00381 0.00693 -0.00865 0.00468 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00955 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00739 61 5 H 1S -0.00957 0.01893 0.03203 -0.01676 0.00000 62 2S -0.01166 0.02401 0.05979 -0.01626 0.00000 63 6 H 1S 0.00469 -0.00803 -0.01558 0.00338 -0.00719 64 2S 0.00294 -0.00628 -0.01250 0.01696 0.00765 65 7 H 1S 0.00469 -0.00803 -0.01558 0.00338 0.00719 66 2S 0.00294 -0.00628 -0.01251 0.01696 -0.00765 67 8 H 1S 0.00811 -0.02006 -0.01529 0.02481 -0.01749 68 2S 0.01072 -0.02299 -0.02824 0.05618 -0.04576 69 9 H 1S 0.00811 -0.02006 -0.01529 0.02481 0.01750 70 2S 0.01072 -0.02299 -0.02824 0.05618 0.04576 71 10 H 1S -0.05243 0.10000 0.02404 0.15182 0.21744 72 2S -0.00636 0.02107 0.01832 0.13641 0.20185 73 11 H 1S -0.05243 0.10000 0.02403 0.15183 -0.21744 74 2S -0.00636 0.02107 0.01832 0.13641 -0.20185 75 12 H 1S 0.00719 -0.01922 0.02173 0.01985 -0.01996 76 2S 0.00900 -0.02071 0.03831 0.04664 -0.04635 77 13 H 1S 0.00719 -0.01922 0.02173 0.01986 0.01996 78 2S 0.00900 -0.02071 0.03831 0.04664 0.04635 79 14 H 1S 0.00808 -0.01911 0.03314 -0.00580 0.00000 80 2S 0.00927 -0.01983 0.06604 -0.00983 0.00000 36 37 38 39 40 36 3S 0.26900 37 3PX 0.01441 0.06981 38 3PY 0.00028 -0.00323 0.07869 39 3PZ 0.00000 0.00000 0.00000 0.07803 40 4XX -0.00654 -0.00263 -0.00672 0.00000 0.00157 41 4YY -0.00183 0.00165 0.00209 0.00000 -0.00032 42 4ZZ 0.00203 0.00117 0.00803 0.00000 -0.00076 43 4XY 0.00019 -0.00499 0.00286 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01089 0.00000 46 4 C 1S 0.00334 0.01409 0.00845 0.00000 -0.00553 47 2S 0.00535 -0.03769 -0.02088 0.00000 0.00970 48 2PX 0.10192 -0.10857 -0.04942 0.00000 0.00146 49 2PY 0.03872 -0.06485 -0.02495 0.00000 0.00897 50 2PZ 0.00000 0.00000 0.00000 0.00031 0.00000 51 3S -0.01754 -0.04531 -0.02932 0.00000 0.01145 52 3PX 0.02905 -0.05537 -0.02182 0.00000 0.00104 53 3PY 0.01050 -0.03236 -0.01495 0.00000 0.00495 54 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 55 4XX 0.00805 -0.00103 -0.00384 0.00000 0.00025 56 4YY -0.00218 0.00103 0.00350 0.00000 -0.00018 57 4ZZ -0.00395 0.00336 0.00235 0.00000 -0.00040 58 4XY 0.00644 -0.00333 0.00249 0.00000 -0.00058 59 4XZ 0.00000 0.00000 0.00000 0.00424 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00336 0.00000 61 5 H 1S 0.05186 0.01500 -0.01616 0.00000 -0.00288 62 2S 0.05592 0.02662 -0.01521 0.00000 -0.00362 63 6 H 1S -0.02809 -0.00599 0.00534 -0.01123 -0.00013 64 2S -0.02357 -0.00546 0.01209 -0.00444 -0.00153 65 7 H 1S -0.02810 -0.00599 0.00534 0.01123 -0.00013 66 2S -0.02357 -0.00546 0.01209 0.00444 -0.00153 67 8 H 1S -0.03517 -0.01470 0.01974 -0.00243 -0.00204 68 2S -0.03298 -0.01579 0.03126 -0.01440 -0.00367 69 9 H 1S -0.03517 -0.01470 0.01974 0.00243 -0.00204 70 2S -0.03298 -0.01579 0.03125 0.01440 -0.00367 71 10 H 1S 0.09561 0.01143 0.06865 0.09465 -0.00881 72 2S 0.01988 0.00851 0.06215 0.08691 -0.00696 73 11 H 1S 0.09561 0.01142 0.06865 -0.09465 -0.00881 74 2S 0.01988 0.00851 0.06215 -0.08691 -0.00696 75 12 H 1S -0.02143 0.01850 0.01200 -0.01017 -0.00053 76 2S -0.01788 0.02142 0.02274 -0.02118 -0.00330 77 13 H 1S -0.02143 0.01850 0.01200 0.01017 -0.00053 78 2S -0.01788 0.02142 0.02274 0.02118 -0.00330 79 14 H 1S -0.02620 0.01230 -0.00551 0.00000 0.00735 80 2S -0.01995 0.02341 -0.00828 0.00000 0.00436 41 42 43 44 45 41 4YY 0.00055 42 4ZZ 0.00043 0.00107 43 4XY -0.00008 0.00023 0.00092 44 4XZ 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00025 0.00199 46 4 C 1S 0.00092 0.00230 -0.00384 0.00000 0.00000 47 2S -0.00263 -0.00500 0.00709 0.00000 0.00000 48 2PX -0.00341 -0.00578 0.00964 0.00000 0.00000 49 2PY -0.00718 -0.00459 -0.00478 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00974 -0.00651 51 3S -0.00366 -0.00614 0.00763 0.00000 0.00000 52 3PX -0.00154 -0.00277 0.00484 0.00000 0.00000 53 3PY -0.00363 -0.00263 -0.00214 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00482 -0.00251 55 4XX -0.00029 -0.00038 -0.00042 0.00000 0.00000 56 4YY 0.00011 0.00035 -0.00001 0.00000 0.00000 57 4ZZ 0.00036 0.00032 0.00025 0.00000 0.00000 58 4XY 0.00009 0.00030 0.00070 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00026 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00063 0.00092 61 5 H 1S 0.00065 0.00022 -0.00111 0.00000 0.00000 62 2S 0.00102 0.00047 -0.00210 0.00000 0.00000 63 6 H 1S 0.00067 0.00017 0.00084 -0.00002 0.00067 64 2S 0.00138 0.00099 0.00071 -0.00034 0.00224 65 7 H 1S 0.00067 0.00017 0.00084 0.00002 -0.00067 66 2S 0.00138 0.00099 0.00071 0.00034 -0.00224 67 8 H 1S 0.00401 0.00107 -0.00215 0.00355 -0.00666 68 2S 0.00347 0.00277 0.00050 0.00264 -0.00838 69 9 H 1S 0.00401 0.00107 -0.00215 -0.00355 0.00667 70 2S 0.00347 0.00277 0.00050 -0.00264 0.00838 71 10 H 1S 0.00154 0.00779 0.00193 0.00230 0.01462 72 2S 0.00231 0.00674 0.00178 0.00219 0.01479 73 11 H 1S 0.00154 0.00779 0.00193 -0.00230 -0.01462 74 2S 0.00231 0.00674 0.00178 -0.00219 -0.01479 75 12 H 1S 0.00218 0.00103 0.00383 -0.00542 -0.00511 76 2S 0.00274 0.00273 0.00222 -0.00486 -0.00672 77 13 H 1S 0.00218 0.00103 0.00383 0.00542 0.00511 78 2S 0.00274 0.00273 0.00223 0.00486 0.00672 79 14 H 1S -0.00267 -0.00206 -0.00502 0.00000 0.00000 80 2S -0.00157 -0.00138 -0.00671 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.05331 0.30025 48 2PX 0.00082 0.00071 0.38843 49 2PY 0.00056 0.00077 -0.00767 0.39662 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 51 3S -0.17891 0.27955 0.02555 0.00217 0.00000 52 3PX -0.00052 -0.00155 0.18269 -0.00481 0.00000 53 3PY -0.00010 0.00084 0.00225 0.18408 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.18753 55 4XX -0.01676 -0.00385 0.00387 0.01592 0.00000 56 4YY -0.01813 -0.00084 -0.00734 -0.00002 0.00000 57 4ZZ -0.01862 0.00013 -0.00296 -0.01894 0.00000 58 4XY 0.00111 -0.00247 0.01698 -0.01115 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00632 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02355 61 5 H 1S 0.00301 -0.00655 -0.01546 -0.00578 0.00000 62 2S 0.00595 -0.01208 -0.03624 -0.01051 0.00000 63 6 H 1S -0.00059 0.00047 0.00503 0.00345 0.00386 64 2S 0.00132 -0.00334 -0.00205 -0.00079 0.00294 65 7 H 1S -0.00059 0.00047 0.00503 0.00345 -0.00386 66 2S 0.00132 -0.00334 -0.00205 -0.00079 -0.00293 67 8 H 1S 0.00447 -0.00889 -0.01463 0.00159 -0.00720 68 2S 0.00249 -0.00628 -0.01253 -0.01253 0.00627 69 9 H 1S 0.00447 -0.00889 -0.01463 0.00159 0.00720 70 2S 0.00249 -0.00628 -0.01253 -0.01253 -0.00627 71 10 H 1S 0.00855 -0.02023 -0.02066 -0.02016 -0.01684 72 2S 0.01066 -0.02215 -0.04227 -0.04009 -0.03758 73 11 H 1S 0.00855 -0.02023 -0.02066 -0.02016 0.01684 74 2S 0.01066 -0.02215 -0.04227 -0.04009 0.03759 75 12 H 1S -0.05280 0.10112 -0.02884 -0.14995 0.21518 76 2S -0.00761 0.02476 -0.02507 -0.13202 0.19049 77 13 H 1S -0.05280 0.10112 -0.02885 -0.14997 -0.21517 78 2S -0.00761 0.02476 -0.02507 -0.13203 -0.19049 79 14 H 1S -0.05294 0.10208 -0.18591 0.18849 0.00000 80 2S -0.00810 0.02552 -0.16613 0.16664 0.00000 51 52 53 54 55 51 3S 0.27790 52 3PX 0.01259 0.08757 53 3PY 0.00413 0.00113 0.08630 54 3PZ 0.00000 0.00000 0.00000 0.08859 55 4XX -0.00284 0.00129 0.00727 0.00000 0.00116 56 4YY -0.00022 -0.00333 -0.00017 0.00000 -0.00003 57 4ZZ 0.00120 -0.00120 -0.00879 0.00000 -0.00071 58 4XY -0.00176 0.00792 -0.00511 0.00000 -0.00033 59 4XZ 0.00000 0.00000 0.00000 -0.00295 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01094 0.00000 61 5 H 1S -0.02029 -0.01392 -0.00802 0.00000 0.00106 62 2S -0.02846 -0.02462 -0.01060 0.00000 0.00126 63 6 H 1S 0.00407 0.00710 0.00150 0.00352 -0.00001 64 2S -0.00416 0.00283 -0.00136 0.00415 -0.00021 65 7 H 1S 0.00407 0.00710 0.00150 -0.00351 -0.00001 66 2S -0.00415 0.00284 -0.00136 -0.00415 -0.00021 67 8 H 1S -0.02170 -0.00430 -0.00125 -0.01255 -0.00053 68 2S -0.01661 -0.00262 -0.00850 -0.00586 -0.00171 69 9 H 1S -0.02170 -0.00430 -0.00125 0.01255 -0.00053 70 2S -0.01661 -0.00262 -0.00849 0.00586 -0.00171 71 10 H 1S -0.03714 -0.01548 -0.01538 -0.00604 -0.00072 72 2S -0.03293 -0.02048 -0.02258 -0.01456 -0.00302 73 11 H 1S -0.03714 -0.01548 -0.01538 0.00604 -0.00072 74 2S -0.03292 -0.02048 -0.02258 0.01456 -0.00302 75 12 H 1S 0.09351 -0.01352 -0.07003 0.10057 -0.00763 76 2S 0.01941 -0.01125 -0.06220 0.08830 -0.00635 77 13 H 1S 0.09351 -0.01352 -0.07003 -0.10057 -0.00763 78 2S 0.01941 -0.01125 -0.06221 -0.08830 -0.00635 79 14 H 1S 0.08609 -0.08911 0.08498 0.00000 0.00511 80 2S 0.01238 -0.07987 0.07456 0.00000 0.00569 56 57 58 59 60 56 4YY 0.00040 57 4ZZ 0.00026 0.00112 58 4XY -0.00018 0.00042 0.00129 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00056 0.00154 61 5 H 1S -0.00050 -0.00011 -0.00087 0.00000 0.00000 62 2S -0.00026 0.00015 -0.00172 0.00000 0.00000 63 6 H 1S 0.00004 -0.00022 0.00004 -0.00041 -0.00018 64 2S 0.00036 0.00003 0.00009 -0.00006 0.00025 65 7 H 1S 0.00004 -0.00022 0.00004 0.00041 0.00018 66 2S 0.00037 0.00003 0.00009 0.00006 -0.00025 67 8 H 1S 0.00106 0.00005 -0.00054 0.00000 -0.00077 68 2S 0.00136 0.00090 0.00061 -0.00090 -0.00207 69 9 H 1S 0.00106 0.00005 -0.00054 0.00000 0.00077 70 2S 0.00136 0.00090 0.00061 0.00090 0.00207 71 10 H 1S 0.00241 0.00125 0.00409 0.00544 0.00530 72 2S 0.00264 0.00261 0.00247 0.00536 0.00634 73 11 H 1S 0.00241 0.00125 0.00409 -0.00544 -0.00530 74 2S 0.00264 0.00262 0.00247 -0.00536 -0.00634 75 12 H 1S 0.00085 0.00788 0.00229 -0.00396 -0.01314 76 2S 0.00095 0.00672 0.00297 -0.00417 -0.01224 77 13 H 1S 0.00085 0.00788 0.00229 0.00396 0.01314 78 2S 0.00095 0.00672 0.00297 0.00417 0.01224 79 14 H 1S 0.00308 -0.00722 -0.01455 0.00000 0.00000 80 2S 0.00235 -0.00684 -0.01284 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21204 62 2S 0.16741 0.14654 63 6 H 1S -0.02214 -0.04254 0.21179 64 2S -0.04296 -0.04460 0.16726 0.14806 65 7 H 1S -0.02214 -0.04254 -0.02252 -0.04385 0.21179 66 2S -0.04296 -0.04460 -0.04385 -0.04726 0.16726 67 8 H 1S -0.01390 -0.01234 -0.01516 -0.01819 0.02912 68 2S -0.01324 -0.01140 -0.01755 -0.02107 0.04785 69 9 H 1S -0.01390 -0.01235 0.02912 0.05366 -0.01516 70 2S -0.01324 -0.01140 0.04785 0.06956 -0.01754 71 10 H 1S 0.00352 0.00727 -0.00190 0.01436 -0.00066 72 2S -0.00501 -0.00262 0.01389 0.02973 -0.00244 73 11 H 1S 0.00352 0.00727 -0.00066 -0.00306 -0.00190 74 2S -0.00501 -0.00262 -0.00244 -0.00649 0.01389 75 12 H 1S -0.00047 0.00079 0.00101 0.00059 -0.00348 76 2S -0.00091 0.00132 0.00059 0.00014 -0.00062 77 13 H 1S -0.00047 0.00079 -0.00348 -0.00062 0.00101 78 2S -0.00091 0.00132 -0.00062 0.00564 0.00058 79 14 H 1S 0.00519 0.01171 -0.00047 -0.00091 -0.00047 80 2S 0.01171 0.01956 0.00079 0.00132 0.00079 66 67 68 69 70 66 2S 0.14806 67 8 H 1S 0.05366 0.21487 68 2S 0.06956 0.17714 0.16617 69 9 H 1S -0.01819 -0.02402 -0.05071 0.21487 70 2S -0.02107 -0.05071 -0.05901 0.17714 0.16617 71 10 H 1S -0.00306 -0.01549 -0.02048 0.02804 0.05375 72 2S -0.00649 -0.02048 -0.02591 0.05375 0.07771 73 11 H 1S 0.01436 0.02804 0.05375 -0.01549 -0.02048 74 2S 0.02973 0.05375 0.07771 -0.02048 -0.02592 75 12 H 1S -0.00062 -0.00190 0.01389 -0.00066 -0.00244 76 2S 0.00564 0.01436 0.02973 -0.00306 -0.00649 77 13 H 1S 0.00058 -0.00066 -0.00244 -0.00190 0.01389 78 2S 0.00014 -0.00306 -0.00649 0.01436 0.02973 79 14 H 1S -0.00091 0.00352 -0.00501 0.00352 -0.00501 80 2S 0.00132 0.00727 -0.00262 0.00727 -0.00262 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.17714 0.16617 73 11 H 1S -0.02402 -0.05071 0.21487 74 2S -0.05071 -0.05901 0.17714 0.16617 75 12 H 1S -0.01516 -0.01755 0.02912 0.04785 0.21179 76 2S -0.01819 -0.02107 0.05366 0.06956 0.16726 77 13 H 1S 0.02912 0.04785 -0.01516 -0.01754 -0.02252 78 2S 0.05366 0.06956 -0.01819 -0.02107 -0.04385 79 14 H 1S -0.01390 -0.01324 -0.01390 -0.01324 -0.02214 80 2S -0.01234 -0.01140 -0.01234 -0.01140 -0.04254 76 77 78 79 80 76 2S 0.14806 77 13 H 1S -0.04385 0.21179 78 2S -0.04726 0.16726 0.14806 79 14 H 1S -0.04296 -0.02214 -0.04296 0.21204 80 2S -0.04460 -0.04254 -0.04460 0.16741 0.14654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05066 2 2S -0.01168 0.30025 3 2PX 0.00000 0.00000 0.38843 4 2PY 0.00000 0.00000 0.00000 0.39662 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 6 3S -0.03297 0.22707 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10409 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10488 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 10 4XX -0.00133 -0.00273 0.00000 0.00000 0.00000 11 4YY -0.00143 -0.00059 0.00000 0.00000 0.00000 12 4ZZ -0.00147 0.00009 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 -0.00102 -0.00020 0.00000 17 2S -0.00015 0.00408 0.02121 0.00432 0.00000 18 2PX -0.00103 0.02054 0.05176 0.01497 0.00000 19 2PY -0.00024 0.00482 0.01545 -0.00048 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 21 3S 0.00016 0.00151 0.02081 0.00361 0.00000 22 3PX -0.00139 0.01726 0.01690 0.01019 0.00000 23 3PY -0.00038 0.00436 0.00777 -0.00292 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 25 4XX -0.00009 0.00190 0.00034 0.00142 0.00000 26 4YY 0.00000 -0.00021 -0.00046 -0.00007 0.00000 27 4ZZ 0.00000 -0.00025 -0.00045 -0.00016 0.00000 28 4XY -0.00005 0.00082 0.00161 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00095 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00014 -0.00001 0.00000 33 2PX 0.00000 -0.00014 -0.00051 -0.00001 0.00000 34 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00004 -0.00074 -0.00254 -0.00047 0.00000 37 3PX 0.00010 -0.00131 -0.00281 -0.00002 0.00000 38 3PY -0.00001 0.00005 -0.00027 0.00023 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 40 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00001 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 0.00002 0.00007 0.00000 0.00000 52 3PX 0.00000 0.00005 0.00014 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00001 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 -0.00169 0.02755 0.04891 0.04782 0.00000 62 2S -0.00074 0.01208 0.03177 0.03073 0.00000 63 6 H 1S -0.00167 0.02722 0.00142 0.03150 0.06330 64 2S -0.00070 0.01171 0.00090 0.02019 0.04080 65 7 H 1S -0.00167 0.02722 0.00142 0.03151 0.06329 66 2S -0.00070 0.01171 0.00090 0.02020 0.04079 67 8 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 68 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 69 9 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 70 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 71 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 72 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 73 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 74 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27790 7 3PX 0.00000 0.08757 8 3PY 0.00000 0.00000 0.08630 9 3PZ 0.00000 0.00000 0.00000 0.08859 10 4XX -0.00179 0.00000 0.00000 0.00000 0.00116 11 4YY -0.00014 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00076 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00015 -0.00139 -0.00028 0.00000 -0.00008 17 2S 0.00275 0.01808 0.00382 0.00000 0.00173 18 2PX 0.02801 0.02031 0.00977 0.00000 