Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40616/Gau-13519.inp -scrdir=/home/scan-user-1/run/40616/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 13520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5285675.cx1/rwf ---------------------------------------------------------- # b3lyp/6-311g(d) pop=(nbo,full) geom=connectivity gfprint ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=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; 99/5=1,9=1/99; --------------------------------- frequency analysis for alpha-P4S4 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 1.21834 1.40113 S -1.59329 1.59333 -0.00001 S 1.59329 1.59333 -0.00001 P -1.21837 0. -1.4011 S -1.59329 -1.59333 -0.00001 P 0. -1.21834 1.40113 S 1.59329 -1.59333 -0.00001 P 1.21837 0. -1.4011 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401127 2 16 0 -1.593289 1.593333 -0.000012 3 16 0 1.593289 1.593333 -0.000012 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000012 6 15 0 0.000000 -1.218335 1.401127 7 16 0 1.593289 -1.593333 -0.000012 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.154619 0.000000 3 S 2.154619 3.186578 0.000000 4 P 3.289567 2.154607 3.522383 0.000000 5 S 3.522391 3.186666 4.506564 2.154607 0.000000 6 P 2.436670 3.522391 3.522391 3.289567 2.154619 7 S 3.522391 4.506564 3.186666 3.522383 3.186578 8 P 3.289567 3.522383 2.154607 2.436736 3.522383 6 7 8 6 P 0.000000 7 S 2.154619 0.000000 8 P 3.289567 2.154607 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401127 2 16 0 -1.593289 1.593333 -0.000012 3 16 0 1.593289 1.593333 -0.000012 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000012 6 15 0 0.000000 -1.218335 1.401127 7 16 0 1.593289 -1.593333 -0.000012 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659221 0.7659071 0.6065285 Standard basis: 6-311G(d) (5D, 7F) AO basis set (Overlap normalization): Atom P1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.302319488109 2.647747038899 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 Atom P1 Shell 2 S 3 bf 2 - 2 0.000000000000 2.302319488109 2.647747038899 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 Atom P1 Shell 3 S 1 bf 3 - 3 0.000000000000 2.302319488109 2.647747038899 0.4794170000D+01 0.1000000000D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 2.302319488109 2.647747038899 0.1807930000D+01 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 2.302319488109 2.647747038899 0.3568160000D+00 0.1000000000D+01 Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 2.302319488109 2.647747038899 0.1147830000D+00 0.1000000000D+01 Atom P1 Shell 7 P 4 bf 7 - 9 0.000000000000 2.302319488109 2.647747038899 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 Atom P1 Shell 8 P 2 bf 10 - 12 0.000000000000 2.302319488109 2.647747038899 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 2.302319488109 2.647747038899 0.6970050000D+00 0.1000000000D+01 Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 2.302319488109 2.647747038899 0.2535320000D+00 0.1000000000D+01 Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 2.302319488109 2.647747038899 0.6849300000D-01 0.1000000000D+01 Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 2.302319488109 2.647747038899 0.5500000000D+00 0.1000000000D+01 Atom S2 Shell 13 S 6 bf 27 - 27 -3.010879860539 3.010963008489 -0.000021945207 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S2 Shell 14 S 3 bf 28 - 28 -3.010879860539 3.010963008489 -0.000021945207 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S2 Shell 15 S 1 bf 29 - 29 -3.010879860539 3.010963008489 -0.000021945207 0.5560090000D+01 0.1000000000D+01 Atom S2 Shell 16 S 1 bf 30 - 30 -3.010879860539 3.010963008489 -0.000021945207 0.2131830000D+01 0.1000000000D+01 Atom S2 Shell 17 S 1 bf 31 - 31 -3.010879860539 3.010963008489 -0.000021945207 0.4204030000D+00 0.1000000000D+01 Atom S2 Shell 18 S 1 bf 32 - 32 -3.010879860539 3.010963008489 -0.000021945207 0.1360450000D+00 0.1000000000D+01 Atom S2 Shell 19 P 4 bf 33 - 35 -3.010879860539 3.010963008489 -0.000021945207 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S2 Shell 20 P 2 bf 36 - 38 -3.010879860539 3.010963008489 -0.000021945207 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S2 Shell 21 P 1 bf 39 - 41 -3.010879860539 3.010963008489 -0.000021945207 0.8079940000D+00 0.1000000000D+01 Atom S2 Shell 22 P 1 bf 42 - 44 -3.010879860539 3.010963008489 -0.000021945207 0.2774600000D+00 0.1000000000D+01 Atom S2 Shell 23 P 1 bf 45 - 47 -3.010879860539 3.010963008489 -0.000021945207 0.7714100000D-01 0.1000000000D+01 Atom S2 Shell 24 D 1 bf 48 - 52 -3.010879860539 3.010963008489 -0.000021945207 0.6500000000D+00 0.1000000000D+01 Atom S3 Shell 25 S 6 bf 53 - 53 3.010879860539 3.010963008489 -0.000021945207 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S3 Shell 26 S 3 bf 54 - 54 3.010879860539 3.010963008489 -0.000021945207 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S3 Shell 27 S 1 bf 55 - 55 3.010879860539 3.010963008489 -0.000021945207 0.5560090000D+01 0.1000000000D+01 Atom S3 Shell 28 S 1 bf 56 - 56 3.010879860539 3.010963008489 -0.000021945207 0.2131830000D+01 0.1000000000D+01 Atom S3 Shell 29 S 1 bf 57 - 57 3.010879860539 3.010963008489 -0.000021945207 0.4204030000D+00 0.1000000000D+01 Atom S3 Shell 30 S 1 bf 58 - 58 3.010879860539 3.010963008489 -0.000021945207 0.1360450000D+00 0.1000000000D+01 Atom S3 Shell 31 P 4 bf 59 - 61 3.010879860539 3.010963008489 -0.000021945207 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S3 Shell 32 P 2 bf 62 - 64 3.010879860539 3.010963008489 -0.000021945207 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S3 Shell 33 P 1 bf 65 - 67 3.010879860539 3.010963008489 -0.000021945207 0.8079940000D+00 0.1000000000D+01 Atom S3 Shell 34 P 1 bf 68 - 70 3.010879860539 3.010963008489 -0.000021945207 0.2774600000D+00 0.1000000000D+01 Atom S3 Shell 35 P 1 bf 71 - 73 3.010879860539 3.010963008489 -0.000021945207 0.7714100000D-01 0.1000000000D+01 Atom S3 Shell 36 D 1 bf 74 - 78 3.010879860539 3.010963008489 -0.000021945207 0.6500000000D+00 0.1000000000D+01 Atom P4 Shell 37 S 6 bf 79 - 79 -2.302381849072 0.000000000000 -2.647700222458 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 Atom P4 Shell 38 S 3 bf 80 - 80 -2.302381849072 0.000000000000 -2.647700222458 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 Atom P4 Shell 39 S 1 bf 81 - 81 -2.302381849072 0.000000000000 -2.647700222458 0.4794170000D+01 0.1000000000D+01 Atom P4 Shell 40 S 1 bf 82 - 82 -2.302381849072 0.000000000000 -2.647700222458 0.1807930000D+01 0.1000000000D+01 Atom P4 Shell 41 S 1 bf 83 - 83 -2.302381849072 0.000000000000 -2.647700222458 0.3568160000D+00 0.1000000000D+01 Atom P4 Shell 42 S 1 bf 84 - 84 -2.302381849072 0.000000000000 -2.647700222458 0.1147830000D+00 0.1000000000D+01 Atom P4 Shell 43 P 4 bf 85 - 87 -2.302381849072 0.000000000000 -2.647700222458 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 Atom P4 Shell 44 P 2 bf 88 - 90 -2.302381849072 0.000000000000 -2.647700222458 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 Atom P4 Shell 45 P 1 bf 91 - 93 -2.302381849072 0.000000000000 -2.647700222458 0.6970050000D+00 0.1000000000D+01 Atom P4 Shell 46 P 1 bf 94 - 96 -2.302381849072 0.000000000000 -2.647700222458 0.2535320000D+00 0.1000000000D+01 Atom P4 Shell 47 P 1 bf 97 - 99 -2.302381849072 0.000000000000 -2.647700222458 0.6849300000D-01 0.1000000000D+01 Atom P4 Shell 48 D 1 bf 100 - 104 -2.302381849072 0.000000000000 -2.647700222458 0.5500000000D+00 0.1000000000D+01 Atom S5 Shell 49 S 6 bf 105 - 105 -3.010879860539 -3.010963008489 -0.000021945207 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S5 Shell 50 S 3 bf 106 - 106 -3.010879860539 -3.010963008489 -0.000021945207 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S5 Shell 51 S 1 bf 107 - 107 -3.010879860539 -3.010963008489 -0.000021945207 0.5560090000D+01 0.1000000000D+01 Atom S5 Shell 52 S 1 bf 108 - 108 -3.010879860539 -3.010963008489 -0.000021945207 0.2131830000D+01 0.1000000000D+01 Atom S5 Shell 53 S 1 bf 109 - 109 -3.010879860539 -3.010963008489 -0.000021945207 0.4204030000D+00 0.1000000000D+01 Atom S5 Shell 54 S 1 bf 110 - 110 -3.010879860539 -3.010963008489 -0.000021945207 0.1360450000D+00 0.1000000000D+01 Atom S5 Shell 55 P 4 bf 111 - 113 -3.010879860539 -3.010963008489 -0.000021945207 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S5 Shell 56 P 2 bf 114 - 116 -3.010879860539 -3.010963008489 -0.000021945207 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S5 Shell 57 P 1 bf 117 - 119 -3.010879860539 -3.010963008489 -0.000021945207 0.8079940000D+00 0.1000000000D+01 Atom S5 Shell 58 P 1 bf 120 - 122 -3.010879860539 -3.010963008489 -0.000021945207 0.2774600000D+00 0.1000000000D+01 Atom S5 Shell 59 P 1 bf 123 - 125 -3.010879860539 -3.010963008489 -0.000021945207 0.7714100000D-01 0.1000000000D+01 Atom S5 Shell 60 D 1 bf 126 - 130 -3.010879860539 -3.010963008489 -0.000021945207 0.6500000000D+00 0.1000000000D+01 Atom P6 Shell 61 S 6 bf 131 - 131 0.000000000000 -2.302319488109 2.647747038899 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 Atom P6 Shell 62 S 3 bf 132 - 132 0.000000000000 -2.302319488109 2.647747038899 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 Atom P6 Shell 63 S 1 bf 133 - 133 0.000000000000 -2.302319488109 2.647747038899 0.4794170000D+01 0.1000000000D+01 Atom P6 Shell 64 S 1 bf 134 - 134 0.000000000000 -2.302319488109 2.647747038899 0.1807930000D+01 0.1000000000D+01 Atom P6 Shell 65 S 1 bf 135 - 135 0.000000000000 -2.302319488109 2.647747038899 0.3568160000D+00 0.1000000000D+01 Atom P6 Shell 66 S 1 bf 136 - 136 0.000000000000 -2.302319488109 2.647747038899 0.1147830000D+00 0.1000000000D+01 Atom P6 Shell 67 P 4 bf 137 - 139 0.000000000000 -2.302319488109 2.647747038899 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 Atom P6 Shell 68 P 2 bf 140 - 142 0.000000000000 -2.302319488109 2.647747038899 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 Atom P6 Shell 69 P 1 bf 143 - 145 0.000000000000 -2.302319488109 2.647747038899 0.6970050000D+00 0.1000000000D+01 Atom P6 Shell 70 P 1 bf 146 - 148 0.000000000000 -2.302319488109 2.647747038899 0.2535320000D+00 0.1000000000D+01 Atom P6 Shell 71 P 1 bf 149 - 151 0.000000000000 -2.302319488109 2.647747038899 0.6849300000D-01 0.1000000000D+01 Atom P6 Shell 72 D 1 bf 152 - 156 0.000000000000 -2.302319488109 2.647747038899 0.5500000000D+00 0.1000000000D+01 Atom S7 Shell 73 S 6 bf 157 - 157 3.010879860539 -3.010963008489 -0.000021945207 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 Atom S7 Shell 74 S 3 bf 158 - 158 3.010879860539 -3.010963008489 -0.000021945207 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 Atom S7 Shell 75 S 1 bf 159 - 159 3.010879860539 -3.010963008489 -0.000021945207 0.5560090000D+01 0.1000000000D+01 Atom S7 Shell 76 S 1 bf 160 - 160 3.010879860539 -3.010963008489 -0.000021945207 0.2131830000D+01 0.1000000000D+01 Atom S7 Shell 77 S 1 bf 161 - 161 3.010879860539 -3.010963008489 -0.000021945207 0.4204030000D+00 0.1000000000D+01 Atom S7 Shell 78 S 1 bf 162 - 162 3.010879860539 -3.010963008489 -0.000021945207 0.1360450000D+00 0.1000000000D+01 Atom S7 Shell 79 P 4 bf 163 - 165 3.010879860539 -3.010963008489 -0.000021945207 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 Atom S7 Shell 80 P 2 bf 166 - 168 3.010879860539 -3.010963008489 -0.000021945207 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 Atom S7 Shell 81 P 1 bf 169 - 171 3.010879860539 -3.010963008489 -0.000021945207 0.8079940000D+00 0.1000000000D+01 Atom S7 Shell 82 P 1 bf 172 - 174 3.010879860539 -3.010963008489 -0.000021945207 0.2774600000D+00 0.1000000000D+01 Atom S7 Shell 83 P 1 bf 175 - 177 3.010879860539 -3.010963008489 -0.000021945207 0.7714100000D-01 0.1000000000D+01 Atom S7 Shell 84 D 1 bf 178 - 182 3.010879860539 -3.010963008489 -0.000021945207 0.6500000000D+00 0.1000000000D+01 Atom P8 Shell 85 S 6 bf 183 - 183 2.302381849072 0.000000000000 -2.647700222458 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 Atom P8 Shell 86 S 3 bf 184 - 184 2.302381849072 0.000000000000 -2.647700222458 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 Atom P8 Shell 87 S 1 bf 185 - 185 2.302381849072 0.000000000000 -2.647700222458 0.4794170000D+01 0.1000000000D+01 Atom P8 Shell 88 S 1 bf 186 - 186 2.302381849072 0.000000000000 -2.647700222458 0.1807930000D+01 0.1000000000D+01 Atom P8 Shell 89 S 1 bf 187 - 187 2.302381849072 0.000000000000 -2.647700222458 0.3568160000D+00 0.1000000000D+01 Atom P8 Shell 90 S 1 bf 188 - 188 2.302381849072 0.000000000000 -2.647700222458 0.1147830000D+00 0.1000000000D+01 Atom P8 Shell 91 P 4 bf 189 - 191 2.302381849072 0.000000000000 -2.647700222458 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 Atom P8 Shell 92 P 2 bf 192 - 194 2.302381849072 0.000000000000 -2.647700222458 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 Atom P8 Shell 93 P 1 bf 195 - 197 2.302381849072 0.000000000000 -2.647700222458 0.6970050000D+00 0.1000000000D+01 Atom P8 Shell 94 P 1 bf 198 - 200 2.302381849072 0.000000000000 -2.647700222458 0.2535320000D+00 0.1000000000D+01 Atom P8 Shell 95 P 1 bf 201 - 203 2.302381849072 0.000000000000 -2.647700222458 0.6849300000D-01 0.1000000000D+01 Atom P8 Shell 96 D 1 bf 204 - 208 2.302381849072 0.000000000000 -2.647700222458 0.5500000000D+00 0.1000000000D+01 There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1232.6757714622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) Virtual (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A2) (B2) (B1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) The electronic state of the initial guess is 1-A1. 