Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113650/Gau-1904.inp" -scrdir="/scratch/webmo-13362/113650/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1905. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity --------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- 8. 2-chloro-2-butanol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 Cl 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5198 B2 1.52723 B3 1.52461 B4 1.09184 B5 1.09124 B6 1.09133 B7 1.09732 B8 1.09418 B9 1.51942 B10 1.08985 B11 1.09148 B12 1.09497 B13 1.83194 B14 1.09157 B15 1.09439 B16 1.09133 A1 110.31786 A2 115.86188 A3 110.12066 A4 110.96007 A5 111.69346 A6 106.45703 A7 107.92763 A8 111.03413 A9 111.61565 A10 110.46206 A11 109.14237 A12 106.85611 A13 110.85358 A14 109.19993 A15 110.87347 D1 -178.4404 D2 -175.82977 D3 -56.26913 D4 64.7738 D5 -56.39949 D6 57.89557 D7 -125.82578 D8 -173.34956 D9 -52.75515 D10 66.49768 D11 117.36485 D12 -55.53509 D13 64.09639 D14 -176.26526 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519802 3 6 0 1.432210 0.000000 2.050100 4 6 0 1.579679 -0.037339 3.567099 5 1 0 2.632956 0.040127 3.844091 6 1 0 1.046243 0.793556 4.031722 7 1 0 1.197237 -0.969342 3.986761 8 1 0 1.925953 -0.876534 1.611898 9 1 0 1.940176 0.881858 1.648190 10 6 0 -0.830091 -1.149858 2.065159 11 1 0 -0.933137 -1.092128 3.148588 12 1 0 -1.828612 -1.142244 1.624444 13 1 0 -0.343780 -2.096876 1.809007 14 17 0 -0.805881 1.557039 2.051007 15 1 0 0.577257 0.841016 -0.388579 16 1 0 0.451502 -0.929683 -0.359908 17 1 0 -1.017537 0.066421 -0.388846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519802 0.000000 3 C 2.500827 1.527233 0.000000 4 C 3.901407 2.586157 1.524607 0.000000 5 H 4.659517 3.512319 2.159121 1.091841 0.000000 6 H 4.240181 2.834448 2.169222 1.091244 1.766499 7 H 4.274022 2.908417 2.178415 1.091333 1.760872 8 H 2.660042 2.118039 1.097322 2.155682 2.514518 9 H 2.694158 2.135050 1.094183 2.158030 2.451619 10 C 2.505215 1.519420 2.537795 3.049675 4.071038 11 H 3.460794 2.171735 2.827417 2.757169 3.805620 12 H 2.699511 2.158586 3.481216 4.075681 5.121565 13 H 2.790623 2.144461 2.758469 3.321487 4.191575 14 Cl 2.698230 1.831937 2.726430 3.245223 4.164345 15 H 1.091571 2.163897 2.717611 4.174176 4.773135 16 H 1.094394 2.145105 2.763013 4.182159 4.834551 17 H 1.091327 2.163962 3.457475 4.733477 5.589682 6 7 8 9 10 6 H 0.000000 7 H 1.769924 0.000000 8 H 3.068979 2.485883 0.000000 9 H 2.547182 3.073730 1.758824 0.000000 10 C 3.341385 2.799143 2.806408 3.460652 0.000000 11 H 2.872921 2.292620 3.253044 3.795227 1.089849 12 H 4.219846 3.842682 3.763977 4.278004 1.091482 13 H 3.902207 2.896322 2.584526 3.757017 1.094968 14 Cl 2.817179 3.760615 3.684835 2.856389 2.707042 15 H 4.445363 4.775497 2.961565 2.451050 3.459051 16 H 4.754964 4.410355 2.462692 3.087117 2.751710 17 H 4.932477 5.012381 3.681885 3.682733 2.745288 11 12 13 14 15 11 H 0.000000 12 H 1.768447 0.000000 13 H 1.775201 1.774855 0.000000 14 Cl 2.870359 2.917887 3.690961 0.000000 15 H 4.304635 3.711305 3.782710 2.894363 0.000000 16 H 3.775336 3.030141 2.588244 3.684740 1.775390 17 H 3.723278 2.484361 3.156637 2.866988 1.772954 16 17 16 H 0.000000 17 H 1.775144 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303715 -1.197457 -0.760929 2 6 0 -0.263222 -0.392942 0.000602 3 6 0 1.084421 -0.456615 -0.715111 4 6 0 2.233419 0.280576 -0.036304 5 1 0 3.128374 0.236959 -0.660219 6 1 0 1.983504 1.330821 0.122888 7 1 0 2.483599 -0.163599 0.928645 8 1 0 1.336192 -1.520462 -0.809743 9 1 0 0.944835 -0.074025 -1.730678 10 6 0 -0.181953 -0.840187 1.450431 11 1 0 0.474962 -0.194919 2.033409 12 1 0 -1.171966 -0.827183 1.909820 13 1 0 0.206419 -1.863224 1.489366 14 17 0 -0.830761 1.348859 -0.003942 15 1 0 -1.376645 -0.857701 -1.795711 16 1 0 -1.014505 -2.252945 -0.759293 17 1 0 -2.285536 -1.104577 -0.293601 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0566766 2.3970747 1.9326791 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3915206748 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 1.89D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -655.321698178 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0001 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 10 NFV= 0 NROrb= 226 NOA= 19 NOB= 19 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.65795591D+02 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 19 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4179817354D-01 E2= -0.1147199890D+00 alpha-beta T2 = 0.2455696711D+00 E2= -0.7319160276D+00 beta-beta T2 = 0.4179817354D-01 E2= -0.1147199890D+00 ANorm= 0.1152894626D+01 E2 = -0.9613560055D+00 EUMP2 = -0.65628305418393D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.80559 -11.30197 -11.23312 -11.22700 -11.22683 Alpha occ. eigenvalues -- -11.21580 -10.53248 -8.00058 -7.99801 -7.99799 Alpha occ. eigenvalues -- -1.15936 -1.03708 -1.00213 -0.95261 -0.86936 Alpha occ. eigenvalues -- -0.74347 -0.64343 -0.63636 -0.60771 -0.59136 Alpha occ. eigenvalues -- -0.56073 -0.54525 -0.52230 -0.51026 -0.48647 Alpha occ. eigenvalues -- -0.48195 -0.47015 -0.42307 -0.42215 Alpha virt. eigenvalues -- 0.06705 0.07799 0.08249 0.09018 0.10598 Alpha virt. eigenvalues -- 0.10936 0.11230 0.12176 0.12549 0.13630 Alpha virt. eigenvalues -- 0.14129 0.15278 0.15869 0.16764 0.17280 Alpha virt. eigenvalues -- 0.17812 0.19796 0.20525 0.22335 0.23566 Alpha virt. eigenvalues -- 0.24987 0.25460 0.26578 0.28831 0.30323 Alpha virt. eigenvalues -- 0.31157 0.32075 0.32806 0.33735 0.34814 Alpha virt. eigenvalues -- 0.35244 0.36593 0.37058 0.37767 0.38999 Alpha virt. eigenvalues -- 0.40162 0.40900 0.42096 0.43035 0.50019 Alpha virt. eigenvalues -- 0.51587 0.51929 0.54502 0.56154 0.56354 Alpha virt. eigenvalues -- 0.58768 0.60316 0.61300 0.62816 0.64082 Alpha virt. eigenvalues -- 0.65750 0.66817 0.68889 0.70265 0.70675 Alpha virt. eigenvalues -- 0.72906 0.74485 0.76084 0.76961 0.79236 Alpha virt. eigenvalues -- 0.80364 0.81366 0.83468 0.83931 0.84108 Alpha virt. eigenvalues -- 0.85038 0.86715 0.88146 0.90175 0.93385 Alpha virt. eigenvalues -- 0.94589 0.94792 0.95536 0.98998 1.01308 Alpha virt. eigenvalues -- 1.03967 1.04973 1.08443 1.09649 1.10438 Alpha virt. eigenvalues -- 1.12663 1.17479 1.20721 1.22574 1.26560 Alpha virt. eigenvalues -- 1.28619 1.30791 1.33043 1.33949 1.34984 Alpha virt. eigenvalues -- 1.41121 1.42451 1.45659 1.46528 1.49318 Alpha virt. eigenvalues -- 1.51130 1.53525 1.55338 1.56053 1.58699 Alpha virt. eigenvalues -- 1.64724 1.68995 1.69822 1.71830 1.74463 Alpha virt. eigenvalues -- 1.77076 1.77638 1.78046 1.98118 2.00583 Alpha virt. eigenvalues -- 2.05030 2.07641 2.08678 2.12749 2.14078 Alpha virt. eigenvalues -- 2.20437 2.21927 2.25615 2.32255 2.43130 Alpha virt. eigenvalues -- 2.48913 2.51172 2.54005 2.55444 2.57619 Alpha virt. eigenvalues -- 2.59751 2.60913 2.63635 2.64628 2.66424 Alpha virt. eigenvalues -- 2.67841 2.68881 2.69215 2.70572 2.71870 Alpha virt. eigenvalues -- 2.72889 2.74594 2.76592 2.78310 2.80448 Alpha virt. eigenvalues -- 2.85872 2.87170 2.89408 2.92949 2.96143 Alpha virt. eigenvalues -- 2.98901 3.01565 3.03170 3.05434 3.08292 Alpha virt. eigenvalues -- 3.11483 3.11745 3.16969 3.20916 3.22099 Alpha virt. eigenvalues -- 3.23643 3.26180 3.37687 3.53255 3.54363 Alpha virt. eigenvalues -- 3.59993 3.61274 3.62289 3.65646 3.66908 Alpha virt. eigenvalues -- 3.71970 3.73835 3.77704 3.79043 3.83816 Alpha virt. eigenvalues -- 3.86305 3.91556 3.92586 3.93295 3.93805 Alpha virt. eigenvalues -- 3.96372 3.97511 4.02369 4.03644 4.04308 Alpha virt. eigenvalues -- 4.11488 4.12166 4.15018 4.17794 4.20416 Alpha virt. eigenvalues -- 4.29362 4.45024 4.59508 4.60902 4.63360 Alpha virt. eigenvalues -- 4.63991 4.66308 4.68584 4.75713 4.86136 Alpha virt. eigenvalues -- 4.95124 5.00423 10.61366 24.84449 25.08808 Alpha virt. eigenvalues -- 25.14160 25.18487 25.24617 26.97286 27.06904 Alpha virt. eigenvalues -- 28.30663 219.48905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.80559 -11.30197 -11.23312 -11.22700 -11.22683 1 1 C 1S 0.00000 0.00237 -0.00067 -0.02469 0.56278 2 2S 0.00000 0.00190 -0.00055 -0.02044 0.46607 3 2PX 0.00000 0.00009 0.00001 -0.00001 0.00008 4 2PY 0.00000 0.00005 0.00000 -0.00001 -0.00004 5 2PZ 0.00000 0.00006 -0.00001 0.00001 0.00004 6 3S 0.00000 0.00025 -0.00007 -0.00027 0.00477 7 3PX 0.00000 0.00018 -0.00015 0.00000 0.00004 8 3PY -0.00001 0.00020 -0.00002 0.00005 0.00008 9 3PZ 0.00000 0.00015 0.00001 -0.00012 0.00003 10 4S -0.00002 0.00024 -0.00032 0.00019 -0.00250 11 4PX -0.00002 0.00010 -0.00013 -0.00003 -0.00057 12 4PY -0.00001 -0.00006 -0.00011 -0.00005 -0.00035 13 4PZ -0.00001 0.00005 -0.00013 0.00010 -0.00039 14 5S 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0.00000 0.00033 0.00037 0.00004 -0.00029 35 3PY -0.00001 -0.00080 0.00000 -0.00010 -0.00021 36 3PZ 0.00000 -0.00004 -0.00020 0.00041 -0.00018 37 4S 0.00006 -0.00238 0.00138 0.00088 0.00088 38 4PX 0.00001 -0.00012 0.00022 0.00002 -0.00021 39 4PY -0.00003 -0.00010 -0.00007 0.00003 0.00002 40 4PZ 0.00002 -0.00008 -0.00039 0.00035 -0.00003 41 5S 0.00112 0.00416 0.00417 0.00692 0.00926 42 5PX 0.00002 0.00007 0.00046 0.00035 -0.00045 43 5PY 0.00012 -0.00094 0.00033 0.00028 -0.00060 44 5PZ 0.00007 -0.00032 0.00038 0.00111 -0.00071 45 6D 0 0.00000 0.00007 -0.00002 0.00014 -0.00001 46 6D+1 0.00000 0.00000 -0.00011 0.00001 0.00010 47 6D-1 0.00000 0.00000 0.00000 -0.00008 0.00007 48 6D+2 0.00000 0.00010 0.00010 -0.00001 0.00003 49 6D-2 0.00000 0.00007 -0.00001 0.00000 0.00010 50 7D 0 0.00002 0.00016 -0.00006 -0.00010 -0.00003 51 7D+1 0.00000 -0.00001 0.00008 0.00002 -0.00004 52 7D-1 0.00000 0.00003 0.00005 0.00005 -0.00004 53 7D+2 0.00002 0.00025 -0.00002 -0.00003 -0.00006 54 7D-2 0.00002 0.00018 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H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 116 2S 0.00001 0.00005 -0.00003 0.00005 -0.00002 117 3S -0.00001 -0.00008 -0.00006 -0.00010 -0.00002 118 4PX 0.00000 0.00001 0.00001 0.00002 0.00000 119 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00001 120 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 121 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 122 2S 0.00001 0.00002 -0.00001 -0.00001 -0.00003 123 3S 0.00000 -0.00007 -0.00004 0.00005 -0.00001 124 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 125 4PY 0.00000 -0.00001 0.00001 0.00000 0.00000 126 4PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001 127 8 H 1S 0.00000 -0.00002 0.00033 0.00002 0.00001 128 2S -0.00001 -0.00010 0.00024 -0.00005 -0.00002 129 3S -0.00002 -0.00013 0.00030 -0.00028 -0.00017 130 4PX 0.00000 -0.00004 -0.00003 0.00000 0.00002 131 4PY 0.00000 0.00001 0.00004 0.00000 0.00001 132 4PZ 0.00000 0.00001 0.00002 -0.00003 0.00002 133 9 H 1S 0.00000 -0.00002 0.00034 -0.00001 0.00001 134 2S -0.00001 0.00007 0.00013 -0.00011 -0.00001 135 3S -0.00004 0.00000 0.00028 -0.00008 -0.00017 136 4PX 0.00000 0.00002 0.00000 0.00001 