0.00024 19 2PY 0.00729 0.00898 -0.00349 0.00000 0.00131 20 2PZ 0.00000 0.00000 0.00000 0.00095 0.00000 21 3S -0.00865 0.01550 0.00256 0.00000 0.00222 22 3PX 0.02418 0.00463 0.00852 0.00000 0.00035 23 3PY 0.00714 0.00574 -0.00558 0.00000 0.00086 24 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 25 4XX 0.00316 0.00036 0.00111 0.00000 0.00007 26 4YY -0.00078 -0.00058 -0.00038 0.00000 -0.00005 27 4ZZ -0.00120 -0.00097 -0.00042 0.00000 -0.00003 28 4XY 0.00048 0.00026 0.00016 0.00000 -0.00010 29 4XZ 0.00000 0.00000 0.00000 0.00062 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 31 3 C 1S 0.00004 0.00012 0.00001 0.00000 0.00000 32 2S -0.00081 -0.00209 -0.00013 0.00000 0.00001 33 2PX -0.00305 -0.00413 0.00020 0.00000 0.00008 34 2PY 0.00017 -0.00047 0.00009 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00341 -0.00711 -0.00128 0.00000 0.00027 37 3PX -0.00600 -0.00523 0.00027 0.00000 0.00048 38 3PY 0.00051 -0.00083 0.00093 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 40 4XX 0.00032 0.00069 -0.00003 0.00000 0.00000 41 4YY -0.00007 -0.00020 0.00001 0.00000 0.00000 42 4ZZ -0.00005 -0.00004 0.00000 0.00000 0.00000 43 4XY -0.00003 -0.00004 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00005 0.00000 0.00000 0.00000 48 2PX 0.00007 0.00014 0.00001 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 0.00043 0.00091 0.00001 0.00000 0.00000 52 3PX 0.00091 0.00116 0.00002 0.00000 -0.00001 53 3PY 0.00001 0.00002 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 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 0.03225 0.03300 0.03035 0.00000 0.00148 62 2S 0.00868 0.03355 0.03021 0.00000 0.00223 63 6 H 1S 0.03499 0.00094 0.02074 0.04172 -0.00093 64 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 65 7 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 66 2S 0.01361 0.00088 0.02092 0.04156 -0.00222 67 8 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 68 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 69 9 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 70 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 71 10 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 72 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 73 11 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 74 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00004 0.00000 0.00001 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00002 0.00004 0.00000 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00004 -0.00012 0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00040 12 4ZZ 0.00009 0.00112 13 4XY 0.00000 0.00000 0.00129 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 16 2 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 17 2S -0.00018 -0.00024 0.00080 0.00000 0.00000 18 2PX -0.00032 -0.00049 0.00145 0.00000 0.00000 19 2PY -0.00008 -0.00018 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00093 0.00033 21 3S -0.00046 -0.00077 0.00041 0.00000 0.00000 22 3PX -0.00039 -0.00118 0.00018 0.00000 0.00000 23 3PY -0.00037 -0.00038 0.00019 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00054 0.00020 25 4XX -0.00003 -0.00003 -0.00014 0.00000 0.00000 26 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00001 0.00002 0.00000 0.00000 28 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 30 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00008 0.00005 0.00000 0.00000 37 3PX -0.00010 -0.00007 0.00007 0.00000 0.00000 38 3PY -0.00001 -0.00001 -0.00005 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 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 0.00000 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 0.00085 -0.00083 0.00423 0.00000 0.00000 62 2S 0.00091 -0.00239 0.00090 0.00000 0.00000 63 6 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 64 2S 0.00036 0.00270 0.00003 0.00006 0.00080 65 7 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 66 2S 0.00036 0.00270 0.00003 0.00006 0.00080 67 8 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 68 2S 0.00023 0.00020 0.00011 0.00016 0.00016 69 9 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 70 2S 0.00023 0.00020 0.00011 0.00016 0.00016 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05075 17 2S -0.01185 0.30616 18 2PX 0.00000 0.00000 0.38185 19 2PY 0.00000 0.00000 0.00000 0.38876 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 21 3S -0.03319 0.22327 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09184 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09869 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10073 25 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 26 4YY -0.00132 -0.00226 0.00000 0.00000 0.00000 27 4ZZ -0.00144 0.00014 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00015 -0.00066 -0.00058 0.00000 32 2S -0.00015 0.00384 0.01337 0.01169 0.00000 33 2PX -0.00066 0.01337 0.01797 0.02642 0.00000 34 2PY -0.00058 0.01169 0.02642 0.01138 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00055 36 3S 0.00010 0.00311 0.01522 0.01645 0.00000 37 3PX -0.00074 0.01007 0.00271 0.01640 0.00000 38 3PY -0.00090 0.01106 0.01487 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00226 40 4XX -0.00003 0.00076 -0.00065 0.00147 0.00000 41 4YY -0.00001 0.00023 0.00072 -0.00062 0.00000 42 4ZZ 0.00000 -0.00025 -0.00028 -0.00037 0.00000 43 4XY -0.00008 0.00148 0.00132 0.00058 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00057 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00014 0.00000 0.00000 48 2PX 0.00000 -0.00014 -0.00051 -0.00003 0.00000 49 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00004 -0.00081 -0.00305 0.00017 0.00000 52 3PX 0.00012 -0.00209 -0.00413 -0.00047 0.00000 53 3PY 0.00001 -0.00013 0.00020 0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 55 4XX 0.00000 0.00001 0.00008 0.00001 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 0.00002 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 -0.00012 -0.00045 0.00000 0.00000 62 2S 0.00012 -0.00197 -0.00691 -0.00006 0.00000 63 6 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 64 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 65 7 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 66 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 67 8 H 1S -0.00165 0.02677 0.00084 0.03279 0.06308 68 2S -0.00058 0.00994 0.00047 0.02153 0.04279 69 9 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 70 2S -0.00058 0.00994 0.00047 0.02153 0.04280 71 10 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 72 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 73 11 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 74 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 75 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 2S 0.00001 -0.00015 -0.00037 0.00004 0.00008 77 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00001 -0.00015 -0.00037 0.00005 0.00008 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00008 0.00031 0.00003 0.00000 21 22 23 24 25 21 3S 0.26900 22 3PX 0.00000 0.06981 23 3PY 0.00000 0.00000 0.07869 24 3PZ 0.00000 0.00000 0.00000 0.07803 25 4XX -0.00412 0.00000 0.00000 0.00000 0.00157 26 4YY -0.00115 0.00000 0.00000 0.00000 -0.00011 27 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00010 -0.00074 -0.00090 0.00000 -0.00003 32 2S 0.00311 0.01007 0.01106 0.00000 0.00076 33 2PX 0.01522 0.00271 0.01487 0.00000 -0.00065 34 2PY 0.01645 0.01640 -0.00005 0.00000 0.00147 35 2PZ 0.00000 0.00000 0.00000 0.00226 0.00000 36 3S -0.00401 0.01045 0.01640 0.00000 0.00158 37 3PX 0.01045 -0.00301 0.01190 0.00000 -0.00040 38 3PY 0.01640 0.01190 -0.00736 0.00000 0.00138 39 3PZ 0.00000 0.00000 0.00000 0.00445 0.00000 40 4XX 0.00158 -0.00040 0.00138 0.00000 0.00005 41 4YY 0.00027 0.00059 -0.00075 0.00000 -0.00011 42 4ZZ -0.00118 -0.00069 -0.00094 0.00000 -0.00002 43 4XY 0.00091 0.00010 0.00001 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 46 4 C 1S 0.00004 0.00010 -0.00001 0.00000 0.00000 47 2S -0.00074 -0.00131 0.00005 0.00000 0.00002 48 2PX -0.00254 -0.00281 -0.00027 0.00000 0.00011 49 2PY -0.00047 -0.00002 0.00023 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 51 3S -0.00341 -0.00600 0.00051 0.00000 0.00032 52 3PX -0.00711 -0.00523 -0.00083 0.00000 0.00069 53 3PY -0.00128 0.00027 0.00093 0.00000 -0.00003 54 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 55 4XX 0.00027 0.00048 0.00007 0.00000 0.00000 56 4YY -0.00001 -0.00010 -0.00001 0.00000 0.00000 57 4ZZ -0.00008 -0.00007 -0.00001 0.00000 0.00000 58 4XY 0.00005 0.00007 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00173 -0.00221 -0.00006 0.00000 0.00009 62 2S -0.00488 -0.00949 -0.00019 0.00000 0.00053 63 6 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 64 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 65 7 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 66 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 67 8 H 1S 0.03569 0.00056 0.02099 0.03886 -0.00104 68 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 69 9 H 1S 0.03569 0.00056 0.02098 0.03886 -0.00104 70 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 71 10 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 72 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 73 11 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 74 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 75 12 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 76 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 77 13 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 78 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 79 14 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 80 2S 0.00147 0.00176 0.00035 0.00000 -0.00002 26 27 28 29 30 26 4YY 0.00055 27 4ZZ 0.00014 0.00107 28 4XY 0.00000 0.00000 0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 31 3 C 1S -0.00001 0.00000 -0.00008 0.00000 0.00000 32 2S 0.00023 -0.00025 0.00148 0.00000 0.00000 33 2PX 0.00072 -0.00028 0.00132 0.00000 0.00000 34 2PY -0.00062 -0.00037 0.00058 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00057 0.00068 36 3S 0.00027 -0.00118 0.00091 0.00000 0.00000 37 3PX 0.00059 -0.00069 0.00010 0.00000 0.00000 38 3PY -0.00075 -0.00094 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00037 0.00032 40 4XX -0.00011 -0.00002 -0.00007 0.00000 0.00000 41 4YY 0.00002 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 45 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 -0.00005 -0.00003 0.00000 0.00000 52 3PX -0.00020 -0.00004 -0.00004 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S -0.00010 -0.00009 0.00004 0.00000 0.00000 63 6 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 64 2S 0.00023 0.00020 0.00009 0.00014 0.00016 65 7 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 66 2S 0.00023 0.00020 0.00009 0.00014 0.00016 67 8 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 68 2S 0.00087 0.00269 0.00001 0.00002 0.00099 69 9 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 70 2S 0.00087 0.00270 0.00001 0.00002 0.00099 71 10 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 72 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 73 11 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 74 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00002 0.00002 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00002 0.00002 0.00000 0.00000 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05075 32 2S -0.01185 0.30616 33 2PX 0.00000 0.00000 0.38185 34 2PY 0.00000 0.00000 0.00000 0.38876 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40412 36 3S -0.03319 0.22327 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09184 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09869 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10073 40 4XX -0.00117 -0.00487 0.00000 0.00000 0.00000 41 4YY -0.00132 -0.00226 0.00000 0.00000 0.00000 42 4ZZ -0.00144 0.00014 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 -0.00015 -0.00103 -0.00024 0.00000 47 2S -0.00015 0.00408 0.02054 0.00482 0.00000 48 2PX -0.00102 0.02121 0.05176 0.01545 0.00000 49 2PY -0.00020 0.00432 0.01498 -0.00048 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00047 51 3S 0.00015 0.00275 0.02801 0.00729 0.00000 52 3PX -0.00139 0.01808 0.02031 0.00898 0.00000 53 3PY -0.00028 0.00382 0.00977 -0.00349 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00095 55 4XX -0.00008 0.00173 0.00024 0.00131 0.00000 56 4YY 0.00000 -0.00018 -0.00032 -0.00008 0.00000 57 4ZZ 0.00000 -0.00024 -0.00049 -0.00018 0.00000 58 4XY -0.00005 0.00080 0.00145 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00093 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00031 0.00003 0.00000 63 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2S 0.00001 -0.00015 -0.00037 0.00004 0.00008 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00001 -0.00015 -0.00037 0.00005 0.00008 67 8 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 68 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 69 9 H 1S 0.00000 -0.00014 -0.00011 -0.00029 -0.00011 70 2S 0.00014 -0.00239 -0.00147 -0.00476 -0.00202 71 10 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 72 2S -0.00058 0.00994 0.00047 0.02153 0.04280 73 11 H 1S -0.00165 0.02678 0.00084 0.03279 0.06308 74 2S -0.00058 0.00994 0.00047 0.02153 0.04280 75 12 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 76 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 77 13 H 1S 0.00000 -0.00012 -0.00021 -0.00016 -0.00011 78 2S 0.00011 -0.00206 -0.00285 -0.00285 -0.00198 79 14 H 1S 0.00000 -0.00012 -0.00045 0.00000 0.00000 80 2S 0.00012 -0.00197 -0.00691 -0.00006 0.00000 36 37 38 39 40 36 3S 0.26900 37 3PX 0.00000 0.06981 38 3PY 0.00000 0.00000 0.07869 39 3PZ 0.00000 0.00000 0.00000 0.07803 40 4XX -0.00412 0.00000 0.00000 0.00000 0.00157 41 4YY -0.00115 0.00000 0.00000 0.00000 -0.00011 42 4ZZ 0.00128 0.00000 0.00000 0.00000 -0.00025 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 0.00016 -0.00139 -0.00038 0.00000 -0.00009 47 2S 0.00151 0.01726 0.00436 0.00000 0.00190 48 2PX 0.02081 0.01690 0.00777 0.00000 0.00034 49 2PY 0.00361 0.01019 -0.00292 0.00000 0.00142 50 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 51 3S -0.00865 0.02418 0.00714 0.00000 0.00316 52 3PX 0.01550 0.00463 0.00574 0.00000 0.00036 53 3PY 0.00256 0.00852 -0.00558 0.00000 0.00111 54 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 55 4XX 0.00222 0.00035 0.00086 0.00000 0.00007 56 4YY -0.00046 -0.00039 -0.00037 0.00000 -0.00003 57 4ZZ -0.00077 -0.00118 -0.00038 0.00000 -0.00003 58 4XY 0.00041 0.00018 0.00019 0.00000 -0.00014 59 4XZ 0.00000 0.00000 0.00000 0.00054 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 H 1S 0.00009 0.00011 0.00004 0.00000 0.00000 62 2S 0.00147 0.00176 0.00035 0.00000 -0.00002 63 6 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 64 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 