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 ints in memory in canonical form, NReq=279971018. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2958.46949094 A.U. after 14 cycles Convg = 0.1337D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.89118 -88.89118 -88.89118 -88.89118 -77.13401 Alpha occ. eigenvalues -- -77.13401 -77.13401 -77.13401 -7.97783 -7.97779 Alpha occ. eigenvalues -- -7.97779 -7.97775 -6.62634 -6.62632 -6.62632 Alpha occ. eigenvalues -- -6.62628 -5.94114 -5.94114 -5.94114 -5.94114 Alpha occ. eigenvalues -- -5.93793 -5.93793 -5.93793 -5.93793 -5.93198 Alpha occ. eigenvalues -- -5.93197 -5.93197 -5.93197 -4.78804 -4.78804 Alpha occ. eigenvalues -- -4.78804 -4.78803 -4.78695 -4.78695 -4.78688 Alpha occ. eigenvalues -- -4.78687 -4.78307 -4.78306 -4.78303 -4.78303 Alpha occ. eigenvalues -- -0.85532 -0.79308 -0.79308 -0.73591 -0.69498 Alpha occ. eigenvalues -- -0.58463 -0.56820 -0.56820 -0.44938 -0.43129 Alpha occ. eigenvalues -- -0.40605 -0.40117 -0.40117 -0.33541 -0.33540 Alpha occ. eigenvalues -- -0.33412 -0.32277 -0.31389 -0.29807 -0.29807 Alpha occ. eigenvalues -- -0.27261 -0.25932 Alpha virt. eigenvalues -- -0.09790 -0.09790 -0.07593 -0.06920 -0.05801 Alpha virt. eigenvalues -- -0.05801 -0.05726 -0.02853 -0.02853 0.01540 Alpha virt. eigenvalues -- 0.09932 0.10784 0.10784 0.10790 0.11371 Alpha virt. eigenvalues -- 0.13589 0.13589 0.13941 0.15807 0.15808 Alpha virt. eigenvalues -- 0.15951 0.17056 0.18301 0.19777 0.20449 Alpha virt. eigenvalues -- 0.20450 0.21837 0.23082 0.23761 0.23761 Alpha virt. eigenvalues -- 0.24066 0.27173 0.27173 0.31831 0.33450 Alpha virt. eigenvalues -- 0.44786 0.46885 0.47059 0.47059 0.50432 Alpha virt. eigenvalues -- 0.52854 0.53397 0.54706 0.54706 0.56360 Alpha virt. eigenvalues -- 0.56499 0.57647 0.57648 0.58399 0.58400 Alpha virt. eigenvalues -- 0.61015 0.64961 0.64961 0.64985 0.66116 Alpha virt. eigenvalues -- 0.68292 0.68292 0.68393 0.68402 0.69949 Alpha virt. eigenvalues -- 0.75551 0.77136 0.77136 0.81151 0.81410 Alpha virt. eigenvalues -- 0.81411 0.83013 0.83451 0.85701 0.85703 Alpha virt. eigenvalues -- 0.86113 0.86132 0.86517 0.86518 0.97347 Alpha virt. eigenvalues -- 0.98927 0.98927 0.99136 1.02265 1.04152 Alpha virt. eigenvalues -- 1.04153 1.06838 1.40897 1.43284 1.51065 Alpha virt. eigenvalues -- 1.51065 1.51758 1.52833 1.52900 1.54250 Alpha virt. eigenvalues -- 1.54250 1.55795 1.55796 1.63220 1.63305 Alpha virt. eigenvalues -- 1.65431 1.67982 1.68164 1.68165 1.72375 Alpha virt. eigenvalues -- 1.81146 1.81147 1.83087 1.86984 1.94131 Alpha virt. eigenvalues -- 1.94134 6.55904 6.74624 6.74624 6.76938 Alpha virt. eigenvalues -- 7.54091 7.63823 7.63824 7.76594 13.68964 Alpha virt. eigenvalues -- 13.75363 13.75364 13.78337 13.79862 13.80311 Alpha virt. eigenvalues -- 13.83022 13.83023 13.85074 13.85397 13.89015 Alpha virt. eigenvalues -- 13.89015 17.17232 17.19273 17.19275 17.22461 Alpha virt. eigenvalues -- 17.27385 17.28800 17.29810 17.29811 17.30287 Alpha virt. eigenvalues -- 17.31078 17.33928 17.33930 162.68995 162.89432 Alpha virt. eigenvalues -- 162.89432 162.91083 188.64826 188.79260 188.79261 Alpha virt. eigenvalues -- 188.94205 Molecular Orbital Coefficients: 1 2 3 4 5 (A2)--O (B1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -88.89118 -88.89118 -88.89118 -88.89118 -77.13401 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.29632 2 2S 0.00000 0.00000 0.00000 0.00000 0.45678 3 3S 0.00000 0.00000 -0.00001 -0.00002 0.00998 4 4S 0.00000 0.00000 0.00002 0.00004 -0.00307 5 5S 0.00000 0.00000 -0.00007 -0.00008 0.00137 6 6S 0.00000 0.00000 0.00031 0.00023 -0.00137 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 10 8PX 0.00001 0.00001 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.00001 0.00000 0.00002 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00004 13 9PX -0.00001 -0.00002 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00003 0.00000 -0.00004 15 9PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00007 16 10PX -0.00005 -0.00001 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00006 0.00002 0.00009 18 10PZ 0.00000 0.00000 -0.00003 -0.00001 0.00009 19 11PX -0.00011 -0.00012 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00004 -0.00001 0.00020 21 11PZ 0.00000 0.00000 -0.00016 -0.00008 0.00025 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001 23 12D+1 0.00001 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00001 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 S 1S 0.20545 0.20544 0.20544 0.20544 0.00000 28 2S 0.32719 0.32719 0.32719 0.32719 0.00000 29 3S 0.00766 0.00764 0.00764 0.00762 -0.00001 30 4S -0.00225 -0.00222 -0.00222 -0.00218 0.00001 31 5S 0.00089 0.00081 0.00081 0.00073 -0.00005 32 6S -0.00067 -0.00060 -0.00060 -0.00046 0.00027 33 7PX 0.00003 0.00003 0.00003 0.00003 0.00000 34 7PY -0.00003 -0.00003 -0.00003 -0.00003 0.00000 35 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 8PX -0.00002 -0.00001 -0.00001 -0.00001 0.00000 37 8PY 0.00002 0.00001 0.00001 0.00001 0.00000 38 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 9PX 0.00003 0.00002 0.00001 0.00000 -0.00001 40 9PY -0.00003 -0.00001 -0.00002 0.00000 0.00001 41 9PZ 0.00000 -0.00001 0.00001 0.00000 0.00001 42 10PX -0.00003 -0.00002 -0.00002 0.00000 0.00007 43 10PY 0.00003 0.00002 0.00002 0.00000 -0.00003 44 10PZ 0.00000 0.00003 -0.00003 0.00000 0.00002 45 11PX -0.00010 -0.00008 -0.00007 -0.00007 0.00007 46 11PY 0.00010 0.00007 0.00008 0.00007 -0.00003 47 11PZ 0.00000 -0.00003 0.00003 0.00000 0.00007 48 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 12D+1 -0.00001 0.00000 -0.00001 -0.00001 0.00000 50 12D-1 -0.00001 -0.00001 0.00000 -0.00001 0.00000 51 12D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 52 12D-2 0.00001 0.00001 0.00001 0.00001 0.00000 53 3 S 1S -0.20545 -0.20544 0.20544 0.20544 0.00000 54 2S -0.32719 -0.32719 0.32719 0.32719 0.00000 55 3S -0.00766 -0.00764 0.00764 0.00762 -0.00001 56 4S 0.00225 0.00222 -0.00222 -0.00218 0.00001 57 5S -0.00089 -0.00081 0.00081 0.00073 -0.00005 58 6S 0.00067 0.00060 -0.00060 -0.00046 0.00027 59 7PX 0.00003 0.00003 -0.00003 -0.00003 0.00000 60 7PY 0.00003 0.00003 -0.00003 -0.00003 0.00000 61 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 8PX -0.00002 -0.00001 0.00001 0.00001 0.00000 63 8PY -0.00002 -0.00001 0.00001 0.00001 0.00000 64 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 9PX 0.00003 0.00002 -0.00001 0.00000 0.00001 66 9PY 0.00003 0.00001 -0.00002 0.00000 0.00001 67 9PZ 0.00000 0.00001 0.00001 0.00000 0.00001 68 10PX -0.00003 -0.00002 0.00002 0.00000 -0.00007 69 10PY -0.00003 -0.00002 0.00002 0.00000 -0.00003 70 10PZ 0.00000 -0.00003 -0.00003 0.00000 0.00002 71 11PX -0.00010 -0.00008 0.00007 0.00007 -0.00007 72 11PY -0.00010 -0.00007 0.00008 0.00007 -0.00003 73 11PZ 0.00000 0.00003 0.00003 0.00000 0.00007 74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 75 12D+1 -0.00001 0.00000 0.00001 0.00001 0.00000 76 12D-1 0.00001 0.00001 0.00000 -0.00001 0.00000 77 12D+2 0.00000 0.00001 0.00001 0.00000 0.00000 78 12D-2 0.00001 0.00001 -0.00001 -0.00001 0.00000 79 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 82 4S 0.00000 0.00002 0.00000 0.00004 0.00000 83 5S 0.00000 -0.00007 0.00000 -0.00008 0.00000 84 6S 0.00000 0.00031 0.00000 0.00023 0.00000 85 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 8PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9PX 0.00000 -0.00003 0.00000 0.00000 0.00000 92 9PY 0.00001 0.00000 0.00002 0.00000 0.00000 93 9PZ 0.00000 0.00001 0.00000 0.00001 0.00000 94 10PX 0.00000 0.00006 0.00000 -0.00002 0.00000 95 10PY 0.00005 0.00000 0.00001 0.00000 -0.00003 96 10PZ 0.00000 0.00003 0.00000 0.00001 0.00000 97 11PX 0.00000 -0.00004 0.00000 0.00001 0.00000 98 11PY 0.00011 0.00000 0.00012 0.00000 0.00004 99 11PZ 0.00000 0.00016 0.00000 0.00008 0.00000 100 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 101 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00338 197 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 198 10PX 0.00000 0.00000 0.00000 -0.00294 0.00000 199 10PY 0.00000 0.00000 0.00000 0.00000 -0.00222 200 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 11PX 0.00000 0.00000 0.00000 -0.00019 0.00000 202 11PY 0.00000 0.00000 0.00000 0.00000 -0.00006 203 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 204 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 205 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 206 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 207 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 208 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 195 191 7PZ 0.34760 192 8PX 0.00000 0.96304 193 8PY 0.00000 0.00000 0.95701 194 8PZ 0.33258 0.00000 0.00000 0.96838 195 9PX 0.00000 0.02126 0.00000 0.00000 0.04810 196 9PY 0.00000 0.00000 0.02477 0.00000 0.00000 197 9PZ 0.00236 0.00000 0.00000 0.01719 0.00000 198 10PX 0.00000 -0.02983 0.00000 0.00000 0.09475 199 10PY 0.00000 0.00000 -0.02281 0.00000 0.00000 200 10PZ -0.00324 0.00000 0.00000 -0.03298 0.00000 201 11PX 0.00000 -0.00227 0.00000 0.00000 0.01124 202 11PY 0.00000 0.00000 -0.00069 0.00000 0.00000 203 11PZ -0.00026 0.00000 0.00000 -0.00312 0.00000 204 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 205 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 206 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 207 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 208 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 9PY 0.04292 197 9PZ 0.00000 0.05690 198 10PX 0.00000 0.00000 0.40375 199 10PY 0.07335 0.00000 0.00000 0.27653 200 10PZ 0.00000 0.10769 0.00000 0.00000 0.43019 201 11PX 0.00000 0.00000 0.08919 0.00000 0.00000 202 11PY 0.00396 0.00000 0.00000 0.02945 0.00000 203 11PZ 0.00000 0.01549 0.00000 0.00000 0.11298 204 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 205 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 206 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 207 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 208 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 11PX 0.06684 202 11PY 0.00000 0.01591 203 11PZ 0.00000 0.00000 0.09528 204 12D 0 0.00000 0.00000 0.00000 0.00552 205 12D+1 0.00000 0.00000 0.00000 0.00000 0.00416 206 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 207 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 208 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 206 12D-1 0.01174 207 12D+2 