0.00002 137 4PY 0.00000 -0.00001 -0.00001 0.00002 0.00003 138 4PZ 0.00000 0.00001 0.00003 -0.00004 0.00001 139 10 C 1S 0.00000 0.00237 -0.00065 0.56278 0.02469 140 2S 0.00000 0.00191 -0.00054 0.46607 0.02045 141 2PX 0.00000 -0.00001 0.00002 0.00002 -0.00001 142 2PY 0.00000 0.00002 0.00000 -0.00006 -0.00002 143 2PZ 0.00000 -0.00012 0.00000 -0.00011 -0.00001 144 3S 0.00000 0.00025 -0.00006 0.00479 0.00015 145 3PX 0.00000 -0.00002 -0.00012 -0.00003 0.00007 146 3PY -0.00001 0.00013 -0.00001 0.00006 0.00009 147 3PZ 0.00001 -0.00030 0.00003 -0.00003 0.00007 148 4S -0.00005 0.00048 0.00024 -0.00264 -0.00010 149 4PX 0.00000 0.00008 0.00005 -0.00001 -0.00007 150 4PY -0.00001 -0.00004 -0.00005 -0.00017 -0.00011 151 4PZ 0.00004 -0.00017 -0.00004 0.00085 0.00006 152 5S -0.00034 -0.00086 -0.00130 -0.00403 -0.00126 153 5PX 0.00001 -0.00004 0.00005 0.00001 -0.00006 154 5PY -0.00005 0.00000 -0.00010 -0.00025 -0.00015 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0.00000 0.00000 0.00000 -0.00001 -0.00050 232 2S 0.00000 -0.00003 0.00002 -0.00050 -0.00363 233 3S 0.00000 0.00001 -0.00007 -0.00184 -0.00725 234 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00012 235 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 236 4PZ 0.00000 0.00000 0.00000 0.00005 0.00047 221 222 223 224 225 221 3S 0.01447 222 4PX 0.00000 0.00023 223 4PY 0.00000 0.00000 0.00037 224 4PZ 0.00000 0.00000 0.00000 0.00193 225 16 H 1S -0.00201 0.00000 0.00004 -0.00001 0.07562 226 2S -0.00788 0.00004 0.00046 -0.00014 0.08306 227 3S -0.00247 0.00001 0.00005 -0.00025 0.00993 228 4PX -0.00003 0.00000 0.00000 0.00000 0.00000 229 4PY -0.00025 0.00000 0.00003 0.00001 0.00000 230 4PZ 0.00011 0.00000 0.00001 0.00001 0.00000 231 17 H 1S -0.00186 0.00003 0.00000 0.00001 -0.00001 232 2S -0.00734 0.00032 -0.00002 0.00008 -0.00051 233 3S -0.00210 0.00011 -0.00002 -0.00023 -0.00190 234 4PX -0.00018 0.00001 0.00000 0.00001 0.00000 235 4PY 0.00002 0.00000 0.00000 0.00000 0.00004 236 4PZ 0.00002 0.00001 0.00000 0.00004 0.00000 226 227 228 229 230 226 2S 0.18365 227 3S 0.03391 0.01911 228 4PX 0.00000 0.00000 0.00028 229 4PY 0.00000 0.00000 0.00000 0.00197 230 4PZ 0.00000 0.00000 0.00000 0.00000 0.00020 231 17 H 1S -0.00052 -0.00212 0.00004 -0.00001 0.00001 232 2S -0.00391 -0.00838 0.00038 -0.00009 0.00008 233 3S -0.00734 -0.00269 0.00004 -0.00022 0.00003 234 4PX -0.00002 -0.00024 0.00002 0.00001 0.00001 235 4PY 0.00041 0.00011 0.00001 0.00002 0.00000 236 4PZ -0.00003 -0.00006 0.00001 0.00000 0.00000 231 232 233 234 235 231 17 H 1S 0.07593 232 2S 0.08254 0.18027 233 3S 0.00873 0.02917 0.01389 234 4PX 0.00000 0.00000 0.00000 0.00181 235 4PY 0.00000 0.00000 0.00000 0.00000 0.00022 236 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 236 236 4PZ 0.00050 Gross orbital populations: 1 1 1 C 1S 1.10319 2 2S 0.89114 3 2PX 0.19863 4 2PY 0.19831 5 2PZ 0.20190 6 3S 0.70604 7 3PX 0.50515 8 3PY 0.49951 9 3PZ 0.50455 10 4S 0.46705 11 4PX 0.29902 12 4PY 0.30041 13 4PZ 0.31590 14 5S 0.41759 15 5PX -0.00126 16 5PY 0.03860 17 5PZ 0.02196 18 6D 0 0.00418 19 6D+1 0.00323 20 6D-1 0.00192 21 6D+2 0.00425 22 6D-2 0.00257 23 7D 0 0.01654 24 7D+1 0.01223 25 7D-1 0.00682 26 7D+2 0.01545 27 7D-2 0.01094 28 2 C 1S 1.10366 29 2S 0.89073 30 2PX 0.20270 31 2PY 0.13062 32 2PZ 0.21022 33 3S 0.73419 34 3PX 0.54178 35 3PY 0.39594 36 3PZ 0.55446 37 4S 0.33664 38 4PX 0.23985 39 4PY 0.20533 40 4PZ 0.25065 41 5S -1.25293 42 5PX -0.08140 43 5PY 0.00795 44 5PZ -0.13950 45 6D 0 0.00520 46 6D+1 0.00474 47 6D-1 0.00310 48 6D+2 0.00449 49 6D-2 0.00357 50 7D 0 0.04953 51 7D+1 0.04363 52 7D-1 0.04057 53 7D+2 0.05074 54 7D-2 0.04471 55 3 C 1S 1.10325 56 2S 0.89110 57 2PX 0.19121 58 2PY 0.20013 59 2PZ 0.19828 60 3S 0.70530 61 3PX 0.51458 62 3PY 0.50573 63 3PZ 0.50608 64 4S 0.43582 65 4PX 0.22121 66 4PY 0.28553 67 4PZ 0.30146 68 5S 0.09246 69 5PX -0.00781 70 5PY -0.03416 71 5PZ -0.01143 72 6D 0 0.00430 73 6D+1 0.00413 74 6D-1 0.00193 75 6D+2 0.00530 76 6D-2 0.00257 77 7D 0 0.02609 78 7D+1 0.02342 79 7D-1 0.01003 80 7D+2 0.03262 81 7D-2 0.01686 82 4 C 1S 1.10315 83 2S 0.89124 84 2PX 0.19648 85 2PY 0.20234 86 2PZ 0.20014 87 3S 0.69909 88 3PX 0.50317 89 3PY 0.50589 90 3PZ 0.49790 91 4S 0.47067 92 4PX 0.29183 93 4PY 0.32141 94 4PZ 0.31428 95 5S 0.32640 96 5PX 0.01659 97 5PY 0.00000 98 5PZ 0.00630 99 6D 0 0.00295 100 6D+1 0.00429 101 6D-1 0.00225 102 6D+2 0.00411 103 6D-2 0.00227 104 7D 0 0.01199 105 7D+1 0.01541 106 7D-1 0.00751 107 7D+2 0.01643 108 7D-2 0.00877 109 5 H 1S 0.26946 110 2S 0.52915 111 3S 0.05304 112 4PX 0.01415 113 4PY 0.00420 114 4PZ 0.00820 115 6 H 1S 0.26855 116 2S 0.52206 117 3S 0.03434 118 4PX 0.00457 119 4PY 0.01806 120 4PZ 0.00435 121 7 H 1S 0.27049 122 2S 0.53591 123 3S 0.05290 124 4PX 0.00482 125 4PY 0.00612 126 4PZ 0.01563 127 8 H 1S 0.27018 128 2S 0.53845 129 3S 0.05426 130 4PX 0.00410 131 4PY 0.01776 132 4PZ 0.00420 133 9 H 1S 0.27093 134 2S 0.53537 135 3S 0.05405 136 4PX 0.00351 137 4PY 0.00571 138 4PZ 0.01755 139 10 C 1S 1.10318 140 2S 0.89116 141 2PX 0.20545 142 2PY 0.20118 143 2PZ 0.19294 144 3S 0.70421 145 3PX 0.50609 146 3PY 0.50090 147 3PZ 0.50488 148 4S 0.47150 149 4PX 0.33792 150 4PY 0.31861 151 4PZ 0.27657 152 5S 0.34303 153 5PX 0.01991 154 5PY 0.03970 155 5PZ 0.03885 156 6D 0 0.00430 157 6D+1 0.00338 158 6D-1 0.00242 159 6D+2 0.00341 160 6D-2 0.00260 161 7D 0 0.01681 162 7D+1 0.01595 163 7D-1 0.01137 164 7D+2 0.01001 165 7D-2 0.00716 166 11 H 1S 0.26954 167 2S 0.52380 168 3S 0.04665 169 4PX 0.00954 170 4PY 0.00917 171 4PZ 0.00838 172 12 H 1S 0.26900 173 2S 0.52412 174 3S 0.04752 175 4PX 0.01595 176 4PY 0.00411 177 4PZ 0.00675 178 13 H 1S 0.26809 179 2S 0.52924 180 3S 0.04655 181 4PX 0.00586 182 4PY 0.01666 183 4PZ 0.00348 184 14 Cl 1S 0.77754 185 2S 1.18795 186 3S 0.90821 187 4S 1.07605 188 5S 0.95508 189 6S 1.10674 190 7S 0.15220 191 7PX -0.02111 192 7PY 0.03320 193 7PZ -0.02516 194 8PX 1.53819 195 8PY 1.54517 196 8PZ 1.53737 197 9PX 0.43501 198 9PY 0.42140 199 9PZ 0.43669 200 10PX 0.36120 201 10PY 0.28597 202 10PZ 0.36967 203 11PX 1.06583 204 11PY 0.84203 205 11PZ 1.09687 206 12PX 0.53212 207 12PY 0.28268 208 12PZ 0.55649 209 13D 0 0.00114 210 13D+1 0.00009 211 13D-1 0.00060 212 13D+2 0.00238 213 13D-2 0.00162 214 14D 0 0.00740 215 14D+1 0.00092 216 14D-1 0.00521 217 14D+2 0.01599 218 14D-2 0.01151 219 15 H 1S 0.26888 220 2S 0.52603 221 3S 0.04018 222 4PX 0.00401 223 4PY 0.00519 224 4PZ 0.01764 225 16 H 1S 0.26836 226 2S 0.52887 227 3S 0.04373 228 4PX 0.00444 229 4PY 0.01769 230 4PZ 0.00392 231 17 H 1S 0.26898 232 2S 0.52522 233 3S 0.03987 234 4PX 0.01657 235 4PY 0.00403 236 4PZ 0.00631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.881739 -0.699672 0.495439 -0.241174 0.005032 0.000387 2 C -0.699672 7.273766 -0.759360 0.189578 0.017154 -0.002233 3 C 0.495439 -0.759360 6.036894 -0.325780 -0.044792 -0.037009 4 C -0.241174 0.189578 -0.325780 5.590665 0.416858 0.442174 5 H 0.005032 0.017154 -0.044792 0.416858 0.548935 -0.024561 6 H 0.000387 -0.002233 -0.037009 0.442174 -0.024561 0.516236 7 H 0.002309 -0.030297 -0.016427 0.427745 -0.027663 -0.031270 8 H -0.008116 -0.032102 0.449836 -0.033279 -0.003807 0.004775 9 H -0.004965 -0.052808 0.443168 -0.030189 -0.005873 -0.003249 10 C -0.109484 -0.237746 -0.077487 0.078364 -0.001196 -0.002024 11 H 0.014559 -0.018714 -0.021052 0.007884 0.000124 0.000048 12 H 0.005479 -0.029362 0.027815 -0.003354 0.000012 -0.000095 13 H -0.018809 -0.023763 -0.010377 0.000898 -0.000051 0.000116 14 Cl 0.177776 -0.974077 0.088465 0.101520 -0.001938 -0.011453 15 H 0.405532 -0.004919 -0.012002 -0.001612 -0.000031 0.000055 16 H 0.420461 -0.017021 -0.032103 0.002009 -0.000008 0.000028 17 H 0.419343 -0.017254 0.020748 0.000545 0.000007 -0.000005 7 8 9 10 11 12 1 C 0.002309 -0.008116 -0.004965 -0.109484 0.014559 0.005479 2 C -0.030297 -0.032102 -0.052808 -0.237746 -0.018714 -0.029362 3 C -0.016427 0.449836 0.443168 -0.077487 -0.021052 0.027815 4 C 0.427745 -0.033279 -0.030189 0.078364 0.007884 -0.003354 5 H -0.027663 -0.003807 -0.005873 -0.001196 0.000124 0.000012 6 H -0.031270 0.004775 -0.003249 -0.002024 0.000048 -0.000095 7 H 0.563504 -0.006296 0.005311 -0.001827 -0.003683 0.000291 8 H -0.006296 0.558378 -0.035390 -0.023131 0.000734 -0.000179 9 H 0.005311 -0.035390 0.545217 0.024747 -0.000278 -0.000132 10 C -0.001827 -0.023131 0.024747 5.588212 0.417609 0.409264 11 H -0.003683 0.000734 -0.000278 0.417609 0.521596 -0.023964 12 H 0.000291 -0.000179 -0.000132 0.409264 -0.023964 0.516812 13 H -0.000055 0.000002 0.000083 0.425922 -0.027534 -0.026952 14 Cl 0.004173 0.015943 -0.000875 0.245418 0.000115 -0.009535 15 H 0.000012 0.000370 0.001528 0.024488 -0.000212 -0.000176 16 H 0.000056 0.001265 0.000992 -0.016663 0.000037 0.000736 17 H -0.000003 -0.000055 -0.000162 -0.010983 -0.000178 0.000785 13 14 15 16 17 1 C -0.018809 0.177776 0.405532 0.420461 0.419343 2 C -0.023763 -0.974077 -0.004919 -0.017021 -0.017254 3 C -0.010377 0.088465 -0.012002 -0.032103 0.020748 4 C 0.000898 0.101520 -0.001612 0.002009 0.000545 5 H -0.000051 -0.001938 -0.000031 -0.000008 0.000007 6 H 0.000116 -0.011453 0.000055 0.000028 -0.000005 7 H -0.000055 0.004173 0.000012 0.000056 -0.000003 8 H 0.000002 0.015943 0.000370 0.001265 -0.000055 9 H 0.000083 -0.000875 0.001528 0.000992 -0.000162 10 C 0.425922 0.245418 0.024488 -0.016663 -0.010983 11 H -0.027534 0.000115 -0.000212 0.000037 -0.000178 12 H -0.026952 -0.009535 -0.000176 0.000736 0.000785 13 H 0.531134 0.017411 -0.000058 0.001170 0.000740 14 Cl 0.017411 17.854534 -0.014164 0.025785 -0.014840 15 H -0.000058 -0.014164 0.515007 -0.027510 -0.024373 16 H 0.001170 0.025785 -0.027510 0.534618 -0.026839 17 H 0.000740 -0.014840 -0.024373 -0.026839 0.513506 Mulliken charges: 1 1 C -0.745838 2 C 1.418828 3 C -0.225976 4 C -0.622852 5 H 0.121797 6 H 0.148080 7 H 0.114120 8 H 0.111050 9 H 0.112875 10 C -0.733484 11 H 0.132909 12 H 0.132554 13 H 0.130124 14 Cl -0.504259 15 H 0.138064 16 H 0.132989 17 H 0.139018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.335767 2 C 1.418828 3 C -0.002051 4 C -0.238854 10 C -0.337897 14 Cl -0.504259 Electronic spatial extent (au): = 790.0898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8727 Y= -2.3188 Z= -0.0068 Tot= 2.4776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2087 YY= -48.2425 ZZ= -46.3399 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0550 YY= -0.9788 ZZ= 0.9239 XY= 1.5795 XZ= -0.2280 YZ= -0.1225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2773 YYY= 1.9710 ZZZ= -0.7619 XYY= 0.4363 XXY= -0.5885 XXZ= -0.1603 XZZ= -0.4510 YZZ= 1.0143 YYZ= 0.2381 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.4130 YYYY= -332.7595 ZZZZ= -234.4942 XXXY= -1.2286 XXXZ= -6.8852 YYYX= -8.3712 YYYZ= 0.2103 ZZZX= 1.2908 ZZZY= -0.3237 XXYY= -143.8001 XXZZ= -121.0658 YYZZ= -101.1416 XXYZ= -1.2919 YYXZ= 0.3478 ZZXY= -0.0771 N-N= 3.193915206748D+02 E-N=-2.188241359037D+03 KE= 6.552240890781D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.805589 