65 7 H 1S -0.00039 -0.00028 0.00002 -0.00017 0.00000 66 2S -0.00223 -0.00105 0.00021 -0.00028 -0.00005 67 8 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 68 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 69 9 H 1S -0.00245 -0.00132 -0.00289 -0.00019 -0.00001 70 2S -0.00834 -0.00313 -0.01009 -0.00242 -0.00029 71 10 H 1S 0.03569 0.00056 0.02098 0.03886 -0.00104 72 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 73 11 H 1S 0.03569 0.00056 0.02099 0.03886 -0.00104 74 2S 0.01392 0.00048 0.02158 0.04053 -0.00242 75 12 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 76 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 77 13 H 1S -0.00143 -0.00237 -0.00126 -0.00075 0.00000 78 2S -0.00439 -0.00616 -0.00538 -0.00350 -0.00030 79 14 H 1S -0.00173 -0.00221 -0.00006 0.00000 0.00009 80 2S -0.00488 -0.00949 -0.00019 0.00000 0.00053 41 42 43 44 45 41 4YY 0.00055 42 4ZZ 0.00014 0.00107 43 4XY 0.00000 0.00000 0.00092 44 4XZ 0.00000 0.00000 0.00000 0.00039 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00199 46 4 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 47 2S -0.00021 -0.00025 0.00082 0.00000 0.00000 48 2PX -0.00046 -0.00045 0.00161 0.00000 0.00000 49 2PY -0.00007 -0.00016 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00095 0.00029 51 3S -0.00078 -0.00120 0.00048 0.00000 0.00000 52 3PX -0.00058 -0.00097 0.00026 0.00000 0.00000 53 3PY -0.00038 -0.00042 0.00016 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00062 0.00015 55 4XX -0.00005 -0.00003 -0.00010 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 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 0.00002 0.00002 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00002 0.00002 0.00000 0.00000 0.00000 67 8 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 68 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 69 9 H 1S 0.00004 0.00000 0.00002 0.00002 0.00005 70 2S 0.00036 0.00021 -0.00002 0.00005 0.00027 71 10 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 72 2S 0.00087 0.00270 0.00001 0.00002 0.00099 73 11 H 1S 0.00036 0.00255 0.00006 0.00010 0.00402 74 2S 0.00087 0.00270 0.00001 0.00002 0.00099 75 12 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 76 2S 0.00023 0.00020 0.00009 0.00014 0.00016 77 13 H 1S 0.00001 0.00000 0.00003 0.00003 0.00002 78 2S 0.00023 0.00020 0.00009 0.00014 0.00016 79 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 80 2S -0.00010 -0.00009 0.00004 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05066 47 2S -0.01168 0.30025 48 2PX 0.00000 0.00000 0.38843 49 2PY 0.00000 0.00000 0.00000 0.39662 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 51 3S -0.03297 0.22707 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10409 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10488 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10684 55 4XX -0.00133 -0.00273 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00059 0.00000 0.00000 0.00000 57 4ZZ -0.00147 0.00009 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 69 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 70 2S 0.00001 -0.00017 -0.00038 0.00016 0.00007 71 10 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 72 2S 0.00014 -0.00229 -0.00318 -0.00259 -0.00165 73 11 H 1S 0.00000 -0.00014 -0.00021 -0.00018 -0.00010 74 2S 0.00014 -0.00229 -0.00317 -0.00259 -0.00165 75 12 H 1S -0.00167 0.02722 0.00142 0.03150 0.06330 76 2S -0.00070 0.01171 0.00090 0.02019 0.04080 77 13 H 1S -0.00167 0.02722 0.00142 0.03151 0.06329 78 2S -0.00070 0.01171 0.00090 0.02020 0.04080 79 14 H 1S -0.00169 0.02755 0.04891 0.04782 0.00000 80 2S -0.00074 0.01208 0.03177 0.03073 0.00000 51 52 53 54 55 51 3S 0.27790 52 3PX 0.00000 0.08757 53 3PY 0.00000 0.00000 0.08630 54 3PZ 0.00000 0.00000 0.00000 0.08859 55 4XX -0.00179 0.00000 0.00000 0.00000 0.00116 56 4YY -0.00014 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00076 0.00000 0.00000 0.00000 -0.00024 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 -0.00004 -0.00012 0.00001 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00004 0.00000 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00004 0.00000 0.00001 0.00000 67 8 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 68 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 69 9 H 1S -0.00034 -0.00020 0.00003 -0.00022 0.00000 70 2S -0.00170 -0.00049 0.00069 -0.00040 -0.00006 71 10 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 72 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 73 11 H 1S -0.00258 -0.00201 -0.00171 -0.00046 -0.00001 74 2S -0.00830 -0.00587 -0.00557 -0.00244 -0.00029 75 12 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 76 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 77 13 H 1S 0.03499 0.00094 0.02075 0.04172 -0.00093 78 2S 0.01361 0.00088 0.02091 0.04157 -0.00222 79 14 H 1S 0.03225 0.03301 0.03035 0.00000 0.00148 80 2S 0.00868 0.03355 0.03021 0.00000 0.00223 56 57 58 59 60 56 4YY 0.00040 57 4ZZ 0.00009 0.00112 58 4XY 0.00000 0.00000 0.00129 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 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 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00002 0.00002 -0.00001 -0.00001 0.00001 71 10 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 72 2S 0.00023 0.00020 0.00011 0.00016 0.00016 73 11 H 1S 0.00001 0.00000 0.00004 0.00003 0.00003 74 2S 0.00023 0.00020 0.00011 0.00016 0.00016 75 12 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 76 2S 0.00036 0.00270 0.00003 0.00006 0.00080 77 13 H 1S 0.00019 0.00263 0.00010 0.00025 0.00354 78 2S 0.00036 0.00270 0.00003 0.00006 0.00080 79 14 H 1S 0.00085 -0.00083 0.00423 0.00000 0.00000 80 2S 0.00091 -0.00239 0.00090 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21204 62 2S 0.11020 0.14654 63 6 H 1S -0.00042 -0.00645 0.21179 64 2S -0.00651 -0.01809 0.11011 0.14806 65 7 H 1S -0.00042 -0.00645 -0.00043 -0.00666 0.21179 66 2S -0.00651 -0.01809 -0.00666 -0.01918 0.11011 67 8 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 68 2S -0.00046 -0.00187 -0.00058 -0.00334 0.00037 69 9 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 70 2S -0.00046 -0.00187 0.00037 0.00450 -0.00058 71 10 H 1S 0.00000 0.00001 0.00000 0.00040 0.00000 72 2S 0.00000 -0.00004 0.00038 0.00421 -0.00002 73 11 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 74 2S 0.00000 -0.00004 -0.00002 -0.00038 0.00038 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00001 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14806 67 8 H 1S 0.00042 0.21487 68 2S 0.00450 0.11661 0.16617 69 9 H 1S -0.00060 -0.00049 -0.00787 0.21487 70 2S -0.00334 -0.00787 -0.02429 0.11661 0.16617 71 10 H 1S -0.00002 -0.00001 -0.00070 0.00000 0.00044 72 2S -0.00038 -0.00070 -0.00420 0.00044 0.00519 73 11 H 1S 0.00040 0.00000 0.00044 -0.00001 -0.00070 74 2S 0.00421 0.00044 0.00519 -0.00070 -0.00420 75 12 H 1S 0.00000 0.00000 0.00038 0.00000 -0.00002 76 2S 0.00001 0.00040 0.00421 -0.00002 -0.00038 77 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00038 78 2S 0.00000 -0.00002 -0.00038 0.00040 0.00421 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00001 -0.00004 0.00001 -0.00004 71 72 73 74 75 71 10 H 1S 0.21487 72 2S 0.11661 0.16617 73 11 H 1S -0.00049 -0.00787 0.21487 74 2S -0.00787 -0.02429 0.11661 0.16617 75 12 H 1S -0.00001 -0.00058 0.00000 0.00037 0.21179 76 2S -0.00060 -0.00334 0.00042 0.00450 0.11011 77 13 H 1S 0.00000 0.00037 -0.00001 -0.00058 -0.00043 78 2S 0.00042 0.00450 -0.00060 -0.00334 -0.00666 79 14 H 1S -0.00001 -0.00046 -0.00001 -0.00046 -0.00042 80 2S -0.00043 -0.00187 -0.00043 -0.00187 -0.00645 76 77 78 79 80 76 2S 0.14806 77 13 H 1S -0.00666 0.21179 78 2S -0.01918 0.11011 0.14806 79 14 H 1S -0.00651 -0.00042 -0.00651 0.21204 80 2S -0.01809 -0.00645 -0.01809 0.11020 0.14654 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67725 3 2PX 0.69819 4 2PY 0.70863 5 2PZ 0.71296 6 3S 0.63464 7 3PX 0.29856 8 3PY 0.33784 9 3PZ 0.35380 10 4XX -0.00079 11 4YY -0.00023 12 4ZZ 0.00482 13 4XY 0.00993 14 4XZ 0.00272 15 4YZ 0.01108 16 2 C 1S 1.99207 17 2S 0.68053 18 2PX 0.68788 19 2PY 0.69596 20 2PZ 0.71435 21 3S 0.59169 22 3PX 0.23733 23 3PY 0.28656 24 3PZ 0.32830 25 4XX -0.00343 26 4YY -0.00293 27 4ZZ 0.00494 28 4XY 0.00884 29 4XZ 0.00351 30 4YZ 0.01426 31 3 C 1S 1.99207 32 2S 0.68053 33 2PX 0.68788 34 2PY 0.69596 35 2PZ 0.71435 36 3S 0.59169 37 3PX 0.23733 38 3PY 0.28655 39 3PZ 0.32830 40 4XX -0.00343 41 4YY -0.00293 42 4ZZ 0.00494 43 4XY 0.00884 44 4XZ 0.00351 45 4YZ 0.01426 46 4 C 1S 1.99188 47 2S 0.67725 48 2PX 0.69819 49 2PY 0.70863 50 2PZ 0.71296 51 3S 0.63464 52 3PX 0.29856 53 3PY 0.33784 54 3PZ 0.35380 55 4XX -0.00079 56 4YY -0.00023 57 4ZZ 0.00482 58 4XY 0.00993 59 4XZ 0.00272 60 4YZ 0.01108 61 5 H 1S 0.52710 62 2S 0.33179 63 6 H 1S 0.52690 64 2S 0.33226 65 7 H 1S 0.52690 66 2S 0.33226 67 8 H 1S 0.53120 68 2S 0.33963 69 9 H 1S 0.53120 70 2S 0.33963 71 10 H 1S 0.53120 72 2S 0.33963 73 11 H 1S 0.53120 74 2S 0.33963 75 12 H 1S 0.52690 76 2S 0.33226 77 13 H 1S 0.52690 78 2S 0.33226 79 14 H 1S 0.52710 80 2S 0.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061201 0.375232 -0.043159 0.004037 0.371842 0.377543 2 C 0.375232 4.942381 0.396413 -0.043161 -0.027475 -0.034837 3 C -0.043159 0.396413 4.942381 0.375233 0.004237 -0.004587 4 C 0.004037 -0.043161 0.375233 5.061201 -0.000154 0.000034 5 H 0.371842 -0.027475 0.004237 -0.000154 0.578997 -0.031472 6 H 0.377543 -0.034837 -0.004587 0.000034 -0.031472 0.580057 7 H 0.377543 -0.034839 -0.004588 0.000034 -0.031472 -0.032926 8 H -0.038462 0.376813 -0.041275 -0.002979 -0.002765 -0.004522 9 H -0.038463 0.376813 -0.041273 -0.002979 -0.002766 0.005291 10 H -0.002978 -0.041274 0.376813 -0.038462 -0.000040 0.004982 11 H -0.002979 -0.041273 0.376813 -0.038462 -0.000040 -0.000411 12 H 0.000034 -0.004588 -0.034838 0.377544 0.000001 0.000001 13 H 0.000034 -0.004588 -0.034839 0.377543 0.000001 0.000007 14 H -0.000154 0.004237 -0.027474 0.371841 0.000002 0.000001 7 8 9 10 11 12 1 C 0.377543 -0.038462 -0.038463 -0.002978 -0.002979 0.000034 2 C -0.034839 0.376813 0.376813 -0.041274 -0.041273 -0.004588 3 C -0.004588 -0.041275 -0.041273 0.376813 0.376813 -0.034838 4 C 0.000034 -0.002979 -0.002979 -0.038462 -0.038462 0.377544 5 H -0.031472 -0.002765 -0.002766 -0.000040 -0.000040 0.000001 6 H -0.032926 -0.004522 0.005291 0.004982 -0.000411 0.000001 7 H 0.580059 0.005291 -0.004521 -0.000411 0.004982 0.000007 8 H 0.005291 0.614267 -0.040525 -0.005613 0.006064 0.004982 9 H -0.004521 -0.040525 0.614266 0.006064 -0.005613 -0.000411 10 H -0.000411 -0.005613 0.006064 0.614266 -0.040525 -0.004522 11 H 0.004982 0.006064 -0.005613 -0.040525 0.614266 0.005291 12 H 0.000007 0.004982 -0.000411 -0.004522 0.005291 0.580058 13 H 0.000001 -0.000411 0.004982 0.005291 -0.004521 -0.032926 14 H 0.000001 -0.000040 -0.000040 -0.002765 -0.002766 -0.031472 13 14 1 C 0.000034 -0.000154 2 C -0.004588 0.004237 3 C -0.034839 -0.027474 4 C 0.377543 0.371841 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000411 -0.000040 9 H 0.004982 -0.000040 10 H 0.005291 -0.002765 11 H -0.004521 -0.002766 12 H -0.032926 -0.031472 13 H 0.580059 -0.031472 14 H -0.031472 0.578996 Mulliken atomic charges: 1 1 C -0.441272 2 C -0.239856 3 C -0.239857 4 C -0.441272 5 H 0.141104 6 H 0.140839 7 H 0.140838 8 H 0.129174 9 H 0.129174 10 H 0.129174 11 H 0.129174 12 H 0.140839 13 H 0.140838 14 H 0.141104 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018491 2 C 0.018491 3 C 0.018491 4 C -0.018491 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092967 2 C 0.133481 3 C 0.133479 4 C 0.092966 5 H -0.041375 6 H -0.032213 7 H -0.032212 8 H -0.060324 9 H -0.060324 10 H -0.060323 11 H -0.060324 12 H -0.032212 13 H -0.032212 14 H -0.041375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012833 2 C 0.012834 3 C 0.012832 4 C -0.012833 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1757 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= -28.7783 YY= -28.2353 ZZ= -27.7489 XY= -0.2477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5241 YY= 0.0189 ZZ= 0.5052 XY= -0.2477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7191 YYYY= -87.8789 ZZZZ= -56.3234 XXXY= -6.1633 XXXZ= 0.0020 YYYX= -0.8852 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1951 XXZZ= -83.8435 YYZZ= -22.0854 XXYZ= 0.0002 YYXZ= 0.0006 ZZXY= 1.7149 N-N= 1.301453700381D+02 E-N=-6.256519126930D+02 KE= 1.568004205599D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17597 15.88246 2 (A)--O -10.17576 15.88788 3 (A)--O -10.17003 15.88320 4 (A)--O -10.17003 15.88224 5 (A)--O -0.78719 1.31411 6 (A)--O -0.71815 1.34579 7 (A)--O -0.62574 1.36503 8 (A)--O -0.57150 1.21931 9 (A)--O -0.46276 0.85095 10 (A)--O -0.42077 0.98878 11 (A)--O -0.41337 1.07707 12 (A)--O -0.40631 0.95899 13 (A)--O -0.36433 1.09690 14 (A)--O -0.34688 1.06160 15 (A)--O -0.32875 1.26697 16 (A)--O -0.31912 1.04276 17 (A)--O -0.31755 1.27618 18 (A)--V 0.09491 0.87519 19 (A)--V 0.12076 1.00911 20 (A)--V 0.13575 0.86154 21 (A)--V 0.14571 0.90720 22 (A)--V 0.17077 0.91556 23 (A)--V 0.18377 1.16359 24 (A)--V 0.18477 1.12219 25 (A)--V 0.18747 0.93405 26 (A)--V 0.19847 0.95523 27 (A)--V 0.19889 0.89496 28 (A)--V 0.24711 1.61539 29 (A)--V 0.25720 1.22933 30 (A)--V 0.26292 1.40600 31 (A)--V 0.49726 1.73796 32 (A)--V 0.50475 1.63978 33 (A)--V 0.55519 1.59002 34 (A)--V 0.55638 1.72938 35 (A)--V 0.55693 1.61266 36 (A)--V 0.62251 2.06506 37 (A)--V 0.65416 2.77121 38 (A)--V 0.65419 1.91253 39 (A)--V 0.69752 2.63053 40 (A)--V 0.76382 2.39104 41 (A)--V 0.79334 2.66181 42 (A)--V 0.85937 2.56983 43 (A)--V 0.86079 2.58596 44 (A)--V 0.89376 2.44609 45 (A)--V 0.90567 2.58255 46 (A)--V 0.91396 2.56090 47 (A)--V 0.92343 2.46705 48 (A)--V 0.92616 2.26910 49 (A)--V 0.95353 2.76362 50 (A)--V 0.96632 2.64298 51 (A)--V 0.98924 2.71034 52 (A)--V 1.01801 1.94753 53 (A)--V 1.02430 2.13382 54 (A)--V 1.36278 2.33582 55 (A)--V 1.43476 2.57439 56 (A)--V 1.44618 2.35938 57 (A)--V 1.46704 2.62883 58 (A)--V 1.62440 2.82457 59 (A)--V 1.66963 2.63852 60 (A)--V 1.84360 2.97449 61 (A)--V 1.88124 3.14565 62 (A)--V 1.90320 3.30379 63 (A)--V 1.96102 3.14598 64 (A)--V 1.96205 3.30978 65 (A)--V 2.01301 3.35690 66 (A)--V 2.06554 3.29902 67 (A)--V 2.15892 3.51938 68 (A)--V 2.25834 3.58285 69 (A)--V 2.25914 3.62319 70 (A)--V 2.29557 3.64868 71 (A)--V 2.38767 3.73133 72 (A)--V 2.40118 3.74294 73 (A)--V 2.40229 3.78005 74 (A)--V 2.54842 4.17472 75 (A)--V 2.67664 4.21473 76 (A)--V 2.74437 4.32697 77 (A)--V 4.12734 10.17273 78 (A)--V 4.23908 10.27664 79 (A)--V 4.36144 10.29553 80 (A)--V 4.50931 10.36259 Total kinetic energy from orbitals= 1.568004205599D+02 Exact polarizability: 49.732 -0.210 41.727 0.000 0.000 40.819 Approx polarizability: 55.921 -0.457 56.520 0.000 0.000 57.478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290151 0.000138599 -0.000000563 2 6 -0.000282314 -0.000057096 0.000000523 3 