0.00000 0.00982 208 12D-2 0.00000 0.00000 0.00338 Gross orbital populations: 1 1 1 P 1S 0.79220 2 2S 1.17506 3 3S 0.91324 4 4S 1.06895 5 5S 1.01837 6 6S 0.95602 7 7PX 0.67219 8 7PY 0.67587 9 7PZ 0.67877 10 8PX 1.28172 11 8PY 1.27999 12 8PZ 1.27851 13 9PX 0.17775 14 9PY 0.19590 15 9PZ 0.22078 16 10PX 0.54808 17 10PY 0.70336 18 10PZ 0.75472 19 11PX 0.04725 20 11PY 0.15115 21 11PZ 0.18217 22 12D 0 0.01457 23 12D+1 0.03834 24 12D-1 0.01059 25 12D+2 0.03098 26 12D-2 0.01052 27 2 S 1S 0.77469 28 2S 1.19191 29 3S 0.93065 30 4S 1.05824 31 5S 1.14263 32 6S 0.83635 33 7PX 0.62250 34 7PY 0.62250 35 7PZ 0.61758 36 8PX 1.33782 37 8PY 1.33782 38 8PZ 1.33999 39 9PX 0.35254 40 9PY 0.35253 41 9PZ 0.30520 42 10PX 0.94301 43 10PY 0.94299 44 10PZ 0.80330 45 11PX 0.21905 46 11PY 0.21903 47 11PZ 0.12235 48 12D 0 0.00593 49 12D+1 0.01363 50 12D-1 0.01363 51 12D+2 0.00966 52 12D-2 0.00739 53 3 S 1S 0.77469 54 2S 1.19191 55 3S 0.93065 56 4S 1.05824 57 5S 1.14263 58 6S 0.83635 59 7PX 0.62250 60 7PY 0.62250 61 7PZ 0.61758 62 8PX 1.33782 63 8PY 1.33782 64 8PZ 1.33999 65 9PX 0.35254 66 9PY 0.35253 67 9PZ 0.30520 68 10PX 0.94301 69 10PY 0.94299 70 10PZ 0.80330 71 11PX 0.21905 72 11PY 0.21903 73 11PZ 0.12235 74 12D 0 0.00593 75 12D+1 0.01363 76 12D-1 0.01363 77 12D+2 0.00966 78 12D-2 0.00739 79 4 P 1S 0.79220 80 2S 1.17506 81 3S 0.91324 82 4S 1.06895 83 5S 1.01837 84 6S 0.95602 85 7PX 0.67587 86 7PY 0.67219 87 7PZ 0.67877 88 8PX 1.27999 89 8PY 1.28172 90 8PZ 1.27851 91 9PX 0.19590 92 9PY 0.17775 93 9PZ 0.22078 94 10PX 0.70337 95 10PY 0.54808 96 10PZ 0.75470 97 11PX 0.15117 98 11PY 0.04724 99 11PZ 0.18217 100 12D 0 0.01457 101 12D+1 0.01059 102 12D-1 0.03834 103 12D+2 0.03098 104 12D-2 0.01052 105 5 S 1S 0.77469 106 2S 1.19191 107 3S 0.93065 108 4S 1.05824 109 5S 1.14263 110 6S 0.83635 111 7PX 0.62250 112 7PY 0.62250 113 7PZ 0.61758 114 8PX 1.33782 115 8PY 1.33782 116 8PZ 1.33999 117 9PX 0.35254 118 9PY 0.35253 119 9PZ 0.30520 120 10PX 0.94301 121 10PY 0.94299 122 10PZ 0.80330 123 11PX 0.21905 124 11PY 0.21903 125 11PZ 0.12235 126 12D 0 0.00593 127 12D+1 0.01363 128 12D-1 0.01363 129 12D+2 0.00966 130 12D-2 0.00739 131 6 P 1S 0.79220 132 2S 1.17506 133 3S 0.91324 134 4S 1.06895 135 5S 1.01837 136 6S 0.95602 137 7PX 0.67219 138 7PY 0.67587 139 7PZ 0.67877 140 8PX 1.28172 141 8PY 1.27999 142 8PZ 1.27851 143 9PX 0.17775 144 9PY 0.19590 145 9PZ 0.22078 146 10PX 0.54808 147 10PY 0.70336 148 10PZ 0.75472 149 11PX 0.04725 150 11PY 0.15115 151 11PZ 0.18217 152 12D 0 0.01457 153 12D+1 0.03834 154 12D-1 0.01059 155 12D+2 0.03098 156 12D-2 0.01052 157 7 S 1S 0.77469 158 2S 1.19191 159 3S 0.93065 160 4S 1.05824 161 5S 1.14263 162 6S 0.83635 163 7PX 0.62250 164 7PY 0.62250 165 7PZ 0.61758 166 8PX 1.33782 167 8PY 1.33782 168 8PZ 1.33999 169 9PX 0.35254 170 9PY 0.35253 171 9PZ 0.30520 172 10PX 0.94301 173 10PY 0.94299 174 10PZ 0.80330 175 11PX 0.21905 176 11PY 0.21903 177 11PZ 0.12235 178 12D 0 0.00593 179 12D+1 0.01363 180 12D-1 0.01363 181 12D+2 0.00966 182 12D-2 0.00739 183 8 P 1S 0.79220 184 2S 1.17506 185 3S 0.91324 186 4S 1.06895 187 5S 1.01837 188 6S 0.95602 189 7PX 0.67587 190 7PY 0.67219 191 7PZ 0.67877 192 8PX 1.27999 193 8PY 1.28172 194 8PZ 1.27851 195 9PX 0.19590 196 9PY 0.17775 197 9PZ 0.22078 198 10PX 0.70337 199 10PY 0.54808 200 10PZ 0.75470 201 11PX 0.15117 202 11PY 0.04724 203 11PZ 0.18217 204 12D 0 0.01457 205 12D+1 0.01059 206 12D-1 0.03834 207 12D+2 0.03098 208 12D-2 0.01052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.691503 0.144705 0.144705 -0.076679 -0.047571 0.144642 2 S 0.144705 16.108459 -0.088843 0.144710 -0.088829 -0.047571 3 S 0.144705 -0.088843 16.108459 -0.047575 -0.002111 -0.047571 4 P -0.076679 0.144710 -0.047575 14.691500 0.144710 -0.076679 5 S -0.047571 -0.088829 -0.002111 0.144710 16.108459 0.144705 6 P 0.144642 -0.047571 -0.047571 -0.076679 0.144705 14.691503 7 S -0.047571 -0.002111 -0.088829 -0.047575 -0.088843 0.144705 8 P -0.076679 -0.047575 0.144710 0.144646 -0.047575 -0.076679 7 8 1 P -0.047571 -0.076679 2 S -0.002111 -0.047575 3 S -0.088829 0.144710 4 P -0.047575 0.144646 5 S -0.088843 -0.047575 6 P 0.144705 -0.076679 7 S 16.108459 0.144710 8 P 0.144710 14.691500 Mulliken atomic charges: 1 1 P 0.122946 2 S -0.122944 3 S -0.122944 4 P 0.122943 5 S -0.122944 6 P 0.122946 7 S -0.122944 8 P 0.122943 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.122946 2 S -0.122944 3 S -0.122944 4 P 0.122943 5 S -0.122944 6 P 0.122946 7 S -0.122944 8 P 0.122943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2143.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.3214 YY= -111.3206 ZZ= -105.7604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8540 YY= -1.8531 ZZ= 3.7071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2328 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.6375 YYYY= -1245.6540 ZZZZ= -829.4461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -413.7216 XXZZ= -335.4218 YYZZ= -335.4257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.232675771462D+03 E-N=-9.501132385386D+03 KE= 2.954432030386D+03 Symmetry A1 KE= 1.018890474494D+03 Symmetry A2 KE= 4.610360170729D+02 Symmetry B1 KE= 7.372527916070D+02 Symmetry B2 KE= 7.372527472121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A2)--O -88.891180 121.052563 2 (B1)--O -88.891179 121.052772 3 (B2)--O -88.891179 121.052772 4 (A1)--O -88.891177 121.052977 5 (B2)--O -77.134012 106.091706 6 (A1)--O -77.134012 106.091739 7 (B1)--O -77.134009 106.091706 8 (A1)--O -77.134008 106.091930 9 (A2)--O -7.977834 18.423048 10 (B2)--O -7.977795 18.423256 11 (B1)--O -7.977795 18.423256 12 (A1)--O -7.977752 18.423508 13 (A1)--O -6.626339 15.626158 14 (B2)--O -6.626321 15.626705 15 (B1)--O -6.626318 15.626705 16 (A1)--O -6.626281 15.626472 17 (A2)--O -5.941141 17.572212 18 (B1)--O -5.941141 17.572225 19 (B2)--O -5.941141 17.572225 20 (A1)--O -5.941139 17.572385 21 (A2)--O -5.937929 17.581023 22 (B1)--O -5.937928 17.580919 23 (B2)--O -5.937928 17.580919 24 (A1)--O -5.937926 17.581164 25 (A2)--O -5.931975 17.598275 26 (B1)--O -5.931973 17.598474 27 (B2)--O -5.931973 17.598474 28 (A1)--O -5.931972 17.598632 29 (B1)--O -4.788043 14.779195 30 (B2)--O -4.788040 14.779195 31 (A2)--O -4.788037 14.779250 32 (A2)--O -4.788034 14.779252 33 (A1)--O -4.786949 14.781787 34 (A1)--O -4.786946 14.781789 35 (B2)--O -4.786876 14.783928 36 (B1)--O -4.786872 14.783929 37 (A1)--O -4.783067 14.793408 38 (A1)--O -4.783064 14.793326 39 (B2)--O -4.783029 14.794315 40 (B1)--O -4.783026 14.794315 41 (A1)--O -0.855317 1.916489 42 (B2)--O -0.793080 2.257676 43 (B1)--O -0.793078 2.257688 44 (A2)--O -0.735907 2.605800 45 (A1)--O -0.694979 1.966295 46 (A1)--O -0.584630 2.351903 47 (B2)--O -0.568202 2.314978 48 (B1)--O -0.568199 2.314998 49 (A1)--O -0.449384 1.499695 50 (A2)--O -0.431289 1.858481 51 (A1)--O -0.406054 1.564596 52 (B1)--O -0.401172 1.936576 53 (B2)--O -0.401170 1.936606 54 (B2)--O -0.335409 1.963623 55 (B1)--O -0.335402 1.963645 56 (A2)--O -0.334118 2.106978 57 (A1)--O -0.322769 1.871151 58 (A1)--O -0.313893 1.809220 59 (B2)--O -0.298069 1.849995 60 (B1)--O -0.298066 1.849993 61 (A1)--O -0.272605 1.650612 62 (A2)--O -0.259320 2.161126 63 (B1)--V -0.097903 1.958558 64 (B2)--V -0.097896 1.958573 65 (A1)--V -0.075932 1.746648 66 (A2)--V -0.069197 1.844587 67 (B1)--V -0.058015 1.764629 68 (B2)--V -0.058005 1.764577 69 (A1)--V -0.057262 2.126309 70 (B1)--V -0.028529 2.009722 71 (B2)--V -0.028529 2.009686 72 (A2)--V 0.015402 2.264435 73 (A1)--V 0.099317 0.756681 74 (B1)--V 0.107835 0.890360 75 (B2)--V 0.107836 0.890359 76 (A1)--V 0.107898 0.687018 77 (A2)--V 0.113713 0.621858 78 (B2)--V 0.135892 1.170306 79 (B1)--V 0.135893 1.170320 80 (A2)--V 0.139414 0.825042 81 (B2)--V 0.158074 1.035135 82 (B1)--V 0.158075 1.035054 83 (A1)--V 0.159513 0.788094 84 (A1)--V 0.170559 1.311651 85 (A1)--V 0.183014 1.508558 86 (A1)--V 0.197772 1.202298 87 (B1)--V 0.204488 1.400906 88 (B2)--V 0.204497 1.400922 89 (A2)--V 0.218374 1.355356 90 (A2)--V 0.230818 0.844633 91 (B2)--V 0.237609 1.129820 92 (B1)--V 0.237610 1.129827 93 (A1)--V 0.240660 1.323406 94 (B2)--V 0.271731 1.260229 95 (B1)--V 0.271732 1.260193 96 (A2)--V 0.318311 1.195140 97 (A1)--V 0.334495 2.189168 98 (A1)--V 0.447860 2.120143 99 (A1)--V 0.468849 1.931481 100 (B1)--V 0.470589 2.009112 101 (B2)--V 0.470595 2.009198 102 (A1)--V 0.504321 2.000972 103 (A2)--V 0.528544 1.952568 104 (A1)--V 0.533965 2.074995 105 (B1)--V 0.547057 2.030962 106 (B2)--V 0.547058 2.030902 107 (A2)--V 0.563597 1.961417 108 (A1)--V 0.564990 2.327702 109 (B2)--V 0.576471 2.483381 110 (B1)--V 0.576475 2.483624 111 (B1)--V 0.583988 2.284767 112 (B2)--V 0.583998 2.284978 113 (A1)--V 0.610154 2.291156 114 (B1)--V 0.649608 2.123857 115 (B2)--V 0.649612 2.123918 116 (A2)--V 0.649848 2.136585 117 (A2)--V 0.661163 2.101810 118 (B2)--V 0.682918 2.372617 119 (B1)--V 0.682921 2.372576 120 (A1)--V 0.683929 2.420483 121 (A1)--V 0.684018 2.430047 122 (A2)--V 0.699491 3.006821 123 (A2)--V 0.755510 2.392176 124 (B2)--V 0.771360 2.362203 125 (B1)--V 0.771362 2.362250 126 (A2)--V 0.811507 2.334840 127 (B1)--V 0.814100 2.735189 128 (B2)--V 0.814105 2.735201 129 (A1)--V 0.830135 2.395797 130 (A1)--V 0.834506 2.453566 131 (B1)--V 0.857009 2.380222 132 (B2)--V 0.857026 2.380263 133 (A1)--V 0.861129 2.513409 134 (A2)--V 0.861325 2.471227 135 (B2)--V 0.865172 2.473370 136 (B1)--V 0.865176 2.473382 137 (A1)--V 0.973468 3.348772 138 (B2)--V 0.989271 3.214297 139 (B1)--V 0.989272 3.214274 140 (A1)--V 0.991362 3.012001 141 (A2)--V 1.022654 3.436205 142 (B1)--V 1.041517 3.565440 143 (B2)--V 1.041525 3.565511 144 (A2)--V 1.068381 3.495666 145 (A1)--V 1.408972 5.294309 146 (A1)--V 1.432838 5.769636 147 (B1)--V 1.510648 5.804835 148 (B2)--V 1.510650 5.804960 149 (A1)--V 1.517584 5.540325 150 (A2)--V 1.528333 5.934410 151 (A1)--V 1.528999 5.711011 152 (B2)--V 1.542502 5.664461 153 (B1)--V 1.542503 5.664423 154 (B2)--V 1.557952 5.513334 155 (B1)--V 1.557959 5.513490 156 (A1)--V 1.632198 5.864640 157 (A2)--V 1.633053 6.019280 158 (A2)--V 1.654306 6.154571 159 (A1)--V 1.679820 5.733849 160 (B2)--V 1.681642 5.554869 161 (B1)--V 1.681648 5.554899 162 (A1)--V 1.723753 5.456903 163 (B1)--V 1.811458 5.343911 164 (B2)--V 1.811470 5.343830 165 (A2)--V 1.830866 5.266448 166 (A2)--V 1.869836 5.162175 167 (B2)--V 1.941310 5.685194 168 (B1)--V 1.941337 5.685265 169 (A1)--V 6.559038 26.422453 170 (B1)--V 6.746235 26.470802 171 (B2)--V 6.746241 26.470803 172 (A1)--V 6.769379 26.447818 173 (A1)--V 7.540907 30.472254 174 (B2)--V 7.638232 30.618681 175 (B1)--V 7.638236 30.618681 176 (A2)--V 7.765942 30.699977 177 (A1)--V 13.689640 44.147539 178 (B1)--V 13.753631 44.198655 179 (B2)--V 13.753640 44.198661 180 (A1)--V 13.783370 44.194040 181 (A1)--V 13.798617 44.208803 182 (A1)--V 13.803110 44.212578 183 (B2)--V 13.830224 44.254597 184 (B1)--V 13.830231 44.254595 185 (A2)--V 13.850736 44.263303 186 (A2)--V 13.853967 44.266301 187 (B1)--V 13.890148 44.287141 188 (B2)--V 13.890149 44.287140 189 (A1)--V 17.172319 55.541089 190 (B2)--V 17.192732 55.552194 191 (B1)--V 17.192747 55.552202 192 (A2)--V 17.224608 55.566523 193 (A1)--V 17.273851 55.631860 194 (A1)--V 17.288000 55.641711 195 (B2)--V 17.298103 55.635620 196 (B1)--V 17.298113 55.635631 197 (A2)--V 17.302873 55.637115 198 (A2)--V 17.310781 55.660656 199 (B2)--V 17.339283 55.672255 200 (B1)--V 17.339300 55.672259 201 (A1)--V 162.689947 420.925978 202 (B1)--V 162.894318 421.153991 203 (B2)--V 162.894323 421.153999 204 (A1)--V 162.910830 421.171879 205 (A1)--V 188.648259 486.664838 206 (B2)--V 188.792603 486.826752 207 (B1)--V 188.792610 486.826760 208 (A2)--V 188.942047 486.992407 Total kinetic energy from orbitals= 2.954432030386D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: frequency analysis for alpha-P4S4 Storage needed: 130786 in NPA, 173770 in NBO ( 917503632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.40171 2 P 1 S Cor( 2S) 1.99958 -7.24699 3 P 1 S Val( 3S) 1.72464 -0.61631 4 P 1 S Ryd( 4S) 0.00350 0.83767 5 P 1 S Ryd( 5S) 0.00001 9.01595 6 P 1 S Ryd( 6S) 0.00000 160.21801 7 P 1 px Cor( 2p) 1.99996 -4.78561 8 P 1 