137.113086 2 O -11.301969 16.031023 3 O -11.233124 16.022974 4 O -11.226998 16.021514 5 O -11.226830 16.021647 6 O -11.215797 16.022132 7 O -10.532483 21.811527 8 O -8.000585 20.616938 9 O -7.998009 20.652031 10 O -7.997992 20.652113 11 O -1.159362 1.726990 12 O -1.037078 2.121209 13 O -1.002135 1.568560 14 O -0.952608 1.285422 15 O -0.869362 1.313489 16 O -0.743471 1.468146 17 O -0.643432 1.032800 18 O -0.636363 0.988815 19 O -0.607706 1.091091 20 O -0.591357 1.015387 21 O -0.560726 1.033766 22 O -0.545254 1.043477 23 O -0.522305 1.121060 24 O -0.510262 1.212893 25 O -0.486474 1.405004 26 O -0.481949 1.245168 27 O -0.470150 1.677316 28 O -0.423067 2.133836 29 O -0.422148 2.162632 30 V 0.067052 0.196352 31 V 0.077988 0.162960 32 V 0.082490 0.163364 33 V 0.090176 0.181585 34 V 0.105978 0.175123 35 V 0.109359 0.214006 36 V 0.112304 0.237661 37 V 0.121761 0.188888 38 V 0.125492 0.198302 39 V 0.136297 0.270841 40 V 0.141289 0.249512 41 V 0.152775 0.210680 42 V 0.158685 0.214434 43 V 0.167643 0.251972 44 V 0.172799 0.255141 45 V 0.178118 0.262462 46 V 0.197960 0.349511 47 V 0.205254 0.355408 48 V 0.223351 0.927104 49 V 0.235660 0.665475 50 V 0.249869 0.675346 51 V 0.254601 0.399721 52 V 0.265776 0.546094 53 V 0.288311 0.733128 54 V 0.303234 0.596141 55 V 0.311570 0.665418 56 V 0.320748 0.651338 57 V 0.328060 0.743678 58 V 0.337350 0.766411 59 V 0.348141 0.705635 60 V 0.352436 0.790116 61 V 0.365926 0.778851 62 V 0.370585 0.863830 63 V 0.377671 0.886552 64 V 0.389994 0.904663 65 V 0.401622 0.921050 66 V 0.408999 0.923714 67 V 0.420956 0.865583 68 V 0.430348 1.036836 69 V 0.500195 1.012631 70 V 0.515874 0.908642 71 V 0.519288 0.997206 72 V 0.545017 0.884526 73 V 0.561542 0.968711 74 V 0.563540 1.260575 75 V 0.587681 1.174168 76 V 0.603163 1.178854 77 V 0.613004 1.313466 78 V 0.628158 1.278966 79 V 0.640825 1.310327 80 V 0.657503 1.205820 81 V 0.668167 1.311546 82 V 0.688889 1.659555 83 V 0.702646 1.322236 84 V 0.706755 1.517364 85 V 0.729060 1.469913 86 V 0.744853 1.379572 87 V 0.760838 1.504196 88 V 0.769611 1.656787 89 V 0.792364 1.683522 90 V 0.803640 1.717533 91 V 0.813659 1.879413 92 V 0.834679 1.865191 93 V 0.839306 1.775862 94 V 0.841085 1.796650 95 V 0.850375 1.796939 96 V 0.867149 1.787139 97 V 0.881460 1.741949 98 V 0.901750 1.798032 99 V 0.933851 1.848547 100 V 0.945891 1.808775 101 V 0.947923 1.991877 102 V 0.955357 1.950317 103 V 0.989979 2.211304 104 V 1.013084 1.669411 105 V 1.039667 1.945242 106 V 1.049726 2.412907 107 V 1.084426 1.731779 108 V 1.096485 1.762296 109 V 1.104378 1.682601 110 V 1.126627 1.703353 111 V 1.174793 1.844804 112 V 1.207206 1.799127 113 V 1.225739 1.923222 114 V 1.265601 1.921663 115 V 1.286185 1.820407 116 V 1.307909 1.757448 117 V 1.330427 1.965164 118 V 1.339487 2.026862 119 V 1.349843 1.861010 120 V 1.411214 1.939924 121 V 1.424514 2.139419 122 V 1.456591 2.211785 123 V 1.465281 2.092575 124 V 1.493182 2.630648 125 V 1.511298 2.744373 126 V 1.535249 2.421477 127 V 1.553377 2.306920 128 V 1.560528 2.358719 129 V 1.586995 2.258892 130 V 1.647237 2.721468 131 V 1.689946 2.451768 132 V 1.698218 2.620387 133 V 1.718304 2.558162 134 V 1.744625 2.206418 135 V 1.770759 2.294146 136 V 1.776384 2.605153 137 V 1.780456 2.386777 138 V 1.981179 2.438087 139 V 2.005829 2.484015 140 V 2.050297 2.617819 141 V 2.076415 2.599810 142 V 2.086777 2.635485 143 V 2.127491 2.676814 144 V 2.140779 2.727003 145 V 2.204367 2.691750 146 V 2.219269 2.843044 147 V 2.256150 2.801367 148 V 2.322551 2.860828 149 V 2.431298 3.295342 150 V 2.489127 3.790880 151 V 2.511718 3.764140 152 V 2.540046 3.945899 153 V 2.554441 3.860519 154 V 2.576193 4.015208 155 V 2.597507 3.797461 156 V 2.609125 3.496384 157 V 2.636351 4.070193 158 V 2.646279 3.703754 159 V 2.664244 4.399454 160 V 2.678410 3.362245 161 V 2.688808 3.723089 162 V 2.692151 3.806581 163 V 2.705716 4.347686 164 V 2.718696 4.895303 165 V 2.728894 4.754621 166 V 2.745941 5.162704 167 V 2.765919 5.220012 168 V 2.783096 6.264843 169 V 2.804483 4.172046 170 V 2.858718 5.224236 171 V 2.871700 5.323757 172 V 2.894078 5.775783 173 V 2.929491 4.900408 174 V 2.961429 4.856242 175 V 2.989014 4.538192 176 V 3.015647 4.285397 177 V 3.031695 4.276445 178 V 3.054345 4.655523 179 V 3.082922 4.932188 180 V 3.114828 4.669388 181 V 3.117451 5.004825 182 V 3.169694 5.678408 183 V 3.209160 4.796079 184 V 3.220988 5.082228 185 V 3.236433 4.991234 186 V 3.261796 4.938887 187 V 3.376875 5.870870 188 V 3.532555 5.854571 189 V 3.543629 6.130536 190 V 3.599934 5.952977 191 V 3.612740 6.127656 192 V 3.622893 6.045360 193 V 3.656464 6.115193 194 V 3.669080 5.577752 195 V 3.719700 6.058770 196 V 3.738346 5.858631 197 V 3.777038 5.566703 198 V 3.790432 5.609361 199 V 3.838163 5.668040 200 V 3.863054 5.783595 201 V 3.915561 5.577400 202 V 3.925862 5.641399 203 V 3.932955 5.977867 204 V 3.938047 5.937814 205 V 3.963722 5.731592 206 V 3.975110 5.619475 207 V 4.023687 6.139549 208 V 4.036440 6.138563 209 V 4.043083 6.062183 210 V 4.114884 5.811149 211 V 4.121657 5.624607 212 V 4.150178 5.704628 213 V 4.177943 5.947424 214 V 4.204158 5.754806 215 V 4.293623 5.958678 216 V 4.450243 6.189243 217 V 4.595082 6.205552 218 V 4.609017 6.217580 219 V 4.633604 6.277634 220 V 4.639910 6.291325 221 V 4.663084 6.426627 222 V 4.685841 6.589917 223 V 4.757133 6.780446 224 V 4.861360 7.100689 225 V 4.951237 7.324379 226 V 5.004234 7.479120 227 V 10.613659 37.032894 228 V 24.844495 60.312598 229 V 25.088080 60.405131 230 V 25.141597 60.448884 231 V 25.184873 60.483340 232 V 25.246170 60.527536 233 V 26.972857 44.560892 234 V 27.069040 44.768260 235 V 28.306632 47.600485 236 V 219.489048 553.497521 Total kinetic energy from orbitals= 6.552240890781D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113650/Gau-1905.EIn" output file "/scratch/webmo-13362/113650/Gau-1905.EOu" message file "/scratch/webmo-13362/113650/Gau-1905.EMs" fchk file "/scratch/webmo-13362/113650/Gau-1905.EFC" mat. el file "/scratch/webmo-13362/113650/Gau-1905.EUF" Writing Wrt12E file "/scratch/webmo-13362/113650/Gau-1905.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 27966 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 8. 2-chloro-2-butanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy ------------------------------------------ 1 C 1 s Cor( 1s) 2.00000 2 C 1 s Val( 2s) 1.07075 3 C 1 s Ryd( 3s) 0.00062 4 C 1 s Ryd( 4s) 0.00009 5 C 1 s Ryd( 5s) 0.00001 6 C 1 px Val( 2p) 1.12832 7 C 1 px Ryd( 3p) 0.00261 8 C 1 px Ryd( 4p) 0.00013 9 C 1 px Ryd( 5p) 0.00004 10 C 1 py Val( 2p) 1.13333 11 C 1 py Ryd( 3p) 0.00232 12 C 1 py Ryd( 4p) 0.00007 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 1.15665 15 C 1 pz Ryd( 3p) 0.00335 16 C 1 pz Ryd( 4p) 0.00010 17 C 1 pz Ryd( 5p) 0.00003 18 C 1 dxy Ryd( 3d) 0.00227 19 C 1 dxy Ryd( 4d) 0.00006 20 C 1 dxz Ryd( 3d) 0.00250 21 C 1 dxz Ryd( 4d) 0.00003 22 C 1 dyz Ryd( 3d) 0.00160 23 C 1 dyz Ryd( 4d) 0.00006 24 C 1 dx2y2 Ryd( 3d) 0.00225 25 C 1 dx2y2 Ryd( 4d) 0.00010 26 C 1 dz2 Ryd( 3d) 0.00244 27 C 1 dz2 Ryd( 4d) 0.00010 28 C 2 s Cor( 1s) 2.00000 29 C 2 s Val( 2s) 0.97910 30 C 2 s Ryd( 3s) 0.00180 31 C 2 s Ryd( 4s) 0.00048 32 C 2 s Ryd( 5s) 0.00000 33 C 2 px Val( 2p) 1.04473 34 C 2 px Ryd( 3p) 0.00499 35 C 2 px Ryd( 4p) 0.00052 36 C 2 px Ryd( 5p) 0.00009 37 C 2 py Val( 2p) 0.86026 38 C 2 py Ryd( 3p) 0.00470 39 C 2 py Ryd( 4p) 0.00051 40 C 2 py Ryd( 5p) 0.00009 41 C 2 pz Val( 2p) 1.06483 42 C 2 pz Ryd( 3p) 0.00571 43 C 2 pz Ryd( 4p) 0.00039 44 C 2 pz Ryd( 5p) 0.00003 45 C 2 dxy Ryd( 3d) 0.00234 46 C 2 dxy Ryd( 4d) 0.00017 47 C 2 dxz Ryd( 3d) 0.00160 48 C 2 dxz Ryd( 4d) 0.00029 49 C 2 dyz Ryd( 3d) 0.00158 50 C 2 dyz Ryd( 4d) 0.00016 51 C 2 dx2y2 Ryd( 3d) 0.00309 52 C 2 dx2y2 Ryd( 4d) 0.00013 53 C 2 dz2 Ryd( 3d) 0.00232 54 C 2 dz2 Ryd( 4d) 0.00025 55 C 3 s Cor( 1s) 2.00000 56 C 3 s Val( 2s) 1.01477 57 C 3 s Ryd( 3s) 0.00184 58 C 3 s Ryd( 4s) 0.00025 59 C 3 s Ryd( 5s) 0.00002 60 C 3 px Val( 2p) 1.03873 61 C 3 px Ryd( 3p) 0.00283 62 C 3 px Ryd( 4p) 0.00048 63 C 3 px Ryd( 5p) 0.00013 64 C 3 py Val( 2p) 1.14343 65 C 3 py Ryd( 3p) 0.00406 66 C 3 py Ryd( 4p) 0.00010 67 C 3 py Ryd( 5p) 0.00006 68 C 3 pz Val( 2p) 1.12983 69 C 3 pz Ryd( 3p) 0.00325 70 C 3 pz Ryd( 4p) 0.00019 71 C 3 pz Ryd( 5p) 0.00007 72 C 3 dxy Ryd( 3d) 0.00110 73 C 3 dxy Ryd( 4d) 0.00017 74 C 3 dxz Ryd( 3d) 0.00265 75 C 3 dxz Ryd( 4d) 0.00013 76 C 3 dyz Ryd( 3d) 0.00159 77 C 3 dyz Ryd( 4d) 0.00011 78 C 3 dx2y2 Ryd( 3d) 0.00321 79 C 3 dx2y2 Ryd( 4d) 0.00018 80 C 3 dz2 Ryd( 3d) 0.00200 81 C 3 dz2 Ryd( 4d) 0.00022 82 C 4 s Cor( 1s) 2.00000 83 C 4 s Val( 2s) 1.07968 84 C 4 s Ryd( 3s) 0.00053 85 C 4 s Ryd( 4s) 0.00009 86 C 4 s Ryd( 5s) 0.00000 87 C 4 px Val( 2p) 1.10987 88 C 4 px Ryd( 3p) 0.00229 89 C 4 px Ryd( 4p) 0.00016 90 C 4 px Ryd( 5p) 0.00005 91 C 4 py Val( 2p) 1.15446 92 C 4 py Ryd( 3p) 0.00084 93 C 4 py Ryd( 4p) 0.00006 94 C 4 py Ryd( 5p) 0.00003 95 C 4 pz Val( 2p) 1.14607 96 C 4 pz Ryd( 3p) 0.00156 97 C 4 pz Ryd( 4p) 0.00004 98 C 4 pz Ryd( 5p) 0.00004 99 C 4 dxy Ryd( 3d) 0.00143 100 C 4 dxy Ryd( 4d) 0.00003 101 C 4 dxz Ryd( 3d) 0.00236 102 C 4 dxz Ryd( 4d) 0.00005 103 C 4 dyz Ryd( 3d) 0.00157 104 C 4 dyz Ryd( 4d) 0.00004 105 C 4 dx2y2 Ryd( 3d) 0.00203 106 C 4 dx2y2 Ryd( 4d) 0.00007 107 C 4 dz2 Ryd( 3d) 0.00160 108 C 4 dz2 Ryd( 4d) 0.00004 109 H 5 s Val( 1s) 0.82002 110 H 5 s Ryd( 2s) 0.00076 111 H 5 s Ryd( 3s) 0.00003 112 H 5 px Ryd( 2p) 0.00057 113 H 5 py Ryd( 2p) 0.00002 114 H 5 pz Ryd( 2p) 0.00024 115 H 6 s Val( 1s) 0.80995 116 H 6 s Ryd( 2s) 0.00076 117 H 6 s Ryd( 3s) 0.00007 118 H 6 px Ryd( 2p) 0.00007 119 H 6 py Ryd( 2p) 0.00093 120 H 6 pz Ryd( 2p) 0.00003 121 H 7 s Val( 1s) 0.82965 122 H 7 s Ryd( 2s) 0.00077 123 H 7 s Ryd( 3s) 0.00003 124 H 7 px Ryd( 2p) 0.00009 125 H 7 py Ryd( 2p) 0.00014 126 H 7 pz Ryd( 2p) 0.00070 127 H 8 s Val( 1s) 0.82578 128 H 8 s Ryd( 2s) 0.00118 129 H 8 s Ryd( 3s) 0.00006 130 H 8 px Ryd( 2p) 0.00016 131 H 8 py Ryd( 2p) 0.00103 132 H 8 pz Ryd( 2p) 0.00004 133 H 9 s Val( 1s) 0.81603 134 H 9 s Ryd( 2s) 0.00098 135 H 9 s Ryd( 3s) 0.00006 136 H 9 px Ryd( 2p) 0.00005 137 H 9 py Ryd( 2p) 0.00015 138 H 9 pz Ryd( 2p) 0.00092 139 C 10 s Cor( 1s) 2.00000 140 C 10 s Val( 2s) 1.07090 141 C 10 s Ryd( 3s) 0.00081 142 C 10 s Ryd( 4s) 0.00008 143 C 10 s Ryd( 5s) 0.00001 144 C 10 px Val( 2p) 1.18842 145 C 10 px Ryd( 3p) 0.00338 146 C 10 px Ryd( 4p) 0.00008 147 C 10 px Ryd( 5p) 0.00001 148 C 10 py Val( 2p) 1.16129 149 C 10 py Ryd( 3p) 0.00276 150 C 10 py Ryd( 5p) 0.00004 151 C 10 py Ryd( 4p) 0.00005 152 C 10 pz Val( 2p) 1.07704 153 C 10 pz Ryd( 3p) 0.00204 154 C 10 pz Ryd( 4p) 0.00021 155 C 10 pz Ryd( 5p) 0.00008 156 C 10 dxy Ryd( 3d) 0.00230 157 C 10 dxy Ryd( 4d) 0.00003 158 C 10 dxz Ryd( 3d) 0.00135 159 C 10 dxz Ryd( 4d) 0.00017 160 C 10 dyz Ryd( 3d) 0.00156 161 C 10 dyz Ryd( 4d) 0.00011 162 C 10 dx2y2 Ryd( 3d) 0.00292 163 C 10 dx2y2 Ryd( 4d) 0.00003 164 C 10 dz2 Ryd( 3d) 0.00360 165 C 10 dz2 Ryd( 4d) 0.00003 166 H 11 s Val( 1s) 0.80732 167 H 11 s Ryd( 2s) 0.00044 168 H 