6 0.000283060 0.000057333 0.000000349 4 6 -0.000290915 -0.000138411 -0.000000154 5 1 -0.000055944 -0.000013388 0.000000379 6 1 -0.000018367 -0.000001170 -0.000052635 7 1 -0.000018204 -0.000001720 0.000052699 8 1 0.000043497 -0.000025347 0.000069999 9 1 0.000043112 -0.000024971 -0.000070398 10 1 -0.000043458 0.000024986 0.000070191 11 1 -0.000043451 0.000024878 -0.000070397 12 1 0.000018121 0.000001097 -0.000052775 13 1 0.000018030 0.000001344 0.000052680 14 1 0.000056683 0.000013864 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290915 RMS 0.000100295 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458130577 A.U. after 8 cycles Convg = 0.6837D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17745 -10.17546 -10.17431 -10.16462 -0.78735 Alpha occ. eigenvalues -- -0.71815 -0.62576 -0.57139 -0.46297 -0.42179 Alpha occ. eigenvalues -- -0.41275 -0.40635 -0.36434 -0.34696 -0.32854 Alpha occ. eigenvalues -- -0.31882 -0.31735 Alpha virt. eigenvalues -- 0.09420 0.12098 0.13545 0.14506 0.16991 Alpha virt. eigenvalues -- 0.18258 0.18612 0.18764 0.19781 0.20119 Alpha virt. eigenvalues -- 0.24676 0.25732 0.26335 0.49710 0.50474 Alpha virt. eigenvalues -- 0.55205 0.55635 0.55992 0.62240 0.65427 Alpha virt. eigenvalues -- 0.65438 0.69754 0.76380 0.79333 0.85901 Alpha virt. eigenvalues -- 0.86054 0.89369 0.90493 0.91328 0.92433 Alpha virt. eigenvalues -- 0.92723 0.95333 0.96568 0.99002 1.01824 Alpha virt. eigenvalues -- 1.02436 1.36270 1.43475 1.44623 1.46699 Alpha virt. eigenvalues -- 1.62440 1.66966 1.84354 1.88120 1.90315 Alpha virt. eigenvalues -- 1.96100 1.96199 2.01313 2.06558 2.15885 Alpha virt. eigenvalues -- 2.25679 2.26056 2.29553 2.38762 2.40136 Alpha virt. eigenvalues -- 2.40238 2.54839 2.67663 2.74443 4.12720 Alpha virt. eigenvalues -- 4.23913 4.36147 4.50935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066783 0.373666 -0.043043 0.004037 0.369756 0.376864 2 C 0.373666 4.944487 0.396273 -0.043278 -0.027633 -0.034581 3 C -0.043043 0.396273 4.940981 0.376414 0.004257 -0.004398 4 C 0.004037 -0.043278 0.376414 5.056259 -0.000154 0.000031 5 H 0.369756 -0.027633 0.004257 -0.000154 0.590794 -0.032338 6 H 0.376864 -0.034581 -0.004398 0.000031 -0.032338 0.583610 7 H 0.376864 -0.034583 -0.004399 0.000031 -0.032338 -0.033232 8 H -0.038913 0.376810 -0.040737 -0.002778 -0.002761 -0.004528 9 H -0.038913 0.376810 -0.040736 -0.002778 -0.002763 0.005322 10 H -0.003176 -0.041814 0.376785 -0.038011 -0.000038 0.005011 11 H -0.003176 -0.041812 0.376785 -0.038011 -0.000038 -0.000408 12 H 0.000038 -0.004771 -0.035092 0.378192 0.000001 0.000001 13 H 0.000038 -0.004771 -0.035093 0.378192 0.000001 0.000007 14 H -0.000154 0.004217 -0.027300 0.373721 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376864 -0.038913 -0.038913 -0.003176 -0.003176 0.000038 2 C -0.034583 0.376810 0.376810 -0.041814 -0.041812 -0.004771 3 C -0.004399 -0.040737 -0.040736 0.376785 0.376785 -0.035092 4 C 0.000031 -0.002778 -0.002778 -0.038011 -0.038011 0.378192 5 H -0.032338 -0.002761 -0.002763 -0.000038 -0.000038 0.000001 6 H -0.033232 -0.004528 0.005322 0.005011 -0.000408 0.000001 7 H 0.583610 0.005322 -0.004527 -0.000408 0.005011 0.000007 8 H 0.005322 0.613356 -0.040363 -0.005615 0.006066 0.004958 9 H -0.004527 -0.040363 0.613355 0.006066 -0.005616 -0.000415 10 H -0.000408 -0.005615 0.006066 0.615202 -0.040701 -0.004519 11 H 0.005011 0.006066 -0.005616 -0.040701 0.615201 0.005262 12 H 0.000007 0.004958 -0.000415 -0.004519 0.005262 0.576536 13 H 0.000001 -0.000415 0.004958 0.005262 -0.004518 -0.032627 14 H 0.000001 -0.000041 -0.000041 -0.002767 -0.002768 -0.030619 13 14 1 C 0.000038 -0.000154 2 C -0.004771 0.004217 3 C -0.035093 -0.027300 4 C 0.378192 0.373721 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000415 -0.000041 9 H 0.004958 -0.000041 10 H 0.005262 -0.002767 11 H -0.004518 -0.002768 12 H -0.032627 -0.030619 13 H 0.576537 -0.030619 14 H -0.030619 0.567467 Mulliken atomic charges: 1 1 C -0.440672 2 C -0.239020 3 C -0.240697 4 C -0.441867 5 H 0.133252 6 H 0.138640 7 H 0.138640 8 H 0.129640 9 H 0.129640 10 H 0.128724 11 H 0.128724 12 H 0.143047 13 H 0.143047 14 H 0.148902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030140 2 C 0.020260 3 C 0.016751 4 C -0.006871 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.096046 2 C 0.132497 3 C 0.134389 4 C 0.089871 5 H -0.049349 6 H -0.034654 7 H -0.034653 8 H -0.059610 9 H -0.059611 10 H -0.060996 11 H -0.060996 12 H -0.029746 13 H -0.029746 14 H -0.033442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022610 2 C 0.013275 3 C 0.012397 4 C -0.003062 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2389 Y= 0.0010 Z= 0.0000 Tot= 0.2389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7798 YY= -28.2356 ZZ= -27.7491 XY= -0.2473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5250 YY= 0.0192 ZZ= 0.5058 XY= -0.2473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1755 YYY= 0.0017 ZZZ= 0.0001 XYY= -0.2642 XXY= 0.1206 XXZ= 0.0000 XZZ= -0.1684 YZZ= -0.0372 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7463 YYYY= -87.8802 ZZZZ= -56.3240 XXXY= -6.1577 XXXZ= 0.0020 YYYX= -0.8843 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1985 XXZZ= -83.8448 YYZZ= -22.0857 XXYZ= 0.0001 YYXZ= 0.0006 ZZXY= 1.7150 N-N= 1.301453700381D+02 E-N=-6.256518137033D+02 KE= 1.568004333382D+02 Exact polarizability: 49.737 -0.211 41.726 0.000 0.000 40.817 Approx polarizability: 55.935 -0.457 56.523 0.000 0.000 57.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229357 0.000072260 -0.000000569 2 6 -0.000472663 -0.000016411 0.000000514 3 6 0.000095644 0.000108270 0.000000357 4 6 -0.000351359 -0.000218130 -0.000000156 5 1 0.000215672 -0.000233717 0.000000353 6 1 -0.000060646 0.000101393 0.000017353 7 1 -0.000060496 0.000100841 -0.000017259 8 1 0.000082147 -0.000006201 0.000028383 9 1 0.000081769 -0.000005826 -0.000028780 10 1 -0.000003418 0.000043262 0.000116038 11 1 -0.000003408 0.000043145 -0.000116241 12 1 -0.000027250 0.000103057 -0.000118074 13 1 -0.000027344 0.000103309 0.000117976 14 1 0.000301994 -0.000195251 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472663 RMS 0.000140473 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458130578 A.U. after 8 cycles Convg = 0.6837D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17745 -10.17546 -10.17431 -10.16462 -0.78735 Alpha occ. eigenvalues -- -0.71815 -0.62577 -0.57139 -0.46297 -0.42180 Alpha occ. eigenvalues -- -0.41275 -0.40635 -0.36435 -0.34696 -0.32854 Alpha occ. eigenvalues -- -0.31882 -0.31735 Alpha virt. eigenvalues -- 0.09420 0.12098 0.13545 0.14506 0.16991 Alpha virt. eigenvalues -- 0.18258 0.18612 0.18764 0.19781 0.20119 Alpha virt. eigenvalues -- 0.24676 0.25732 0.26335 0.49710 0.50474 Alpha virt. eigenvalues -- 0.55205 0.55635 0.55992 0.62240 0.65427 Alpha virt. eigenvalues -- 0.65438 0.69754 0.76380 0.79333 0.85901 Alpha virt. eigenvalues -- 0.86054 0.89369 0.90493 0.91328 0.92433 Alpha virt. eigenvalues -- 0.92723 0.95333 0.96568 0.99002 1.01824 Alpha virt. eigenvalues -- 1.02436 1.36270 1.43475 1.44623 1.46699 Alpha virt. eigenvalues -- 1.62440 1.66966 1.84354 1.88120 1.90315 Alpha virt. eigenvalues -- 1.96100 1.96199 2.01313 2.06558 2.15885 Alpha virt. eigenvalues -- 2.25679 2.26056 2.29553 2.38762 2.40136 Alpha virt. eigenvalues -- 2.40238 2.54839 2.67663 2.74443 4.12720 Alpha virt. eigenvalues -- 4.23913 4.36147 4.50935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056259 0.376414 -0.043277 0.004037 0.373721 0.378192 2 C 0.376414 4.940981 0.396273 -0.043044 -0.027300 -0.035091 3 C -0.043277 0.396273 4.944487 0.373666 0.004217 -0.004771 4 C 0.004037 -0.043044 0.373666 5.066783 -0.000154 0.000038 5 H 0.373721 -0.027300 0.004217 -0.000154 0.567467 -0.030619 6 H 0.378192 -0.035091 -0.004771 0.000038 -0.030619 0.576535 7 H 0.378192 -0.035093 -0.004772 0.000038 -0.030619 -0.032628 8 H -0.038011 0.376785 -0.041814 -0.003176 -0.002767 -0.004519 9 H -0.038012 0.376785 -0.041813 -0.003176 -0.002768 0.005262 10 H -0.002777 -0.040737 0.376810 -0.038912 -0.000041 0.004958 11 H -0.002778 -0.040735 0.376810 -0.038912 -0.000041 -0.000414 12 H 0.000031 -0.004399 -0.034582 0.376864 0.000001 0.000001 13 H 0.000031 -0.004399 -0.034583 0.376864 0.000001 0.000007 14 H -0.000154 0.004257 -0.027632 0.369756 0.000002 0.000001 7 8 9 10 11 12 1 C 0.378192 -0.038011 -0.038012 -0.002777 -0.002778 0.000031 2 C -0.035093 0.376785 0.376785 -0.040737 -0.040735 -0.004399 3 C -0.004772 -0.041814 -0.041813 0.376810 0.376810 -0.034582 4 C 0.000038 -0.003176 -0.003176 -0.038912 -0.038912 0.376864 5 H -0.030619 -0.002767 -0.002768 -0.000041 -0.000041 0.000001 6 H -0.032628 -0.004519 0.005262 0.004958 -0.000414 0.000001 7 H 0.576537 0.005262 -0.004518 -0.000415 0.004958 0.000007 8 H 0.005262 0.615202 -0.040701 -0.005615 0.006066 0.005011 9 H -0.004518 -0.040701 0.615201 0.006066 -0.005616 -0.000408 10 H -0.000415 -0.005615 0.006066 0.613355 -0.040363 -0.004528 11 H 0.004958 0.006066 -0.005616 -0.040363 0.613354 0.005322 12 H 0.000007 0.005011 -0.000408 -0.004528 0.005322 0.583610 13 H 0.000001 -0.000408 0.005011 0.005322 -0.004527 -0.033232 14 H 0.000001 -0.000038 -0.000038 -0.002762 -0.002762 -0.032338 13 14 1 C 0.000031 -0.000154 2 C -0.004399 0.004257 3 C -0.034583 -0.027632 4 C 0.376864 0.369756 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000408 -0.000038 9 H 0.005011 -0.000038 10 H 0.005322 -0.002762 11 H -0.004527 -0.002762 12 H -0.033232 -0.032338 13 H 0.583610 -0.032338 14 H -0.032338 0.590794 Mulliken atomic charges: 1 1 C -0.441867 2 C -0.240697 3 C -0.239020 4 C -0.440671 5 H 0.148902 6 H 0.143048 7 H 0.143047 8 H 0.128724 9 H 0.128724 10 H 0.129640 11 H 0.129640 12 H 0.138641 13 H 0.138640 14 H 0.133251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006871 2 C 0.016751 3 C 0.020260 4 C -0.030140 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089872 2 C 0.134391 3 C 0.132495 4 C 0.096045 5 H -0.033442 6 H -0.029746 7 H -0.029746 8 H -0.060996 9 H -0.060996 10 H -0.059610 11 H -0.059611 12 H -0.034653 13 H -0.034653 14 H -0.049349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003062 2 C 0.012399 3 C 0.013274 4 C -0.022610 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2389 Y= -0.0010 Z= 0.0000 Tot= 0.2389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7798 YY= -28.2356 ZZ= -27.7491 XY= -0.2473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5250 YY= 0.0192 ZZ= 0.5058 XY= -0.2473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1753 YYY= -0.0017 ZZZ= 0.0002 XYY= 0.2643 XXY= -0.1206 XXZ= -0.0001 XZZ= 0.1684 YZZ= 0.0373 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7464 YYYY= -87.8802 ZZZZ= -56.3240 XXXY= -6.1577 XXXZ= 0.0019 YYYX= -0.8843 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1985 XXZZ= -83.8448 YYZZ= -22.0857 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 1.7150 N-N= 1.301453700381D+02 E-N=-6.256518137419D+02 KE= 1.568004333318D+02 Exact polarizability: 49.737 -0.211 41.726 0.000 0.000 40.817 Approx polarizability: 55.935 -0.457 56.523 0.000 0.000 57.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350588 0.000218323 -0.000000556 2 6 -0.000094886 -0.000108036 0.000000532 3 6 0.000473397 0.000016651 0.000000340 4 6 -0.000230114 -0.000072077 -0.000000152 5 1 -0.000301244 0.000195730 0.000000405 6 1 0.000026995 -0.000103137 -0.000117953 7 1 0.000027171 -0.000103684 0.000117987 8 1 0.000003456 -0.000043619 0.000115847 9 1 0.000003065 -0.000043240 -0.000116248 10 1 -0.000082108 0.000005836 0.000028575 11 1 -0.000082103 0.000005737 -0.000028785 12 1 0.000060409 -0.000101458 0.000017194 13 1 0.000060322 -0.000101216 -0.000017286 14 1 -0.000214947 0.000234190 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473397 RMS 0.000140486 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458116288 A.U. after 8 cycles Convg = 0.3484D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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. 2 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= 2.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17704 -10.17471 -10.17035 -10.16973 -0.78721 Alpha occ. eigenvalues -- -0.71816 -0.62575 -0.57150 -0.46279 -0.42079 Alpha occ. eigenvalues -- -0.41337 -0.40633 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31911 -0.31755 Alpha virt. eigenvalues -- 0.09477 0.12068 0.13563 0.14583 0.17082 Alpha virt. eigenvalues -- 0.18212 0.18640 0.18727 0.19723 0.20044 Alpha virt. eigenvalues -- 0.24712 0.25721 0.26292 0.49723 0.50477 Alpha virt. eigenvalues -- 0.55510 0.55636 0.55700 0.62250 0.65416 Alpha virt. eigenvalues -- 0.65418 0.69753 0.76381 0.79331 0.85936 Alpha virt. eigenvalues -- 0.86081 0.89371 0.90567 0.91360 0.92377 Alpha virt. eigenvalues -- 0.92611 0.95350 0.96629 0.98937 1.01803 Alpha virt. eigenvalues -- 1.02431 1.36277 1.43476 1.44618 1.46703 Alpha virt. eigenvalues -- 1.62439 1.66963 1.84359 1.88123 1.90319 Alpha virt. eigenvalues -- 1.96101 1.96204 2.01300 2.06553 2.15891 Alpha virt. eigenvalues -- 2.25793 2.25953 2.29556 2.38764 2.40119 Alpha virt. eigenvalues -- 2.40228 2.54841 2.67664 2.74437 4.12733 Alpha virt. eigenvalues -- 4.23907 4.36143 4.50931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062817 0.374602 -0.043108 0.004038 0.373587 0.376061 2 C 0.374602 4.939851 0.396338 -0.043205 -0.026930 -0.035012 3 C -0.043108 0.396338 4.945269 0.375812 0.004195 -0.004705 4 C 0.004038 -0.043205 0.375812 5.059828 -0.000150 0.000032 5 H 0.373587 -0.026930 0.004195 -0.000150 0.569957 -0.031325 6 H 0.376061 -0.035012 -0.004705 0.000032 -0.031325 0.587853 7 H 0.376060 -0.035014 -0.004706 0.000032 -0.031326 -0.033975 8 H -0.038213 0.378540 -0.041170 -0.002911 -0.002723 -0.004522 9 H -0.038213 0.378540 -0.041168 -0.002911 -0.002724 0.005283 10 H -0.003050 -0.041375 0.374986 -0.038710 -0.000043 0.005125 11 H -0.003050 -0.041373 0.374986 -0.038710 -0.000043 -0.000416 12 H 0.000037 -0.004474 -0.034661 0.378957 0.000001 0.000001 13 H 0.000037 -0.004474 -0.034661 0.378957 0.000001 0.000007 14 H -0.000159 0.004281 -0.028024 0.369996 0.000002 0.000001 7 8 9 10 11 12 1 C 0.376060 -0.038213 -0.038213 -0.003050 -0.003050 0.000037 2 C -0.035014 0.378540 0.378540 -0.041375 -0.041373 -0.004474 3 C -0.004706 -0.041170 -0.041168 0.374986 0.374986 -0.034661 4 C 0.000032 -0.002911 -0.002911 -0.038710 -0.038710 0.378957 5 H -0.031326 -0.002723 -0.002724 -0.000043 -0.000043 0.000001 6 H -0.033975 -0.004522 0.005283 0.005125 -0.000416 0.000001 7 H 0.587856 0.005284 -0.004520 -0.000416 0.005126 0.000007 8 H 0.005284 0.605169 -0.039289 -0.005612 0.006064 0.004843 9 H -0.004520 -0.039289 0.605168 0.006064 -0.005613 -0.000406 10 H -0.000416 -0.005612 0.006064 0.623500 -0.041781 -0.004523 11 H 0.005126 0.006064 -0.005613 -0.041781 0.623499 0.005297 12 H 0.000007 0.004843 -0.000406 -0.004523 0.005297 0.572350 13 H 0.000001 -0.000406 0.004843 0.005297 -0.004522 -0.031891 14 H 0.000001 -0.000037 -0.000037 -0.002807 -0.002808 -0.031615 13 14 1 C 0.000037 -0.000159 2 C -0.004474 0.004281 3 C -0.034661 -0.028024 4 C 0.378957 0.369996 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000406 -0.000037 9 H 0.004843 -0.000037 10 H 0.005297 -0.002807 11 H -0.004522 -0.002808 12 H -0.031891 -0.031615 13 H 0.572350 -0.031615 14 H -0.031615 0.588154 Mulliken atomic charges: 1 1 C -0.441444 2 C -0.240296 3 C -0.239383 4 C -0.441055 5 H 0.147522 6 H 0.135592 7 H 0.135590 8 H 0.134985 9 H 0.134984 10 H 0.123343 11 H 0.123343 12 H 0.146076 13 H 0.146077 14 H 0.134667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022741 2 C 0.029673 3 C 0.007303 4 C -0.014235 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094406 2 C 0.128736 3 C 0.138203 4 C 0.091503 5 H -0.036320 6 H -0.036616 7 H -0.036616 8 H -0.054960 9 H -0.054961 10 H -0.065683 11 H -0.065684 12 H -0.027807 13 H -0.027806 14 H -0.046396 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015146 2 C 0.018815 3 C 0.006835 4 C -0.010505 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.2004 Z= 0.0000 Tot= 0.2004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7787 YY= -28.2360 ZZ= -27.7495 XY= -0.2476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5239 YY= 0.0187 ZZ= 0.5053 XY= -0.2476 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1651 YYY= -0.4950 ZZZ= 0.0001 XYY= 0.0157 XXY= -0.6545 XXZ= -0.0001 XZZ= -0.0878 YZZ= -0.2356 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7271 YYYY= -87.8826 ZZZZ= -56.3257 XXXY= -6.1618 XXXZ= 0.0019 YYYX= -0.8849 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0001 XXYY= -87.1975 XXZZ= -83.8450 YYZZ= -22.0870 XXYZ= 0.0002 YYXZ= 0.0006 ZZXY= 1.7147 N-N= 1.301453700381D+02 E-N=-6.256517552774D+02 KE= 1.568004027842D+02 Exact polarizability: 49.729 -0.210 41.725 0.000 0.000 40.817 Approx polarizability: 55.923 -0.457 56.523 0.000 0.000 57.