px Val( 3p) 0.74859 -0.20630 9 P 1 px Ryd( 4p) 0.00514 0.33852 10 P 1 px Ryd( 5p) 0.00032 2.26232 11 P 1 px Ryd( 6p) 0.00000 12.79760 12 P 1 py Cor( 2p) 1.99997 -4.78385 13 P 1 py Val( 3p) 1.05392 -0.22311 14 P 1 py Ryd( 4p) 0.00467 0.32966 15 P 1 py Ryd( 5p) 0.00030 2.21820 16 P 1 py Ryd( 6p) 0.00001 12.81002 17 P 1 pz Cor( 2p) 1.99997 -4.78244 18 P 1 pz Val( 3p) 1.16578 -0.22913 19 P 1 pz Ryd( 4p) 0.00571 0.28631 20 P 1 pz Ryd( 5p) 0.00037 2.31626 21 P 1 pz Ryd( 6p) 0.00001 12.79375 22 P 1 dxy Ryd( 3d) 0.00332 0.66767 23 P 1 dxz Ryd( 3d) 0.01025 0.87038 24 P 1 dyz Ryd( 3d) 0.00423 0.67488 25 P 1 dx2y2 Ryd( 3d) 0.00888 0.79521 26 P 1 dz2 Ryd( 3d) 0.00525 0.69771 27 S 2 S Cor( 1S) 2.00000 -87.92411 28 S 2 S Cor( 2S) 1.99967 -8.75671 29 S 2 S Val( 3S) 1.81540 -0.80263 30 S 2 S Ryd( 4S) 0.00128 1.01417 31 S 2 S Ryd( 5S) 0.00001 14.88051 32 S 2 S Ryd( 6S) 0.00000 181.46210 33 S 2 px Cor( 2p) 1.99998 -5.93332 34 S 2 px Val( 3p) 1.56442 -0.29104 35 S 2 px Ryd( 4p) 0.00330 0.26515 36 S 2 px Ryd( 5p) 0.00014 1.92056 37 S 2 px Ryd( 6p) 0.00001 16.88560 38 S 2 py Cor( 2p) 1.99998 -5.93332 39 S 2 py Val( 3p) 1.56438 -0.29104 40 S 2 py Ryd( 4p) 0.00330 0.26514 41 S 2 py Ryd( 5p) 0.00014 1.92057 42 S 2 py Ryd( 6p) 0.00001 16.88560 43 S 2 pz Cor( 2p) 1.99996 -5.93636 44 S 2 pz Val( 3p) 1.27839 -0.27838 45 S 2 pz Ryd( 4p) 0.00545 0.35333 46 S 2 pz Ryd( 5p) 0.00014 1.93955 47 S 2 pz Ryd( 6p) 0.00000 16.88698 48 S 2 dxy Ryd( 3d) 0.00359 0.79604 49 S 2 dxz Ryd( 3d) 0.00490 0.87475 50 S 2 dyz Ryd( 3d) 0.00490 0.87475 51 S 2 dx2y2 Ryd( 3d) 0.00394 0.83148 52 S 2 dz2 Ryd( 3d) 0.00234 0.76437 53 S 3 S Cor( 1S) 2.00000 -87.92411 54 S 3 S Cor( 2S) 1.99967 -8.75671 55 S 3 S Val( 3S) 1.81540 -0.80263 56 S 3 S Ryd( 4S) 0.00128 1.01417 57 S 3 S Ryd( 5S) 0.00001 14.88051 58 S 3 S Ryd( 6S) 0.00000 181.46210 59 S 3 px Cor( 2p) 1.99998 -5.93332 60 S 3 px Val( 3p) 1.56442 -0.29104 61 S 3 px Ryd( 4p) 0.00330 0.26515 62 S 3 px Ryd( 5p) 0.00014 1.92056 63 S 3 px Ryd( 6p) 0.00001 16.88560 64 S 3 py Cor( 2p) 1.99998 -5.93332 65 S 3 py Val( 3p) 1.56438 -0.29104 66 S 3 py Ryd( 4p) 0.00330 0.26514 67 S 3 py Ryd( 5p) 0.00014 1.92057 68 S 3 py Ryd( 6p) 0.00001 16.88560 69 S 3 pz Cor( 2p) 1.99996 -5.93636 70 S 3 pz Val( 3p) 1.27839 -0.27838 71 S 3 pz Ryd( 4p) 0.00545 0.35333 72 S 3 pz Ryd( 5p) 0.00014 1.93955 73 S 3 pz Ryd( 6p) 0.00000 16.88698 74 S 3 dxy Ryd( 3d) 0.00359 0.79604 75 S 3 dxz Ryd( 3d) 0.00490 0.87475 76 S 3 dyz Ryd( 3d) 0.00490 0.87475 77 S 3 dx2y2 Ryd( 3d) 0.00394 0.83148 78 S 3 dz2 Ryd( 3d) 0.00234 0.76437 79 P 4 S Cor( 1S) 2.00000 -76.40171 80 P 4 S Cor( 2S) 1.99958 -7.24698 81 P 4 S Val( 3S) 1.72464 -0.61630 82 P 4 S Ryd( 4S) 0.00350 0.83765 83 P 4 S Ryd( 5S) 0.00001 9.01618 84 P 4 S Ryd( 6S) 0.00000 160.21778 85 P 4 px Cor( 2p) 1.99997 -4.78384 86 P 4 px Val( 3p) 1.05394 -0.22310 87 P 4 px Ryd( 4p) 0.00467 0.32966 88 P 4 px Ryd( 5p) 0.00030 2.21816 89 P 4 px Ryd( 6p) 0.00001 12.81006 90 P 4 py Cor( 2p) 1.99996 -4.78561 91 P 4 py Val( 3p) 0.74857 -0.20630 92 P 4 py Ryd( 4p) 0.00514 0.33853 93 P 4 py Ryd( 5p) 0.00032 2.26230 94 P 4 py Ryd( 6p) 0.00000 12.79762 95 P 4 pz Cor( 2p) 1.99997 -4.78244 96 P 4 pz Val( 3p) 1.16576 -0.22913 97 P 4 pz Ryd( 4p) 0.00571 0.28631 98 P 4 pz Ryd( 5p) 0.00037 2.31624 99 P 4 pz Ryd( 6p) 0.00001 12.79377 100 P 4 dxy Ryd( 3d) 0.00332 0.66767 101 P 4 dxz Ryd( 3d) 0.00423 0.67487 102 P 4 dyz Ryd( 3d) 0.01025 0.87039 103 P 4 dx2y2 Ryd( 3d) 0.00888 0.79522 104 P 4 dz2 Ryd( 3d) 0.00525 0.69771 105 S 5 S Cor( 1S) 2.00000 -87.92411 106 S 5 S Cor( 2S) 1.99967 -8.75671 107 S 5 S Val( 3S) 1.81540 -0.80263 108 S 5 S Ryd( 4S) 0.00128 1.01417 109 S 5 S Ryd( 5S) 0.00001 14.88051 110 S 5 S Ryd( 6S) 0.00000 181.46210 111 S 5 px Cor( 2p) 1.99998 -5.93332 112 S 5 px Val( 3p) 1.56442 -0.29104 113 S 5 px Ryd( 4p) 0.00330 0.26515 114 S 5 px Ryd( 5p) 0.00014 1.92056 115 S 5 px Ryd( 6p) 0.00001 16.88560 116 S 5 py Cor( 2p) 1.99998 -5.93332 117 S 5 py Val( 3p) 1.56438 -0.29104 118 S 5 py Ryd( 4p) 0.00330 0.26514 119 S 5 py Ryd( 5p) 0.00014 1.92057 120 S 5 py Ryd( 6p) 0.00001 16.88560 121 S 5 pz Cor( 2p) 1.99996 -5.93636 122 S 5 pz Val( 3p) 1.27839 -0.27838 123 S 5 pz Ryd( 4p) 0.00545 0.35333 124 S 5 pz Ryd( 5p) 0.00014 1.93955 125 S 5 pz Ryd( 6p) 0.00000 16.88698 126 S 5 dxy Ryd( 3d) 0.00359 0.79604 127 S 5 dxz Ryd( 3d) 0.00490 0.87475 128 S 5 dyz Ryd( 3d) 0.00490 0.87475 129 S 5 dx2y2 Ryd( 3d) 0.00394 0.83148 130 S 5 dz2 Ryd( 3d) 0.00234 0.76437 131 P 6 S Cor( 1S) 2.00000 -76.40171 132 P 6 S Cor( 2S) 1.99958 -7.24699 133 P 6 S Val( 3S) 1.72464 -0.61631 134 P 6 S Ryd( 4S) 0.00350 0.83767 135 P 6 S Ryd( 5S) 0.00001 9.01595 136 P 6 S Ryd( 6S) 0.00000 160.21801 137 P 6 px Cor( 2p) 1.99996 -4.78561 138 P 6 px Val( 3p) 0.74859 -0.20630 139 P 6 px Ryd( 4p) 0.00514 0.33852 140 P 6 px Ryd( 5p) 0.00032 2.26232 141 P 6 px Ryd( 6p) 0.00000 12.79760 142 P 6 py Cor( 2p) 1.99997 -4.78385 143 P 6 py Val( 3p) 1.05392 -0.22311 144 P 6 py Ryd( 4p) 0.00467 0.32966 145 P 6 py Ryd( 5p) 0.00030 2.21820 146 P 6 py Ryd( 6p) 0.00001 12.81002 147 P 6 pz Cor( 2p) 1.99997 -4.78244 148 P 6 pz Val( 3p) 1.16578 -0.22913 149 P 6 pz Ryd( 4p) 0.00571 0.28631 150 P 6 pz Ryd( 5p) 0.00037 2.31626 151 P 6 pz Ryd( 6p) 0.00001 12.79375 152 P 6 dxy Ryd( 3d) 0.00332 0.66767 153 P 6 dxz Ryd( 3d) 0.01025 0.87038 154 P 6 dyz Ryd( 3d) 0.00423 0.67488 155 P 6 dx2y2 Ryd( 3d) 0.00888 0.79521 156 P 6 dz2 Ryd( 3d) 0.00525 0.69771 157 S 7 S Cor( 1S) 2.00000 -87.92411 158 S 7 S Cor( 2S) 1.99967 -8.75671 159 S 7 S Val( 3S) 1.81540 -0.80263 160 S 7 S Ryd( 4S) 0.00128 1.01417 161 S 7 S Ryd( 5S) 0.00001 14.88051 162 S 7 S Ryd( 6S) 0.00000 181.46210 163 S 7 px Cor( 2p) 1.99998 -5.93332 164 S 7 px Val( 3p) 1.56442 -0.29104 165 S 7 px Ryd( 4p) 0.00330 0.26515 166 S 7 px Ryd( 5p) 0.00014 1.92056 167 S 7 px Ryd( 6p) 0.00001 16.88560 168 S 7 py Cor( 2p) 1.99998 -5.93332 169 S 7 py Val( 3p) 1.56438 -0.29104 170 S 7 py Ryd( 4p) 0.00330 0.26514 171 S 7 py Ryd( 5p) 0.00014 1.92057 172 S 7 py Ryd( 6p) 0.00001 16.88560 173 S 7 pz Cor( 2p) 1.99996 -5.93636 174 S 7 pz Val( 3p) 1.27839 -0.27838 175 S 7 pz Ryd( 4p) 0.00545 0.35333 176 S 7 pz Ryd( 5p) 0.00014 1.93955 177 S 7 pz Ryd( 6p) 0.00000 16.88698 178 S 7 dxy Ryd( 3d) 0.00359 0.79604 179 S 7 dxz Ryd( 3d) 0.00490 0.87475 180 S 7 dyz Ryd( 3d) 0.00490 0.87475 181 S 7 dx2y2 Ryd( 3d) 0.00394 0.83148 182 S 7 dz2 Ryd( 3d) 0.00234 0.76437 183 P 8 S Cor( 1S) 2.00000 -76.40171 184 P 8 S Cor( 2S) 1.99958 -7.24698 185 P 8 S Val( 3S) 1.72464 -0.61630 186 P 8 S Ryd( 4S) 0.00350 0.83765 187 P 8 S Ryd( 5S) 0.00001 9.01618 188 P 8 S Ryd( 6S) 0.00000 160.21778 189 P 8 px Cor( 2p) 1.99997 -4.78384 190 P 8 px Val( 3p) 1.05394 -0.22310 191 P 8 px Ryd( 4p) 0.00467 0.32966 192 P 8 px Ryd( 5p) 0.00030 2.21816 193 P 8 px Ryd( 6p) 0.00001 12.81006 194 P 8 py Cor( 2p) 1.99996 -4.78561 195 P 8 py Val( 3p) 0.74857 -0.20630 196 P 8 py Ryd( 4p) 0.00514 0.33853 197 P 8 py Ryd( 5p) 0.00032 2.26230 198 P 8 py Ryd( 6p) 0.00000 12.79762 199 P 8 pz Cor( 2p) 1.99997 -4.78244 200 P 8 pz Val( 3p) 1.16576 -0.22913 201 P 8 pz Ryd( 4p) 0.00571 0.28631 202 P 8 pz Ryd( 5p) 0.00037 2.31624 203 P 8 pz Ryd( 6p) 0.00001 12.79377 204 P 8 dxy Ryd( 3d) 0.00332 0.66767 205 P 8 dxz Ryd( 3d) 0.00423 0.67487 206 P 8 dyz Ryd( 3d) 0.01025 0.87039 207 P 8 dx2y2 Ryd( 3d) 0.00888 0.79522 208 P 8 dz2 Ryd( 3d) 0.00525 0.69771 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.25562 9.99948 4.69292 0.05198 14.74438 S 2 -0.25562 9.99959 6.22258 0.03345 16.25562 S 3 -0.25562 9.99959 6.22258 0.03345 16.25562 P 4 0.25562 9.99948 4.69292 0.05198 14.74438 S 5 -0.25562 9.99959 6.22258 0.03345 16.25562 P 6 0.25562 9.99948 4.69292 0.05198 14.74438 S 7 -0.25562 9.99959 6.22258 0.03345 16.25562 P 8 0.25562 9.99948 4.69292 0.05198 14.74438 ======================================================================= * Total * 0.00000 79.99628 43.66202 0.34170 124.00000 Natural Population -------------------------------------------------------- Core 79.99628 ( 99.9954% of 80) Valence 43.66202 ( 99.2319% of 44) Natural Minimal Basis 123.65830 ( 99.7244% of 124) Natural Rydberg Basis 0.34170 ( 0.2756% of 124) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.72)3p( 2.97)3d( 0.03)4p( 0.02) S 2 [core]3S( 1.82)3p( 4.41)3d( 0.02)4p( 0.01) S 3 [core]3S( 1.82)3p( 4.41)3d( 0.02)4p( 0.01) P 4 [core]3S( 1.72)3p( 2.97)3d( 0.03)4p( 0.02) S 5 [core]3S( 1.82)3p( 4.41)3d( 0.02)4p( 0.01) P 6 [core]3S( 1.72)3p( 2.97)3d( 0.03)4p( 0.02) S 7 [core]3S( 1.82)3p( 4.41)3d( 0.02)4p( 0.01) P 8 [core]3S( 1.72)3p( 2.97)3d( 0.03)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 121.14607 2.85393 40 14 0 8 8 8 0.81 2(2) 1.90 121.26700 2.73300 40 14 0 8 10 6 0.07 3(3) 1.90 121.62580 2.37420 40 13 0 9 9 5 0.07 4(4) 1.90 121.14607 2.85393 40 14 0 8 8 8 0.81 5(5) 1.90 121.26700 2.73300 40 14 0 8 10 6 0.07 6(6) 1.90 121.62580 2.37420 40 13 0 9 9 5 0.07 7(1) 1.80 122.67665 1.32335 40 10 0 12 0 2 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 79.99628 ( 99.995% of 80) Valence Lewis 42.68037 ( 97.001% of 44) ================== ============================ Total Lewis 122.67665 ( 98.933% of 124) ----------------------------------------------------- Valence non-Lewis 1.15743 ( 0.933% of 124) Rydberg non-Lewis 0.16592 ( 0.134% of 124) ================== ============================ Total non-Lewis 1.32335 ( 1.067% of 124) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96679) BD ( 1) P 1 - S 2 ( 40.34%) 0.6352* P 1 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0001 0.6195 0.0086 -0.0035 -0.0001 0.0068 -0.0832 0.0063 -0.0375 -0.0287 ( 59.66%) 0.7724* S 2 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0001 0.2087 0.0237 -0.0046 0.0000 0.0000 -0.6235 0.0435 -0.0005 0.0001 0.0302 -0.0522 0.0234 -0.0303 0.0045 2. (1.96679) BD ( 1) P 1 - S 3 ( 40.34%) 0.6352* P 1 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 0.1177 -0.0407 0.0005 -0.0001 -0.0001 -0.6195 -0.0086 0.0035 0.0001 0.0068 -0.0832 -0.0063 0.0375 0.0287 ( 59.66%) 0.7724* S 3 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 -0.0001 -0.2087 -0.0237 0.0046 0.0000 0.0000 0.6235 -0.0435 0.0005 -0.0001 0.0302 -0.0522 -0.0234 0.0303 -0.0045 3. (1.93439) BD ( 1) P 1 - P 6 ( 50.00%) 0.7071* P 1 s( 7.45%)p12.34( 92.00%)d 0.07( 0.55%) 0.0000 -0.0003 -0.2725 0.0167 -0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9563 -0.0067 -0.0066 0.0008 0.0001 0.0498 0.0531 0.0027 0.0008 0.0000 0.0000 -0.0287 0.0612 0.0308 ( 50.00%) 0.7071* P 6 s( 7.45%)p12.34( 92.00%)d 0.07( 0.55%) 0.0000 -0.0003 -0.2725 0.0167 -0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9563 0.0067 0.0066 -0.0008 0.0001 0.0498 0.0531 0.0027 0.0008 0.0000 0.0000 0.0287 0.0612 0.0308 4. (1.96680) BD ( 1) S 2 - P 4 ( 59.66%) 0.7724* S 2 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 0.0001 0.2086 0.0237 -0.0046 0.0000 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0000 -0.6234 0.0435 -0.0005 0.0001 -0.0302 -0.0234 0.0522 -0.0303 -0.0045 ( 40.34%) 0.6352* P 4 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0001 0.6195 0.0086 -0.0035 -0.0001 -0.0068 -0.0063 0.0832 -0.0375 0.0287 5. (1.96680) BD ( 1) S 3 - P 8 ( 59.66%) 0.7724* S 3 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 0.0001 0.2086 0.0237 -0.0046 0.0000 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0000 0.6234 -0.0435 0.0005 -0.0001 -0.0302 -0.0234 -0.0522 0.0303 0.0045 ( 40.34%) 0.6352* P 8 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0000 -0.7003 0.0517 0.0016 0.0007 -0.0001 -0.6195 -0.0086 0.0035 0.0001 -0.0068 -0.0063 -0.0832 0.0375 -0.0287 6. (1.96680) BD ( 1) P 4 - S 5 ( 40.34%) 0.6352* P 4 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0000 -0.7003 0.0517 0.0016 0.0007 0.0001 0.6195 0.0086 -0.0035 -0.0001 0.0068 -0.0063 -0.0832 -0.0375 0.0287 ( 59.66%) 0.7724* S 5 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 0.0001 0.2086 0.0237 -0.0046 0.0000 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0000 -0.6234 0.0435 -0.0005 0.0001 0.0302 -0.0234 -0.0522 -0.0303 -0.0045 7. (1.93438) BD ( 1) P 4 - P 8 ( 50.00%) 0.7071* P 4 s( 7.45%)p12.35( 92.00%)d 0.07( 0.55%) 0.0000 0.0003 0.2724 -0.0167 0.0017 0.0001 0.0000 0.9563 -0.0067 -0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0498 0.0531 0.0027 0.0008 0.0000 0.0287 0.0000 0.0612 -0.0308 ( 50.00%) 0.7071* P 8 s( 7.45%)p12.35( 92.00%)d 0.07( 0.55%) 0.0000 0.0003 0.2724 -0.0167 0.0017 0.0001 0.0000 -0.9563 0.0067 0.0066 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0498 0.0531 0.0027 0.0008 0.0000 -0.0287 0.0000 0.0612 -0.0308 8. (1.96679) BD ( 1) S 5 - P 6 ( 59.66%) 0.7724* S 5 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0001 0.2087 0.0237 -0.0046 0.0000 0.0000 0.6235 -0.0435 0.0005 -0.0001 0.0302 0.0522 0.0234 0.0303 -0.0045 ( 40.34%) 0.6352* P 6 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 -0.7003 0.0517 0.0016 0.0007 0.0000 -0.1177 0.0407 -0.0005 0.0001 -0.0001 -0.6195 -0.0086 0.0035 0.0001 0.0068 0.0832 0.0063 0.0375 0.0287 9. (1.96679) BD ( 1) P 6 - S 7 ( 40.34%) 0.6352* P 6 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 -0.1177 0.0407 -0.0005 0.0001 -0.0001 -0.6195 -0.0086 0.0035 0.0001 -0.0068 -0.0832 0.0063 0.0375 0.0287 ( 59.66%) 0.7724* S 7 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0001 0.2087 0.0237 -0.0046 0.0000 0.0000 0.6235 -0.0435 0.0005 -0.0001 -0.0302 -0.0522 0.0234 0.0303 -0.0045 10. (1.96680) BD ( 1) S 7 - P 8 ( 59.66%) 0.7724* S 7 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 0.0001 0.2086 0.0237 -0.0046 0.0000 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0000 0.6234 -0.0435 0.0005 -0.0001 0.0302 -0.0234 0.0522 0.0303 0.0045 ( 40.34%) 0.6352* P 8 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0000 0.7003 -0.0517 -0.0016 -0.0007 -0.0001 -0.6195 -0.0086 0.0035 0.0001 0.0068 -0.0063 0.0832 0.0375 -0.0287 11. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99958) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99997) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99967) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99996) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99967) CR ( 2) S 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99996) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99958) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99996) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99997) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99967) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99996) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (2.00000) CR ( 1) P 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99958) CR ( 2) P 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99996) CR ( 3) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99997) CR ( 4) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99997) CR ( 5) P 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (2.00000) CR ( 1) S 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99967) CR ( 2) S 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99998) CR ( 3) S 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99998) CR ( 4) S 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99996) CR ( 5) S 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (2.00000) CR ( 1) P 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99958) CR ( 2) P 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99997) CR ( 3) P 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99996) CR ( 4) P 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99997) CR ( 5) P 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.95006) LP ( 1) P 1 s( 72.96%)p 0.37( 27.01%)d 0.00( 0.03%) 0.0000 0.0000 0.8541 -0.0031 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2178 0.0108 0.0041 -0.0004 0.0001 0.4711 0.0235 0.0062 -0.0012 0.0000 0.0000 -0.0108 0.0007 -0.0152 52. (1.97071) LP ( 1) S 2 s( 76.90%)p 0.30( 23.08%)d 0.00( 0.02%) 0.0000 -0.0001 0.8769 -0.0028 -0.0006 0.0001 -0.0001 -0.3397 -0.0029 -0.0031 0.0006 0.0001 0.3397 0.0029 0.0031 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.0023 0.0023 0.0000 0.0099 53. (1.84854) LP ( 2) S 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6268 0.0188 0.0016 0.0003 0.0001 0.6268 0.0188 0.0016 0.0003 -0.0001 -0.4609 -0.0162 -0.0025 -0.0001 0.0000 -0.0087 0.0087 0.0271 0.0000 54. (1.97071) LP ( 1) S 3 s( 76.90%)p 0.30( 23.08%)d 0.00( 0.02%) 0.0000 -0.0001 0.8769 -0.0028 -0.0006 0.0001 0.0001 0.3397 0.0029 0.0031 -0.0006 0.0001 0.3397 0.0029 0.0031 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0023 0.0023 0.0000 0.0099 55. (1.84854) LP ( 2) S 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6268 -0.0188 -0.0016 -0.0003 0.0001 0.6268 0.0188 0.0016 0.0003 -0.0001 -0.4609 -0.0162 -0.0025 -0.0001 0.0000 0.0087 0.0087 0.0271 0.0000 56. (1.95006) LP ( 1) P 4 s( 72.96%)p 0.37( 27.01%)d 0.00( 0.03%) 0.0000 0.0000 0.8541 -0.0031 -0.0007 0.0000 0.0000 -0.2178 -0.0108 -0.0041 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4711 -0.0235 -0.0062 0.0012 0.0000 -0.0108 0.0000 -0.0007 -0.0152 57. (1.97071) LP ( 1) S 5 s( 76.90%)p 0.30( 23.08%)d 0.00( 0.02%) 0.0000 -0.0001 0.8769 -0.0028 -0.0006 0.0001 -0.0001 -0.3397 -0.0029 -0.0031 0.0006 -0.0001 -0.3397 -0.0029 -0.0031 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0023 -0.0023 0.0000 0.0099 58. (1.84854) LP ( 2) S 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6268 -0.0188 -0.0016 -0.0003 0.0001 0.6268 0.0188 0.0016 0.0003 0.0001 0.4609 0.0162 0.0025 0.0001 0.0000 0.0087 0.0087 -0.0271 0.0000 59. (1.95006) LP ( 1) P 6 s( 72.96%)p 0.37( 27.01%)d 0.00( 0.03%) 0.0000 0.0000 0.8541 -0.0031 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2178 -0.0108 -0.0041 0.0004 0.0001 0.4711 0.0235 0.0062 -0.0012 0.0000 0.0000 0.0108 0.0007 -0.0152 60. (1.97071) LP ( 1) S 7 s( 76.90%)p 0.30( 23.08%)d 0.00( 0.02%) 0.0000 -0.0001 0.8769 -0.0028 -0.0006 0.0001 0.0001 0.3397 0.0029 0.0031 -0.0006 -0.0001 -0.3397 -0.0029 -0.0031 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0023 -0.0023 0.0000 0.0099 61. (1.84854) LP ( 2) S 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6268 0.0188 0.0016 0.0003 0.0001 0.6268 0.0188 0.0016 0.0003 0.0001 0.4609 0.0162 0.0025 0.0001 0.0000 -0.0087 0.0087 -0.0271 0.0000 62. (1.95006) LP ( 1) P 8 s( 72.96%)p 0.37( 27.01%)d 0.00( 0.03%) 0.0000 0.0000 0.8541 -0.0031 -0.0007 0.0000 0.0000 0.2178 0.0108 0.0041 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4711 -0.0235 -0.0062 0.0012 0.0000 0.0108 0.0000 -0.0007 -0.0152 63. (0.00868) RY*( 1) P 1 s( 0.19%)p38.45( 7.34%)d99.99( 92.47%) 0.0000 0.0000 0.0084 0.0428 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0444 0.2461 0.0564 0.0079 0.0000 -0.0353 -0.0798 0.0041 -0.0026 0.0000 0.0000 -0.3537 -0.8473 0.2857 64. (0.00513) RY*( 2) P 1 s( 0.00%)p 1.00( 30.79%)d 2.25( 69.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1249 0.5396 0.0319 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4865 0.6748 0.0000 0.0000 0.0000 65. (0.00461) RY*( 3) P 1 s( 3.63%)p11.42( 41.44%)d15.14( 54.93%) 0.0000 0.0000 0.0061 0.1904 -0.0022 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0384 0.2123 -0.0511 -0.0117 0.0000 0.0021 0.6031 0.0349 -0.0126 0.0000 0.0000 0.4748 0.0029 0.5692 66. (0.00307) RY*( 4) P 1 s( 56.67%)p 0.49( 27.57%)d 0.28( 15.76%) 0.0000 0.0000 0.0014 0.7528 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 0.4406 0.0208 0.0235 0.0000 -0.0103 -0.2796 0.0367 0.0189 0.0000 0.0000 0.2389 -0.0108 -0.3169 67. (0.00284) RY*( 5) P 1 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.4810 -0.1293 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 0.2160 0.0000 0.0000 0.0000 68. (0.00121) RY*( 6) P 1 s( 34.35%)p 1.50( 51.50%)d 0.41( 14.15%) 0.0000 0.0000 -0.0167 0.5858 -0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0440 -0.6544 0.2525 -0.0031 0.0000 0.0641 0.0568 0.1149 0.0210 0.0000 0.0000 -0.2863 0.0466 0.2396 69. (0.00096) RY*( 7) P 1 s( 0.81%)p64.01( 51.64%)d58.94( 47.55%) 0.0000 0.0000 -0.0028 0.0835 0.0324 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.3242 0.0755 -0.0296 0.0000 -0.0359 0.6221 0.1179 -0.0013 0.0000 0.0000 -0.5800 0.1750 -0.3293 70. (0.00075) RY*( 8) P 1 s( 0.00%)p 1.00( 60.75%)d 0.65( 39.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.5397 -0.5604 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2456 -0.5764 0.0000 0.0000 0.0000 71. (0.00037) RY*( 9) P 1 s( 0.04%)p99.99( 86.03%)d99.99( 13.93%) 0.0000 0.0000 0.0023 0.0135 0.0135 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 -0.1243 0.4435 0.0176 0.0000 -0.0196 0.2346 -0.7690 -0.0273 0.0000 0.0000 0.1774 -0.1933 -0.2655 72. (0.00010) RY*(10) P 1 s( 2.35%)p18.30( 42.98%)d23.28( 54.67%) 0.0000 0.0000 -0.0035 -0.0178 0.1520 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 -0.3518 -0.1772 0.0520 0.0000 -0.0276 0.2975 0.4117 -0.1096 0.0000 0.0000 0.3313 -0.4418 -0.4917 73. (0.00006) RY*(11) P 1 s( 4.28%)p21.73( 92.95%)d 0.65( 2.78%) 74. (0.00005) RY*(12) P 1 s( 0.00%)p 1.00( 84.96%)d 0.18( 15.04%) 75. (0.00000) RY*(13) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 76. (0.00000) RY*(14) P 1 s( 0.01%)p99.99( 99.59%)d33.67( 0.40%) 77. (0.00000) RY*(15) P 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 78. (0.00000) RY*(16) P 1 s( 97.45%)p 0.01( 1.13%)d 0.01( 1.42%) 79. (0.00000) RY*(17) P 1 s( 0.15%)p99.99( 98.96%)d 5.89( 0.89%) 80. (0.00367) RY*( 1) S 2 s( 0.00%)p 1.00( 78.80%)d 0.27( 21.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0090 0.6251 -0.0093 -0.0067 0.0000 0.0090 0.6251 -0.0091 -0.0067 0.0000 0.0479 -0.0145 -0.0579 0.0119 0.0004 0.0322 -0.0309 -0.4583 0.0010 81. (0.00360) RY*( 2) S 2 s( 0.51%)p 2.02( 1.03%)d99.99( 98.47%) 0.0000 0.0000 -0.0129 0.0653 0.0254 -0.0019 0.0000 0.0015 -0.0037 -0.0715 -0.0027 0.0000 -0.0015 0.0019 0.0715 0.0028 0.0000 -0.0001 0.0000 0.0001 0.0000 0.3041 0.4857 0.4857 0.0007 0.6484 82. (0.00199) RY*( 3) S 2 s( 0.00%)p 1.00( 70.42%)d 0.42( 29.58%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0388 -0.0318 0.0461 0.0183 0.0000 0.0388 -0.0297 0.0461 0.0183 0.0000 0.0796 0.8289 -0.0213 0.0223 -0.0012 -0.3699 0.3694 -0.1502 0.0008 83. (0.00194) RY*( 4) S 2 s( 11.26%)p 4.19( 47.11%)d 3.70( 41.64%) 0.0000 0.0000 -0.0054 0.3353 0.0104 -0.0020 0.0000 -0.0085 -0.4852 -0.0011 -0.0038 0.0000 0.0083 0.4853 0.0009 0.0038 0.0000 -0.0002 -0.0018 0.0000 -0.0001 -0.5228 -0.0965 -0.0981 0.0003 0.3523 84. (0.00137) RY*( 5) S 2 s( 64.91%)p 0.02( 1.38%)d 0.52( 33.71%) 0.0000 0.0000 -0.0011 0.8054 -0.0200 0.0021 0.0000 -0.0063 -0.0546 0.0540 -0.0312 0.0000 0.0064 0.0546 -0.0540 0.0312 0.0000 0.0000 0.0001 0.0000 0.0000 0.2394 0.1855 0.1855 0.0000 -0.4593 85. (0.00041) RY*( 6) S 2 s( 22.54%)p 1.96( 44.26%)d 1.47( 33.20%) 0.0000 0.0000 -0.0014 0.4707 -0.0615 0.0085 0.0000 -0.0060 0.4626 -0.0584 -0.0607 0.0000 0.0060 -0.4629 0.0586 0.0607 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.1854 -0.2528 -0.2533 -0.0003 0.4117 86. (0.00034) RY*( 7) S 2 s( 0.00%)p 1.00( 37.19%)d 1.69( 62.81%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0138 0.2241 -0.2170 -0.0099 0.0000 -0.0138 0.2236 -0.2169 -0.0098 0.0000 0.0325 -0.2289 0.3512 0.0092 -0.0001 -0.4181 0.4178 0.5281 0.0002 87. (0.00015) RY*( 8) S 2 s( 0.00%)p 1.00( 64.71%)d 0.55( 35.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 0.0180 -0.3694 -0.6024 0.0148 0.0001 -0.3374 0.3373 -0.3540 0.0000 88. (0.00008) RY*( 9) S 2 s( 0.00%)p 1.00( 67.82%)d 0.47( 32.18%) 89. (0.00007) RY*(10) S 2 s( 0.47%)p22.63( 10.54%)d99.99( 89.00%) 90. (0.00001) RY*(11) S 2 s( 0.02%)p99.99( 87.02%)d99.99( 12.96%) 91. (0.00000) RY*(12) S 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 92. (0.00000) RY*(13) S 2 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 93. (0.00000) RY*(14) S 2 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 94. (0.00001) RY*(15) S 2 s( 0.05%)p99.99( 91.69%)d99.99( 8.26%) 95. (0.00000) RY*(16) S 2 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 96. (0.00000) RY*(17) S 2 s( 99.67%)p 0.00( 0.22%)d 0.00( 0.12%) 97. (0.00367) RY*( 1) S 3 s( 0.00%)p 1.00( 78.80%)d 0.27( 21.