11 s Ryd( 3s) 0.00004 169 H 11 px Ryd( 2p) 0.00024 170 H 11 py Ryd( 2p) 0.00025 171 H 11 pz Ryd( 2p) 0.00024 172 H 12 s Val( 1s) 0.81066 173 H 12 s Ryd( 2s) 0.00060 174 H 12 s Ryd( 3s) 0.00007 175 H 12 px Ryd( 2p) 0.00063 176 H 12 py Ryd( 2p) 0.00001 177 H 12 pz Ryd( 2p) 0.00018 178 H 13 s Val( 1s) 0.82117 179 H 13 s Ryd( 2s) 0.00072 180 H 13 s Ryd( 3s) 0.00007 181 H 13 px Ryd( 2p) 0.00011 182 H 13 py Ryd( 2p) 0.00077 183 H 13 pz Ryd( 2p) 0.00004 184 Cl 14 s Cor( 1s) 2.00000 185 Cl 14 s Cor( 2s) 1.99999 186 Cl 14 s Val( 3s) 1.84962 187 Cl 14 s Ryd( 4s) 0.00074 188 Cl 14 s Ryd( 5s) 0.00002 189 Cl 14 s Ryd( 6s) 0.00001 190 Cl 14 s Ryd( 7s) 0.00000 191 Cl 14 px Cor( 2p) 2.00000 192 Cl 14 px Val( 3p) 1.91061 193 Cl 14 px Ryd( 4p) 0.00162 194 Cl 14 px Ryd( 5p) 0.00007 195 Cl 14 px Ryd( 6p) 0.00000 196 Cl 14 px Ryd( 7p) 0.00000 197 Cl 14 py Cor( 2p) 2.00000 198 Cl 14 py Val( 3p) 1.37557 199 Cl 14 py Ryd( 4p) 0.00251 200 Cl 14 py Ryd( 5p) 0.00012 201 Cl 14 py Ryd( 6p) 0.00001 202 Cl 14 py Ryd( 7p) 0.00000 203 Cl 14 pz Cor( 2p) 2.00000 204 Cl 14 pz Val( 3p) 1.97721 205 Cl 14 pz Ryd( 4p) 0.00148 206 Cl 14 pz Ryd( 5p) 0.00007 207 Cl 14 pz Ryd( 6p) 0.00000 208 Cl 14 pz Ryd( 7p) 0.00000 209 Cl 14 dxy Ryd( 3d) 0.00359 210 Cl 14 dxy Ryd( 4d) 0.00003 211 Cl 14 dxz Ryd( 3d) 0.00022 212 Cl 14 dxz Ryd( 4d) 0.00001 213 Cl 14 dyz Ryd( 3d) 0.00087 214 Cl 14 dyz Ryd( 4d) 0.00003 215 Cl 14 dx2y2 Ryd( 3d) 0.00574 216 Cl 14 dx2y2 Ryd( 4d) 0.00002 217 Cl 14 dz2 Ryd( 3d) 0.00295 218 Cl 14 dz2 Ryd( 4d) 0.00001 219 H 15 s Val( 1s) 0.81053 220 H 15 s Ryd( 2s) 0.00054 221 H 15 s Ryd( 3s) 0.00007 222 H 15 px Ryd( 2p) 0.00003 223 H 15 py Ryd( 2p) 0.00009 224 H 15 pz Ryd( 2p) 0.00076 225 H 16 s Val( 1s) 0.82105 226 H 16 s Ryd( 2s) 0.00085 227 H 16 s Ryd( 3s) 0.00007 228 H 16 px Ryd( 2p) 0.00005 229 H 16 py Ryd( 2p) 0.00091 230 H 16 pz Ryd( 2p) 0.00002 231 H 17 s Val( 1s) 0.80987 232 H 17 s Ryd( 2s) 0.00066 233 H 17 s Ryd( 3s) 0.00007 234 H 17 px Ryd( 2p) 0.00069 235 H 17 py Ryd( 2p) 0.00002 236 H 17 pz Ryd( 2p) 0.00013 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50988 2.00000 4.48904 0.02083 6.50988 C 2 0.01985 2.00000 3.94891 0.03124 5.98015 C 3 -0.35138 2.00000 4.32676 0.02462 6.35138 C 4 -0.50499 2.00000 4.49008 0.01491 6.50499 H 5 0.17836 0.00000 0.82002 0.00162 0.82164 H 6 0.18820 0.00000 0.80995 0.00185 0.81180 H 7 0.16861 0.00000 0.82965 0.00174 0.83139 H 8 0.17175 0.00000 0.82578 0.00247 0.82825 H 9 0.18182 0.00000 0.81603 0.00215 0.81818 C 10 -0.51929 2.00000 4.49765 0.02164 6.51929 H 11 0.19146 0.00000 0.80732 0.00122 0.80854 H 12 0.18785 0.00000 0.81066 0.00149 0.81215 H 13 0.17712 0.00000 0.82117 0.00170 0.82288 Cl 14 -0.13311 9.99999 7.11301 0.02011 17.13311 H 15 0.18799 0.00000 0.81053 0.00149 0.81201 H 16 0.17704 0.00000 0.82105 0.00191 0.82296 H 17 0.18857 0.00000 0.80987 0.00156 0.81143 ==================================================================== * Total * 0.00000 19.99999 37.84747 0.15254 58.00000 Natural Population --------------------------------------------------------- Core 19.99999 ( 99.9999% of 20) Valence 37.84747 ( 99.5986% of 38) Natural Minimal Basis 57.84746 ( 99.7370% of 58) Natural Rydberg Basis 0.15254 ( 0.2630% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.07)2p( 3.42)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.98)2p( 2.97)3p( 0.02)3d( 0.01) C 3 [core]2s( 1.01)2p( 3.31)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.08)2p( 3.41)3d( 0.01) H 5 1s( 0.82) H 6 1s( 0.81) H 7 1s( 0.83) H 8 1s( 0.83) H 9 1s( 0.82) C 10 [core]2s( 1.07)2p( 3.43)3p( 0.01)3d( 0.01) H 11 1s( 0.81) H 12 1s( 0.81) H 13 1s( 0.82) Cl 14 [core]3s( 1.85)3p( 5.26)3d( 0.01)4p( 0.01) H 15 1s( 0.81) H 16 1s( 0.82) H 17 1s( 0.81) Fock matrix unavailable for this density; can't print NAO Fock matrix NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 57.71274 0.28726 10 16 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99999 (100.000% of 20) Valence Lewis 37.71275 ( 99.244% of 38) ================== ============================= Total Lewis 57.71274 ( 99.505% of 58) ----------------------------------------------------- Valence non-Lewis 0.21849 ( 0.377% of 58) Rydberg non-Lewis 0.06877 ( 0.119% of 58) ================== ============================= Total non-Lewis 0.28726 ( 0.495% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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 0.0000 2. (2.00000) CR ( 1) C 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 0.0000 3. (2.00000) CR ( 1) C 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 0.0000 4. (2.00000) CR ( 1) C 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 0.0000 5. (2.00000) CR ( 1) C 10 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 0.0000 6. (2.00000) CR ( 1)Cl 14 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 14 s(100.00%) 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 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 8. (2.00000) CR ( 3)Cl 14 s( 0.00%)p 1.00(100.00%) 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 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 9. (2.00000) CR ( 4)Cl 14 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 0.0000 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 0.0000 0.0000 10. (2.00000) CR ( 5)Cl 14 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 0.0000 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 0.0000 11. (1.99376) LP ( 1)Cl 14 s( 82.30%)p 0.21( 17.64%)d 0.00( 0.06%) 0.0000 0.0000 0.9072 -0.0058 -0.0001 -0.0001 0.0000 0.0000 -0.1487 0.0055 -0.0012 0.0000 -0.0002 0.0000 0.3919 -0.0180 0.0023 0.0002 -0.0005 0.0000 0.0194 0.0003 0.0001 -0.0001 0.0000 0.0128 0.0007 0.0000 0.0000 -0.0001 0.0001 0.0168 0.0010 0.0122 0.0006 12. (1.97781) LP ( 2)Cl 14 s( 0.04%)p99.99( 99.95%)d 0.32( 0.01%) 0.0000 0.0000 0.0200 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0365 0.0011 0.0002 0.0001 -0.0001 0.0000 0.0168 -0.0002 0.0001 0.0001 0.0000 0.0000 -0.9988 -0.0127 -0.0027 0.0003 0.0002 -0.0007 0.0002 -0.0040 0.0007 0.0102 -0.0017 0.0002 0.0000 0.0018 -0.0002 13. (1.97722) LP ( 3)Cl 14 s( 0.02%)p99.99( 99.96%)d 0.57( 0.01%) 0.0000 0.0000 0.0153 -0.0003 -0.0005 0.0000 0.0000 0.0000 0.9458 0.0129 0.0013 0.0001 0.0000 0.0000 0.3214 0.0038 0.0001 0.0001 0.0000 0.0000 0.0403 0.0006 0.0001 -0.0001 0.0001 -0.0085 0.0014 0.0019 -0.0003 0.0005 -0.0001 0.0073 -0.0012 0.0001 0.0000 14. (1.98344) BD ( 1) C 1- C 2 ( 48.18%) 0.6941* C 1 s( 31.18%)p 2.20( 68.51%)d 0.01( 0.31%) 0.0000 0.5583 -0.0122 -0.0012 0.0016 0.5591 -0.0013 -0.0091 -0.0009 0.4495 -0.0120 -0.0072 -0.0008 0.4124 -0.0054 -0.0068 -0.0006 0.0348 -0.0019 0.0326 -0.0017 0.0248 -0.0011 0.0108 -0.0017 -0.0071 0.0003 ( 51.82%) 0.7199* C 2 s( 28.16%)p 2.55( 71.67%)d 0.01( 0.16%) 0.0000 0.5306 -0.0092 -0.0024 -0.0001 -0.5958 -0.0110 0.0049 -0.0032 -0.4231 0.0023 -0.0025 -0.0012 -0.4272 -0.0027 0.0033 -0.0009 0.0256 -0.0022 0.0233 -0.0046 0.0179 -0.0016 0.0094 -0.0003 -0.0030 0.0017 15. (1.98958) BD ( 1) C 1- H 15 ( 59.37%) 0.7706* C 1 s( 23.10%)p 3.32( 76.69%)d 0.01( 0.21%) 0.0000 0.4806 0.0025 0.0004 -0.0006 -0.0702 0.0178 -0.0008 -0.0012 0.2577 0.0138 -0.0002 -0.0006 -0.8337 -0.0029 -0.0047 -0.0007 0.0026 -0.0024 -0.0007 0.0015 -0.0265 0.0003 -0.0062 0.0006 0.0363 0.0033 ( 40.63%) 0.6374* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0003 -0.0003 0.0038 -0.0089 0.0298 16. (1.98134) BD ( 1) C 1- H 16 ( 58.77%) 0.7666* C 1 s( 22.55%)p 3.42( 77.22%)d 0.01( 0.22%) 0.0000 0.4749 0.0049 0.0008 -0.0003 0.2180 0.0199 0.0000 -0.0004 -0.8509 0.0038 -0.0011 -0.0001 -0.0080 0.0120 -0.0001 -0.0006 -0.0273 0.0016 0.0043 -0.0022 -0.0045 0.0011 -0.0288 -0.0044 -0.0247 -0.0005 ( 41.23%) 0.6421* H 16 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0012 -0.0003 -0.0054 0.0329 0.0019 17. (1.99009) BD ( 1) C 1- H 17 ( 59.41%) 0.7708* C 1 s( 23.11%)p 3.32( 76.68%)d 0.01( 0.21%) 0.0000 0.4808 0.0029 0.0006 -0.0006 -0.7944 0.0034 -0.0044 -0.0014 0.0610 0.0101 -0.0012 -0.0004 0.3625 0.0204 0.0013 -0.0008 -0.0075 -0.0005 -0.0337 -0.0004 0.0072 -0.0022 0.0284 0.0030 -0.0046 -0.0027 ( 40.59%) 0.6371* H 17 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0005 -0.0003 0.0281 -0.0025 -0.0109 18. (1.98123) BD ( 1) C 2- C 3 ( 51.34%) 0.7165* C 2 s( 28.76%)p 2.47( 71.06%)d 0.01( 0.17%) 0.0000 0.5362 -0.0078 0.0038 0.0004 0.7499 0.0006 0.0039 0.0051 0.0042 -0.0021 -0.0013 -0.0009 -0.3847 -0.0106 0.0034 -0.0005 -0.0009 -0.0003 -0.0285 0.0038 0.0006 0.0002 0.0292 -0.0017 -0.0069 0.0010 ( 48.66%) 0.6976* C 3 s( 29.39%)p 2.39( 70.31%)d 0.01( 0.30%) 0.0000 0.5421 -0.0050 0.0037 0.0017 -0.7308 0.0073 0.0100 -0.0002 0.0598 -0.0044 -0.0006 0.0002 0.4065 0.0042 -0.0067 -0.0026 -0.0030 0.0013 -0.0401 -0.0016 0.0065 0.0026 0.0368 -0.0014 -0.0046 -0.0020 19. (1.98446) BD ( 1) C 2- C 10 ( 51.57%) 0.7182* C 2 s( 28.13%)p 2.55( 71.71%)d 0.01( 0.16%) 0.0000 0.5303 -0.0113 -0.0007 -0.0001 0.0416 -0.0066 0.0007 0.0012 -0.2190 0.0006 -0.0025 -0.0011 0.8168 0.0135 -0.0053 0.0013 0.0000 0.0005 0.0033 -0.0002 -0.0177 0.0018 -0.0003 0.0016 0.0352 -0.0055 ( 48.43%) 0.6959* C 10 s( 31.12%)p 2.20( 68.53%)d 0.01( 0.35%) 0.0000 0.5578 -0.0118 0.0018 0.0010 -0.0429 0.0057 0.0006 -0.0003 0.2582 -0.0100 -0.0041 -0.0006 -0.7851 0.0072 0.0124 0.0011 -0.0013 -0.0001 0.0053 -0.0003 -0.0285 0.0012 -0.0028 -0.0007 0.0511 -0.0032 20. (1.97844) BD ( 1) C 2-Cl 14 ( 41.54%) 0.6445* C 2 s( 15.11%)p 5.59( 84.46%)d 0.03( 0.42%) 0.0000 0.3866 0.0405 0.0008 -0.0004 -0.2796 0.0014 -0.0032 0.0020 0.8749 -0.0240 0.0167 -0.0093 -0.0002 -0.0003 -0.0002 -0.0004 -0.0332 -0.0052 0.0000 0.0000 -0.0001 -0.0001 -0.0446 -0.0062 -0.0324 -0.0040 ( 58.46%) 0.7646*Cl 14 s( 17.66%)p 4.61( 81.49%)d 0.05( 0.85%) 0.0000 0.0000 0.4196 0.0225 0.0002 0.0003 0.0000 0.0000 0.2840 -0.0111 -0.0027 0.0000 -0.0001 0.0000 -0.8561 0.0346 0.0092 -0.0004 -0.0002 0.0000 0.0043 -0.0001 0.0000 0.0001 0.0000 -0.0471 0.0005 0.0000 0.0001 -0.0005 0.0000 -0.0638 0.0010 -0.0465 0.0011 21. (1.99016) BD ( 1) C 3- C 4 ( 51.20%) 0.7155* C 3 s( 28.41%)p 2.51( 71.38%)d 0.01( 0.21%) 0.0000 0.5325 -0.0232 -0.0063 -0.0011 0.6368 -0.0267 -0.0033 0.0019 0.4071 0.0005 -0.0029 -0.0022 0.3761 0.0182 -0.0024 -0.0022 0.0269 -0.0009 0.0255 -0.0020 0.0236 0.0034 0.0117 -0.0001 -0.0024 -0.0032 ( 48.80%) 0.6986* C 4 s( 30.09%)p 2.32( 69.68%)d 0.01( 0.23%) 0.0000 0.5483 -0.0159 -0.0023 0.0001 -0.6328 -0.0035 0.0075 -0.0035 -0.4050 0.0078 0.0049 -0.0017 -0.3632 0.0174 0.0028 -0.0020 0.0297 0.0023 0.0263 0.0011 0.0175 0.0015 0.0162 -0.0016 -0.0102 -0.0004 22. (1.97241) BD ( 1) C 3- H 8 ( 58.54%) 0.7651* C 3 s( 20.80%)p 3.80( 78.98%)d 0.01( 0.22%) 0.0000 0.4558 0.0139 0.0018 -0.0002 0.2185 -0.0081 0.0031 0.0029 -0.8569 -0.0132 -0.0044 0.0004 -0.0861 0.0135 -0.0003 -0.0007 -0.0117 0.0033 -0.0001 0.0004 -0.0007 -0.0031 -0.0366 -0.0030 -0.0262 0.0007 ( 41.46%) 0.6439* H 8 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0021 -0.0002 -0.0105 0.0347 0.0055 23. (1.98131) BD ( 1) C 3- H 