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327563 -0.000076830 -0.000000559 2 6 -0.000306862 -0.000286520 0.000000518 3 6 0.000255160 -0.000183910 0.000000353 4 6 -0.000247153 -0.000351760 -0.000000156 5 1 -0.000222474 0.000076331 0.000000402 6 1 0.000012701 0.000058923 0.000152862 7 1 0.000012849 0.000058439 -0.000152820 8 1 0.000089770 0.000089386 -0.000157662 9 1 0.000089380 0.000089744 0.000157261 10 1 0.000003995 0.000154709 0.000304155 11 1 0.000003993 0.000154603 -0.000304364 12 1 0.000047485 0.000049763 -0.000254261 13 1 0.000047396 0.000050032 0.000254172 14 1 -0.000113802 0.000117089 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351760 RMS 0.000166373 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458116283 A.U. after 8 cycles Convg = 0.3484D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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. 2 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= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17704 -10.17471 -10.17035 -10.16973 -0.78721 Alpha occ. eigenvalues -- -0.71816 -0.62575 -0.57150 -0.46279 -0.42079 Alpha occ. eigenvalues -- -0.41337 -0.40633 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31911 -0.31755 Alpha virt. eigenvalues -- 0.09477 0.12068 0.13563 0.14583 0.17082 Alpha virt. eigenvalues -- 0.18213 0.18639 0.18727 0.19723 0.20044 Alpha virt. eigenvalues -- 0.24712 0.25721 0.26292 0.49723 0.50477 Alpha virt. eigenvalues -- 0.55510 0.55636 0.55700 0.62250 0.65416 Alpha virt. eigenvalues -- 0.65418 0.69753 0.76381 0.79331 0.85936 Alpha virt. eigenvalues -- 0.86081 0.89371 0.90567 0.91361 0.92377 Alpha virt. eigenvalues -- 0.92611 0.95350 0.96629 0.98937 1.01803 Alpha virt. eigenvalues -- 1.02431 1.36277 1.43476 1.44618 1.46703 Alpha virt. eigenvalues -- 1.62439 1.66963 1.84359 1.88123 1.90319 Alpha virt. eigenvalues -- 1.96101 1.96204 2.01300 2.06553 2.15891 Alpha virt. eigenvalues -- 2.25793 2.25953 2.29556 2.38764 2.40119 Alpha virt. eigenvalues -- 2.40228 2.54841 2.67664 2.74437 4.12733 Alpha virt. eigenvalues -- 4.23907 4.36143 4.50931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059828 0.375812 -0.043203 0.004038 0.369996 0.378957 2 C 0.375812 4.945269 0.396338 -0.043109 -0.028025 -0.034660 3 C -0.043203 0.396338 4.939851 0.374602 0.004281 -0.004473 4 C 0.004038 -0.043109 0.374602 5.062817 -0.000159 0.000037 5 H 0.369996 -0.028025 0.004281 -0.000159 0.588155 -0.031615 6 H 0.378957 -0.034660 -0.004473 0.000037 -0.031615 0.572350 7 H 0.378957 -0.034661 -0.004474 0.000037 -0.031615 -0.031891 8 H -0.038710 0.374986 -0.041375 -0.003050 -0.002807 -0.004523 9 H -0.038711 0.374986 -0.041373 -0.003050 -0.002808 0.005297 10 H -0.002910 -0.041169 0.378540 -0.038213 -0.000037 0.004842 11 H -0.002911 -0.041168 0.378540 -0.038213 -0.000037 -0.000406 12 H 0.000032 -0.004705 -0.035013 0.376061 0.000001 0.000001 13 H 0.000032 -0.004706 -0.035014 0.376061 0.000001 0.000007 14 H -0.000150 0.004195 -0.026929 0.373586 0.000002 0.000001 7 8 9 10 11 12 1 C 0.378957 -0.038710 -0.038711 -0.002910 -0.002911 0.000032 2 C -0.034661 0.374986 0.374986 -0.041169 -0.041168 -0.004705 3 C -0.004474 -0.041375 -0.041373 0.378540 0.378540 -0.035013 4 C 0.000037 -0.003050 -0.003050 -0.038213 -0.038213 0.376061 5 H -0.031615 -0.002807 -0.002808 -0.000037 -0.000037 0.000001 6 H -0.031891 -0.004523 0.005297 0.004842 -0.000406 0.000001 7 H 0.572350 0.005298 -0.004522 -0.000406 0.004843 0.000007 8 H 0.005298 0.623501 -0.041781 -0.005612 0.006064 0.005126 9 H -0.004522 -0.041781 0.623499 0.006064 -0.005613 -0.000416 10 H -0.000406 -0.005612 0.006064 0.605168 -0.039290 -0.004521 11 H 0.004843 0.006064 -0.005613 -0.039290 0.605167 0.005283 12 H 0.000007 0.005126 -0.000416 -0.004521 0.005283 0.587854 13 H 0.000001 -0.000416 0.005126 0.005284 -0.004521 -0.033975 14 H 0.000001 -0.000043 -0.000043 -0.002723 -0.002724 -0.031326 13 14 1 C 0.000032 -0.000150 2 C -0.004706 0.004195 3 C -0.035014 -0.026929 4 C 0.376061 0.373586 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000416 -0.000043 9 H 0.005126 -0.000043 10 H 0.005284 -0.002723 11 H -0.004521 -0.002724 12 H -0.033975 -0.031326 13 H 0.587855 -0.031326 14 H -0.031326 0.569957 Mulliken atomic charges: 1 1 C -0.441055 2 C -0.239383 3 C -0.240297 4 C -0.441444 5 H 0.134667 6 H 0.146076 7 H 0.146077 8 H 0.123343 9 H 0.123344 10 H 0.134985 11 H 0.134985 12 H 0.135591 13 H 0.135591 14 H 0.147521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014235 2 C 0.007304 3 C 0.029672 4 C -0.022741 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091504 2 C 0.138204 3 C 0.128734 4 C 0.094406 5 H -0.046396 6 H -0.027807 7 H -0.027806 8 H -0.065684 9 H -0.065684 10 H -0.054960 11 H -0.054961 12 H -0.036616 13 H -0.036615 14 H -0.036321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010505 2 C 0.006837 3 C 0.018814 4 C -0.015146 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.2004 Z= 0.0000 Tot= 0.2004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7787 YY= -28.2360 ZZ= -27.7495 XY= -0.2476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5239 YY= 0.0187 ZZ= 0.5053 XY= -0.2476 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1653 YYY= 0.4950 ZZZ= 0.0002 XYY= -0.0156 XXY= 0.6545 XXZ= -0.0001 XZZ= 0.0878 YZZ= 0.2356 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7271 YYYY= -87.8826 ZZZZ= -56.3257 XXXY= -6.1618 XXXZ= 0.0020 YYYX= -0.8849 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1976 XXZZ= -83.8450 YYZZ= -22.0870 XXYZ= 0.0001 YYXZ= 0.0005 ZZXY= 1.7147 N-N= 1.301453700381D+02 E-N=-6.256517552488D+02 KE= 1.568004027987D+02 Exact polarizability: 49.729 -0.210 41.725 0.000 0.000 40.817 Approx polarizability: 55.923 -0.457 56.523 0.000 0.000 57.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246395 0.000351951 -0.000000565 2 6 -0.000254416 0.000184149 0.000000527 3 6 0.000307611 0.000286756 0.000000344 4 6 -0.000328335 0.000077016 -0.000000152 5 1 0.000114539 -0.000116624 0.000000355 6 1 -0.000047744 -0.000049812 -0.000254113 7 1 -0.000047566 -0.000050425 0.000254196 8 1 -0.000003954 -0.000155080 0.000303966 9 1 -0.000004332 -0.000154684 -0.000304362 10 1 -0.000089733 -0.000089738 -0.000157469 11 1 -0.000089717 -0.000089848 0.000157265 12 1 -0.000012935 -0.000059020 0.000152731 13 1 -0.000013027 -0.000058796 -0.000152832 14 1 0.000223214 -0.000075844 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351951 RMS 0.000166449 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458114663 A.U. after 7 cycles Convg = 0.6911D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17598 -10.17577 -10.17004 -10.17004 -0.78720 Alpha occ. eigenvalues -- -0.71816 -0.62575 -0.57151 -0.46277 -0.42079 Alpha occ. eigenvalues -- -0.41338 -0.40632 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31913 -0.31756 Alpha virt. eigenvalues -- 0.09478 0.12070 0.13586 0.14561 0.17073 Alpha virt. eigenvalues -- 0.18346 0.18457 0.18769 0.19869 0.19912 Alpha virt. eigenvalues -- 0.24711 0.25721 0.26292 0.49725 0.50475 Alpha virt. eigenvalues -- 0.55510 0.55646 0.55692 0.62250 0.65407 Alpha virt. eigenvalues -- 0.65427 0.69751 0.76382 0.79333 0.85935 Alpha virt. eigenvalues -- 0.86076 0.89378 0.90561 0.91397 0.92333 Alpha virt. eigenvalues -- 0.92623 0.95352 0.96636 0.98927 1.01802 Alpha virt. eigenvalues -- 1.02431 1.36277 1.43475 1.44618 1.46703 Alpha virt. eigenvalues -- 1.62439 1.66962 1.84359 1.88123 1.90319 Alpha virt. eigenvalues -- 1.96101 1.96205 2.01300 2.06553 2.15891 Alpha virt. eigenvalues -- 2.25833 2.25913 2.29556 2.38766 2.40117 Alpha virt. eigenvalues -- 2.40228 2.54841 2.67664 2.74436 4.12733 Alpha virt. eigenvalues -- 4.23907 4.36143 4.50930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061299 0.375243 -0.043157 0.004037 0.371850 0.375601 2 C 0.375243 4.942464 0.396424 -0.043158 -0.027475 -0.035403 3 C -0.043157 0.396424 4.942464 0.375244 0.004237 -0.004712 4 C 0.004037 -0.043158 0.375244 5.061299 -0.000154 0.000034 5 H 0.371850 -0.027475 0.004237 -0.000154 0.578984 -0.032254 6 H 0.375601 -0.035403 -0.004712 0.000034 -0.032254 0.590761 7 H 0.379352 -0.034277 -0.004466 0.000035 -0.030696 -0.032923 8 H -0.039141 0.374840 -0.041918 -0.003040 -0.002745 -0.004594 9 H -0.037790 0.378661 -0.040634 -0.002920 -0.002786 0.005298 10 H -0.003039 -0.041918 0.374840 -0.039141 -0.000043 0.005100 11 H -0.002920 -0.040634 0.378661 -0.037790 -0.000037 -0.000412 12 H 0.000034 -0.004712 -0.035404 0.375601 0.000001 0.000001 13 H 0.000035 -0.004466 -0.034277 0.379352 0.000001 0.000007 14 H -0.000154 0.004237 -0.027475 0.371850 0.000002 0.000001 7 8 9 10 11 12 1 C 0.379352 -0.039141 -0.037790 -0.003039 -0.002920 0.000034 2 C -0.034277 0.374840 0.378661 -0.041918 -0.040634 -0.004712 3 C -0.004466 -0.041918 -0.040634 0.374840 0.378661 -0.035404 4 C 0.000035 -0.003040 -0.002920 -0.039141 -0.037790 0.375601 5 H -0.030696 -0.002745 -0.002786 -0.000043 -0.000037 0.000001 6 H -0.032923 -0.004594 0.005298 0.005100 -0.000412 0.000001 7 H 0.569526 0.005283 -0.004451 -0.000410 0.004867 0.000007 8 H 0.005283 0.624854 -0.040521 -0.005699 0.006064 0.005100 9 H -0.004451 -0.040521 0.603842 0.006064 -0.005528 -0.000412 10 H -0.000410 -0.005699 0.006064 0.624853 -0.040522 -0.004593 11 H 0.004867 0.006064 -0.005528 -0.040522 0.603841 0.005298 12 H 0.000007 0.005100 -0.000412 -0.004593 0.005298 0.590761 13 H 0.000000 -0.000410 0.004867 0.005283 -0.004451 -0.032922 14 H 0.000001 -0.000043 -0.000037 -0.002745 -0.002785 -0.032254 13 14 1 C 0.000035 -0.000154 2 C -0.004466 0.004237 3 C -0.034277 -0.027475 4 C 0.379352 0.371850 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000000 0.000001 8 H -0.000410 -0.000043 9 H 0.004867 -0.000037 10 H 0.005283 -0.002745 11 H -0.004451 -0.002785 12 H -0.032922 -0.032254 13 H 0.569526 -0.030696 14 H -0.030696 0.578985 Mulliken atomic charges: 1 1 C -0.441250 2 C -0.239827 3 C -0.239827 4 C -0.441250 5 H 0.141114 6 H 0.133494 7 H 0.148151 8 H 0.121969 9 H 0.136348 10 H 0.121969 11 H 0.136348 12 H 0.133495 13 H 0.148152 14 H 0.141114 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018490 2 C 0.018490 3 C 0.018490 4 C -0.018490 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092953 2 C 0.133478 3 C 0.133477 4 C 0.092952 5 H -0.041341 6 H -0.037962 7 H -0.026477 8 H -0.065812 9 H -0.054838 10 H -0.065812 11 H -0.054838 12 H -0.037962 13 H -0.026477 14 H -0.041341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012828 2 C 0.012828 3 C 0.012827 4 C -0.012827 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1960 Tot= 0.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7782 YY= -28.2359 ZZ= -27.7498 XY= -0.2482 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5235 YY= 0.0187 ZZ= 0.5048 XY= -0.2482 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= -0.4314 XYY= 0.0001 XXY= 0.0000 XXZ= -0.5661 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2772 XYZ= -0.0909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7185 YYYY= -87.8821 ZZZZ= -56.3275 XXXY= -6.1667 XXXZ= 0.0019 YYYX= -0.8863 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1965 XXZZ= -83.8462 YYZZ= -22.0874 XXYZ= 0.0002 YYXZ= 0.0006 ZZXY= 1.7140 N-N= 1.301453700381D+02 E-N=-6.256517407145D+02 KE= 1.568003983129D+02 Exact polarizability: 49.728 -0.210 41.725 0.000 0.000 40.817 Approx polarizability: 55.922 -0.456 56.522 0.000 0.000 57.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289358 0.000131714 -0.000252459 2 6 -0.000280975 -0.000049143 -0.000331881 3 6 0.000281716 0.000049383 -0.000332059 4 6 -0.000290124 -0.000131526 -0.000252043 5 1 -0.000055539 -0.000013050 -0.000120065 6 1 -0.000019556 0.000192791 0.000127783 7 1 -0.000015347 -0.000190113 0.000216300 8 1 -0.000017878 -0.000221305 0.000258180 9 1 0.000103872 0.000165002 0.000102146 10 1 0.000017918 0.000220942 0.000258381 11 1 -0.000104205 -0.000165096 0.000102139 12 1 0.000019325 -0.000192874 0.000127625 13 1 0.000015177 0.000189729 0.000216297 14 1 0.000056258 0.000013546 -0.000120343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332059 RMS 0.000179394 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. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1453700381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 130.1453700381 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= 6095617. SCF Done: E(RB+HF-LYP) = -158.458114665 A.U. after 7 cycles Convg = 0.6915D-08 -V/T = 2.0106 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 5680888. 