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0090 -0.6251 0.0093 0.0067 0.0000 0.0090 0.6251 -0.0091 -0.0067 0.0000 0.0479 -0.0145 -0.0579 0.0119 -0.0004 -0.0322 -0.0309 -0.4583 0.0010 98. (0.00360) RY*( 2) S 3 s( 0.51%)p 2.02( 1.03%)d99.99( 98.47%) 0.0000 0.0000 -0.0129 0.0653 0.0254 -0.0019 0.0000 -0.0015 0.0037 0.0715 0.0027 0.0000 -0.0015 0.0019 0.0715 0.0028 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.3041 -0.4857 0.4857 0.0007 0.6484 99. (0.00199) RY*( 3) S 3 s( 0.00%)p 1.00( 70.42%)d 0.42( 29.58%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0388 0.0318 -0.0461 -0.0183 0.0000 0.0388 -0.0297 0.0461 0.0183 0.0000 0.0796 0.8289 -0.0213 0.0223 0.0012 0.3699 0.3694 -0.1502 0.0008 100. (0.00194) RY*( 4) S 3 s( 11.26%)p 4.19( 47.11%)d 3.70( 41.64%) 0.0000 0.0000 -0.0054 0.3353 0.0104 -0.0020 0.0000 0.0085 0.4852 0.0011 0.0038 0.0000 0.0083 0.4853 0.0009 0.0038 0.0000 -0.0002 -0.0018 0.0000 -0.0001 0.5228 0.0965 -0.0981 0.0003 0.3523 101. (0.00137) RY*( 5) S 3 s( 64.91%)p 0.02( 1.38%)d 0.52( 33.71%) 0.0000 0.0000 -0.0011 0.8054 -0.0200 0.0021 0.0000 0.0063 0.0546 -0.0540 0.0312 0.0000 0.0064 0.0546 -0.0540 0.0312 0.0000 0.0000 0.0001 0.0000 0.0000 -0.2394 -0.1855 0.1855 0.0000 -0.4593 102. (0.00041) RY*( 6) S 3 s( 22.54%)p 1.96( 44.26%)d 1.47( 33.20%) 0.0000 0.0000 -0.0014 0.4707 -0.0615 0.0085 0.0000 0.0060 -0.4626 0.0584 0.0607 0.0000 0.0060 -0.4629 0.0586 0.0607 0.0000 0.0000 0.0001 -0.0002 0.0000 0.1854 0.2528 -0.2533 -0.0003 0.4117 103. (0.00034) RY*( 7) S 3 s( 0.00%)p 1.00( 37.19%)d 1.69( 62.81%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0138 -0.2241 0.2170 0.0099 0.0000 -0.0138 0.2236 -0.2169 -0.0098 0.0000 0.0325 -0.2289 0.3512 0.0092 0.0001 0.4181 0.4178 0.5281 0.0002 104. (0.00015) RY*( 8) S 3 s( 0.00%)p 1.00( 64.71%)d 0.55( 35.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1492 0.2265 -0.0002 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 0.0180 -0.3694 -0.6024 0.0148 -0.0001 0.3374 0.3373 -0.3540 0.0000 105. (0.00008) RY*( 9) S 3 s( 0.00%)p 1.00( 67.82%)d 0.47( 32.18%) 106. (0.00007) RY*(10) S 3 s( 0.47%)p22.63( 10.54%)d99.99( 89.00%) 107. (0.00001) RY*(11) S 3 s( 0.02%)p99.99( 87.02%)d99.99( 12.96%) 108. (0.00000) RY*(12) S 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 109. (0.00000) RY*(13) S 3 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 110. (0.00000) RY*(14) S 3 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 111. (0.00001) RY*(15) S 3 s( 0.05%)p99.99( 91.69%)d99.99( 8.26%) 112. (0.00000) RY*(16) S 3 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 113. (0.00000) RY*(17) S 3 s( 99.67%)p 0.00( 0.22%)d 0.00( 0.12%) 114. (0.00868) RY*( 1) P 4 s( 0.19%)p38.58( 7.34%)d99.99( 92.47%) 0.0000 0.0000 0.0084 0.0427 -0.0023 -0.0001 0.0000 -0.0444 -0.2461 -0.0564 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0798 -0.0041 0.0026 0.0000 -0.3537 0.0000 0.8473 0.2857 115. (0.00513) RY*( 2) P 4 s( 0.00%)p 1.00( 30.79%)d 2.25( 69.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1249 -0.5396 -0.0319 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4866 0.0000 0.6748 0.0000 0.0000 116. (0.00461) RY*( 3) P 4 s( 3.63%)p11.43( 41.44%)d15.15( 54.93%) 0.0000 0.0000 0.0061 0.1903 -0.0022 0.0013 0.0000 0.0384 -0.2123 0.0511 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.6031 -0.0350 0.0126 0.0000 0.4747 0.0000 -0.0029 0.5692 117. (0.00307) RY*( 4) P 4 s( 56.67%)p 0.49( 27.57%)d 0.28( 15.76%) 0.0000 0.0000 0.0014 0.7528 0.0007 0.0006 0.0000 -0.0244 -0.4406 -0.0208 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2796 -0.0367 -0.0189 0.0000 0.2389 0.0000 0.0109 -0.3168 118. (0.00284) RY*( 5) P 4 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0527 -0.4810 0.1293 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 0.0000 0.2160 0.0000 0.0000 119. (0.00121) RY*( 6) P 4 s( 34.35%)p 1.50( 51.50%)d 0.41( 14.15%) 0.0000 0.0000 -0.0167 0.5858 -0.0027 0.0012 0.0000 0.0440 0.6544 -0.2526 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0641 -0.0569 -0.1149 -0.0210 0.0000 -0.2864 0.0000 -0.0466 0.2395 120. (0.00096) RY*( 7) P 4 s( 0.81%)p64.09( 51.64%)d59.01( 47.55%) 0.0000 0.0000 -0.0028 0.0835 0.0324 -0.0053 0.0000 0.0504 -0.3242 -0.0755 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0359 -0.6221 -0.1179 0.0013 0.0000 -0.5800 0.0000 -0.1749 -0.3293 121. (0.00075) RY*( 8) P 4 s( 0.00%)p 1.00( 60.74%)d 0.65( 39.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.5397 -0.5603 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 0.0000 0.5764 0.0000 0.0000 122. (0.00037) RY*( 9) P 4 s( 0.04%)p99.99( 86.04%)d99.99( 13.93%) 0.0000 0.0000 0.0023 0.0135 0.0135 0.0008 0.0000 -0.0190 0.1243 -0.4434 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 -0.2346 0.7691 0.0273 0.0000 0.1774 0.0000 0.1932 -0.2655 123. (0.00010) RY*(10) P 4 s( 2.35%)p18.29( 42.97%)d23.27( 54.68%) 0.0000 0.0000 -0.0035 -0.0177 0.1521 0.0067 0.0000 -0.0338 0.3519 0.1774 -0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 -0.2975 -0.4115 0.1096 0.0000 0.3313 0.0000 0.4418 -0.4918 124. (0.00006) RY*(11) P 4 s( 4.28%)p21.72( 92.94%)d 0.65( 2.78%) 125. (0.00005) RY*(12) P 4 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 126. (0.00000) RY*(13) P 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00000) RY*(14) P 4 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 128. (0.00000) RY*(15) P 4 s( 0.01%)p99.99( 99.59%)d33.68( 0.40%) 129. (0.00000) RY*(16) P 4 s( 97.45%)p 0.01( 1.13%)d 0.01( 1.42%) 130. (0.00000) RY*(17) P 4 s( 0.15%)p99.99( 98.96%)d 5.89( 0.89%) 131. (0.00367) RY*( 1) S 5 s( 0.00%)p 1.00( 78.80%)d 0.27( 21.20%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0090 -0.6251 0.0093 0.0067 0.0000 0.0090 0.6251 -0.0091 -0.0067 0.0000 -0.0479 0.0145 0.0579 -0.0119 0.0004 -0.0322 -0.0309 0.4583 -0.0010 132. (0.00360) RY*( 2) S 5 s( 0.51%)p 2.02( 1.03%)d99.99( 98.47%) 0.0000 0.0000 -0.0129 0.0653 0.0254 -0.0019 0.0000 0.0015 -0.0037 -0.0715 -0.0027 0.0000 0.0015 -0.0019 -0.0715 -0.0028 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.3041 0.4857 -0.4857 0.0007 0.6484 133. (0.00199) RY*( 3) S 5 s( 0.00%)p 1.00( 70.42%)d 0.42( 29.58%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0388 -0.0318 0.0461 0.0183 0.0000 -0.0388 0.0297 -0.0461 -0.0183 0.0000 0.0796 0.8289 -0.0213 0.0223 0.0012 -0.3699 -0.3694 -0.1502 0.0008 134. (0.00194) RY*( 4) S 5 s( 11.26%)p 4.19( 47.11%)d 3.70( 41.64%) 0.0000 0.0000 -0.0054 0.3353 0.0104 -0.0020 0.0000 -0.0085 -0.4852 -0.0011 -0.0038 0.0000 -0.0083 -0.4853 -0.0009 -0.0038 0.0000 -0.0002 -0.0018 0.0000 -0.0001 0.5228 -0.0965 0.0981 0.0003 0.3523 135. (0.00137) RY*( 5) S 5 s( 64.91%)p 0.02( 1.38%)d 0.52( 33.71%) 0.0000 0.0000 -0.0011 0.8054 -0.0200 0.0021 0.0000 -0.0063 -0.0546 0.0540 -0.0312 0.0000 -0.0064 -0.0546 0.0540 -0.0312 0.0000 0.0000 0.0001 0.0000 0.0000 -0.2394 0.1855 -0.1855 0.0000 -0.4593 136. (0.00041) RY*( 6) S 5 s( 22.54%)p 1.96( 44.26%)d 1.47( 33.20%) 0.0000 0.0000 -0.0014 0.4707 -0.0615 0.0085 0.0000 -0.0060 0.4626 -0.0584 -0.0607 0.0000 -0.0060 0.4629 -0.0586 -0.0607 0.0000 0.0000 0.0001 -0.0002 0.0000 0.1854 -0.2528 0.2533 -0.0003 0.4117 137. (0.00034) RY*( 7) S 5 s( 0.00%)p 1.00( 37.19%)d 1.69( 62.81%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0138 0.2241 -0.2170 -0.0099 0.0000 0.0138 -0.2236 0.2169 0.0098 0.0000 0.0325 -0.2289 0.3512 0.0092 0.0001 -0.4181 -0.4178 0.5281 0.0002 138. (0.00015) RY*( 8) S 5 s( 0.00%)p 1.00( 64.71%)d 0.55( 35.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1492 0.2265 -0.0002 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 -0.0180 0.3694 0.6024 -0.0148 0.0001 0.3374 0.3373 0.3540 0.0000 139. (0.00008) RY*( 9) S 5 s( 0.00%)p 1.00( 67.82%)d 0.47( 32.18%) 140. (0.00007) RY*(10) S 5 s( 0.47%)p22.63( 10.54%)d99.99( 89.00%) 141. (0.00001) RY*(11) S 5 s( 0.02%)p99.99( 87.02%)d99.99( 12.96%) 142. (0.00000) RY*(12) S 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 143. (0.00000) RY*(13) S 5 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 144. (0.00000) RY*(14) S 5 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 145. (0.00001) RY*(15) S 5 s( 0.05%)p99.99( 91.69%)d99.99( 8.26%) 146. (0.00000) RY*(16) S 5 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 147. (0.00000) RY*(17) S 5 s( 99.67%)p 0.00( 0.22%)d 0.00( 0.12%) 148. (0.00868) RY*( 1) P 6 s( 0.19%)p38.45( 7.34%)d99.99( 92.47%) 0.0000 0.0000 0.0084 0.0428 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.2461 -0.0564 -0.0079 0.0000 -0.0353 -0.0798 0.0041 -0.0026 0.0000 0.0000 0.3537 -0.8473 0.2857 149. (0.00513) RY*( 2) P 6 s( 0.00%)p 1.00( 30.79%)d 2.25( 69.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1249 0.5396 0.0319 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4865 0.6748 0.0000 0.0000 0.0000 150. (0.00461) RY*( 3) P 6 s( 3.63%)p11.42( 41.44%)d15.14( 54.93%) 0.0000 0.0000 0.0061 0.1904 -0.0022 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0384 -0.2123 0.0511 0.0117 0.0000 0.0021 0.6031 0.0349 -0.0126 0.0000 0.0000 -0.4748 0.0029 0.5692 151. (0.00307) RY*( 4) P 6 s( 56.67%)p 0.49( 27.57%)d 0.28( 15.76%) 0.0000 0.0000 0.0014 0.7528 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 -0.4406 -0.0208 -0.0235 0.0000 -0.0103 -0.2796 0.0367 0.0189 0.0000 0.0000 -0.2389 -0.0108 -0.3169 152. (0.00284) RY*( 5) P 6 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0527 -0.4810 0.1293 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 -0.2160 0.0000 0.0000 0.0000 153. (0.00121) RY*( 6) P 6 s( 34.35%)p 1.50( 51.50%)d 0.41( 14.15%) 0.0000 0.0000 -0.0167 0.5858 -0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0440 0.6544 -0.2525 0.0031 0.0000 0.0641 0.0568 0.1149 0.0210 0.0000 0.0000 0.2863 0.0466 0.2396 154. (0.00096) RY*( 7) P 6 s( 0.81%)p64.01( 51.64%)d58.94( 47.55%) 0.0000 0.0000 -0.0028 0.0835 0.0324 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0504 -0.3242 -0.0755 0.0296 0.0000 -0.0359 0.6221 0.1179 -0.0013 0.0000 0.0000 0.5800 0.1750 -0.3293 155. (0.00075) RY*( 8) P 6 s( 0.00%)p 1.00( 60.75%)d 0.65( 39.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 0.5397 -0.5604 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 -0.5764 0.0000 0.0000 0.0000 156. (0.00037) RY*( 9) P 6 s( 0.04%)p99.99( 86.03%)d99.99( 13.93%) 0.0000 0.0000 0.0023 0.0135 0.0135 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.1243 -0.4435 -0.0176 0.0000 -0.0196 0.2346 -0.7690 -0.0273 0.0000 0.0000 -0.1774 -0.1933 -0.2655 157. (0.00010) RY*(10) P 6 s( 2.35%)p18.30( 42.98%)d23.28( 54.67%) 0.0000 0.0000 -0.0035 -0.0178 0.1520 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 0.3518 0.1772 -0.0520 0.0000 -0.0276 0.2975 0.4117 -0.1096 0.0000 0.0000 -0.3313 -0.4418 -0.4917 158. (0.00006) RY*(11) P 6 s( 4.28%)p21.73( 92.95%)d 0.65( 2.78%) 159. (0.00005) RY*(12) P 6 s( 0.00%)p 1.00( 84.96%)d 0.18( 15.04%) 160. (0.00000) RY*(13) P 6 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 161. (0.00000) RY*(14) P 6 s( 0.01%)p99.99( 99.59%)d33.67( 0.40%) 162. (0.00000) RY*(15) P 6 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 163. (0.00000) RY*(16) P 6 s( 97.45%)p 0.01( 1.13%)d 0.01( 1.42%) 164. (0.00000) RY*(17) P 6 s( 0.15%)p99.99( 98.96%)d 5.89( 0.89%) 165. (0.00367) RY*( 1) S 7 s( 0.00%)p 1.00( 78.80%)d 0.27( 21.20%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0090 0.6251 -0.0093 -0.0067 0.0000 0.0090 0.6251 -0.0091 -0.0067 0.0000 -0.0479 0.0145 0.0579 -0.0119 -0.0004 0.0322 -0.0309 0.4583 -0.0010 166. (0.00360) RY*( 2) S 7 s( 0.51%)p 2.02( 1.03%)d99.99( 98.47%) 0.0000 0.0000 -0.0129 0.0653 0.0254 -0.0019 0.0000 -0.0015 0.0037 0.0715 0.0027 0.0000 0.0015 -0.0019 -0.0715 -0.0028 0.0000 -0.0001 0.0000 0.0001 0.0000 0.3041 -0.4857 -0.4857 0.0007 0.6484 167. (0.00199) RY*( 3) S 7 s( 0.00%)p 1.00( 70.42%)d 0.42( 29.58%) 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0388 0.0318 -0.0461 -0.0183 0.0000 -0.0388 0.0297 -0.0461 -0.0183 0.0000 0.0796 0.8289 -0.0213 0.0223 -0.0012 0.3699 -0.3694 -0.1502 0.0008 168. (0.00194) RY*( 4) S 7 s( 11.26%)p 4.19( 47.11%)d 3.70( 41.64%) 0.0000 0.0000 -0.0054 0.3353 0.0104 -0.0020 0.0000 0.0085 0.4852 0.0011 0.0038 0.0000 -0.0083 -0.4853 -0.0009 -0.0038 0.0000 -0.0002 -0.0018 0.0000 -0.0001 -0.5228 0.0965 0.0981 0.0003 0.3523 169. (0.00137) RY*( 5) S 7 s( 64.91%)p 0.02( 1.38%)d 0.52( 33.71%) 0.0000 0.0000 -0.0011 0.8054 -0.0200 0.0021 0.0000 0.0063 0.0546 -0.0540 0.0312 0.0000 -0.0064 -0.0546 0.0540 -0.0312 0.0000 0.0000 0.0001 0.0000 0.0000 0.2394 -0.1855 -0.1855 0.0000 -0.4593 170. (0.00041) RY*( 6) S 7 s( 22.54%)p 1.96( 44.26%)d 1.47( 33.20%) 0.0000 0.0000 -0.0014 0.4707 -0.0615 0.0085 0.0000 0.0060 -0.4626 0.0584 0.0607 0.0000 -0.0060 0.4629 -0.0586 -0.0607 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.1854 0.2528 0.2533 -0.0003 0.4117 171. (0.00034) RY*( 7) S 7 s( 0.00%)p 1.00( 37.19%)d 1.69( 62.81%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0138 -0.2241 0.2170 0.0099 0.0000 0.0138 -0.2236 0.2169 0.0098 0.0000 0.0325 -0.2289 0.3512 0.0092 -0.0001 0.4181 -0.4178 0.5281 0.0002 172. (0.00015) RY*( 8) S 7 s( 0.00%)p 1.00( 64.71%)d 0.55( 35.