9 ( 59.15%) 0.7691* C 3 s( 21.41%)p 3.66( 78.40%)d 0.01( 0.19%) 0.0000 0.4625 0.0121 0.0013 -0.0005 -0.0929 -0.0147 0.0007 0.0006 0.3047 0.0107 0.0018 -0.0005 -0.8259 -0.0076 -0.0071 -0.0021 -0.0050 0.0001 0.0135 0.0005 -0.0273 -0.0002 -0.0016 -0.0026 0.0303 0.0056 ( 40.85%) 0.6392* H 9 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0015 -0.0002 0.0032 -0.0113 0.0327 24. (1.99026) BD ( 1) C 4- H 5 ( 58.88%) 0.7673* C 4 s( 23.01%)p 3.34( 76.79%)d 0.01( 0.19%) 0.0000 0.4797 0.0025 0.0006 -0.0002 0.7206 -0.0006 0.0068 -0.0006 -0.0327 -0.0084 0.0013 -0.0002 -0.4973 -0.0131 0.0007 0.0012 -0.0039 0.0000 -0.0357 0.0015 0.0058 0.0022 0.0241 0.0008 0.0041 0.0016 ( 41.12%) 0.6412* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0002 -0.0001 -0.0253 0.0004 0.0160 25. (1.99040) BD ( 1) C 4- H 6 ( 59.47%) 0.7711* C 4 s( 23.62%)p 3.23( 76.20%)d 0.01( 0.18%) 0.0000 0.4860 0.0062 0.0010 0.0002 -0.1938 -0.0159 0.0023 -0.0005 0.8407 -0.0006 0.0024 -0.0009 0.1316 -0.0035 0.0011 -0.0004 -0.0202 -0.0011 -0.0013 0.0012 0.0086 -0.0007 -0.0293 -0.0026 -0.0218 -0.0006 ( 40.53%) 0.6367* H 6 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0012 -0.0002 0.0073 -0.0334 -0.0046 26. (1.99057) BD ( 1) C 4- H 7 ( 58.47%) 0.7646* C 4 s( 23.26%)p 3.29( 76.55%)d 0.01( 0.19%) 0.0000 0.4823 0.0060 0.0005 -0.0001 0.1982 -0.0137 0.0037 0.0001 -0.3540 -0.0105 0.0011 0.0003 0.7750 -0.0010 0.0003 -0.0009 -0.0038 0.0020 0.0102 -0.0024 -0.0308 -0.0012 -0.0063 0.0007 0.0276 -0.0014 ( 41.53%) 0.6445* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0009 -0.0001 -0.0086 0.0120 -0.0286 27. (1.98932) BD ( 1) C 10- H 11 ( 59.53%) 0.7716* C 10 s( 23.30%)p 3.28( 76.49%)d 0.01( 0.22%) 0.0000 0.4827 0.0021 -0.0010 -0.0003 0.5277 0.0096 0.0019 -0.0001 0.5063 0.0121 0.0007 -0.0008 0.4791 -0.0148 0.0040 0.0022 0.0332 -0.0004 0.0224 0.0029 0.0210 0.0033 -0.0006 0.0005 -0.0093 0.0011 ( 40.47%) 0.6361* H 11 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 -0.0002 -0.0160 -0.0165 -0.0160 28. (1.98998) BD ( 1) C 10- H 12 ( 59.38%) 0.7706* C 10 s( 23.02%)p 3.33( 76.76%)d 0.01( 0.22%) 0.0000 0.4798 0.0023 -0.0003 -0.0004 -0.7876 -0.0154 -0.0039 0.0000 0.0018 0.0030 -0.0008 -0.0001 0.3830 -0.0165 0.0037 0.0020 -0.0031 0.0010 -0.0229 -0.0050 -0.0007 0.0010 0.0371 0.0002 -0.0146 -0.0003 ( 40.62%) 0.6373* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0006 -0.0003 0.0266 -0.0009 -0.0136 29. (1.98097) BD ( 1) C 10- H 13 ( 58.75%) 0.7665* C 10 s( 22.50%)p 3.43( 77.26%)d 0.01( 0.23%) 0.0000 0.4744 0.0051 -0.0002 -0.0003 0.3101 0.0025 0.0007 0.0001 -0.8207 -0.0010 -0.0006 0.0003 0.0484 -0.0232 0.0003 0.0013 -0.0280 -0.0008 -0.0034 0.0016 0.0080 -0.0035 -0.0316 -0.0009 -0.0210 -0.0030 ( 41.25%) 0.6423* H 13 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 -0.0003 -0.0105 0.0299 -0.0044 ---------------- non-Lewis ---------------------------------------------------- 30. (0.02107) BD*( 1) C 1- C 2 ( 51.82%) 0.7199* C 1 s( 31.18%)p 2.20( 68.51%)d 0.01( 0.31%) 0.0000 0.5583 -0.0122 -0.0012 0.0016 0.5591 -0.0013 -0.0091 -0.0009 0.4495 -0.0120 -0.0072 -0.0008 0.4124 -0.0054 -0.0068 -0.0006 0.0348 -0.0019 0.0326 -0.0017 0.0248 -0.0011 0.0108 -0.0017 -0.0071 0.0003 ( 48.18%) -0.6941* C 2 s( 28.16%)p 2.55( 71.67%)d 0.01( 0.16%) 0.0000 0.5306 -0.0092 -0.0024 -0.0001 -0.5958 -0.0110 0.0049 -0.0032 -0.4231 0.0023 -0.0025 -0.0012 -0.4272 -0.0027 0.0033 -0.0009 0.0256 -0.0022 0.0233 -0.0046 0.0179 -0.0016 0.0094 -0.0003 -0.0030 0.0017 31. (0.00515) BD*( 1) C 1- H 15 ( 40.63%) 0.6374* C 1 s( 23.10%)p 3.32( 76.69%)d 0.01( 0.21%) 0.0000 -0.4806 -0.0025 -0.0004 0.0006 0.0702 -0.0178 0.0008 0.0012 -0.2577 -0.0138 0.0002 0.0006 0.8337 0.0029 0.0047 0.0007 -0.0026 0.0024 0.0007 -0.0015 0.0265 -0.0003 0.0062 -0.0006 -0.0363 -0.0033 ( 59.37%) -0.7706* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0003 0.0003 -0.0038 0.0089 -0.0298 32. (0.00846) BD*( 1) C 1- H 16 ( 41.23%) 0.6421* C 1 s( 22.55%)p 3.42( 77.22%)d 0.01( 0.22%) 0.0000 -0.4749 -0.0049 -0.0008 0.0003 -0.2180 -0.0199 0.0000 0.0004 0.8509 -0.0038 0.0011 0.0001 0.0080 -0.0120 0.0001 0.0006 0.0273 -0.0016 -0.0043 0.0022 0.0045 -0.0011 0.0288 0.0044 0.0247 0.0005 ( 58.77%) -0.7666* H 16 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0012 0.0003 0.0054 -0.0329 -0.0019 33. (0.00479) BD*( 1) C 1- H 17 ( 40.59%) 0.6371* C 1 s( 23.11%)p 3.32( 76.68%)d 0.01( 0.21%) 0.0000 -0.4808 -0.0029 -0.0006 0.0006 0.7944 -0.0034 0.0044 0.0014 -0.0610 -0.0101 0.0012 0.0004 -0.3625 -0.0204 -0.0013 0.0008 0.0075 0.0005 0.0337 0.0004 -0.0072 0.0022 -0.0284 -0.0030 0.0046 0.0027 ( 59.41%) -0.7708* H 17 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0005 0.0003 -0.0281 0.0025 0.0109 34. (0.03041) BD*( 1) C 2- C 3 ( 48.66%) 0.6976* C 2 s( 28.76%)p 2.47( 71.06%)d 0.01( 0.17%) 0.0000 -0.5362 0.0078 -0.0038 -0.0004 -0.7499 -0.0006 -0.0039 -0.0051 -0.0042 0.0021 0.0013 0.0009 0.3847 0.0106 -0.0034 0.0005 0.0009 0.0003 0.0285 -0.0038 -0.0006 -0.0002 -0.0292 0.0017 0.0069 -0.0010 ( 51.34%) -0.7165* C 3 s( 29.39%)p 2.39( 70.31%)d 0.01( 0.30%) 0.0000 -0.5421 0.0050 -0.0037 -0.0017 0.7308 -0.0073 -0.0100 0.0002 -0.0598 0.0044 0.0006 -0.0002 -0.4065 -0.0042 0.0067 0.0026 0.0030 -0.0013 0.0401 0.0016 -0.0065 -0.0026 -0.0368 0.0014 0.0046 0.0020 35. (0.02470) BD*( 1) C 2- C 10 ( 48.43%) 0.6959* C 2 s( 28.13%)p 2.55( 71.71%)d 0.01( 0.16%) 0.0000 -0.5303 0.0113 0.0007 0.0001 -0.0416 0.0066 -0.0007 -0.0012 0.2190 -0.0006 0.0025 0.0011 -0.8168 -0.0135 0.0053 -0.0013 0.0000 -0.0005 -0.0033 0.0002 0.0177 -0.0018 0.0003 -0.0016 -0.0352 0.0055 ( 51.57%) -0.7182* C 10 s( 31.12%)p 2.20( 68.53%)d 0.01( 0.35%) 0.0000 -0.5578 0.0118 -0.0018 -0.0010 0.0429 -0.0057 -0.0006 0.0003 -0.2582 0.0100 0.0041 0.0006 0.7851 -0.0072 -0.0124 -0.0011 0.0013 0.0001 -0.0053 0.0003 0.0285 -0.0012 0.0028 0.0007 -0.0511 0.0032 36. (0.05369) BD*( 1) C 2-Cl 14 ( 58.46%) 0.7646* C 2 s( 15.11%)p 5.59( 84.46%)d 0.03( 0.42%) 0.0000 0.3866 0.0405 0.0008 -0.0004 -0.2796 0.0014 -0.0032 0.0020 0.8749 -0.0240 0.0167 -0.0093 -0.0002 -0.0003 -0.0002 -0.0004 -0.0332 -0.0052 0.0000 0.0000 -0.0001 -0.0001 -0.0446 -0.0062 -0.0324 -0.0040 ( 41.54%) -0.6445*Cl 14 s( 17.66%)p 4.61( 81.49%)d 0.05( 0.85%) 0.0000 0.0000 0.4196 0.0225 0.0002 0.0003 0.0000 0.0000 0.2840 -0.0111 -0.0027 0.0000 -0.0001 0.0000 -0.8561 0.0346 0.0092 -0.0004 -0.0002 0.0000 0.0043 -0.0001 0.0000 0.0001 0.0000 -0.0471 0.0005 0.0000 0.0001 -0.0005 0.0000 -0.0638 0.0010 -0.0465 0.0011 37. (0.00586) BD*( 1) C 3- C 4 ( 48.80%) 0.6986* C 3 s( 28.41%)p 2.51( 71.38%)d 0.01( 0.21%) 0.0000 -0.5325 0.0232 0.0063 0.0011 -0.6368 0.0267 0.0033 -0.0019 -0.4071 -0.0005 0.0029 0.0022 -0.3761 -0.0182 0.0024 0.0022 -0.0269 0.0009 -0.0255 0.0020 -0.0236 -0.0034 -0.0117 0.0001 0.0024 0.0032 ( 51.20%) -0.7155* C 4 s( 30.09%)p 2.32( 69.68%)d 0.01( 0.23%) 0.0000 -0.5483 0.0159 0.0023 -0.0001 0.6328 0.0035 -0.0075 0.0035 0.4050 -0.0078 -0.0049 0.0017 0.3632 -0.0174 -0.0028 0.0020 -0.0297 -0.0023 -0.0263 -0.0011 -0.0175 -0.0015 -0.0162 0.0016 0.0102 0.0004 38. (0.01549) BD*( 1) C 3- H 8 ( 41.46%) 0.6439* C 3 s( 20.80%)p 3.80( 78.98%)d 0.01( 0.22%) 0.0000 -0.4558 -0.0139 -0.0018 0.0002 -0.2185 0.0081 -0.0031 -0.0029 0.8569 0.0132 0.0044 -0.0004 0.0861 -0.0135 0.0003 0.0007 0.0117 -0.0033 0.0001 -0.0004 0.0007 0.0031 0.0366 0.0030 0.0262 -0.0007 ( 58.54%) -0.7651* H 8 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0021 0.0002 0.0105 -0.0347 -0.0055 39. (0.01289) BD*( 1) C 3- H 9 ( 40.85%) 0.6392* C 3 s( 21.41%)p 3.66( 78.40%)d 0.01( 0.19%) 0.0000 -0.4625 -0.0121 -0.0013 0.0005 0.0929 0.0147 -0.0007 -0.0006 -0.3047 -0.0107 -0.0018 0.0005 0.8259 0.0076 0.0071 0.0021 0.0050 -0.0001 -0.0135 -0.0005 0.0273 0.0002 0.0016 0.0026 -0.0303 -0.0056 ( 59.15%) -0.7691* H 9 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0015 0.0002 -0.0032 0.0113 -0.0327 40. (0.00409) BD*( 1) C 4- H 5 ( 41.12%) 0.6412* C 4 s( 23.01%)p 3.34( 76.79%)d 0.01( 0.19%) 0.0000 -0.4797 -0.0025 -0.0006 0.0002 -0.7206 0.0006 -0.0068 0.0006 0.0327 0.0084 -0.0013 0.0002 0.4973 0.0131 -0.0007 -0.0012 0.0039 0.0000 0.0357 -0.0015 -0.0058 -0.0022 -0.0241 -0.0008 -0.0041 -0.0016 ( 58.88%) -0.7673* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0002 0.0001 0.0253 -0.0004 -0.0160 41. (0.00696) BD*( 1) C 4- H 6 ( 40.53%) 0.6367* C 4 s( 23.62%)p 3.23( 76.20%)d 0.01( 0.18%) 0.0000 -0.4860 -0.0062 -0.0010 -0.0002 0.1938 0.0159 -0.0023 0.0005 -0.8407 0.0006 -0.0024 0.0009 -0.1316 0.0035 -0.0011 0.0004 0.0202 0.0011 0.0013 -0.0012 -0.0086 0.0007 0.0293 0.0026 0.0218 0.0006 ( 59.47%) -0.7711* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0012 0.0002 -0.0073 0.0334 0.0046 42. (0.00644) BD*( 1) C 4- H 7 ( 41.53%) 0.6445* C 4 s( 23.26%)p 3.29( 76.55%)d 0.01( 0.19%) 0.0000 -0.4823 -0.0060 -0.0005 0.0001 -0.1982 0.0137 -0.0037 -0.0001 0.3540 0.0105 -0.0011 -0.0003 -0.7750 0.0010 -0.0003 0.0009 0.0038 -0.0020 -0.0102 0.0024 0.0308 0.0012 0.0063 -0.0007 -0.0276 0.0014 ( 58.47%) -0.7646* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0009 0.0001 0.0086 -0.0120 0.0286 43. (0.00500) BD*( 1) C 10- H 11 ( 40.47%) 0.6361* C 10 s( 23.30%)p 3.28( 76.49%)d 0.01( 0.22%) 0.0000 -0.4827 -0.0021 0.0010 0.0003 -0.5277 -0.0096 -0.0019 0.0001 -0.5063 -0.0121 -0.0007 0.0008 -0.4791 0.0148 -0.0040 -0.0022 -0.0332 0.0004 -0.0224 -0.0029 -0.0210 -0.0033 0.0006 -0.0005 0.0093 -0.0011 ( 59.53%) -0.7716* H 11 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 0.0002 0.0160 0.0165 0.0160 44. (0.00523) BD*( 1) C 10- H 12 ( 40.62%) 0.6373* C 10 s( 23.02%)p 3.33( 76.76%)d 0.01( 0.22%) 0.0000 -0.4798 -0.0023 0.0003 0.0004 0.7876 0.0154 0.0039 0.0000 -0.0018 -0.0030 0.0008 0.0001 -0.3830 0.0165 -0.0037 -0.0020 0.0031 -0.0010 0.0229 0.0050 0.0007 -0.0010 -0.0371 -0.0002 0.0146 0.0003 ( 59.38%) -0.7706* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0006 0.0003 -0.0266 0.0009 0.0136 45. (0.00827) BD*( 1) C 10- H 13 ( 41.25%) 0.6423* C 10 s( 22.50%)p 3.43( 77.26%)d 0.01( 0.23%) 0.0000 -0.4744 -0.0051 0.0002 0.0003 -0.3101 -0.0025 -0.0007 -0.0001 0.8207 0.0010 0.0006 -0.0003 -0.0484 0.0232 -0.0003 -0.0013 0.0280 0.0008 0.0034 -0.0016 -0.0080 0.0035 0.0316 0.0009 0.0210 0.0030 ( 58.75%) -0.7665* H 13 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 0.0003 0.0105 -0.0299 0.0044 46. (0.00372) RY ( 1) C 1 s( 0.72%)p99.99( 95.41%)d 5.39( 3.87%) 0.0000 0.0011 0.0717 0.0451 -0.0032 0.0154 -0.5084 0.0273 0.0046 0.0028 -0.0954 0.0065 -0.0054 -0.0192 0.8270 -0.0332 -0.0076 -0.0005 0.0532 -0.0429 -0.0356 0.0722 -0.0795 0.0546 0.0427 -0.0260 -0.1255 47. (0.00277) RY ( 2) C 1 s( 0.22%)p99.99( 95.19%)d20.51( 4.59%) 0.0000 0.0065 -0.0215 0.0400 -0.0117 0.0057 -0.5175 0.0081 -0.0180 -0.0133 0.7934 0.0114 -0.0063 0.0036 -0.2313 0.0068 -0.0157 0.1002 -0.0774 0.0270 0.0243 0.0438 -0.0704 0.0190 0.1312 0.0540 0.0347 48. (0.00072) RY ( 3) C 1 s( 53.01%)p 0.59( 31.49%)d 0.29( 15.51%) 0.0000 -0.0079 0.7180 -0.1174 0.0275 0.0181 0.3095 0.0769 0.1083 0.0030 0.2864 -0.0270 0.2633 0.0121 