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= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17598 -10.17577 -10.17004 -10.17004 -0.78720 Alpha occ. eigenvalues -- -0.71816 -0.62575 -0.57151 -0.46277 -0.42079 Alpha occ. eigenvalues -- -0.41338 -0.40632 -0.36433 -0.34688 -0.32875 Alpha occ. eigenvalues -- -0.31913 -0.31756 Alpha virt. eigenvalues -- 0.09478 0.12070 0.13586 0.14561 0.17073 Alpha virt. eigenvalues -- 0.18347 0.18457 0.18769 0.19869 0.19912 Alpha virt. eigenvalues -- 0.24711 0.25721 0.26292 0.49725 0.50475 Alpha virt. eigenvalues -- 0.55509 0.55646 0.55692 0.62250 0.65407 Alpha virt. eigenvalues -- 0.65427 0.69751 0.76382 0.79333 0.85935 Alpha virt. eigenvalues -- 0.86076 0.89378 0.90561 0.91397 0.92333 Alpha virt. eigenvalues -- 0.92623 0.95352 0.96636 0.98927 1.01802 Alpha virt. eigenvalues -- 1.02431 1.36277 1.43475 1.44618 1.46703 Alpha virt. eigenvalues -- 1.62439 1.66962 1.84359 1.88123 1.90319 Alpha virt. eigenvalues -- 1.96101 1.96205 2.01300 2.06553 2.15891 Alpha virt. eigenvalues -- 2.25833 2.25913 2.29556 2.38766 2.40117 Alpha virt. eigenvalues -- 2.40228 2.54841 2.67664 2.74436 4.12733 Alpha virt. eigenvalues -- 4.23907 4.36143 4.50930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061299 0.375243 -0.043156 0.004037 0.371850 0.379352 2 C 0.375243 4.942464 0.396423 -0.043158 -0.027475 -0.034276 3 C -0.043156 0.396423 4.942464 0.375244 0.004237 -0.004465 4 C 0.004037 -0.043158 0.375244 5.061299 -0.000154 0.000035 5 H 0.371850 -0.027475 0.004237 -0.000154 0.578986 -0.030696 6 H 0.379352 -0.034276 -0.004465 0.000035 -0.030696 0.569524 7 H 0.375601 -0.035404 -0.004713 0.000034 -0.032254 -0.032922 8 H -0.037790 0.378661 -0.040636 -0.002920 -0.002785 -0.004452 9 H -0.039141 0.374840 -0.041916 -0.003040 -0.002746 0.005283 10 H -0.002920 -0.040636 0.378661 -0.037790 -0.000037 0.004866 11 H -0.003040 -0.041916 0.374840 -0.039140 -0.000043 -0.000410 12 H 0.000035 -0.004466 -0.034277 0.379352 0.000001 0.000000 13 H 0.000034 -0.004713 -0.035404 0.375601 0.000001 0.000007 14 H -0.000154 0.004237 -0.027475 0.371849 0.000002 0.000001 7 8 9 10 11 12 1 C 0.375601 -0.037790 -0.039141 -0.002920 -0.003040 0.000035 2 C -0.035404 0.378661 0.374840 -0.040636 -0.041916 -0.004466 3 C -0.004713 -0.040636 -0.041916 0.378661 0.374840 -0.034277 4 C 0.000034 -0.002920 -0.003040 -0.037790 -0.039140 0.379352 5 H -0.032254 -0.002785 -0.002746 -0.000037 -0.000043 0.000001 6 H -0.032922 -0.004452 0.005283 0.004866 -0.000410 0.000000 7 H 0.590761 0.005298 -0.004592 -0.000412 0.005100 0.000007 8 H 0.005298 0.603843 -0.040522 -0.005527 0.006064 0.004867 9 H -0.004592 -0.040522 0.624853 0.006064 -0.005700 -0.000410 10 H -0.000412 -0.005527 0.006064 0.603842 -0.040522 -0.004452 11 H 0.005100 0.006064 -0.005700 -0.040522 0.624853 0.005283 12 H 0.000007 0.004867 -0.000410 -0.004452 0.005283 0.569525 13 H 0.000001 -0.000412 0.005100 0.005298 -0.004592 -0.032922 14 H 0.000001 -0.000037 -0.000043 -0.002785 -0.002746 -0.030696 13 14 1 C 0.000034 -0.000154 2 C -0.004713 0.004237 3 C -0.035404 -0.027475 4 C 0.375601 0.371849 5 H 0.000001 0.000002 6 H 0.000007 0.000001 7 H 0.000001 0.000001 8 H -0.000412 -0.000037 9 H 0.005100 -0.000043 10 H 0.005298 -0.002785 11 H -0.004592 -0.002746 12 H -0.032922 -0.030696 13 H 0.590761 -0.032254 14 H -0.032254 0.578985 Mulliken atomic charges: 1 1 C -0.441250 2 C -0.239827 3 C -0.239827 4 C -0.441250 5 H 0.141113 6 H 0.148153 7 H 0.133495 8 H 0.136348 9 H 0.121969 10 H 0.136348 11 H 0.121969 12 H 0.148152 13 H 0.133495 14 H 0.141113 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018490 2 C 0.018490 3 C 0.018490 4 C -0.018490 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092953 2 C 0.133478 3 C 0.133477 4 C 0.092952 5 H -0.041342 6 H -0.026478 7 H -0.037961 8 H -0.054837 9 H -0.065813 10 H -0.054837 11 H -0.065813 12 H -0.026477 13 H -0.037961 14 H -0.041341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012828 2 C 0.012828 3 C 0.012827 4 C -0.012827 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 427.1768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1961 Tot= 0.1961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7782 YY= -28.2360 ZZ= -27.7498 XY= -0.2482 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5235 YY= 0.0187 ZZ= 0.5048 XY= -0.2482 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.4317 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5660 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2770 XYZ= 0.0910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.7186 YYYY= -87.8822 ZZZZ= -56.3274 XXXY= -6.1666 XXXZ= 0.0020 YYYX= -0.8863 YYYZ= -0.0003 ZZZX= 0.0022 ZZZY= -0.0002 XXYY= -87.1966 XXZZ= -83.8461 YYZZ= -22.0875 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 1.7140 N-N= 1.301453700381D+02 E-N=-6.256517408569D+02 KE= 1.568003983215D+02 Exact polarizability: 49.728 -0.210 41.725 0.000 0.000 40.817 Approx polarizability: 55.922 -0.456 56.522 0.000 0.000 57.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289353 0.000131719 0.000251329 2 6 -0.000280965 -0.000049146 0.000332928 3 6 0.000281716 0.000049381 0.000332757 4 6 -0.000290115 -0.000131531 0.000251734 5 1 -0.000055499 -0.000013101 0.000120823 6 1 -0.000015527 -0.000189538 -0.000216290 7 1 -0.000019410 0.000192266 -0.000127662 8 1 0.000104251 0.000164626 -0.000102530 9 1 -0.000018268 -0.000220928 -0.000258596 10 1 -0.000104214 -0.000164985 -0.000102346 11 1 0.000017923 0.000220837 -0.000258586 12 1 0.000015266 0.000189476 -0.000216413 13 1 0.000019233 -0.000192632 -0.000127698 14 1 0.000056257 0.000013557 0.000120549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332928 RMS 0.000179410 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= 1.4842629439D-05 Isotropic polarizability= 44.09 Bohr**3. 1 2 3 1 0.497305D+02 2 -0.210240D+00 0.417245D+02 3 -0.110965D-03 0.204837D-04 0.408164D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.9388287764D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 3.9300892223D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2507781244D-06 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.190455D-02 K= 2 block: 1 2 1 0.750861D-03 2 0.662029D-03 -0.451845D-03 K= 3 block: 1 2 3 1 -0.191437D-02 2 0.214373D-02 -0.484748D-02 3 0.538457D-03 0.212545D-03 0.621366D-02 Full mass-weighted force constant matrix: Low frequencies --- -33.1747 -11.0985 -6.9758 -0.0010 -0.0010 0.0004 Low frequencies --- 120.9200 234.6422 260.9320 Diagonal vibrational polarizability: 0.4228553 0.5798387 0.7783836 Diagonal vibrational hyperpolarizability: 0.0003033 0.0001220 -0.0010783 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 -- 120.9200 234.6422 260.9320 Red. masses -- 1.9177 1.0604 2.2588 Frc consts -- 0.0165 0.0344 0.0906 IR Inten -- 0.0056 0.0013 0.0579 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.3234 0.1500 0.6099 Depolar (U) -- 0.4887 0.2609 0.7577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.03 0.07 -0.14 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 -0.04 -0.07 0.17 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.04 -0.07 0.17 0.00 4 6 0.00 0.00 0.14 0.00 0.00 0.03 0.07 -0.14 0.00 5 1 0.00 0.00 0.05 0.00 0.00 0.45 -0.14 -0.36 0.00 6 1 -0.10 -0.20 0.30 -0.19 0.29 -0.15 0.24 -0.18 0.00 7 1 0.10 0.20 0.30 0.19 -0.29 -0.15 0.24 -0.18 0.00 8 1 -0.11 -0.12 -0.25 -0.03 0.01 -0.04 -0.16 0.17 -0.01 9 1 0.11 0.12 -0.25 0.03 -0.01 -0.04 -0.16 0.17 0.01 10 1 0.11 0.12 -0.25 0.03 -0.01 -0.04 -0.16 0.17 0.01 11 1 -0.11 -0.12 -0.25 -0.03 0.01 -0.04 -0.16 0.17 -0.01 12 1 0.10 0.20 0.30 0.19 -0.29 -0.15 0.24 -0.18 0.00 13 1 -0.10 -0.20 0.30 -0.19 0.29 -0.15 0.24 -0.18 0.00 14 1 0.00 0.00 0.05 0.00 0.00 0.45 -0.14 -0.36 0.00 4 5 6 A A A Frequencies -- 269.4437 425.9656 741.0907 Red. masses -- 1.1218 2.7516 1.0715 Frc consts -- 0.0480 0.2942 0.3467 IR Inten -- 0.0000 0.0000 3.6334 Raman Activ -- 0.0077 2.2632 0.0000 Depolar (P) -- 0.7500 0.1803 0.6697 Depolar (U) -- 0.8571 0.3055 0.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.24 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.07 0.12 0.09 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.07 -0.12 -0.09 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.00 -0.24 0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 -0.39 0.07 -0.19 0.00 0.00 0.00 0.06 6 1 0.18 -0.27 0.17 0.38 -0.05 0.01 -0.14 -0.11 0.09 7 1 -0.18 0.27 0.17 0.38 -0.05 -0.01 0.14 0.11 0.09 8 1 -0.01 0.11 0.15 0.19 0.06 -0.01 0.01 0.39 0.24 9 1 0.01 -0.11 0.15 0.19 0.06 0.01 -0.01 -0.39 0.24 10 1 -0.01 0.11 -0.15 -0.19 -0.06 -0.01 -0.01 -0.39 0.24 11 1 0.01 -0.11 -0.15 -0.19 -0.06 0.01 0.01 0.39 0.24 12 1 0.18 -0.27 -0.17 -0.38 0.05 0.01 0.14 0.11 0.09 13 1 -0.18 0.27 -0.17 -0.38 0.05 -0.01 -0.14 -0.11 0.09 14 1 0.00 0.00 0.39 -0.07 0.19 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 819.7863 849.2904 972.1086 Red. masses -- 1.1268 1.9847 1.1184 Frc consts -- 0.4462 0.8434 0.6227 IR Inten -- 0.0000 0.0000 1.1717 Raman Activ -- 0.3631 11.5748 0.0000 Depolar (P) -- 0.7500 0.3520 0.4473 Depolar (U) -- 0.8571 0.5207 0.6181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.12 0.02 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.06 -0.04 0.17 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.06 0.04 -0.17 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.04 0.12 -0.02 0.00 0.00 0.00 0.06 5 1 0.00 0.00 -0.16 -0.47 -0.34 0.00 0.00 0.00 -0.16 6 1 0.29 0.16 -0.13 0.16 -0.08 0.02 0.28 0.15 -0.10 7 1 -0.29 -0.16 -0.13 0.16 -0.08 -0.02 -0.28 -0.15 -0.10 8 1 -0.20 -0.23 -0.13 0.05 0.14 -0.01 -0.32 0.15 0.03 9 1 0.20 0.23 -0.13 0.05 0.14 0.01 0.32 -0.15 0.03 10 1 -0.20 -0.23 0.13 -0.05 -0.14 -0.01 0.32 -0.15 0.03 11 1 0.20 0.23 0.13 -0.05 -0.14 0.01 -0.32 0.15 0.03 12 1 0.29 0.16 0.13 -0.16 0.08 0.02 -0.28 -0.15 -0.10 13 1 -0.29 -0.16 0.13 -0.16 0.08 -0.02 0.28 0.15 -0.10 14 1 0.00 0.00 0.16 0.47 0.34 0.00 0.00 0.00 -0.16 10 11 12 A A A Frequencies -- 989.8488 1028.3124 1073.2774 Red. masses -- 1.3524 2.6681 2.3791 Frc consts -- 0.7807 1.6623 1.6146 IR Inten -- 5.5645 0.4775 0.0000 Raman Activ -- 0.0000 0.0000 10.9912 Depolar (P) -- 0.7053 0.7377 0.6190 Depolar (U) -- 0.8272 0.8491 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.00 -0.12 -0.14 0.00 0.11 0.09 0.00 2 6 -0.06 -0.01 0.00 0.17 0.11 0.00 -0.21 0.02 0.00 3 6 -0.06 -0.01 0.00 0.17 0.11 0.00 0.21 -0.02 0.00 4 6 0.10 -0.03 0.00 -0.12 -0.14 0.00 -0.11 -0.09 0.00 5 1 0.42 0.29 0.00 0.15 0.15 0.00 0.05 0.03 0.00 6 1 -0.16 0.08 -0.03 -0.41 -0.03 -0.03 0.19 0.08 0.00 7 1 -0.16 0.08 0.03 -0.41 -0.04 0.03 0.19 0.08 0.00 8 1 -0.28 0.02 0.00 0.02 0.14 0.00 -0.41 0.07 0.01 9 1 -0.28 0.02 0.00 0.02 0.14 0.00 -0.41 0.07 -0.01 10 1 -0.28 0.02 0.00 0.02 0.14 0.00 0.41 -0.07 0.01 11 1 -0.28 0.02 0.00 0.02 0.14 0.00 0.41 -0.07 -0.01 12 1 -0.16 0.08 0.03 -0.41 -0.04 0.03 -0.19 -0.08 0.00 13 1 -0.16 0.08 -0.03 -0.41 -0.04 -0.03 -0.19 -0.08 0.00 14 1 0.42 0.29 0.00 0.15 0.15 0.00 -0.05 -0.03 0.00 13 14 15 A A A Frequencies -- 1181.7966 1224.9084 1306.5402 Red. masses -- 2.0164 1.7497 1.2449 Frc consts -- 1.6592 1.5468 1.2521 IR Inten -- 0.0000 0.0000 0.0991 Raman Activ -- 3.8871 1.5574 0.0000 Depolar (P) -- 0.4606 0.7500 0.6716 Depolar (U) -- 0.6307 0.8571 0.8035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.00 0.00 0.00 0.10 0.00 0.00 0.08 2 6 0.00 -0.18 0.00 0.00 0.00 -0.15 0.00 0.00 -0.06 3 6 0.00 0.18 0.00 0.00 0.00 0.15 0.00 0.00 -0.06 4 6 0.03 -0.11 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 5 1 -0.32 -0.21 0.00 0.00 0.00 -0.19 0.00 0.00 -0.14 6 1 0.31 -0.05 0.06 0.26 0.19 -0.08 0.17 0.14 -0.05 7 1 0.31 -0.05 -0.06 -0.26 -0.19 -0.08 -0.17 -0.14 -0.05 8 1 0.12 -0.18 0.01 0.06 0.31 0.09 0.42 0.05 0.02 9 1 0.12 -0.18 -0.01 -0.06 -0.31 0.09 -0.42 -0.05 0.02 10 1 -0.12 0.18 0.01 0.06 0.31 -0.09 -0.42 -0.05 0.02 11 1 -0.12 0.18 -0.01 -0.06 -0.31 -0.09 0.42 0.05 0.02 12 1 -0.31 0.05 0.06 0.26 0.19 0.08 -0.17 -0.14 -0.05 13 1 -0.31 0.05 -0.06 -0.26 -0.19 0.08 0.17 0.14 -0.05 14 1 0.32 0.21 0.00 0.00 0.00 0.19 0.00 0.00 -0.14 16 17 18 A A A Frequencies -- 1339.7215 1347.2126 1417.5257 Red. masses -- 1.3476 1.0686 1.5508 Frc consts -- 1.4251 1.1427 1.8360 IR Inten -- 6.2438 0.0000 0.0000 Raman Activ -- 0.0000 24.2182 1.5822 Depolar (P) -- 0.7498 0.7500 0.6885 Depolar (U) -- 0.8570 0.8571 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 2 6 0.10 -0.04 0.00 0.00 0.00 0.04 0.15 -0.01 0.00 3 6 0.10 -0.04 0.00 0.00 0.00 -0.04 -0.15 0.01 0.00 4 6 -0.01 0.06 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 5 1 -0.19 -0.13 0.00 0.00 0.00 -0.02 -0.11 -0.06 0.00 6 1 0.04 -0.06 0.07 0.09 0.05 -0.01 0.00 -0.08 0.07 7 1 0.04 -0.06 -0.07 -0.09 -0.05 -0.01 0.00 -0.08 -0.07 8 1 -0.45 0.06 0.01 0.47 -0.15 -0.01 -0.46 0.08 -0.01 9 1 -0.45 0.06 -0.01 -0.47 0.15 -0.01 -0.46 0.08 0.01 10 1 -0.45 0.06 -0.01 0.47 -0.15 0.01 0.46 -0.08 -0.01 11 1 -0.45 0.06 0.01 -0.47 0.15 0.01 0.46 -0.08 0.01 12 1 0.04 -0.06 -0.07 0.09 0.05 0.01 0.00 0.08 0.07 13 1 0.04 -0.06 0.07 -0.09 -0.05 0.01 0.00 0.08 -0.07 14 1 -0.19 -0.13 0.00 0.00 0.00 0.02 0.11 0.06 0.00 19 20 21 A A A Frequencies -- 1440.7050 1443.4208 1515.3870 Red. masses -- 1.2451 1.2463 1.0655 Frc consts -- 1.5227 1.5299 1.4416 IR Inten -- 0.0000 2.6638 0.0000 Raman Activ -- 7.6342 0.0000 40.4306 Depolar (P) -- 0.7336 0.7309 0.7500 Depolar (U) -- 0.8463 0.8445 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 0.10 0.03 0.00 0.00 0.01 0.00 2 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.05 0.00 3 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.05 0.00 4 6 0.09 0.04 0.00 0.10 0.03 0.00 0.00 -0.01 0.00 5 1 0.26 0.31 0.00 -0.24 -0.30 0.00 0.04 0.04 0.00 6 1 0.37 0.07 -0.14 -0.38 -0.06 0.13 -0.01 -0.10 0.08 7 1 0.37 0.07 0.14 -0.38 -0.06 -0.13 -0.01 -0.10 -0.08 8 1 -0.04 0.04 0.01 0.06 -0.01 0.00 0.07 0.37 0.30 9 1 -0.04 0.04 -0.01 0.06 -0.01 0.00 0.07 0.37 -0.30 10 1 0.04 -0.04 0.01 0.06 -0.01 0.00 -0.07 -0.37 0.30 11 1 0.04 -0.04 -0.01 0.06 -0.01 0.00 -0.07 -0.37 -0.30 12 1 -0.37 -0.07 -0.14 -0.38 -0.06 -0.13 0.01 0.10 0.08 13 1 -0.37 -0.07 0.14 -0.38 -0.06 0.13 0.01 0.10 -0.08 14 1 -0.26 -0.31 0.00 -0.24 -0.30 0.00 -0.04 -0.04 0.00 22 23 24 A A A Frequencies -- 1521.0641 1530.6336 1531.6630 Red. masses -- 1.0550 1.0448 1.0374 Frc consts -- 1.4381 1.4421 1.4339 IR Inten -- 1.4169 0.0000 11.5195 Raman Activ -- 0.0000 36.2447 0.0000 Depolar (P) -- 0.7492 0.7500 0.7500 Depolar (U) -- 0.8566 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 2 6 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 3 6 0.02 0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 4 6 0.01 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 5 1 -0.13 -0.15 0.00 0.00 0.00 0.50 0.00 0.00 0.50 6 1 -0.02 0.27 -0.20 0.31 -0.15 0.04 0.32 -0.15 0.04 7 1 -0.02 0.27 0.20 -0.31 0.15 0.04 -0.32 0.15 0.04 8 1 -0.07 -0.26 -0.21 0.00 0.02 0.00 0.04 0.01 0.00 9 1 -0.07 -0.26 0.21 0.00 -0.02 0.00 -0.04 -0.01 0.00 10 1 -0.07 -0.26 0.21 0.00 0.02 0.00 -0.04 -0.01 0.00 11 1 -0.07 -0.26 -0.21 0.00 -0.02 0.00 0.04 0.01 0.00 12 1 -0.02 0.27 0.20 0.31 -0.15 -0.04 -0.32 0.15 0.04 13 1 -0.02 0.27 -0.20 -0.31 0.15 -0.04 0.32 -0.15 0.04 14 1 -0.13 -0.15 0.00 0.00 0.00 -0.50 0.00 0.00 0.50 25 26 27 A A A Frequencies -- 1536.5643 1542.4088 3019.9067 Red. masses -- 1.0623 1.0830 1.0586 Frc consts -- 1.4777 1.5180 5.6881 IR Inten -- 0.0000 4.7516 0.0000 Raman Activ -- 19.1219 0.0000 134.7523 Depolar (P) -- 0.7396 0.7486 0.1330 Depolar (U) -- 0.8503 0.8563 0.