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 0.0087 -0.1492 -0.2265 0.0002 0.0000 -0.0180 0.3694 0.6024 -0.0148 -0.0001 -0.3374 0.3373 0.3540 0.0000 173. (0.00008) RY*( 9) S 7 s( 0.00%)p 1.00( 67.82%)d 0.47( 32.18%) 174. (0.00007) RY*(10) S 7 s( 0.47%)p22.63( 10.54%)d99.99( 89.00%) 175. (0.00001) RY*(11) S 7 s( 0.02%)p99.99( 87.02%)d99.99( 12.96%) 176. (0.00000) RY*(12) S 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 177. (0.00000) RY*(13) S 7 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 178. (0.00000) RY*(14) S 7 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 179. (0.00001) RY*(15) S 7 s( 0.05%)p99.99( 91.69%)d99.99( 8.26%) 180. (0.00000) RY*(16) S 7 s( 0.31%)p99.99( 99.63%)d 0.18( 0.06%) 181. (0.00000) RY*(17) S 7 s( 99.67%)p 0.00( 0.22%)d 0.00( 0.12%) 182. (0.00868) RY*( 1) P 8 s( 0.19%)p38.58( 7.34%)d99.99( 92.47%) 0.0000 0.0000 0.0084 0.0427 -0.0023 -0.0001 0.0000 0.0444 0.2461 0.0564 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0798 -0.0041 0.0026 0.0000 0.3537 0.0000 0.8473 0.2857 183. (0.00513) RY*( 2) P 8 s( 0.00%)p 1.00( 30.79%)d 2.25( 69.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1249 -0.5396 -0.0319 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.4866 0.0000 0.6748 0.0000 0.0000 184. (0.00461) RY*( 3) P 8 s( 3.63%)p11.43( 41.44%)d15.15( 54.93%) 0.0000 0.0000 0.0061 0.1903 -0.0022 0.0013 0.0000 -0.0384 0.2123 -0.0511 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.6031 -0.0350 0.0126 0.0000 -0.4747 0.0000 -0.0029 0.5692 185. (0.00307) RY*( 4) P 8 s( 56.67%)p 0.49( 27.57%)d 0.28( 15.76%) 0.0000 0.0000 0.0014 0.7528 0.0007 0.0006 0.0000 0.0244 0.4406 0.0208 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.2796 -0.0367 -0.0189 0.0000 -0.2389 0.0000 0.0109 -0.3168 186. (0.00284) RY*( 5) P 8 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.4810 -0.1293 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.8382 0.0000 -0.2160 0.0000 0.0000 187. (0.00121) RY*( 6) P 8 s( 34.35%)p 1.50( 51.50%)d 0.41( 14.15%) 0.0000 0.0000 -0.0167 0.5858 -0.0027 0.0012 0.0000 -0.0440 -0.6544 0.2526 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0641 -0.0569 -0.1149 -0.0210 0.0000 0.2864 0.0000 -0.0466 0.2395 188. (0.00096) RY*( 7) P 8 s( 0.81%)p64.09( 51.64%)d59.01( 47.55%) 0.0000 0.0000 -0.0028 0.0835 0.0324 -0.0053 0.0000 -0.0504 0.3242 0.0755 -0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0359 -0.6221 -0.1179 0.0013 0.0000 0.5800 0.0000 -0.1749 -0.3293 189. (0.00075) RY*( 8) P 8 s( 0.00%)p 1.00( 60.74%)d 0.65( 39.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.5397 -0.5603 -0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2456 0.0000 0.5764 0.0000 0.0000 190. (0.00037) RY*( 9) P 8 s( 0.04%)p99.99( 86.04%)d99.99( 13.93%) 0.0000 0.0000 0.0023 0.0135 0.0135 0.0008 0.0000 0.0190 -0.1243 0.4434 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 -0.2346 0.7691 0.0273 0.0000 -0.1774 0.0000 0.1932 -0.2655 191. (0.00010) RY*(10) P 8 s( 2.35%)p18.29( 42.97%)d23.27( 54.68%) 0.0000 0.0000 -0.0035 -0.0177 0.1521 0.0067 0.0000 0.0338 -0.3519 -0.1774 0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 -0.2975 -0.4115 0.1096 0.0000 -0.3313 0.0000 0.4418 -0.4918 192. (0.00006) RY*(11) P 8 s( 4.28%)p21.72( 92.94%)d 0.65( 2.78%) 193. (0.00005) RY*(12) P 8 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 194. (0.00000) RY*(13) P 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 195. (0.00000) RY*(14) P 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 196. (0.00000) RY*(15) P 8 s( 0.01%)p99.99( 99.59%)d33.68( 0.40%) 197. (0.00000) RY*(16) P 8 s( 97.45%)p 0.01( 1.13%)d 0.01( 1.42%) 198. (0.00000) RY*(17) P 8 s( 0.15%)p99.99( 98.96%)d 5.89( 0.89%) 199. (0.09476) BD*( 1) P 1 - S 2 ( 59.66%) 0.7724* P 1 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0001 0.6195 0.0086 -0.0035 -0.0001 0.0068 -0.0832 0.0063 -0.0375 -0.0287 ( 40.34%) -0.6352* S 2 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0001 0.2087 0.0237 -0.0046 0.0000 0.0000 -0.6235 0.0435 -0.0005 0.0001 0.0302 -0.0522 0.0234 -0.0303 0.0045 200. (0.09476) BD*( 1) P 1 - S 3 ( 59.66%) 0.7724* P 1 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 0.1177 -0.0407 0.0005 -0.0001 -0.0001 -0.6195 -0.0086 0.0035 0.0001 0.0068 -0.0832 -0.0063 0.0375 0.0287 ( 40.34%) -0.6352* S 3 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 -0.0001 -0.2087 -0.0237 0.0046 0.0000 0.0000 0.6235 -0.0435 0.0005 -0.0001 0.0302 -0.0522 -0.0234 0.0303 -0.0045 201. (0.19967) BD*( 1) P 1 - P 6 ( 50.00%) 0.7071* P 1 s( 7.45%)p12.34( 92.00%)d 0.07( 0.55%) 0.0000 0.0003 0.2725 -0.0167 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9563 0.0067 0.0066 -0.0008 -0.0001 -0.0498 -0.0531 -0.0027 -0.0008 0.0000 0.0000 0.0287 -0.0612 -0.0308 ( 50.00%) -0.7071* P 6 s( 7.45%)p12.34( 92.00%)d 0.07( 0.55%) 0.0000 0.0003 0.2725 -0.0167 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9563 -0.0067 -0.0066 0.0008 -0.0001 -0.0498 -0.0531 -0.0027 -0.0008 0.0000 0.0000 -0.0287 -0.0612 -0.0308 202. (0.09475) BD*( 1) S 2 - P 4 ( 40.34%) 0.6352* S 2 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 -0.0001 -0.2086 -0.0237 0.0046 0.0000 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0000 0.6234 -0.0435 0.0005 -0.0001 0.0302 0.0234 -0.0522 0.0303 0.0045 ( 59.66%) -0.7724* P 4 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 0.1177 -0.0407 0.0005 -0.0001 0.0000 -0.7003 0.0517 0.0016 0.0007 -0.0001 -0.6195 -0.0086 0.0035 0.0001 0.0068 0.0063 -0.0832 0.0375 -0.0287 203. (0.09475) BD*( 1) S 3 - P 8 ( 40.34%) 0.6352* S 3 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.2086 -0.0237 0.0046 0.0000 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0000 -0.6234 0.0435 -0.0005 0.0001 0.0302 0.0234 0.0522 -0.0303 -0.0045 ( 59.66%) -0.7724* P 8 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.1177 -0.0407 0.0005 -0.0001 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0001 0.6195 0.0086 -0.0035 -0.0001 0.0068 0.0063 0.0832 -0.0375 0.0287 204. (0.09475) BD*( 1) P 4 - S 5 ( 59.66%) 0.7724* P 4 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 -0.1177 0.0407 -0.0005 0.0001 0.0000 -0.7003 0.0517 0.0016 0.0007 0.0001 0.6195 0.0086 -0.0035 -0.0001 0.0068 -0.0063 -0.0832 -0.0375 0.0287 ( 40.34%) -0.6352* S 5 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 0.0001 0.2086 0.0237 -0.0046 0.0000 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0000 -0.6234 0.0435 -0.0005 0.0001 0.0302 -0.0234 -0.0522 -0.0303 -0.0045 205. (0.19971) BD*( 1) P 4 - P 8 ( 50.00%) 0.7071* P 4 s( 7.45%)p12.35( 92.00%)d 0.07( 0.55%) 0.0000 -0.0003 -0.2724 0.0167 -0.0017 -0.0001 0.0000 -0.9563 0.0067 0.0066 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0498 -0.0531 -0.0027 -0.0008 0.0000 -0.0287 0.0000 -0.0612 0.0308 ( 50.00%) -0.7071* P 8 s( 7.45%)p12.35( 92.00%)d 0.07( 0.55%) 0.0000 -0.0003 -0.2724 0.0167 -0.0017 -0.0001 0.0000 0.9563 -0.0067 -0.0066 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0498 -0.0531 -0.0027 -0.0008 0.0000 0.0287 0.0000 -0.0612 0.0308 206. (0.09476) BD*( 1) S 5 - P 6 ( 40.34%) 0.6352* S 5 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 -0.0001 -0.3395 -0.0084 -0.0011 0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 -0.0001 -0.2087 -0.0237 0.0046 0.0000 0.0000 -0.6235 0.0435 -0.0005 0.0001 -0.0302 -0.0522 -0.0234 -0.0303 0.0045 ( 59.66%) -0.7724* P 6 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 -0.0002 -0.3129 -0.0222 -0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 0.1177 -0.0407 0.0005 -0.0001 0.0001 0.6195 0.0086 -0.0035 -0.0001 -0.0068 -0.0832 -0.0063 -0.0375 -0.0287 207. (0.09476) BD*( 1) P 6 - S 7 ( 59.66%) 0.7724* P 6 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.7003 -0.0517 -0.0016 -0.0007 0.0000 -0.1177 0.0407 -0.0005 0.0001 -0.0001 -0.6195 -0.0086 0.0035 0.0001 -0.0068 -0.0832 0.0063 0.0375 0.0287 ( 40.34%) -0.6352* S 7 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.6668 0.0133 0.0036 0.0003 0.0001 0.2087 0.0237 -0.0046 0.0000 0.0000 0.6235 -0.0435 0.0005 -0.0001 -0.0302 -0.0522 0.0234 0.0303 -0.0045 208. (0.09475) BD*( 1) S 7 - P 8 ( 40.34%) 0.6352* S 7 s( 11.53%)p 7.63( 87.95%)d 0.04( 0.51%) 0.0000 0.0001 0.3395 0.0084 0.0011 -0.0001 -0.0001 -0.2086 -0.0237 0.0046 0.0000 0.0001 0.6668 -0.0133 -0.0036 -0.0003 0.0000 -0.6234 0.0435 -0.0005 0.0001 -0.0302 0.0234 -0.0522 -0.0303 -0.0045 ( 59.66%) -0.7724* P 8 s( 9.84%)p 9.07( 89.24%)d 0.09( 0.92%) 0.0000 0.0002 0.3129 0.0222 0.0008 0.0000 0.0000 0.1177 -0.0407 0.0005 -0.0001 0.0000 -0.7003 0.0517 0.0016 0.0007 0.0001 0.6195 0.0086 -0.0035 -0.0001 -0.0068 0.0063 -0.0832 -0.0375 0.0287 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - S 2 130.6 166.8 133.8 173.2 5.8 49.9 340.7 4.7 2. BD ( 1) P 1 - S 3 130.6 13.2 133.8 6.8 5.8 49.9 199.3 4.7 3. BD ( 1) P 1 - P 6 90.0 270.0 96.4 270.0 6.4 96.4 90.0 6.4 4. BD ( 1) S 2 - P 4 130.6 283.2 130.1 289.3 4.7 46.2 96.8 5.8 5. BD ( 1) S 3 - P 8 130.6 256.8 130.1 250.7 4.7 46.2 83.2 5.8 6. BD ( 1) P 4 - S 5 49.4 256.8 46.2 263.2 5.8 130.1 70.7 4.7 7. BD ( 1) P 4 - P 8 90.0 0.0 83.6 0.0 6.4 83.6 180.0 6.4 8. BD ( 1) S 5 - P 6 49.4 13.2 49.9 19.3 4.7 133.8 186.8 5.8 9. BD ( 1) P 6 - S 7 130.6 346.8 133.8 353.2 5.8 49.9 160.7 4.7 10. BD ( 1) S 7 - P 8 130.6 103.2 130.1 109.3 4.7 46.2 276.8 5.8 51. LP ( 1) P 1 -- -- 24.9 90.0 -- -- -- -- 53. LP ( 2) S 2 -- -- 117.6 45.0 -- -- -- -- 55. LP ( 2) S 3 -- -- 117.6 135.0 -- -- -- -- 56. LP ( 1) P 4 -- -- 155.1 180.0 -- -- -- -- 58. LP ( 2) S 5 -- -- 62.4 135.0 -- -- -- -- 59. LP ( 1) P 6 -- -- 24.9 270.0 -- -- -- -- 61. LP ( 2) S 7 -- -- 62.4 45.0 -- -- -- -- 62. LP ( 1) P 8 -- -- 155.1 0.0 -- -- -- -- 201. BD*( 1) P 1 - P 6 90.0 270.0 96.4 270.0 6.4 96.4 90.0 6.4 205. BD*( 1) P 4 - P 8 90.0 0.0 83.6 0.0 6.4 83.6 180.0 6.