0.1762 0.0551 0.1215 -0.0124 0.0192 0.0987 -0.0364 -0.1322 0.0433 0.3375 -0.0300 0.0862 0.0437 49. (0.00024) RY ( 4) C 1 s( 23.59%)p 0.79( 18.74%)d 2.44( 57.67%) 0.0000 -0.0011 0.2629 0.4026 0.0687 -0.0035 0.0812 -0.2452 0.1868 0.0405 0.1390 0.1700 -0.1014 -0.0007 0.0686 -0.0476 0.1367 -0.1732 0.0231 -0.0653 0.0212 -0.0294 0.0809 -0.4982 0.0274 -0.5152 0.1397 50. (0.00014) RY ( 5) C 1 s( 16.07%)p 0.58( 9.28%)d 4.64( 74.65%) 0.0000 0.0032 0.3841 -0.0862 0.0758 -0.0115 -0.0914 -0.0816 0.0685 -0.0228 -0.2220 -0.0743 -0.0397 -0.0053 -0.1163 0.0446 0.0228 0.6201 -0.2097 -0.2111 0.2141 0.2848 -0.0642 -0.2949 0.1572 0.1656 -0.0568 51. (0.00012) RY ( 6) C 1 s( 4.58%)p 1.39( 6.38%)d19.45( 89.04%) 0.0000 -0.0030 -0.1326 0.1656 -0.0279 0.0154 0.0233 0.0632 -0.1905 -0.0112 0.0136 -0.0622 -0.0701 -0.0145 0.0861 0.0759 0.0148 0.3825 -0.2716 -0.3230 0.1610 -0.2563 0.2432 0.4021 -0.1214 -0.3883 0.2966 52. (0.00009) RY ( 7) C 1 s( 6.62%)p10.46( 69.21%)d 3.65( 24.18%) 53. (0.00005) RY ( 8) C 1 s( 7.28%)p 8.40( 61.15%)d 4.34( 31.57%) 54. (0.00004) RY ( 9) C 1 s( 21.03%)p 1.03( 21.63%)d 2.73( 57.34%) 55. (0.00002) RY (10) C 1 s( 15.82%)p 3.56( 56.29%)d 1.76( 27.89%) 56. (0.00001) RY (11) C 1 s( 11.46%)p 3.87( 44.33%)d 3.86( 44.22%) 57. (0.00000) RY (12) C 1 s( 26.41%)p 0.92( 24.40%)d 1.86( 49.19%) 58. (0.00000) RY (13) C 1 s( 23.63%)p 1.45( 34.30%)d 1.78( 42.07%) 59. (0.00000) RY (14) C 1 s( 37.79%)p 0.54( 20.34%)d 1.11( 41.87%) 60. (0.00000) RY (15) C 1 s( 3.33%)p11.59( 38.64%)d17.40( 58.02%) 61. (0.00000) RY (16) C 1 s( 2.85%)p 7.41( 21.14%)d26.65( 76.00%) 62. (0.00000) RY (17) C 1 s( 6.62%)p 4.78( 31.63%)d 9.32( 61.75%) 63. (0.00000) RY (18) C 1 s( 3.38%)p 4.62( 15.59%)d24.00( 81.04%) 64. (0.00000) RY (19) C 1 s( 13.63%)p 0.85( 11.61%)d 5.49( 74.76%) 65. (0.00000) RY (20) C 1 s( 8.82%)p 5.50( 48.52%)d 4.83( 42.65%) 66. (0.00000) RY (21) C 1 s( 10.44%)p 7.44( 77.68%)d 1.14( 11.88%) 67. (0.00000) RY (22) C 1 s( 2.75%)p24.73( 67.96%)d10.66( 29.30%) 68. (0.00674) RY ( 1) C 2 s( 1.17%)p79.98( 93.18%)d 4.85( 5.65%) 0.0000 -0.0076 0.0948 0.0505 0.0070 0.0055 -0.4942 -0.0566 0.0228 -0.0162 -0.4230 0.0243 0.0164 0.0150 -0.7091 -0.0283 0.0016 0.0719 0.0377 -0.0645 0.0066 0.1632 0.0253 -0.1276 -0.0011 -0.0427 -0.0186 69. (0.00539) RY ( 2) C 2 s( 0.02%)p99.99( 87.42%)d99.99( 12.56%) 0.0000 -0.0069 0.0095 -0.0038 0.0018 0.0158 -0.6195 -0.0836 -0.0038 -0.0028 -0.3157 -0.0049 0.0028 -0.0180 0.6149 0.0708 0.0093 0.1549 0.0457 0.0890 0.0213 -0.2240 -0.0505 -0.1925 -0.0125 0.0294 -0.0200 70. (0.00406) RY ( 3) C 2 s( 3.62%)p24.96( 90.44%)d 1.64( 5.93%) 0.0000 -0.0021 0.1859 0.0405 -0.0038 0.0035 0.5147 -0.0367 0.0125 -0.0443 -0.7775 0.1220 0.0239 -0.0018 0.1253 0.0161 0.0068 -0.1929 0.0115 0.0002 0.0016 -0.0549 -0.0062 -0.0624 0.0612 -0.0969 0.0439 71. (0.00165) RY ( 4) C 2 s( 14.25%)p 2.21( 31.55%)d 3.80( 54.20%) 0.0000 0.0032 0.1680 0.3379 0.0098 0.0137 -0.0620 -0.2771 0.0329 -0.0590 0.2876 0.3827 -0.0117 -0.0034 -0.0053 0.0262 0.0080 -0.4504 -0.0090 -0.0061 0.0040 -0.0820 -0.0361 -0.4729 0.0183 -0.3231 -0.0511 72. (0.00112) RY ( 5) C 2 s( 4.45%)p 2.67( 11.90%)d18.79( 83.65%) 0.0000 -0.0035 -0.0880 0.1917 -0.0016 -0.0281 -0.1320 0.0805 0.1300 0.0093 -0.0434 -0.0651 0.0430 -0.0147 -0.1320 0.2184 0.0635 -0.4396 -0.0443 -0.0540 0.3017 -0.5074 -0.0470 0.4092 0.1360 0.2232 -0.2279 73. (0.00098) RY ( 6) C 2 s( 1.31%)p26.09( 34.18%)d49.25( 64.51%) 0.0000 0.0047 -0.0324 0.1097 0.0023 0.0131 0.2323 -0.3613 -0.0424 0.0149 0.0343 -0.1751 -0.0169 -0.0120 -0.1926 0.2912 0.0306 0.3503 0.2024 0.3232 -0.2275 -0.3019 -0.1867 -0.2367 0.0640 0.2022 -0.3133 74. (0.00046) RY ( 7) C 2 s( 15.84%)p 2.00( 31.68%)d 3.31( 52.48%) 0.0000 0.0001 0.3073 -0.2527 0.0117 0.0086 0.0250 0.3929 0.0106 -0.0161 0.0791 0.1381 0.0075 -0.0100 -0.1685 -0.3241 -0.0490 0.1621 -0.1018 0.1441 -0.0704 -0.6370 0.0971 -0.1655 -0.0058 -0.0844 0.1129 75. (0.00033) RY ( 8) C 2 s( 27.50%)p 1.17( 32.10%)d 1.47( 40.40%) 0.0000 -0.0017 -0.0591 0.5208 -0.0173 -0.0049 0.1100 0.4569 0.1623 0.0076 0.0048 0.1662 0.0743 0.0021 0.0339 0.1927 0.0478 0.4257 -0.1230 -0.2690 0.2283 0.0611 -0.0010 -0.2414 0.0924 0.0994 -0.0521 76. (0.00027) RY ( 9) C 2 s( 28.36%)p 1.42( 40.22%)d 1.11( 31.43%) 0.0000 0.0015 -0.3747 0.3769 -0.0333 -0.0042 0.0429 -0.2288 -0.0327 0.0185 -0.0684 -0.0788 0.0079 0.0084 -0.0187 -0.5349 -0.2215 0.2069 -0.0013 0.1717 0.2549 -0.1435 -0.0676 0.1819 0.0192 -0.3408 0.0473 77. (0.00023) RY (10) C 2 s( 17.20%)p 0.32( 5.58%)d 4.49( 77.22%) 0.0000 -0.0013 0.0583 0.4104 -0.0125 -0.0126 -0.0426 0.1352 0.1175 0.0044 -0.0155 -0.0593 0.0957 0.0001 0.0290 -0.0888 0.0103 -0.0781 0.4156 -0.1522 -0.5506 -0.1092 0.0287 0.2004 -0.4321 0.0419 0.1603 78. (0.00016) RY (11) C 2 s( 12.71%)p 0.69( 8.74%)d 6.18( 78.55%) 0.0000 -0.0019 0.3484 -0.0706 0.0279 0.0025 -0.0392 0.1963 0.0475 -0.0095 0.0409 0.0730 0.0213 0.0127 0.0509 -0.0950 -0.1603 0.0456 0.1933 -0.0112 0.0418 0.1613 -0.7178 0.1961 0.0508 -0.1940 -0.3526 79. (0.00006) RY (12) C 2 s( 33.52%)p 0.47( 15.78%)d 1.51( 50.70%) 80. (0.00003) RY (13) C 2 s( 15.76%)p 4.11( 64.81%)d 1.23( 19.43%) 81. (0.00002) RY (14) C 2 s( 0.40%)p99.99( 63.85%)d88.79( 35.75%) 82. (0.00001) RY (15) C 2 s( 4.55%)p 4.59( 20.89%)d16.38( 74.56%) 83. (0.00000) RY (16) C 2 s( 12.19%)p 2.65( 32.33%)d 4.55( 55.48%) 84. (0.00000) RY (17) C 2 s( 76.55%)p 0.21( 15.79%)d 0.10( 7.66%) 85. (0.00000) RY (18) C 2 s( 4.47%)p 4.37( 19.52%)d17.01( 76.01%) 86. (0.00000) RY (19) C 2 s( 7.93%)p 9.87( 78.27%)d 1.74( 13.80%) 87. (0.00000) RY (20) C 2 s( 6.90%)p 1.78( 12.27%)d11.71( 80.83%) 88. (0.00000) RY (21) C 2 s( 1.44%)p63.50( 91.68%)d 4.76( 6.88%) 89. (0.00000) RY (22) C 2 s( 9.68%)p 1.96( 18.93%)d 7.38( 71.40%) 90. (0.00491) RY ( 1) C 3 s( 0.05%)p99.99( 96.67%)d64.10( 3.28%) 0.0000 0.0045 0.0195 0.0091 -0.0055 0.0043 -0.3262 0.0103 0.0078 -0.0218 0.6940 0.0305 0.0467 0.0214 -0.6112 0.0271 -0.0127 -0.0102 -0.0232 0.0079 0.0049 -0.0757 0.0218 0.0770 -0.0041 0.0986 0.1009 91. (0.00346) RY ( 2) C 3 s( 8.10%)p10.58( 85.69%)d 0.77( 6.21%) 0.0000 -0.0028 0.2706 -0.0876 -0.0108 -0.0068 -0.4832 0.0239 0.0074 0.0130 -0.6419 -0.0104 -0.0011 0.0161 -0.4519 0.0602 0.0472 -0.0363 0.0767 0.0428 0.1092 -0.0813 -0.0805 -0.1003 -0.0772 -0.0133 0.1090 92. (0.00096) RY ( 3) C 3 s( 67.06%)p 0.28( 18.84%)d 0.21( 14.11%) 0.0000 0.0064 0.8042 -0.1540 0.0017 0.0051 0.1373 -0.1377 -0.2406 0.0157 0.1773 0.0893 0.0851 0.0243 0.1873 0.0909 0.0431 0.0920 0.0130 0.0000 -0.2051 -0.1918 -0.1498 -0.0860 -0.0613 -0.0047 0.1413 93. (0.00085) RY ( 4) C 3 s( 5.30%)p11.52( 61.03%)d 6.36( 33.67%) 0.0000 0.0218 -0.0653 0.2179 -0.0278 0.0023 0.6072 -0.1602 0.0464 0.0167 -0.0673 -0.0007 -0.1454 0.0143 -0.4049 0.0925 -0.1231 -0.1633 -0.0609 0.2683 0.0297 -0.0718 -0.1745 -0.2267 -0.2560 -0.1485 0.2427 94. (0.00060) RY ( 5) C 3 s( 17.20%)p 3.68( 63.23%)d 1.14( 19.57%) 0.0000 0.0003 0.2247 0.3405 -0.0747 0.0301 0.0848 0.7145 -0.1200 0.0169 -0.0108 0.2355 -0.1594 -0.0003 -0.0584 -0.0349 -0.1157 -0.2769 -0.1313 -0.2900 -0.0018 0.0514 0.0539 -0.0045 0.0178 -0.0676 -0.0849 95. (0.00037) RY ( 6) C 3 s( 4.36%)p 2.92( 12.73%)d19.02( 82.91%) 0.0000 0.0047 -0.1407 0.1540 -0.0086 0.0018 0.1286 0.1802 -0.1175 -0.0047 -0.0700 -0.1059 0.0022 0.0119 -0.1229 0.1087 -0.1458 0.3329 0.5035 -0.0643 -0.2976 -0.2595 -0.0833 -0.2222 0.3961 0.3019 0.0190 96. (0.00019) RY ( 7) C 3 s( 1.38%)p20.42( 28.17%)d51.06( 70.45%) 0.0000 -0.0020 0.0798 0.0861 0.0047 -0.0260 -0.2423 -0.0834 0.3162 0.0334 0.1615 -0.0003 -0.0799 0.0166 0.1832 -0.2175 -0.0254 -0.3813 0.1985 0.1478 -0.0760 0.0762 -0.0077 -0.6056 0.2579 -0.2284 0.0276 97. (0.00012) RY ( 8) C 3 s( 6.66%)p 3.96( 26.37%)d10.05( 66.97%) 0.0000 -0.0115 -0.1101 0.2087 -0.1043 -0.0242 -0.2488 0.2412 -0.1721 0.0012 0.1142 -0.0768 -0.1165 -0.0091 0.2560 0.1229 -0.0124 0.3239 0.1394 0.2921 0.2239 -0.1531 -0.1297 0.0833 -0.1240 -0.4820 0.3392 98. (0.00008) RY ( 9) C 3 s( 14.48%)p 2.69( 38.95%)d 3.22( 46.57%) 99. (0.00007) RY (10) C 3 s( 20.48%)p 1.54( 31.45%)d 2.35( 48.07%) 100. (0.00005) RY (11) C 3 s( 12.02%)p 6.23( 74.89%)d 1.09( 13.10%) 101. (0.00002) RY (12) C 3 s( 5.34%)p 7.33( 39.14%)d10.40( 55.52%) 102. (0.00002) RY (13) C 3 s( 3.94%)p 8.41( 33.15%)d15.96( 62.91%) 103. (0.00001) RY (14) C 3 s( 14.63%)p 1.96( 28.62%)d 3.88( 56.75%) 104. (0.00000) RY (15) C 3 s( 32.89%)p 0.89( 29.34%)d 1.15( 37.77%) 105. (0.00000) RY (16) C 3 s( 1.29%)p12.29( 15.90%)d64.00( 82.81%) 106. (0.00000) RY (17) C 3 s( 12.44%)p 1.31( 16.34%)d 5.72( 71.22%) 107. (0.00000) RY (18) C 3 s( 11.52%)p 1.82( 20.96%)d 5.86( 67.52%) 108. (0.00000) RY (19) C 3 s( 24.19%)p 1.68( 40.76%)d 1.45( 35.05%) 109. (0.00000) RY (20) C 3 s( 2.99%)p17.67( 52.84%)d14.77( 44.17%) 110. (0.00000) RY (21) C 3 s( 14.21%)p 4.67( 66.31%)d 1.37( 19.48%) 111. (0.00000) RY (22) C 3 s( 19.44%)p 1.01( 19.58%)d 3.14( 60.98%) 112. (0.00275) RY ( 1) C 4 s( 4.74%)p19.45( 92.29%)d 0.62( 2.96%) 0.0000 -0.0120 0.2083 -0.0627 0.0007 0.0103 -0.7934 -0.0195 -0.0107 -0.0067 0.1323 -0.0025 -0.0078 -0.0127 0.5240 -0.0210 -0.0050 -0.0715 -0.0310 -0.0164 -0.0739 -0.0191 -0.0515 -0.0571 -0.0847 -0.0041 -0.0661 113. (0.00098) RY ( 2) C 4 s( 0.08%)p99.99( 86.44%)d99.99( 13.48%) 0.0000 0.0006 0.0242 0.0150 -0.0017 0.0025 -0.2163 -0.0212 -0.0060 -0.0177 0.7187 0.0934 0.0675 0.0079 -0.5328 -0.0487 -0.0252 -0.0280 -0.1182 -0.0609 0.1525 0.1169 -0.0389 -0.0903 -0.1591 -0.1816 0.1069 114. (0.00022) RY ( 3) C 4 s( 28.11%)p 2.18( 61.20%)d 0.38( 10.69%) 0.0000 -0.0081 0.1153 0.5172 -0.0129 0.0000 -0.2376 0.2995 0.3759 -0.0014 -0.2477 0.2191 0.2448 -0.0071 -0.2196 0.1249 0.3024 0.0794 0.0517 0.1988 0.0163 0.1649 0.0814 -0.0907 0.0051 0.1258 0.0166 115. (0.00016) RY ( 4) C 4 s( 37.56%)p 0.68( 25.53%)d 0.98( 36.91%) 0.0000 -0.0045 0.5755 -0.2103 0.0135 -0.0194 -0.1386 0.0964 -0.0375 -0.0010 -0.2645 -0.0677 -0.0894 0.0146 -0.2566 -0.2286 -0.1555 0.1481 -0.0211 -0.1905 0.1075 0.1871 0.2676 0.3383 0.2052 -0.1166 0.1489 116. (0.00005) RY ( 5) C 4 s( 16.91%)p 2.89( 48.94%)d 2.02( 34.15%) 117. (0.00004) RY ( 6) C 4 s( 6.28%)p 6.90( 43.35%)d 8.02( 50.37%) 118. (0.00002) RY ( 7) C 4 s( 11.23%)p 2.83( 31.77%)d 5.08( 57.00%) 119. (0.00002) RY ( 8) C 4 s( 29.47%)p 0.94( 27.74%)d 1.45( 42.79%) 120. (0.00001) RY ( 9) C 4 s( 2.09%)p13.63( 28.48%)d33.23( 69.43%) 121. (0.00001) RY (10) C 4 s( 10.41%)p 3.82( 39.77%)d 4.79( 49.82%) 122. (0.00000) RY (11) C 4 s( 2.38%)p15.75( 37.43%)d25.33( 60.20%) 123. (0.00000) RY (12) C 4 s( 14.55%)p 3.94( 57.26%)d 1.94( 28.19%) 124. (0.00000) RY (13) C 4 s( 22.36%)p 2.19( 49.00%)d 1.28( 28.64%) 125. (0.00000) RY (14) C 4 s( 7.98%)p 6.11( 48.71%)d 5.43( 43.31%) 126. (0.00000) RY (15) C 4 s( 4.62%)p 6.71( 31.01%)d13.93( 64.37%) 127. (0.00000) RY (16) C 4 s( 3.09%)p12.87( 39.72%)d18.54( 57.20%) 128. (0.00000) RY (17) C 4 s( 14.21%)p 2.07( 29.44%)d 3.97( 56.36%) 129. (0.00000) RY (18) C 4 s( 5.59%)p 2.29( 12.81%)d14.60( 81.60%) 130. (0.00000) RY (19) C 4 s( 14.67%)p 2.09( 30.63%)d 3.73( 54.70%) 131. (0.00000) RY (20) C 4 s( 50.42%)p 0.26( 13.26%)d 0.72( 