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.05 0.00 3 6 0.02 -0.03 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 4 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 5 1 0.18 0.21 0.00 0.11 0.14 0.00 -0.05 0.06 0.00 6 1 0.03 -0.36 0.26 0.01 -0.26 0.19 0.00 -0.02 -0.02 7 1 0.03 -0.35 -0.26 0.01 -0.26 -0.19 0.00 -0.02 0.02 8 1 0.03 -0.09 -0.08 -0.02 -0.27 -0.23 -0.04 -0.28 0.40 9 1 0.03 -0.09 0.08 -0.02 -0.27 0.23 -0.04 -0.28 -0.40 10 1 -0.03 0.09 -0.08 -0.02 -0.27 0.23 0.04 0.28 0.40 11 1 -0.03 0.09 0.08 -0.02 -0.27 -0.23 0.04 0.28 -0.40 12 1 -0.03 0.36 0.26 0.01 -0.26 -0.19 0.00 0.02 -0.02 13 1 -0.03 0.35 -0.26 0.01 -0.26 0.19 0.00 0.02 0.02 14 1 -0.18 -0.21 0.00 0.11 0.14 0.00 0.05 -0.06 0.00 28 29 30 A A A Frequencies -- 3027.1942 3040.3932 3041.0784 Red. masses -- 1.0596 1.0362 1.0363 Frc consts -- 5.7211 5.6438 5.6465 IR Inten -- 50.6192 78.6076 0.0000 Raman Activ -- 0.0000 0.0000 235.7325 Depolar (P) -- 0.7179 0.0110 0.0043 Depolar (U) -- 0.8358 0.0217 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 2 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.03 0.02 0.00 0.03 0.02 0.00 5 1 -0.01 0.01 0.00 -0.26 0.27 0.00 0.25 -0.25 0.00 6 1 -0.01 -0.06 -0.09 -0.05 -0.23 -0.34 0.05 0.24 0.35 7 1 -0.01 -0.06 0.09 -0.05 -0.23 0.34 0.05 0.24 -0.35 8 1 0.05 0.28 -0.40 -0.01 -0.06 0.08 0.00 -0.03 0.04 9 1 0.05 0.28 0.40 -0.01 -0.06 -0.08 0.00 -0.03 -0.04 10 1 0.05 0.28 0.40 -0.01 -0.06 -0.08 0.00 0.03 0.04 11 1 0.05 0.28 -0.40 -0.01 -0.06 0.08 0.00 0.03 -0.04 12 1 -0.01 -0.06 0.09 -0.05 -0.23 0.34 -0.05 -0.24 0.35 13 1 -0.01 -0.06 -0.09 -0.05 -0.23 -0.34 -0.05 -0.24 -0.35 14 1 -0.01 0.01 0.00 -0.26 0.27 0.00 -0.25 0.25 0.00 31 32 33 A A A Frequencies -- 3041.1934 3063.6647 3102.8890 Red. masses -- 1.1013 1.1048 1.1030 Frc consts -- 6.0013 6.1094 6.2569 IR Inten -- 0.0000 27.7895 0.0000 Raman Activ -- 162.5765 0.0000 74.8540 Depolar (P) -- 0.7500 0.1811 0.7500 Depolar (U) -- 0.8571 0.3067 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 2 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.01 3 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.06 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.01 -0.05 -0.07 0.02 0.11 0.15 0.06 0.29 0.39 7 1 0.01 0.05 -0.07 -0.02 -0.11 0.15 -0.06 -0.29 0.39 8 1 -0.05 -0.29 0.39 0.04 0.28 -0.37 -0.01 -0.05 0.07 9 1 0.05 0.29 0.39 -0.04 -0.28 -0.37 0.01 0.05 0.07 10 1 -0.05 -0.29 -0.39 -0.04 -0.28 -0.37 -0.01 -0.05 -0.07 11 1 0.05 0.29 -0.39 0.04 0.28 -0.37 0.01 0.05 -0.07 12 1 -0.01 -0.05 0.07 -0.02 -0.11 0.15 0.06 0.29 -0.39 13 1 0.01 0.05 0.07 0.02 0.11 0.15 -0.06 -0.29 -0.39 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3106.8086 3109.5003 3110.2654 Red. masses -- 1.1026 1.1020 1.1016 Frc consts -- 6.2706 6.2778 6.2788 IR Inten -- 122.9148 0.0002 85.9468 Raman Activ -- 0.0001 159.9931 0.0003 Depolar (P) -- 0.6164 0.6506 0.6501 Depolar (U) -- 0.7627 0.7883 0.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 0.06 0.00 -0.03 0.06 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.06 0.03 -0.06 0.00 -0.03 0.06 0.00 5 1 0.00 0.00 0.01 0.43 -0.42 0.00 0.43 -0.42 0.00 6 1 -0.06 -0.27 -0.37 -0.04 -0.13 -0.21 -0.04 -0.14 -0.21 7 1 0.06 0.27 -0.37 -0.04 -0.13 0.21 -0.04 -0.14 0.21 8 1 0.02 0.11 -0.14 -0.01 -0.02 0.03 0.00 -0.03 0.04 9 1 -0.02 -0.11 -0.14 -0.01 -0.02 -0.03 0.00 -0.03 -0.04 10 1 -0.02 -0.11 -0.14 0.01 0.02 0.03 0.00 -0.03 -0.04 11 1 0.02 0.11 -0.14 0.01 0.02 -0.03 0.00 -0.03 0.04 12 1 0.06 0.27 -0.37 0.04 0.13 -0.21 -0.04 -0.14 0.21 13 1 -0.06 -0.27 -0.37 0.04 0.13 0.21 -0.04 -0.14 -0.21 14 1 0.00 0.00 0.01 -0.44 0.42 0.00 0.43 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 77.06985 501.58030 533.92491 X 0.99998 0.00556 0.00001 Y -0.00556 0.99998 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.12384 0.17268 0.16222 Rotational constants (GHZ): 23.41695 3.59811 3.38014 Zero-point vibrational energy 348879.3 (Joules/Mol) 83.38415 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.98 337.60 375.42 387.67 612.87 (Kelvin) 1066.26 1179.49 1221.94 1398.65 1424.17 1479.51 1544.20 1700.34 1762.37 1879.82 1927.56 1938.34 2039.50 2072.85 2076.76 2180.30 2188.47 2202.24 2203.72 2210.77 2219.18 4344.97 4355.45 4374.44 4375.43 4375.59 4407.92 4464.36 4470.00 4473.87 4474.97 Zero-point correction= 0.132881 (Hartree/Particle) Thermal correction to Energy= 0.138617 Thermal correction to Enthalpy= 0.139561 Thermal correction to Gibbs Free Energy= 0.104908 Sum of electronic and zero-point Energies= -158.325161 Sum of electronic and thermal Energies= -158.319425 Sum of electronic and thermal Enthalpies= -158.318480 Sum of electronic and thermal Free Energies= -158.353134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.984 19.458 72.934 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 24.538 Vibrational 85.206 13.496 10.298 Vibration 1 0.609 1.932 3.086 Vibration 2 0.654 1.788 1.843 Vibration 3 0.669 1.744 1.656 Vibration 4 0.674 1.729 1.600 Vibration 5 0.788 1.414 0.872 Q Log10(Q) Ln(Q) Total Bot 0.556796D-48 -48.254304 -111.109640 Total V=0 0.735587D+13 12.866634 29.626520 Vib (Bot) 0.622332D-60 -60.205978 -138.629388 Vib (Bot) 1 0.168966D+01 0.227800 0.524528 Vib (Bot) 2 0.837680D+00 -0.076922 -0.177120 Vib (Bot) 3 0.744035D+00 -0.128407 -0.295667 Vib (Bot) 4 0.717465D+00 -0.144200 -0.332032 Vib (Bot) 5 0.410328D+00 -0.386868 -0.890798 Vib (V=0) 0.822167D+01 0.914960 2.106773 Vib (V=0) 1 0.226209D+01 0.354509 0.816288 Vib (V=0) 2 0.147555D+01 0.168955 0.389034 Vib (V=0) 3 0.139643D+01 0.145019 0.333920 Vib (V=0) 4 0.137450D+01 0.138146 0.318092 Vib (V=0) 5 0.114681D+01 0.059493 0.136988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.514279D+05 4.711199 10.847937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290151 0.000138599 -0.000000563 2 6 -0.000282314 -0.000057096 0.000000523 3 6 0.000283060 0.000057333 0.000000349 4 6 -0.000290915 -0.000138411 -0.000000154 5 1 -0.000055944 -0.000013388 0.000000379 6 1 -0.000018367 -0.000001170 -0.000052635 7 1 -0.000018204 -0.000001720 0.000052699 8 1 0.000043497 -0.000025347 0.000069999 9 1 0.000043112 -0.000024971 -0.000070398 10 1 -0.000043458 0.000024986 0.000070191 11 1 -0.000043451 0.000024878 -0.000070397 12 1 0.000018121 0.000001097 -0.000052775 13 1 0.000018030 0.000001344 0.000052680 14 1 0.000056683 0.000013864 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290915 RMS 0.000100295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221580 RMS 0.000050141 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 --- 0.00225 0.00252 0.00306 0.03330 0.03842 Eigenvalues --- 0.04019 0.04098 0.04736 0.04767 0.04788 Eigenvalues --- 0.04797 0.07157 0.07496 0.09894 0.12325 Eigenvalues --- 0.12610 0.12620 0.13449 0.14037 0.16182 Eigenvalues --- 0.16376 0.18094 0.22816 0.28263 0.29421 Eigenvalues --- 0.30765 0.32344 0.32541 0.33283 0.33408 Eigenvalues --- 0.33481 0.33627 0.33631 0.33738 0.34525 Eigenvalues --- 0.346161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 35.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043176 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89399 0.00022 0.00000 0.00099 0.00099 2.89498 R2 2.07138 -0.00003 0.00000 -0.00011 -0.00011 2.07128 R3 2.07339 -0.00005 0.00000 -0.00017 -0.00017 2.07322 R4 2.07339 -0.00005 0.00000 -0.00017 -0.00017 2.07322 R5 2.89884 0.00001 0.00000 -0.00021 -0.00021 2.89863 R6 2.07773 0.00007 0.00000 0.00018 0.00018 2.07791 R7 2.07773 0.00007 0.00000 0.00018 0.00018 2.07791 R8 2.89399 0.00022 0.00000 0.00099 0.00099 2.89498 R9 2.07773 0.00007 0.00000 0.00018 0.00018 2.07791 R10 2.07773 0.00007 0.00000 0.00018 0.00018 2.07791 R11 2.07339 -0.00005 0.00000 -0.00017 -0.00017 2.07322 R12 2.07339 -0.00005 0.00000 -0.00017 -0.00017 2.07322 R13 2.07138 -0.00003 0.00000 -0.00011 -0.00011 2.07128 A1 1.94633 -0.00008 0.00000 -0.00069 -0.00069 1.94564 A2 1.94060 0.00001 0.00000 -0.00002 -0.00002 1.94058 A3 1.94060 0.00001 0.00000 -0.00002 -0.00002 1.94058 A4 1.87856 0.00004 0.00000 0.00041 0.00041 1.87897 A5 1.87856 0.00004 0.00000 0.00041 0.00041 1.87897 A6 1.87599 -0.00002 0.00000 -0.00005 -0.00005 1.87594 A7 1.97782 0.00002 0.00000 0.00010 0.00010 1.97791 A8 1.91125 -0.00004 0.00000 -0.00056 -0.00056 1.91069 A9 1.91125 -0.00004 0.00000 -0.00056 -0.00056 1.91069 A10 1.90489 0.00002 0.00000 0.00035 0.00035 1.90524 A11 1.90489 0.00002 0.00000 0.00035 0.00035 1.90524 A12 1.84930 0.00002 0.00000 0.00036 0.00036 1.84966 A13 1.97780 0.00003 0.00000 0.00011 0.00011 1.97791 A14 1.90490 0.00002 0.00000 0.00034 0.00034 1.90524 A15 1.90490 0.00002 0.00000 0.00034 0.00034 1.90524 A16 1.91125 -0.00004 0.00000 -0.00057 -0.00057 1.91069 A17 1.91126 -0.00004 0.00000 -0.00057 -0.00057 1.91069 A18 1.84930 0.00002 0.00000 0.00036 0.00036 1.84966 A19 1.94059 0.00001 0.00000 -0.00001 -0.00001 1.94058 A20 1.94059 0.00001 0.00000 -0.00001 -0.00001 1.94058 A21 1.94635 -0.00008 0.00000 -0.00070 -0.00070 1.94564 A22 1.87599 -0.00002 0.00000 -0.00005 -0.00005 1.87594 A23 1.87856 0.00004 0.00000 0.00041 0.00041 1.87897 A24 1.87856 0.00004 0.00000 0.00041 0.00041 1.87897 D1 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D2 1.01044 -0.00001 0.00000 -0.00018 -0.00018 1.01026 D3 -1.01030 0.00001 0.00000 0.00003 0.00003 -1.01027 D4 1.04489 0.00000 0.00000 -0.00011 -0.00011 1.04478 D5 -1.08633 -0.00001 0.00000 -0.00022 -0.00022 -1.08654 D6 -3.10707 0.00001 0.00000 -0.00001 -0.00001 -3.10708 D7 -1.04476 0.00000 0.00000 -0.00003 -0.00003 -1.04479 D8 3.10721 -0.00001 0.00000 -0.00013 -0.00013 3.10707 D9 1.08647 0.00001 0.00000 0.00007 0.00007 1.08654 D10 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D11 -1.00681 -0.00002 0.00000 -0.00043 -0.00043 -1.00723 D12 1.00686 0.00002 0.00000 0.00038 0.00038 1.00723 D13 -1.00681 -0.00002 0.00000 -0.00043 -0.00043 -1.00723 D14 1.12795 -0.00004 0.00000 -0.00083 -0.00083 1.12712 D15 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D16 1.00686 0.00002 0.00000 0.00038 0.00038 1.00723 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 -1.12791 0.00004 0.00000 0.00078 0.00078 -1.12713 D19 1.04486 0.00000 0.00000 -0.00007 -0.00007 1.04479 D20 -1.04479 0.00000 0.00000 0.00001 0.00001 -1.04478 D21 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D22 -1.08636 -0.00001 0.00000 -0.00018 -0.00018 -1.08654 D23 3.10718 -0.00001 0.00000 -0.00010 -0.00010 3.10708 D24 1.01041 -0.00001 0.00000 -0.00014 -0.00014 1.01027 D25 -3.10710 0.00001 0.00000 0.00003 0.00003 -3.10707 D26 1.08643 0.00001 0.00000 0.00011 0.00011 1.08654 D27 -1.01034 0.00001 0.00000 0.00007 0.00007 -1.01026 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-4.634990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.0995 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0002 ! ! R9 R(3,10) 1.0995 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.0995 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.5166 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 111.188 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1879 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.6337 -DE/DX = 0.0 ! ! A5 A(5,1,7) 107.6336 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.4863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3207 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5065 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.5067 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1423 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.1424 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9573 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3198 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.1425 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.1425 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.5068 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.507 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9573 -DE/DX = 0.0 ! ! A19 A(3,4,12) 111.1877 -DE/DX = 0.0 ! ! A20 A(3,4,13) 111.1877 -DE/DX = 0.0 ! ! A21 A(3,4,14) 111.5174 -DE/DX = -0.0001 ! ! A22 A(12,4,13) 107.4864 -DE/DX = 0.0 ! ! A23 A(12,4,14) 107.6335 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.6335 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.004 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 57.8941 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -57.8857 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 59.868 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -62.2419 -DE/DX = 0.0 ! ! D6 D(6,1,2,9) -178.0217 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -59.8602 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) 178.0298 -DE/DX = 0.0 ! ! D9 D(7,1,2,9) 62.25 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0016 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -57.6858 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 57.6887 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -57.6857 -DE/DX = 0.0 ! ! D14 D(8,2,3,10) 64.627 -DE/DX = 0.0 ! ! D15 D(8,2,3,11) 180.0014 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) 57.6886 -DE/DX = 0.0 ! ! D17 D(9,2,3,10) 180.0013 -DE/DX = 0.0 ! ! D18 D(9,2,3,11) -64.6243 -DE/DX = 0.0 ! ! D19 D(2,3,4,12) 59.866 -DE/DX = 0.0 ! ! D20 D(2,3,4,13) -59.862 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -179.998 -DE/DX = 0.0 ! ! D22 D(10,3,4,12) -62.2439 -DE/DX = 0.0 ! ! D23 D(10,3,4,13) 178.0282 -DE/DX = 0.0 ! ! D24 D(10,3,4,14) 57.8921 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -178.024 -DE/DX = 0.0 ! ! D26 D(11,3,4,13) 62.2481 -DE/DX = 0.0 ! ! D27 D(11,3,4,14) -57.888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Butane (CH 3(CH2)2CH3)||0,1|C,1.9618736973,0.1208988354,-0.0000098768|C,0.5685955 306,-0.5147597082,-0.0000225954|C,-0.5686012471,0.5147726549,0.0000017 324|C,-1.9618689003,-0.1209074236,0.0000280145|H,2.7509026559,-0.63997 67477,-0.0000995021|H,2.1094967033,0.7527011997,0.8847855941|H,2.10944 30403,0.7528506323,-0.8847085818|H,0.4632394159,-1.1683553351,0.877808 93|H,0.4632374307,-1.16832046,-0.87787932|H,-0.4632317629,1.1683489402 ,0.8778460637|H,-0.4632638289,1.1683548523,-0.8778416499|H,-2.10944456 59,-0.7527608386,0.8847951308|H,-2.109453947,-0.7528144475,-0.88469952 19|H,-2.7509196244,0.6399460528,0.0000092075||Version=x86-Win32-G03Rev B.04|State=1-A|HF=-158.4580418|RMSD=2.860e-009|RMSF=1.003e-004|Dipole= 0.0000003,-0.0000013,0.0000004|DipoleDeriv=0.0320703,-0.0215261,-0.000 0013,0.038515,0.11349,0.0000013,0.0000033,-0.0000014,0.1333398,0.09993 88,0.013931,0.0000026,-0.024176,0.1245545,-0.000001,0.0000048,0.000002 2,0.1759504,0.0999324,0.0139325,0.,-0.0241746,0.1245538,-0.0000006,-0. 0000044,-0.0000023,0.1759522,0.0320738,-0.02153,0.0000024,0.0385124,0. 