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - S 2 /116. RY*( 3) P 4 0.62 1.09 0.023 1. BD ( 1) P 1 - S 2 /200. BD*( 1) P 1 - S 3 0.91 0.57 0.021 2. BD ( 1) P 1 - S 3 /184. RY*( 3) P 8 0.62 1.09 0.023 2. BD ( 1) P 1 - S 3 /199. BD*( 1) P 1 - S 2 0.91 0.57 0.021 3. BD ( 1) P 1 - P 6 /199. BD*( 1) P 1 - S 2 1.30 0.45 0.022 3. BD ( 1) P 1 - P 6 /200. BD*( 1) P 1 - S 3 1.30 0.45 0.022 3. BD ( 1) P 1 - P 6 /206. BD*( 1) S 5 - P 6 1.30 0.45 0.022 3. BD ( 1) P 1 - P 6 /207. BD*( 1) P 6 - S 7 1.30 0.45 0.022 4. BD ( 1) S 2 - P 4 / 65. RY*( 3) P 1 0.62 1.09 0.023 4. BD ( 1) S 2 - P 4 /204. BD*( 1) P 4 - S 5 0.91 0.57 0.021 5. BD ( 1) S 3 - P 8 / 65. RY*( 3) P 1 0.62 1.09 0.023 5. BD ( 1) S 3 - P 8 /208. BD*( 1) S 7 - P 8 0.91 0.57 0.021 6. BD ( 1) P 4 - S 5 /150. RY*( 3) P 6 0.62 1.09 0.023 6. BD ( 1) P 4 - S 5 /202. BD*( 1) S 2 - P 4 0.91 0.57 0.021 7. BD ( 1) P 4 - P 8 /202. BD*( 1) S 2 - P 4 1.30 0.45 0.022 7. BD ( 1) P 4 - P 8 /203. BD*( 1) S 3 - P 8 1.30 0.45 0.022 7. BD ( 1) P 4 - P 8 /204. BD*( 1) P 4 - S 5 1.30 0.45 0.022 7. BD ( 1) P 4 - P 8 /208. BD*( 1) S 7 - P 8 1.30 0.45 0.022 8. BD ( 1) S 5 - P 6 /116. RY*( 3) P 4 0.62 1.09 0.023 8. BD ( 1) S 5 - P 6 /207. BD*( 1) P 6 - S 7 0.91 0.57 0.021 9. BD ( 1) P 6 - S 7 /184. RY*( 3) P 8 0.62 1.09 0.023 9. BD ( 1) P 6 - S 7 /206. BD*( 1) S 5 - P 6 0.91 0.57 0.021 10. BD ( 1) S 7 - P 8 /150. RY*( 3) P 6 0.62 1.09 0.023 10. BD ( 1) S 7 - P 8 /203. BD*( 1) S 3 - P 8 0.91 0.57 0.021 51. LP ( 1) P 1 /202. BD*( 1) S 2 - P 4 1.77 0.53 0.028 51. LP ( 1) P 1 /203. BD*( 1) S 3 - P 8 1.77 0.53 0.028 52. LP ( 1) S 2 / 67. RY*( 5) P 1 0.52 1.34 0.024 52. LP ( 1) S 2 /118. RY*( 5) P 4 0.52 1.34 0.024 52. LP ( 1) S 2 /201. BD*( 1) P 1 - P 6 0.96 0.65 0.023 52. LP ( 1) S 2 /205. BD*( 1) P 4 - P 8 0.96 0.65 0.023 53. LP ( 2) S 2 / 63. RY*( 1) P 1 1.23 0.95 0.032 53. LP ( 2) S 2 /114. RY*( 1) P 4 1.23 0.95 0.032 53. LP ( 2) S 2 /200. BD*( 1) P 1 - S 3 4.96 0.29 0.035 53. LP ( 2) S 2 /201. BD*( 1) P 1 - P 6 3.31 0.24 0.026 53. LP ( 2) S 2 /204. BD*( 1) P 4 - S 5 4.96 0.29 0.035 53. LP ( 2) S 2 /205. BD*( 1) P 4 - P 8 3.31 0.24 0.026 54. LP ( 1) S 3 / 67. RY*( 5) P 1 0.52 1.34 0.024 54. LP ( 1) S 3 /186. RY*( 5) P 8 0.52 1.34 0.024 54. LP ( 1) S 3 /201. BD*( 1) P 1 - P 6 0.96 0.65 0.023 54. LP ( 1) S 3 /205. BD*( 1) P 4 - P 8 0.96 0.65 0.023 55. LP ( 2) S 3 / 63. RY*( 1) P 1 1.23 0.95 0.032 55. LP ( 2) S 3 /182. RY*( 1) P 8 1.23 0.95 0.032 55. LP ( 2) S 3 /199. BD*( 1) P 1 - S 2 4.96 0.29 0.035 55. LP ( 2) S 3 /201. BD*( 1) P 1 - P 6 3.31 0.24 0.026 55. LP ( 2) S 3 /205. BD*( 1) P 4 - P 8 3.31 0.24 0.026 55. LP ( 2) S 3 /208. BD*( 1) S 7 - P 8 4.96 0.29 0.035 56. LP ( 1) P 4 /199. BD*( 1) P 1 - S 2 1.77 0.53 0.028 56. LP ( 1) P 4 /206. BD*( 1) S 5 - P 6 1.77 0.53 0.028 57. LP ( 1) S 5 /118. RY*( 5) P 4 0.52 1.34 0.024 57. LP ( 1) S 5 /152. RY*( 5) P 6 0.52 1.34 0.024 57. LP ( 1) S 5 /201. BD*( 1) P 1 - P 6 0.96 0.65 0.023 57. LP ( 1) S 5 /205. BD*( 1) P 4 - P 8 0.96 0.65 0.023 58. LP ( 2) S 5 /114. RY*( 1) P 4 1.23 0.95 0.032 58. LP ( 2) S 5 /148. RY*( 1) P 6 1.23 0.95 0.032 58. LP ( 2) S 5 /201. BD*( 1) P 1 - P 6 3.31 0.24 0.026 58. LP ( 2) S 5 /202. BD*( 1) S 2 - P 4 4.96 0.29 0.035 58. LP ( 2) S 5 /205. BD*( 1) P 4 - P 8 3.31 0.24 0.026 58. LP ( 2) S 5 /207. BD*( 1) P 6 - S 7 4.96 0.29 0.035 59. LP ( 1) P 6 /204. BD*( 1) P 4 - S 5 1.77 0.53 0.028 59. LP ( 1) P 6 /208. BD*( 1) S 7 - P 8 1.77 0.53 0.028 60. LP ( 1) S 7 /152. RY*( 5) P 6 0.52 1.34 0.024 60. LP ( 1) S 7 /186. RY*( 5) P 8 0.52 1.34 0.024 60. LP ( 1) S 7 /201. BD*( 1) P 1 - P 6 0.96 0.65 0.023 60. LP ( 1) S 7 /205. BD*( 1) P 4 - P 8 0.96 0.65 0.023 61. LP ( 2) S 7 /148. RY*( 1) P 6 1.23 0.95 0.032 61. LP ( 2) S 7 /182. RY*( 1) P 8 1.23 0.95 0.032 61. LP ( 2) S 7 /201. BD*( 1) P 1 - P 6 3.31 0.24 0.026 61. LP ( 2) S 7 /203. BD*( 1) S 3 - P 8 4.96 0.29 0.035 61. LP ( 2) S 7 /205. BD*( 1) P 4 - P 8 3.31 0.24 0.026 61. LP ( 2) S 7 /206. BD*( 1) S 5 - P 6 4.96 0.29 0.035 62. LP ( 1) P 8 /200. BD*( 1) P 1 - S 3 1.77 0.53 0.028 62. LP ( 1) P 8 /207. BD*( 1) P 6 - S 7 1.77 0.53 0.028 201. BD*( 1) P 1 - P 6 / 63. RY*( 1) P 1 0.96 0.71 0.072 201. BD*( 1) P 1 - P 6 /148. RY*( 1) P 6 0.96 0.71 0.072 201. BD*( 1) P 1 - P 6 /202. BD*( 1) S 2 - P 4 1.52 0.05 0.021 201. BD*( 1) P 1 - P 6 /203. BD*( 1) S 3 - P 8 1.52 0.05 0.021 201. BD*( 1) P 1 - P 6 /204. BD*( 1) P 4 - S 5 1.52 0.05 0.021 201. BD*( 1) P 1 - P 6 /208. BD*( 1) S 7 - P 8 1.52 0.05 0.021 205. BD*( 1) P 4 - P 8 /114. RY*( 1) P 4 0.96 0.71 0.072 205. BD*( 1) P 4 - P 8 /182. RY*( 1) P 8 0.96 0.71 0.072 205. BD*( 1) P 4 - P 8 /199. BD*( 1) P 1 - S 2 1.52 0.05 0.021 205. BD*( 1) P 4 - P 8 /200. BD*( 1) P 1 - S 3 1.52 0.05 0.021 205. BD*( 1) P 4 - P 8 /206. BD*( 1) S 5 - P 6 1.52 0.05 0.021 205. BD*( 1) P 4 - P 8 /207. BD*( 1) P 6 - S 7 1.52 0.05 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4S4) 1. BD ( 1) P 1 - S 2 1.96679 -0.56298 200(g),116(v) 2. BD ( 1) P 1 - S 3 1.96679 -0.56298 199(g),184(v) 3. BD ( 1) P 1 - P 6 1.93439 -0.44634 199(g),200(g),206(g),207(g) 4. BD ( 1) S 2 - P 4 1.96680 -0.56299 204(g),65(v) 5. BD ( 1) S 3 - P 8 1.96680 -0.56299 208(g),65(v) 6. BD ( 1) P 4 - S 5 1.96680 -0.56299 202(g),150(v) 7. BD ( 1) P 4 - P 8 1.93438 -0.44632 202(g),203(g),204(g),208(g) 8. BD ( 1) S 5 - P 6 1.96679 -0.56298 207(g),116(v) 9. BD ( 1) P 6 - S 7 1.96679 -0.56298 206(g),184(v) 10. BD ( 1) S 7 - P 8 1.96680 -0.56299 203(g),150(v) 11. CR ( 1) P 1 2.00000 -76.40171 12. CR ( 2) P 1 1.99958 -7.24673 13. CR ( 3) P 1 1.99996 -4.78561 14. CR ( 4) P 1 1.99997 -4.78384 15. CR ( 5) P 1 1.99997 -4.78242 16. CR ( 1) S 2 2.00000 -87.92411 17. CR ( 2) S 2 1.99967 -8.75682 18. CR ( 3) S 2 1.99998 -5.93329 19. CR ( 4) S 2 1.99998 -5.93329 20. CR ( 5) S 2 1.99996 -5.93635 21. CR ( 1) S 3 2.00000 -87.92411 22. CR ( 2) S 3 1.99967 -8.75682 23. CR ( 3) S 3 1.99998 -5.93329 24. CR ( 4) S 3 1.99998 -5.93329 25. CR ( 5) S 3 1.99996 -5.93635 26. CR ( 1) P 4 2.00000 -76.40171 27. CR ( 2) P 4 1.99958 -7.24673 28. CR ( 3) P 4 1.99997 -4.78384 29. CR ( 4) P 4 1.99996 -4.78560 30. CR ( 5) P 4 1.99997 -4.78241 31. CR ( 1) S 5 2.00000 -87.92411 32. CR ( 2) S 5 1.99967 -8.75682 33. CR ( 3) S 5 1.99998 -5.93329 34. CR ( 4) S 5 1.99998 -5.93329 35. CR ( 5) S 5 1.99996 -5.93635 36. CR ( 1) P 6 2.00000 -76.40171 37. CR ( 2) P 6 1.99958 -7.24673 38. CR ( 3) P 6 1.99996 -4.78561 39. CR ( 4) P 6 1.99997 -4.78384 40. CR ( 5) P 6 1.99997 -4.78242 41. CR ( 1) S 7 2.00000 -87.92411 42. CR ( 2) S 7 1.99967 -8.75682 43. CR ( 3) S 7 1.99998 -5.93329 44. CR ( 4) S 7 1.99998 -5.93329 45. CR ( 5) S 7 1.99996 -5.93635 46. CR ( 1) P 8 2.00000 -76.40171 47. CR ( 2) P 8 1.99958 -7.24673 48. CR ( 3) P 8 1.99997 -4.78384 49. CR ( 4) P 8 1.99996 -4.78560 50. CR ( 5) P 8 1.99997 -4.78241 51. LP ( 1) P 1 1.95006 -0.52971 202(v),203(v) 52. LP ( 1) S 2 1.97071 -0.69814 201(v),205(v),67(v),118(v) 53. LP ( 2) S 2 1.84854 -0.29084 204(v),200(v),205(v),201(v) 63(v),114(v) 54. LP ( 1) S 3 1.97071 -0.69814 201(v),205(v),67(v),186(v) 55. LP ( 2) S 3 1.84854 -0.29084 208(v),199(v),205(v),201(v) 63(v),182(v) 56. LP ( 1) P 4 1.95006 -0.52971 199(v),206(v) 57. LP ( 1) S 5 1.97071 -0.69814 201(v),205(v),118(v),152(v) 58. LP ( 2) S 5 1.84854 -0.29084 202(v),207(v),205(v),201(v) 114(v),148(v) 59. LP ( 1) P 6 1.95006 -0.52971 204(v),208(v) 60. LP ( 1) S 7 1.97071 -0.69814 201(v),205(v),152(v),186(v) 61. LP ( 2) S 7 1.84854 -0.29084 203(v),206(v),205(v),201(v) 148(v),182(v) 62. LP ( 1) P 8 1.95006 -0.52971 200(v),207(v) 63. RY*( 1) P 1 0.00868 0.65674 64. RY*( 2) P 1 0.00513 0.61535 65. RY*( 3) P 1 0.00461 0.52609 66. RY*( 4) P 1 0.00307 0.63551 67. RY*( 5) P 1 0.00284 0.63863 68. RY*( 6) P 1 0.00121 0.69895 69. RY*( 7) P 1 0.00096 0.49766 70. RY*( 8) P 1 0.00075 1.71713 71. RY*( 9) P 1 0.00037 2.45762 72. RY*( 10) P 1 0.00010 0.98681 73. RY*( 11) P 1 0.00006 2.02006 74. RY*( 12) P 1 0.00005 1.17790 75. RY*( 13) P 1 0.00000 160.16664 76. RY*( 14) P 1 0.00000 12.68269 77. RY*( 15) P 1 0.00000 12.76339 78. RY*( 16) P 1 0.00000 8.78346 79. RY*( 17) P 1 0.00000 12.86751 80. RY*( 1) S 2 0.00367 0.35342 81. RY*( 2) S 2 0.00360 0.80458 82. RY*( 3) S 2 0.00199 0.48972 83. RY*( 4) S 2 0.00194 0.47221 84. RY*( 5) S 2 0.00137 0.89794 85. RY*( 6) S 2 0.00041 0.69629 86. RY*( 7) S 2 0.00034 1.06949 87. RY*( 8) S 2 0.00015 1.08386 88. RY*( 9) S 2 0.00008 1.97357 89. RY*( 10) S 2 0.00007 0.88929 90. RY*( 11) S 2 0.00001 1.63525 91. RY*( 12) S 2 0.00000 16.65623 92. RY*( 13) S 2 0.00000 16.84479 93. RY*( 14) S 2 0.00000 181.46966 94. RY*( 15) S 2 0.00001 1.72886 95. RY*( 16) S 2 0.00000 16.85071 96. RY*( 17) S 2 0.00000 14.88930 97. RY*( 1) S 3 0.00367 0.35342 98. RY*( 2) S 3 0.00360 0.80458 99. RY*( 3) S 3 0.00199 0.48972 100. RY*( 4) S 3 0.00194 0.47221 101. RY*( 5) S 3 0.00137 0.89794 102. RY*( 6) S 3 0.00041 0.69629 103. RY*( 7) S 3 0.00034 1.06949 104. RY*( 8) S 3 0.00015 1.08386 105. RY*( 9) S 3 0.00008 1.97357 106. RY*( 10) S 3 0.00007 0.88929 107. RY*( 11) S 3 0.00001 1.63525 108. RY*( 12) S 3 0.00000 16.65623 109. RY*( 13) S 3 0.00000 16.84479 110. RY*( 14) S 3 0.00000 181.46966 111. RY*( 15) S 3 0.00001 1.72886 112. RY*( 16) S 3 0.00000 16.85071 113. RY*( 17) S 3 0.00000 14.88930 114. RY*( 1) P 4 0.00868 0.65676 115. RY*( 2) P 4 0.00513 0.61533 116. RY*( 3) P 4 0.00461 0.52606 117. RY*( 4) P 4 0.00307 0.63551 118. RY*( 5) P 4 0.00284 0.63864 119. RY*( 6) P 4 0.00121 0.69897 120. RY*( 7) P 4 0.00096 0.49765 121. RY*( 8) P 4 0.00075 1.71709 122. RY*( 9) P 4 0.00037 2.45764 123. RY*( 10) P 4 0.00010 0.98675 124. RY*( 11) P 4 0.00006 2.02013 125. RY*( 12) P 4 0.00005 1.17786 126. RY*( 13) P 4 0.00000 160.16640 127. RY*( 14) P 4 0.00000 12.76350 128. RY*( 15) P 4 0.00000 12.68277 129. RY*( 16) P 4 0.00000 8.78365 130. RY*( 17) P 4 0.00000 12.86745 131. RY*( 1) S 5 0.00367 0.35342 132. RY*( 2) S 5 0.00360 0.80458 133. RY*( 3) S 5 0.00199 0.48972 134. RY*( 4) S 5 0.00194 0.47221 135. RY*( 5) S 5 0.00137 0.89794 136. RY*( 6) S 5 0.00041 0.69629 137. RY*( 7) S 5 0.00034 1.06949 138. RY*( 8) S 5 0.00015 1.08386 139. RY*( 9) S 5 0.00008 1.97357 140. RY*( 10) S 5 0.00007 0.88929 141. RY*( 11) S 5 0.00001 1.63525 142. RY*( 12) S 5 0.00000 16.65623 143. RY*( 13) S 5 0.00000 16.84479 144. RY*( 14) S 5 0.00000 181.46966 145. RY*( 15) S 5 0.00001 1.72886 146. RY*( 16) S 5 0.00000 16.85071 147. RY*( 17) S 5 0.00000 14.88930 148. RY*( 1) P 6 0.00868 0.65674 149. RY*( 2) P 6 0.00513 0.61535 150. RY*( 3) P 6 0.00461 0.52609 151. RY*( 4) P 6 0.00307 0.63551 152. RY*( 5) P 6 0.00284 0.63863 153. RY*( 6) P 6 0.00121 0.69895 154. RY*( 7) P 6 0.00096 0.49766 155. RY*( 8) P 6 0.00075 1.71713 156. RY*( 9) P 6 0.00037 2.45762 157. RY*( 10) P 6 0.00010 0.98681 158. RY*( 11) P 6 0.00006 2.02006 159. RY*( 12) P 6 0.00005 1.17790 160. RY*( 13) P 6 0.00000 160.16664 161. RY*( 14) P 6 0.00000 12.68269 162. RY*( 15) P 6 0.00000 12.76339 163. RY*( 16) P 6 0.00000 8.78346 164. RY*( 17) P 6 0.00000 12.86751 165. RY*( 1) S 7 0.00367 0.35342 166. RY*( 2) S 7 0.00360 0.80458 167. RY*( 3) S 7 0.00199 0.48972 168. RY*( 4) S 7 0.00194 0.47221 169. RY*( 5) S 7 0.00137 0.89794 170. RY*( 6) S 7 0.00041 0.69629 171. RY*( 7) S 7 0.00034 1.06949 172. RY*( 8) S 7 0.00015 1.08386 173. RY*( 9) S 7 0.00008 1.97357 174. RY*( 10) S 7 0.00007 0.88929 175. RY*( 11) S 7 0.00001 1.63525 176. RY*( 12) S 7 0.00000 16.65623 177. RY*( 13) S 7 0.00000 16.84479 178. RY*( 14) S 7 0.00000 181.46966 179. RY*( 15) S 7 0.00001 1.72886 180. RY*( 16) S 7 0.00000 16.85071 181. RY*( 17) S 7 0.00000 14.88930 182. RY*( 1) P 8 0.00868 0.65676 183. RY*( 2) P 8 0.00513 0.61533 184. RY*( 3) P 8 0.00461 0.52606 185. RY*( 4) P 8 0.00307 0.63551 186. RY*( 5) P 8 0.00284 0.63864 187. RY*( 6) P 8 0.00121 0.69897 188. RY*( 7) P 8 0.00096 0.49765 189. RY*( 8) P 8 0.00075 1.71709 190. RY*( 9) P 8 0.00037 2.45764 191. RY*( 10) P 8 0.00010 0.98675 192. RY*( 11) P 8 0.00006 2.02013 193. RY*( 12) P 8 0.00005 1.17786 194. RY*( 13) P 8 0.00000 160.16640 195. RY*( 14) P 8 0.00000 12.76350 196. RY*( 15) P 8 0.00000 12.68277 197. RY*( 16) P 8 0.00000 8.78365 198. RY*( 17) P 8 0.00000 12.86745 199. BD*( 1) P 1 - S 2 0.09476 0.00391 200. BD*( 1) P 1 - S 3 0.09476 0.00391 201. BD*( 1) P 1 - P 6 0.19967 -0.04952 202(v),203(v),204(v),208(v) 63(g),148(g) 202. BD*( 1) S 2 - P 4 0.09475 0.00392 203. BD*( 1) S 3 - P 8 0.09475 0.00392 204. BD*( 1) P 4 - S 5 0.09475 0.00392 205. BD*( 1) P 4 - P 8 0.19971 -0.04953 199(v),200(v),206(v),207(v) 114(g),182(g) 206. BD*( 1) S 5 - P 6 0.09476 0.00391 207. BD*( 1) P 6 - S 7 0.09476 0.00391 208. BD*( 1) S 7 - P 8 0.09475 0.00392 ------------------------------- Total Lewis 122.67665 ( 98.9328%) Valence non-Lewis 1.15743 ( 0.9334%) Rydberg non-Lewis 0.16592 ( 0.1338%) ------------------------------- Total unit 1 124.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-13-31-1\SP\RB3LYP\6-311G(d)\P4S4\SCAN-USER-1\10-Mar-2011\ 0\\# b3lyp/6-311g(d) pop=(nbo,full) geom=connectivity gfprint\\frequen cy analysis for alpha-P4S4\\0,1\P,0,0.,1.218335,1.401127\S,0,-1.593289 ,1.593333,-0.000012\S,0,1.593289,1.593333,-0.000012\P,0,-1.218368,0.,- 1.401103\S,0,-1.593289,-1.593333,-0.000012\P,0,0.,-1.218335,1.401127\S ,0,1.593289,-1.593333,-0.000012\P,0,1.218368,0.,-1.401103\\Version=EM6 4L-G09RevB.01\State=1-A1\HF=-2958.4694909\RMSD=1.337e-09\Dipole=0.,0., 0.0000547\Quadrupole=-1.3783878,-1.3777421,2.7561299,0.,0.,0.\PG=C02V [SGV(P2),SGV'(P2),X(S4)]\\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 8.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 18:38:31 2011.