36.32%) 132. (0.00000) RY (21) C 4 s( 3.33%)p 7.95( 26.45%)d21.10( 70.23%) 133. (0.00000) RY (22) C 4 s( 9.95%)p 3.97( 39.56%)d 5.07( 50.49%) 134. (0.00080) RY ( 1) H 5 s( 95.45%)p 0.05( 4.55%) 0.0056 0.9770 0.0011 0.2033 0.0618 -0.0178 135. (0.00005) RY ( 2) H 5 s( 43.82%)p 1.28( 56.18%) 136. (0.00001) RY ( 3) H 5 s( 40.00%)p 1.50( 60.00%) 137. (0.00001) RY ( 4) H 5 s( 11.11%)p 8.00( 88.89%) 138. (0.00001) RY ( 5) H 5 s( 9.71%)p 9.30( 90.29%) 139. (0.00077) RY ( 1) H 6 s( 98.35%)p 0.02( 1.65%) 0.0047 0.9917 -0.0016 0.0404 0.1056 0.0614 140. (0.00007) RY ( 2) H 6 s( 93.77%)p 0.07( 6.23%) 141. (0.00003) RY ( 3) H 6 s( 0.14%)p99.99( 99.86%) 142. (0.00001) RY ( 4) H 6 s( 7.06%)p13.16( 92.94%) 143. (0.00001) RY ( 5) H 6 s( 0.80%)p99.99( 99.20%) 144. (0.00079) RY ( 1) H 7 s( 97.61%)p 0.02( 2.39%) 0.0049 0.9880 0.0009 0.0998 0.0157 0.1170 145. (0.00004) RY ( 2) H 7 s( 59.66%)p 0.68( 40.34%) 146. (0.00002) RY ( 3) H 7 s( 19.19%)p 4.21( 80.81%) 147. (0.00001) RY ( 4) H 7 s( 15.51%)p 5.45( 84.49%) 148. (0.00000) RY ( 5) H 7 s( 8.14%)p11.28( 91.86%) 149. (0.00122) RY ( 1) H 8 s( 97.58%)p 0.02( 2.42%) 0.0058 0.9878 0.0001 -0.0833 -0.1273 -0.0327 150. (0.00007) RY ( 2) H 8 s( 67.46%)p 0.48( 32.54%) 151. (0.00005) RY ( 3) H 8 s( 24.67%)p 3.05( 75.33%) 152. (0.00002) RY ( 4) H 8 s( 7.98%)p11.54( 92.02%) 153. (0.00001) RY ( 5) H 8 s( 2.46%)p39.72( 97.54%) 154. (0.00101) RY ( 1) H 9 s( 96.58%)p 0.04( 3.42%) 0.0064 0.9827 -0.0003 -0.1016 -0.0288 -0.1519 155. (0.00007) RY ( 2) H 9 s( 85.49%)p 0.17( 14.51%) 156. (0.00005) RY ( 3) H 9 s( 0.26%)p99.99( 99.74%) 157. (0.00002) RY ( 4) H 9 s( 14.33%)p 5.98( 85.67%) 158. (0.00001) RY ( 5) H 9 s( 3.47%)p27.85( 96.53%) 159. (0.00324) RY ( 1) C 10 s( 0.05%)p99.99( 95.75%)d82.36( 4.20%) 0.0000 -0.0002 0.0172 0.0145 0.0020 0.0225 -0.8816 0.0408 -0.0039 0.0094 -0.4100 0.0189 -0.0017 -0.0013 -0.0974 0.0065 0.0012 -0.0609 0.0514 -0.0431 -0.1560 -0.0259 -0.0584 0.0560 -0.0386 -0.0218 -0.0166 160. (0.00299) RY ( 2) C 10 s( 0.71%)p99.99( 95.58%)d 5.21( 3.71%) 0.0000 -0.0073 0.0817 -0.0179 0.0085 -0.0067 0.4150 0.0098 -0.0055 0.0140 -0.7949 -0.0010 -0.0009 0.0023 -0.3881 -0.0082 -0.0222 -0.0621 -0.0182 -0.0352 0.0665 0.0576 -0.1257 -0.0455 -0.0404 -0.0551 -0.0372 161. (0.00104) RY ( 3) C 10 s( 57.66%)p 0.64( 37.03%)d 0.09( 5.30%) 0.0000 -0.0094 0.7583 0.0354 0.0137 0.0032 -0.0478 0.0504 -0.0521 0.0032 0.2781 0.0081 0.1377 -0.0209 -0.4906 -0.0390 -0.1542 0.0364 0.0431 -0.0593 -0.0324 0.0777 0.0228 0.1357 0.0104 0.1415 -0.0138 162. (0.00029) RY ( 4) C 10 s( 21.81%)p 0.93( 20.29%)d 2.66( 57.90%) 0.0000 -0.0041 0.0868 0.4588 -0.0005 -0.0062 0.0160 -0.0313 0.0591 0.0297 0.1017 0.1924 -0.2700 0.0001 -0.1819 0.1997 0.0639 -0.3666 0.0429 0.0994 -0.0798 -0.4145 0.1107 -0.3235 -0.0035 -0.3654 0.0656 163. (0.00020) RY ( 5) C 10 s( 2.42%)p 8.08( 19.54%)d32.29( 78.05%) 0.0000 0.0062 0.1470 -0.0480 0.0147 -0.0134 -0.1031 -0.1271 -0.0221 0.0233 -0.0149 0.0468 0.0526 0.0030 0.1976 0.1663 -0.3090 -0.0487 -0.0759 -0.4176 0.3410 0.2184 -0.1209 -0.5899 0.2567 -0.0258 -0.0696 164. (0.00015) RY ( 6) C 10 s( 19.14%)p 1.89( 36.22%)d 2.33( 44.64%) 0.0000 0.0074 0.4101 -0.1509 0.0195 0.0091 0.0525 -0.0064 -0.0448 -0.0191 -0.2548 -0.1209 0.0413 0.0261 0.4620 0.2093 -0.1332 0.2081 -0.1214 0.0540 -0.0026 -0.5631 0.2097 0.0859 0.0064 0.0386 0.1245 165. (0.00009) RY ( 7) C 10 s( 2.71%)p 6.67( 18.09%)d29.21( 79.19%) 166. (0.00006) RY ( 8) C 10 s( 5.64%)p10.69( 60.30%)d 6.04( 34.06%) 167. (0.00005) RY ( 9) C 10 s( 4.32%)p12.31( 53.21%)d 9.83( 42.47%) 168. (0.00003) RY (10) C 10 s( 3.32%)p 6.55( 21.79%)d22.53( 74.89%) 169. (0.00002) RY (11) C 10 s( 13.60%)p 3.74( 50.83%)d 2.62( 35.58%) 170. (0.00001) RY (12) C 10 s( 5.28%)p 8.58( 45.30%)d 9.37( 49.43%) 171. (0.00000) RY (13) C 10 s( 9.96%)p 5.03( 50.12%)d 4.01( 39.93%) 172. (0.00000) RY (14) C 10 s( 38.73%)p 0.38( 14.64%)d 1.20( 46.63%) 173. (0.00000) RY (15) C 10 s( 21.28%)p 1.02( 21.71%)d 2.68( 57.00%) 174. (0.00000) RY (16) C 10 s( 8.92%)p 3.39( 30.22%)d 6.82( 60.86%) 175. (0.00000) RY (17) C 10 s( 9.03%)p 4.01( 36.19%)d 6.07( 54.79%) 176. (0.00000) RY (18) C 10 s( 21.50%)p 2.34( 50.28%)d 1.31( 28.22%) 177. (0.00000) RY (19) C 10 s( 0.82%)p42.44( 35.01%)d77.78( 64.17%) 178. (0.00000) RY (20) C 10 s( 30.80%)p 0.97( 30.03%)d 1.27( 39.17%) 179. (0.00000) RY (21) C 10 s( 5.97%)p 5.98( 35.72%)d 9.77( 58.31%) 180. (0.00000) RY (22) C 10 s( 16.39%)p 2.63( 43.12%)d 2.47( 40.49%) 181. (0.00046) RY ( 1) H 11 s( 93.48%)p 0.07( 6.52%) 0.0073 0.9668 -0.0051 0.1864 0.1375 0.1076 182. (0.00005) RY ( 2) H 11 s( 80.98%)p 0.23( 19.02%) 183. (0.00003) RY ( 3) H 11 s( 4.22%)p22.69( 95.78%) 184. (0.00001) RY ( 4) H 11 s( 0.70%)p99.99( 99.30%) 185. (0.00001) RY ( 5) H 11 s( 20.71%)p 3.83( 79.29%) 186. (0.00062) RY ( 1) H 12 s( 96.30%)p 0.04( 3.70%) 0.0062 0.9813 -0.0050 -0.1679 -0.0383 0.0856 187. (0.00008) RY ( 2) H 12 s( 83.60%)p 0.20( 16.40%) 188. (0.00003) RY ( 3) H 12 s( 3.48%)p27.74( 96.52%) 189. (0.00002) RY ( 4) H 12 s( 15.13%)p 5.61( 84.87%) 190. (0.00001) RY ( 5) H 12 s( 1.58%)p62.25( 98.42%) 191. (0.00074) RY ( 1) H 13 s( 97.22%)p 0.03( 2.78%) 0.0061 0.9860 -0.0026 0.0663 -0.1495 -0.0323 192. (0.00007) RY ( 2) H 13 s( 94.38%)p 0.06( 5.62%) 193. (0.00002) RY ( 3) H 13 s( 1.25%)p78.89( 98.75%) 194. (0.00001) RY ( 4) H 13 s( 0.07%)p99.99( 99.93%) 195. (0.00001) RY ( 5) H 13 s( 7.18%)p12.92( 92.82%) 196. (0.00203) RY ( 1)Cl 14 s( 0.05%)p99.99( 61.54%)d99.99( 38.41%) 0.0000 0.0000 -0.0003 0.0209 -0.0083 -0.0050 -0.0001 0.0000 -0.0040 0.5705 -0.1131 0.0094 0.0004 0.0000 0.0020 0.2277 -0.0304 -0.0040 -0.0022 0.0000 -0.0020 0.4669 -0.0787 0.0065 0.0001 0.4013 0.0527 -0.0121 -0.0343 0.3705 0.0430 -0.2706 -0.0518 -0.0624 0.0069 197. (0.00193) RY ( 2)Cl 14 s( 0.12%)p99.99( 60.76%)d99.99( 39.12%) 0.0000 0.0000 0.0002 0.0274 -0.0165 -0.0138 -0.0001 0.0000 -0.0018 0.4422 -0.0537 0.0120 0.0009 0.0000 -0.0014 0.1387 -0.0313 -0.0085 -0.0030 0.0000 0.0024 -0.6115 0.1214 0.0033 -0.0031 0.2709 0.0542 0.2272 0.0023 -0.4392 -0.0779 -0.2381 -0.0261 0.0821 -0.0130 198. (0.00103) RY ( 3)Cl 14 s( 13.08%)p 4.03( 52.76%)d 2.61( 34.16%) 0.0000 0.0000 -0.0100 0.3604 -0.0184 -0.0214 -0.0007 0.0000 -0.0282 -0.2556 -0.0320 0.0018 -0.0022 0.0000 0.0876 0.6715 0.0275 -0.0088 -0.0111 0.0000 -0.0004 -0.0159 -0.0232 -0.0100 0.0010 -0.3313 -0.0147 -0.0218 0.0037 -0.0245 0.0066 -0.4329 -0.0061 -0.2047 -0.0335 199. (0.00015) RY ( 4)Cl 14 s( 0.93%)p14.00( 13.04%)d92.36( 86.03%) 0.0000 0.0000 0.0015 -0.0279 0.0612 0.0692 0.0007 0.0000 -0.0018 -0.0325 0.1928 -0.0086 -0.0184 0.0000 0.0010 0.2227 0.1002 0.0695 0.0122 0.0000 -0.0030 -0.0054 0.1599 0.0347 -0.0177 0.2870 -0.1299 0.1431 0.0202 -0.0676 -0.0874 0.4290 -0.0440 -0.7230 0.1389 200. (0.00010) RY ( 5)Cl 14 s( 1.01%)p 4.46( 4.50%)d93.62( 94.49%) 201. (0.00006) RY ( 6)Cl 14 s( 11.18%)p 2.88( 32.21%)d 5.06( 56.61%) 202. (0.00003) RY ( 7)Cl 14 s( 50.89%)p 0.72( 36.79%)d 0.24( 12.33%) 203. (0.00002) RY ( 8)Cl 14 s( 0.93%)p56.95( 53.21%)d49.08( 45.86%) 204. (0.00001) RY ( 9)Cl 14 s( 10.44%)p 2.76( 28.87%)d 5.81( 60.69%) 205. (0.00001) RY (10)Cl 14 s( 1.75%)p18.20( 31.93%)d37.79( 66.31%) 206. (0.00001) RY (11)Cl 14 s( 6.55%)p10.59( 69.39%)d 3.67( 24.06%) 207. (0.00001) RY (12)Cl 14 s( 45.11%)p 0.41( 18.46%)d 0.81( 36.44%) 208. (0.00000) RY (13)Cl 14 s( 10.15%)p 5.00( 50.71%)d 3.85( 39.14%) 209. (0.00000) RY (14)Cl 14 s( 14.46%)p 3.05( 44.12%)d 2.86( 41.42%) 210. (0.00000) RY (15)Cl 14 s( 96.34%)p 0.03( 2.92%)d 0.01( 0.74%) 211. (0.00000) RY (16)Cl 14 s( 25.52%)p 1.85( 47.26%)d 1.07( 27.23%) 212. (0.00000) RY (17)Cl 14 s( 12.28%)p 5.28( 64.86%)d 1.86( 22.86%) 213. (0.00000) RY (18)Cl 14 s( 3.12%)p29.22( 91.12%)d 1.85( 5.76%) 214. (0.00000) RY (19)Cl 14 s( 4.85%)p11.41( 55.33%)d 8.21( 39.82%) 215. (0.00000) RY (20)Cl 14 s( 30.56%)p 0.94( 28.67%)d 1.33( 40.77%) 216. (0.00000) RY (21)Cl 14 s( 9.37%)p 8.96( 84.03%)d 0.70( 6.59%) 217. (0.00000) RY (22)Cl 14 s( 28.71%)p 0.94( 26.96%)d 1.54( 44.33%) 218. (0.00000) RY (23)Cl 14 s( 0.18%)p99.99( 32.07%)d99.99( 67.75%) 219. (0.00000) RY (24)Cl 14 s( 11.50%)p 6.22( 71.57%)d 1.47( 16.93%) 220. (0.00000) RY (25)Cl 14 s( 0.68%)p99.99( 71.18%)d41.28( 28.14%) 221. (0.00000) RY (26)Cl 14 s( 10.21%)p 6.53( 66.71%)d 2.26( 23.08%) 222. (0.00057) RY ( 1) H 15 s( 94.94%)p 0.05( 5.06%) 0.0071 0.9743 -0.0065 0.0312 0.0758 -0.2095 223. (0.00007) RY ( 2) H 15 s( 91.73%)p 0.09( 8.27%) 224. (0.00003) RY ( 3) H 15 s( 0.65%)p99.99( 99.35%) 225. (0.00001) RY ( 4) H 15 s( 3.63%)p26.58( 96.37%) 226. (0.00001) RY ( 5) H 15 s( 9.16%)p 9.92( 90.84%) 227. (0.00087) RY ( 1) H 16 s( 97.77%)p 0.02( 2.23%) 0.0053 0.9887 -0.0019 0.0945 -0.1129 0.0258 228. (0.00008) RY ( 2) H 16 s( 95.82%)p 0.04( 4.18%) 229. (0.00003) RY ( 3) H 16 s( 1.59%)p61.90( 98.41%) 230. (0.00001) RY ( 4) H 16 s( 0.14%)p99.99( 99.86%) 231. (0.00001) RY ( 5) H 16 s( 4.80%)p19.85( 95.20%) 232. (0.00068) RY ( 1) H 17 s( 96.02%)p 0.04( 3.98%) 0.0064 0.9798 -0.0045 -0.1702 -0.0021 0.1043 233. (0.00008) RY ( 2) H 17 s( 87.60%)p 0.14( 12.40%) 234. (0.00002) RY ( 3) H 17 s( 1.85%)p53.14( 98.15%) 235. (0.00001) RY ( 4) H 17 s( 8.45%)p10.83( 91.55%) 236. (0.00001) RY ( 5) H 17 s( 6.17%)p15.20( 93.83%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 2)Cl 14 -- -- 177.7 9.3 -- -- -- -- 13. LP ( 3)Cl 14 -- -- 87.5 18.2 -- -- -- -- 14. BD ( 1) C 1- C 2 59.9 37.7 60.1 39.3 1.4 120.1 215.4 2.0 18. BD ( 1) C 2- C 3 117.9 357.3 117.9 359.7 2.1 61.4 175.3 1.9 19. BD ( 1) C 2- C 10 17.4 280.3 15.4 280.4 2.0 161.1 100.3 1.5 Fock matrix unavailable for this wavefunction; can't print NHO Fock matrix Fock matrix unavailable for this wavefunction; can't print NBO Fock matrix NATURAL BOND ORBITALS (Summary): NBO Occupancy ======================================== Molecular unit 1 (C5H11Cl) ------ Lewis --------------------------- 1. CR ( 1) C 1 2.00000 2. CR ( 1) C 2 2.00000 3. CR ( 1) C 3 2.00000 4. CR ( 1) C 4 2.00000 5. CR ( 1) C 10 2.00000 6. CR ( 1)Cl 14 2.00000 7. CR ( 2)Cl 14 1.99999 8. CR ( 3)Cl 14 2.00000 9. CR ( 4)Cl 14 2.00000 10. CR ( 5)Cl 14 2.00000 11. LP ( 1)Cl 14 1.99376 12. LP ( 2)Cl 14 1.97781 13. LP ( 3)Cl 14 1.97722 14. BD ( 1) C 1- C 2 1.98344 15. BD ( 1) C 1- H 15 1.98958 16. BD ( 1) C 1- H 16 1.98134 17. BD ( 1) C 1- H 17 1.99009 18. BD ( 1) C 2- C 3 1.98123 19. BD ( 1) C 2- C 10 1.98446 20. BD ( 1) C 2-Cl 14 1.97844 21. BD ( 1) C 3- C 4 1.99016 22. BD ( 1) C 3- H 8 1.97241 23. BD ( 1) C 3- H 9 1.98131 24. BD ( 1) C 4- H 5 1.99026 25. BD ( 1) C 4- H 6 1.99040 26. BD ( 1) C 4- H 7 1.99057 27. BD ( 1) C 10- H 11 1.98932 28. BD ( 1) C 10- H 12 1.98998 29. BD ( 1) C 10- H 13 1.98097 ------ non-Lewis ----------------------- 30. BD*( 1) C 1- C 2 0.02107 31. BD*( 1) C 1- H 15 0.00515 32. BD*( 1) C 1- H 16 0.00846 33. BD*( 1) C 1- H 17 0.00479 34. BD*( 1) C 2- C 3 0.03041 35. BD*( 1) C 2- C 10 0.02470 36. BD*( 1) C 2-Cl 14 0.05369 37. BD*( 1) C 3- C 4 0.00586 38. BD*( 1) C 3- H 8 0.01549 39. BD*( 1) C 3- H 9 0.01289 40. BD*( 1) C 4- H 5 0.00409 41. BD*( 1) C 4- H 6 0.00696 