1134887,-0.0000014,0.000001,0.0000011,0.1333369,-0.1367893,0.0891757,0 .0000105,0.1136884,-0.0510654,-0.0000135,0.0000138,-0.0000125,0.06373, 0.0232044,-0.0159926,0.001062,-0.0540787,-0.0287839,-0.1011772,-0.0357 576,-0.1077043,-0.0910589,0.0232113,-0.0159846,-0.0010712,-0.0540776,- 0.0288181,0.1011905,0.0357417,0.1077151,-0.0910294,-0.0208153,-0.02480 39,0.0322998,-0.0099365,-0.0646936,0.1021415,0.0231624,0.1221503,-0.09 54618,-0.0208187,-0.0248006,-0.0323028,-0.0099353,-0.0646832,-0.102141 ,-0.0231636,-0.122149,-0.0954704,-0.020815,-0.0248048,-0.0323008,-0.00 99382,-0.0646885,-0.1021406,-0.0231624,-0.1221495,-0.0954663,-0.020816 5,-0.0248,0.0322996,-0.0099336,-0.0646896,0.102142,0.0231606,0.1221506 ,-0.095466,0.0232091,-0.0159861,-0.00107,-0.0540747,-0.0287966,0.10118 28,0.0357475,0.1077089,-0.0910495,0.023211,-0.0159868,0.0010693,-0.054 0774,-0.0288084,-0.1011858,-0.0357459,-0.107712,-0.0910381,-0.1367962, 0.0891763,-0.0000002,0.1136868,-0.0510598,0.000003,-0.0000014,0.000002 9,0.0637311|Polar=49.7304882,-0.21024,41.7245337,-0.000111,0.0000205,4 0.8164164|PolarDeriv=-0.0910663,2.7949071,-1.7666143,0.0001881,-0.0002 779,-0.433465,3.7504775,-3.1263451,-0.579661,-0.0003129,0.0006798,-3.8 530815,0.0003932,-0.0003082,0.0006569,-1.683103,-4.5189886,-0.0008893, -0.8120099,-1.5144788,0.9442888,-0.0000792,0.0000608,0.7793581,-2.8828 989,1.2976219,3.2985424,0.0000989,-0.0002034,4.4400749,-0.0000922,0.00 00385,-0.0002682,1.0177995,5.7314962,0.0003823,0.811871,1.5145187,-0.9 442639,-0.0000643,-0.0000958,-0.77933,2.8829755,-1.2976014,-3.2985885, -0.000098,0.0000256,-4.4401017,-0.000042,-0.0000764,0.0000083,-1.01775 86,-5.731528,0.0000204,0.091427,-2.7950048,1.7664897,0.0000984,0.00002 82,0.4333661,-3.7506088,3.1262127,0.5798624,0.000015,0.0001779,3.85308 83,0.0002355,0.0000151,0.0001926,1.682984,4.5190268,-0.0003725,7.36719 87,-3.4618429,1.1039805,-0.0004015,0.0001473,0.2323599,-3.1391113,3.13 82053,-3.7847583,0.0001606,-0.0003424,0.1764991,-0.0003605,0.0001798,- 0.0002012,2.1207362,-0.7511128,-0.0002132,0.8620713,1.0510686,0.471876 3,2.1020005,0.3705856,0.4591565,0.16693,1.5206362,3.2064833,0.6027167, 2.319245,1.5655262,1.3085208,0.6049283,1.1262621,1.5129671,2.7342683,4 .6949358,0.8616891,1.0513441,0.4719707,-2.1017553,-0.3704917,0.4589851 ,0.1670329,1.5206905,3.2074265,-0.6026065,-2.3194942,1.5655577,-1.3084 811,-0.6048233,-1.1266315,1.5126634,2.7345093,-4.6939252,-0.3903955,-0 .9872734,-0.3307404,1.7497328,0.1034058,-0.1776645,0.2461346,-0.337868 9,-4.1989932,0.0283997,2.5789464,-1.6747729,1.1849444,0.0686555,1.7654 514,-0.371464,-3.3257772,4.3830385,-0.3904658,-0.9872045,-0.3307799,-1 .7497428,-0.1034325,-0.1776473,0.2462113,-0.3378565,-4.1986704,-0.0284 283,-2.5789199,-1.6748066,-1.184962,-0.0686666,-1.7653115,-0.3714715,- 3.3257605,-4.3834356,0.3904637,0.9872443,0.330772,1.7497622,0.1034611, 0.1776839,-0.2461857,0.3378949,4.1988847,0.0284343,2.5789465,1.6748015 ,1.1849292,0.0686867,1.7654127,0.3714702,3.3258043,4.383237,0.3903754, 0.9872591,0.3307311,-1.7497314,-0.1033792,0.1776272,-0.246189,0.337792 5,4.1988878,-0.0283764,-2.5789536,1.6748016,-1.1849354,-0.0686268,-1.7 654074,0.371421,3.325796,-4.3832517,-0.8617937,-1.0511072,-0.4718564,2 .1018724,0.3705215,-0.459061,-0.1668987,-1.5205551,-3.206835,0.602648, 2.3193597,-1.5655538,1.3084373,0.6048485,1.1263995,-1.5127742,-2.73437 38,4.6946625,-0.8618187,-1.0512352,-0.4719307,-2.1018208,-0.3705413,-0 .4590152,-0.1669684,-1.5206535,-3.2071741,-0.6026532,-2.3194,-1.565524 2,-1.3085123,-0.6048723,-1.1265133,-1.5127089,-2.7344289,-4.6941903,-7 .3675462,3.4618047,-1.1039234,-0.0000591,0.000008,-0.2323537,3.1390991 ,-3.1381734,3.7845934,0.0000021,-0.0000675,-0.1765086,-0.0000749,0.000 0213,-0.0000504,-2.1207612,0.7510689,0.0000013|HyperPolar=-0.0019045,0 .0007509,0.000662,-0.0004518,-0.0019144,0.0021437,-0.0048475,0.0005385 ,0.0002125,0.0062137|PG=C01 [X(C4H10)]|NImag=0||0.49829305,-0.04061262 ,0.55880558,-0.00000056,0.00000144,0.57148326,-0.17309917,-0.04577051, -0.00000105,0.46299911,-0.04474294,-0.10349650,-0.00000097,0.01786801, 0.53335730,-0.00000124,-0.00000026,-0.08169074,0.00000064,-0.00000045, 0.59272943,-0.02902966,0.02080995,0.00000107,-0.13150496,0.05334812,0. 00000122,0.46299607,-0.00825532,0.01305724,0.00000046,0.05334766,-0.13 537817,-0.00000128,0.01786895,0.53335985,0.00000029,0.00000017,-0.0001 2140,0.00000072,-0.00000102,-0.08235654,0.00000235,-0.00000145,0.59272 962,-0.00207462,0.00335325,0.00000014,-0.02903102,-0.00825551,0.000000 20,-0.17309825,-0.04474398,0.00000184,0.49829807,0.00335322,-0.0046299 7,-0.00000029,0.02080982,0.01305712,-0.00000020,-0.04577238,-0.1034978 7,0.00000075,-0.04061486,0.55880167,0.00000003,0.00000015,-0.00051284, 0.00000027,0.00000014,-0.00012127,0.00000180,0.00000107,-0.08169061,0. 00000145,0.00000041,0.57148324,-0.18106506,0.13147571,0.00001535,-0.02 076819,0.02306388,0.00000208,-0.00448508,-0.00566123,0.00000004,-0.000 81791,0.00199308,0.,0.19798423,0.13215320,-0.17987250,-0.00001514,-0.0 1233811,0.01236447,0.00000128,-0.00213883,-0.00129091,0.00000002,-0.00 074611,0.00073104,-0.00000003,-0.14321131,0.19300486,0.00001558,-0.000 01524,-0.04999650,-0.00000068,0.00000037,-0.00138760,-0.00000026,-0.00 000004,0.00022599,-0.00000004,0.00000002,0.00058849,-0.00001662,0.0000 1690,0.04821565,-0.05307401,-0.01698282,-0.02528944,-0.00425938,-0.018 07186,-0.02681559,0.00193212,-0.00111750,-0.00125289,-0.00007073,-0.00 003422,0.00021553,0.00354468,0.01253513,0.02055834,0.05701866,-0.01717 498,-0.13447478,-0.11966540,-0.00205694,-0.00924517,-0.01201201,0.0009 0645,0.00036484,0.00050666,0.00002594,0.00012626,0.00020290,-0.0035031 4,-0.01323161,-0.01933309,0.02189089,0.14333208,-0.02562568,-0.1197536 7,-0.22120959,-0.00019436,0.00071117,0.00097795,0.00029739,-0.00002402 ,0.00003365,-0.00010680,0.00031619,0.00029611,0.00090408,0.00113024,0. 00087718,0.02816338,0.13327305,0.23764491,-0.05307045,-0.01697977,0.02 527587,-0.00425821,-0.01807601,0.02681322,0.00193231,-0.00111754,0.001 25290,-0.00007067,-0.00003422,-0.00021546,0.00354336,0.01253863,-0.020 55633,-0.00039238,0.00277873,-0.00277952,0.05701542,-0.01717229,-0.134 51505,0.11968022,-0.00205622,-0.00924618,0.01201062,0.00090674,0.00036 503,-0.00050649,0.00002592,0.00012628,-0.00020306,-0.00350181,-0.01323 480,0.01933096,0.00277727,0.01269892,-0.01610714,0.02188730,0.14337626 ,0.02561196,0.11976793,-0.22117084,0.00019487,-0.00071147,0.00097791,- 0.00029750,0.00002403,0.00003383,0.00010681,-0.00031620,0.00029605,-0. 00090485,-0.00113337,0.00088159,0.00277875,0.01611275,-0.02127648,-0.0 2814866,-0.13328951,0.23760215,-0.00461890,-0.01910541,0.02655734,-0.0 5036672,-0.01379709,0.01845355,0.00063776,0.01517877,-0.02130620,0.001 65870,0.00049560,-0.00103628,0.00112506,0.00081049,0.00012484,0.001373 11,0.00048477,-0.00053282,-0.00587086,-0.00307286,-0.00035844,0.059224 42,-0.00208470,-0.00852070,0.01140547,-0.01394207,-0.13503322,0.116161 07,-0.00079684,-0.01539751,0.02034202,-0.00134253,0.00059141,-0.000130 97,0.00000033,0.00071338,-0.00038002,0.00057689,-0.00000256,-0.0000308 3,-0.00271865,-0.00029432,-0.00020764,0.01450003,0.14700201,-0.0000763 5,-0.00096624,0.00091754,0.01864139,0.11664390,-0.21462211,-0.00001570 ,-0.00023590,-0.00008399,0.00022472,-0.00014658,0.00010172,0.00061692, -0.00009036,0.00005126,0.00042471,0.00012758,0.00086665,-0.00020694,-0 .00053443,0.00167613,-0.02074583,-0.13018974,0.23032085,-0.00461947,-0 .01910352,-0.02655867,-0.05036662,-0.01379694,-0.01845433,0.00063797,0 .01517796,0.02130673,0.00165871,0.00049573,0.00103630,0.00112531,0.000 81043,-0.00012486,-0.00587077,-0.00307321,0.00035846,0.00137282,0.0004 8466,0.00053288,-0.00011180,0.00205512,0.00243496,0.05922456,-0.002084 44,-0.00851971,-0.01140587,-0.01394216,-0.13502434,-0.11615851,-0.0007 9699,-0.01539702,-0.02034259,-0.00134248,0.00059126,0.00013112,0.00000 050,0.00071361,0.00038012,-0.00271843,-0.00029435,0.00020773,0.0005768 6,-0.00000269,0.00003075,0.00205523,0.01242388,0.01569425,0.01449951,0 .14699164,0.00007603,0.00096572,0.00091707,-0.01864220,-0.11664105,-0. 21463177,0.00001552,0.00023545,-0.00008473,-0.00022470,0.00014651,0.00 010160,-0.00061698,0.00009047,0.00005153,0.00020677,0.00053417,0.00167 619,-0.00042473,-0.00012770,0.00086635,-0.00243493,-0.01569290,-0.0224 1095,0.02074721,0.13018686,0.23033164,0.00165874,0.00049537,0.00103616 ,0.00063838,0.01517837,0.02130680,-0.05036727,-0.01379865,-0.01845636, -0.00461914,-0.01910447,-0.02655770,0.00028430,-0.00015569,-0.00028095 ,-0.00032572,-0.00038126,-0.00054266,-0.00010585,-0.00001909,0.0000439 6,0.00083940,-0.00081947,-0.00045048,-0.00374288,0.00382610,-0.0000484 8,0.05922443,-0.00134241,0.00059145,0.00013104,-0.00079738,-0.01539683 ,-0.02034216,-0.01394366,-0.13502803,-0.11615902,-0.00208473,-0.008520 50,-0.01140585,-0.00012964,0.00008152,0.00039629,0.00076352,0.00066543 ,0.00033383,0.00011208,0.00008153,0.00007922,-0.00081947,0.00048989,0. 00022802,0.00382592,-0.00280086,0.00023886,0.01450176,0.14699608,-0.00 022469,0.00014657,0.00010174,0.00001572,0.00023531,-0.00008484,-0.0186 4432,-0.11664183,-0.21462679,0.00007634,0.00096641,0.00091781,0.000196 53,0.00025376,0.00026563,0.00073092,0.00010674,0.00022662,-0.00003139, -0.00006903,-0.00006057,0.00045046,-0.00022802,0.00096357,-0.00004845, 0.00023882,0.00178761,0.02074877,0.13018763,0.23032618,0.00165876,0.00 049569,-0.00103631,0.00063756,0.01517840,-0.02130645,-0.05036606,-0.01 379437,0.01845000,-0.00461831,-0.01910418,0.02655804,0.00028427,-0.000 15573,0.00028099,-0.00010579,-0.00001905,-0.00004389,-0.00032577,-0.00 038145,0.00054267,-0.00374289,0.00382597,0.00004865,0.00083947,-0.0008 1953,0.00045047,-0.00011177,0.00205538,-0.00243523,0.05922314,-0.00134 244,0.00059127,-0.00013111,-0.00079661,-0.01539723,0.02034201,-0.01393 968,-0.13503005,0.11616065,-0.00208408,-0.00852021,0.01140580,-0.00012 961,0.00008157,-0.00039626,0.00011198,0.00008152,-0.00007922,0.0007634 5,0.00066558,-0.00033380,0.00382602,-0.00280087,-0.00023897,-0.0008194 9,0.00048993,-0.00022800,0.00205478,0.01242388,-0.01569348,0.01449688, 0.14699814,0.00022460,-0.00014648,0.00010160,-0.00001555,-0.00023616,- 0.00008382,0.01863792,0.11664334,-0.21462704,-0.00007600,-0.00096566,0 .00091684,-0.00019653,-0.00025376,0.00026565,0.00003147,0.00006901,-0. 00006047,-0.00073094,-0.00010682,0.00022659,0.00004867,-0.00023905,0.0 0178760,-0.00045048,0.00022801,0.00096366,0.00243442,0.01569365,-0.022 41103,-0.02074255,-0.13018910,0.23032639,-0.00007072,-0.00003423,-0.00 021551,0.00193214,-0.00111767,0.00125293,-0.00425842,-0.01807323,0.026 81466,-0.05307104,-0.01697775,0.02527929,0.00000527,0.00009037,-0.0000 8919,0.00002316,-0.00001683,0.00002393,0.00020178,0.00019562,-0.000182 79,-0.00032577,0.00076351,-0.00073093,-0.00010580,0.00011201,-0.000031 45,0.00137303,0.00057689,-0.00042471,-0.00587071,-0.00271850,-0.000206 69,0.05701595,0.00002593,0.00012627,-0.00020295,0.00090661,0.00036487, -0.00050661,-0.00205657,-0.00924603,0.01201227,-0.01717016,-0.13448844 ,0.11967114,-0.00005695,0.00003163,-0.00003486,-0.00001684,-0.00005193 ,-0.00000169,0.00019560,-0.00000027,-0.00004110,-0.00038128,0.00066553 ,-0.00010676,-0.00001906,0.00008152,-0.00006902,0.00048477,-0.00000256 ,-0.00012764,-0.00307324,-0.00029444,-0.00053421,0.02188541,0.14334727 ,0.00010681,-0.00031622,0.00029611,-0.00029748,0.00002407,0.00003364,0 .00019457,-0.00071094,0.00097746,0.02561569,0.11975920,-0.22119809,0.0 0010430,0.00001673,-0.00001861,-0.00002393,0.00000169,-0.00001747,-0.0 0018280,-0.00004110,-0.00001663,0.00054267,-0.00033386,0.00022665,0.00 004390,0.00007923,-0.00006049,0.00053283,0.00003078,0.00086657,-0.0003 5834,-0.00020766,0.00167617,-0.02815243,-0.13327946,0.23763213,-0.0000 7066,-0.00003419,0.00021550,0.00193219,-0.00111756,-0.00125298,-0.0042 5886,-0.01807461,-0.02681371,-0.05307143,-0.01698061,-0.02527992,0.000 00527,0.00009037,0.00008918,0.00020179,0.00019558,0.00018279,0.0000232 1,-0.00001683,-0.00002397,-0.00010584,0.00011206,0.00003140,-0.0003257 7,0.00076343,0.00073095,-0.00587074,-0.00271863,0.00020700,0.00137288, 0.00057687,0.00042472,-0.00039254,0.00277770,0.00277857,0.05701660,0.0 0002592,0.00012627,0.00020306,0.00090679,0.00036497,0.00050648,-0.0020 5667,-0.00924626,-0.01201172,-0.01717311,-0.13450300,-0.11967601,-0.00 005696,0.00003162,0.00003485,0.00019561,-0.00000028,0.00004110,-0.0000 1683,-0.00005193,0.00000167,-0.00001908,0.00008153,0.00006904,-0.00038 140,0.00066557,0.00010685,-0.00307305,-0.00029444,0.00053441,0.0004847 3,-0.00000264,0.00012766,0.00277769,0.01269909,0.01610898,0.02188843,0 .14336311,-0.00010680,0.00031620,0.00029608,0.00029751,-0.00002398,0.0 0003382,-0.00019468,0.00071157,0.00097827,-0.02561622,-0.11976378,-0.2 2118260,-0.00010431,-0.00001674,-0.00001861,0.00018279,0.00004110,-0.0 0001663,0.00002396,-0.00000167,-0.00001747,-0.00004396,-0.00007923,-0. 00006056,-0.00054266,0.00033381,0.00022661,0.00035855,0.00020768,0.001 67614,-0.00053288,-0.00003079,0.00086642,-0.00277894,-0.01611110,-0.02 127639,0.02815309,0.13328476,0.23761507,-0.00081784,0.00199308,0.00000 011,-0.00448510,-0.00566121,-0.00000004,-0.02076767,0.02306309,-0.0000 0037,-0.18107236,0.13147525,-0.00000334,-0.00076551,-0.00028284,0.,0.0 0000526,-0.00005695,-0.00010431,0.00000528,-0.00005696,0.00010430,0.00 028431,-0.00012965,-0.00019652,0.00028427,-0.00012960,0.00019653,0.001 12509,0.00000037,-0.00061695,0.00112523,0.00000042,0.00061695,0.003543 67,-0.00350191,-0.00090434,0.00354390,-0.00350208,0.00090454,0.1979914 9,-0.00074615,0.00073112,0.00000004,-0.00213890,-0.00129110,0.00000002 ,-0.01233859,0.01236488,-0.00000023,0.13215246,-0.17986505,0.00000319, -0.00028286,-0.00012390,0.,0.00009037,0.00003163,-0.00001673,0.0000903 8,0.00003163,0.00001674,-0.00015571,0.00008155,-0.00025379,-0.00015571 ,0.00008154,0.00025378,0.00081053,0.00071343,0.00009036,0.00081049,0.0 0071355,-0.00009042,0.01253672,-0.01323250,-0.00113145,0.01253799,-0.0 1323362,0.00113217,-0.14321102,0.19299685,0.00000004,-0.00000006,0.000 58852,0.00000020,0.00000015,0.00022595,0.00000060,-0.00000047,-0.00138 772,-0.00000343,0.00000322,-0.04999646,0.,0.,-0.00000165,0.00008920,0. 00003486,-0.00001861,-0.00008919,-0.00003484,-0.00001861,0.00028094,-0 .00039631,0.00026564,-0.00028099,0.00039628,0.00026567,-0.00012485,0.0 0038004,0.00005135,0.00012483,-0.00038007,0.00005144,-0.02055818,0.019 33200,0.00087895,0.02055737,-0.01933111,0.00087985,0.00000345,-0.00000 368,0.04821568||-0.00029015,-0.00013860,0.00000056,0.00028231,0.000057 10,-0.00000052,-0.00028306,-0.00005733,-0.00000035,0.00029092,0.000138 41,0.00000015,0.00005594,0.00001339,-0.00000038,0.00001837,0.00000117, 0.00005264,0.00001820,0.00000172,-0.00005270,-0.00004350,0.00002535,-0 .00007000,-0.00004311,0.00002497,0.00007040,0.00004346,-0.00002499,-0. 00007019,0.00004345,-0.00002488,0.00007040,-0.00001812,-0.00000110,0.0 0005277,-0.00001803,-0.00000134,-0.00005268,-0.00005668,-0.00001386,-0 .00000010|||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 31 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:55:17 2010.