42. BD*( 1) C 4- H 7 0.00644 43. BD*( 1) C 10- H 11 0.00500 44. BD*( 1) C 10- H 12 0.00523 45. BD*( 1) C 10- H 13 0.00827 46. RY ( 1) C 1 0.00372 47. RY ( 2) C 1 0.00277 48. RY ( 3) C 1 0.00072 49. RY ( 4) C 1 0.00024 50. RY ( 5) C 1 0.00014 51. RY ( 6) C 1 0.00012 52. RY ( 7) C 1 0.00009 53. RY ( 8) C 1 0.00005 54. RY ( 9) C 1 0.00004 55. RY (10) C 1 0.00002 56. RY (11) C 1 0.00001 57. RY (12) C 1 0.00000 58. RY (13) C 1 0.00000 59. RY (14) C 1 0.00000 60. RY (15) C 1 0.00000 61. RY (16) C 1 0.00000 62. RY (17) C 1 0.00000 63. RY (18) C 1 0.00000 64. RY (19) C 1 0.00000 65. RY (20) C 1 0.00000 66. RY (21) C 1 0.00000 67. RY (22) C 1 0.00000 68. RY ( 1) C 2 0.00674 69. RY ( 2) C 2 0.00539 70. RY ( 3) C 2 0.00406 71. RY ( 4) C 2 0.00165 72. RY ( 5) C 2 0.00112 73. RY ( 6) C 2 0.00098 74. RY ( 7) C 2 0.00046 75. RY ( 8) C 2 0.00033 76. RY ( 9) C 2 0.00027 77. RY (10) C 2 0.00023 78. RY (11) C 2 0.00016 79. RY (12) C 2 0.00006 80. RY (13) C 2 0.00003 81. RY (14) C 2 0.00002 82. RY (15) C 2 0.00001 83. RY (16) C 2 0.00000 84. RY (17) C 2 0.00000 85. RY (18) C 2 0.00000 86. RY (19) C 2 0.00000 87. RY (20) C 2 0.00000 88. RY (21) C 2 0.00000 89. RY (22) C 2 0.00000 90. RY ( 1) C 3 0.00491 91. RY ( 2) C 3 0.00346 92. RY ( 3) C 3 0.00096 93. RY ( 4) C 3 0.00085 94. RY ( 5) C 3 0.00060 95. RY ( 6) C 3 0.00037 96. RY ( 7) C 3 0.00019 97. RY ( 8) C 3 0.00012 98. RY ( 9) C 3 0.00008 99. RY (10) C 3 0.00007 100. RY (11) C 3 0.00005 101. RY (12) C 3 0.00002 102. RY (13) C 3 0.00002 103. RY (14) C 3 0.00001 104. RY (15) C 3 0.00000 105. RY (16) C 3 0.00000 106. RY (17) C 3 0.00000 107. RY (18) C 3 0.00000 108. RY (19) C 3 0.00000 109. RY (20) C 3 0.00000 110. RY (21) C 3 0.00000 111. RY (22) C 3 0.00000 112. RY ( 1) C 4 0.00275 113. RY ( 2) C 4 0.00098 114. RY ( 3) C 4 0.00022 115. RY ( 4) C 4 0.00016 116. RY ( 5) C 4 0.00005 117. RY ( 6) C 4 0.00004 118. RY ( 7) C 4 0.00002 119. RY ( 8) C 4 0.00002 120. RY ( 9) C 4 0.00001 121. RY (10) C 4 0.00001 122. RY (11) C 4 0.00000 123. RY (12) C 4 0.00000 124. RY (13) C 4 0.00000 125. RY (14) C 4 0.00000 126. RY (15) C 4 0.00000 127. RY (16) C 4 0.00000 128. RY (17) C 4 0.00000 129. RY (18) C 4 0.00000 130. RY (19) C 4 0.00000 131. RY (20) C 4 0.00000 132. RY (21) C 4 0.00000 133. RY (22) C 4 0.00000 134. RY ( 1) H 5 0.00080 135. RY ( 2) H 5 0.00005 136. RY ( 3) H 5 0.00001 137. RY ( 4) H 5 0.00001 138. RY ( 5) H 5 0.00001 139. RY ( 1) H 6 0.00077 140. RY ( 2) H 6 0.00007 141. RY ( 3) H 6 0.00003 142. RY ( 4) H 6 0.00001 143. RY ( 5) H 6 0.00001 144. RY ( 1) H 7 0.00079 145. RY ( 2) H 7 0.00004 146. RY ( 3) H 7 0.00002 147. RY ( 4) H 7 0.00001 148. RY ( 5) H 7 0.00000 149. RY ( 1) H 8 0.00122 150. RY ( 2) H 8 0.00007 151. RY ( 3) H 8 0.00005 152. RY ( 4) H 8 0.00002 153. RY ( 5) H 8 0.00001 154. RY ( 1) H 9 0.00101 155. RY ( 2) H 9 0.00007 156. RY ( 3) H 9 0.00005 157. RY ( 4) H 9 0.00002 158. RY ( 5) H 9 0.00001 159. RY ( 1) C 10 0.00324 160. RY ( 2) C 10 0.00299 161. RY ( 3) C 10 0.00104 162. RY ( 4) C 10 0.00029 163. RY ( 5) C 10 0.00020 164. RY ( 6) C 10 0.00015 165. RY ( 7) C 10 0.00009 166. RY ( 8) C 10 0.00006 167. RY ( 9) C 10 0.00005 168. RY (10) C 10 0.00003 169. RY (11) C 10 0.00002 170. RY (12) C 10 0.00001 171. RY (13) C 10 0.00000 172. RY (14) C 10 0.00000 173. RY (15) C 10 0.00000 174. RY (16) C 10 0.00000 175. RY (17) C 10 0.00000 176. RY (18) C 10 0.00000 177. RY (19) C 10 0.00000 178. RY (20) C 10 0.00000 179. RY (21) C 10 0.00000 180. RY (22) C 10 0.00000 181. RY ( 1) H 11 0.00046 182. RY ( 2) H 11 0.00005 183. RY ( 3) H 11 0.00003 184. RY ( 4) H 11 0.00001 185. RY ( 5) H 11 0.00001 186. RY ( 1) H 12 0.00062 187. RY ( 2) H 12 0.00008 188. RY ( 3) H 12 0.00003 189. RY ( 4) H 12 0.00002 190. RY ( 5) H 12 0.00001 191. RY ( 1) H 13 0.00074 192. RY ( 2) H 13 0.00007 193. RY ( 3) H 13 0.00002 194. RY ( 4) H 13 0.00001 195. RY ( 5) H 13 0.00001 196. RY ( 1)Cl 14 0.00203 197. RY ( 2)Cl 14 0.00193 198. RY ( 3)Cl 14 0.00103 199. RY ( 4)Cl 14 0.00015 200. RY ( 5)Cl 14 0.00010 201. RY ( 6)Cl 14 0.00006 202. RY ( 7)Cl 14 0.00003 203. RY ( 8)Cl 14 0.00002 204. RY ( 9)Cl 14 0.00001 205. RY (10)Cl 14 0.00001 206. RY (11)Cl 14 0.00001 207. RY (12)Cl 14 0.00001 208. RY (13)Cl 14 0.00000 209. RY (14)Cl 14 0.00000 210. RY (15)Cl 14 0.00000 211. RY (16)Cl 14 0.00000 212. RY (17)Cl 14 0.00000 213. RY (18)Cl 14 0.00000 214. RY (19)Cl 14 0.00000 215. RY (20)Cl 14 0.00000 216. RY (21)Cl 14 0.00000 217. RY (22)Cl 14 0.00000 218. RY (23)Cl 14 0.00000 219. RY (24)Cl 14 0.00000 220. RY (25)Cl 14 0.00000 221. RY (26)Cl 14 0.00000 222. RY ( 1) H 15 0.00057 223. RY ( 2) H 15 0.00007 224. RY ( 3) H 15 0.00003 225. RY ( 4) H 15 0.00001 226. RY ( 5) H 15 0.00001 227. RY ( 1) H 16 0.00087 228. RY ( 2) H 16 0.00008 229. RY ( 3) H 16 0.00003 230. RY ( 4) H 16 0.00001 231. RY ( 5) H 16 0.00001 232. RY ( 1) H 17 0.00068 233. RY ( 2) H 17 0.00008 234. RY ( 3) H 17 0.00002 235. RY ( 4) H 17 0.00001 236. RY ( 5) H 17 0.00001 ------------------------------- Total Lewis 57.71274 ( 99.5047%) Valence non-Lewis 0.21849 ( 0.3767%) Rydberg non-Lewis 0.06877 ( 0.1186%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 10 S 2 14 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3656690 words of 99820347 available 15 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 15 bonding pattern(s); 1 was retained Reference 1: rho*=0.28726, f(w)=0.81794 converged after 34 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.28726 0.00678 0.81794 0.87836 0.87836 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. Cl 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 87.64 2 0.88 C 2- C 10, ( C 2-Cl 14), ( C 10- H 13), Cl 14 3 0.86 C 2- C 3, ( C 2-Cl 14), ( C 3- H 8), Cl 14 4 0.84 C 1- C 2, ( C 1- H 16), ( C 2-Cl 14), Cl 14 5 (2) 0.56 ( C 2- C 3), C 2-Cl 14, C 3, (Cl 14) 6 (2) 0.52 ( C 1- C 2), C 2-Cl 14, C 1, (Cl 14) 7 0.45 C 2- C 3, ( C 2- C 10), ( C 3- H 9), C 10 8 0.44 C 1- C 2, ( C 1- H 15), ( C 2- C 10), C 10 9 0.44 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 10 0.43 ( C 2- C 10), C 2-Cl 14, C 10, (Cl 14) 11 0.40 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 12 0.39 ( C 2- C 3), C 2- C 10, ( C 10- H 12), C 3 13 0.39 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 14 0.39 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 15 0.39 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 16 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 0.38 C 1- C 2, ( C 1- H 15), ( C 2- C 10), H 15 18 0.37 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 19 0.36 C 2- C 10, ( C 2-Cl 14), ( C 10- H 13), H 13 20 0.35 ( C 1- C 2), C 2- C 10, ( C 10- H 11), H 11 21 0.32 C 1- C 2, ( C 1- H 16), ( C 2-Cl 14), H 16 22 0.32 ( C 2- C 3), C 2- C 10, ( C 10- H 12), H 12 23 0.30 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 24 0.29 C 2- C 3, ( C 2-Cl 14), ( C 3- H 8), H 8 25 0.28 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 26 0.28 C 2- C 3, ( C 2- C 10), ( C 3- H 9), H 9 27 0.26 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 28 0.25 ( C 1- C 2), C 2- C 10, ( C 10- H 11), C 1 29 0.20 C 2- C 10, ( C 2-Cl 14), ( C 10- H 11), Cl 14 30 0.10 C 3- C 4, ( C 3- H 9), ( C 4- H 5), H 9 31-36 0.54 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0125 1.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0079 0.0028 1.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9455 --- 0.9490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0624 --- 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0015 0.0143 1.0148 0.0000 0.0000 0.0000 0.9784 0.9840 c 0.0000 0.9490 --- 0.9686 0.0000 0.0000 0.0000 0.8113 0.8039 i 0.0000 0.0524 --- 0.0462 0.0000 0.0000 0.0000 0.1670 0.1800 4. C t 0.0000 0.0000 1.0148 0.0038 0.9935 0.9917 0.9923 0.0000 0.0000 c 0.0000 0.0000 0.9686 --- 0.8170 0.8039 0.8243 0.0000 0.0000 i 0.0000 0.0000 0.0462 --- 0.1765 0.1878 0.1680 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9935 0.0026 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8170 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1765 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9917 0.0000 0.0044 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8039 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1878 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9923 0.0000 0.0000 0.0040 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8243 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1680 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9784 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 c 0.0000 0.0000 0.8113 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.1670 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 c 0.0000 0.0000 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.1800 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. C t 0.0000 1.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. Cl t 0.0010 0.9777 0.0009 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 c 0.0000 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0010 0.1780 0.0009 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 15. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0010 0.9918 0.9864 0.9932 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8058 0.8135 0.8062 i 0.0000 0.0000 0.0000 0.0000 0.0010 0.1859 0.1729 0.1869 2. C t 1.0076 0.0000 0.0000 0.0000 0.9777 0.0000 0.0000 0.0000 c 0.9495 0.0000 0.0000 0.0000 0.7997 0.0000 0.0000 0.0000 i 0.0581 0.0000 0.0000 0.0000 0.1780 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0140 0.9921 0.9929 0.9860 0.0008 0.0000 0.0000 0.0000 c --- 0.8029 0.8066 0.8135 0.0000 0.0000 0.0000 0.0000 i --- 0.1892 0.1863 0.1726 0.0008 0.0000 0.0000 0.0000 11. H t 0.9921 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8029 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1892 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9929 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8066 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1863 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9860 0.0000 0.0000 0.0044 0.0008 0.0000 0.0000 0.0000 c 0.8135 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1726 0.0000 0.0000 --- 0.0008 0.0000 0.0000 0.0000 14. Cl t 0.0008 0.0000 0.0000 0.0008 3.0072 0.0000 0.0010 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0008 0.0000 0.0000 0.0008 --- 0.0000 0.0010 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0042 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9802 3.3710 0.6091 2. C 3.9946 3.6437 0.3508 3. C 3.9795 3.5328 0.4466 4. C 3.9923 3.4138 0.5785 5. H 0.9935 0.8170 0.1765 6. H 0.9917 0.8039 0.1878 7. H 0.9923 0.8243 0.1680 8. H 0.9793 0.8113 0.1680 9. H 0.9840 0.8039 0.1800 10. C 3.9794 3.3725 0.6069 11. H 0.9921 0.8029 0.1892 12. H 0.9929 0.8066 0.1863 13. H 0.9868 0.8135 0.1734 14. Cl 0.9831 0.7997 0.1834 15. H 0.9918 0.8058 0.1859 16. H 0.9874 0.8135 0.1739 17. H 0.9932 0.8062 0.1869 $NRTSTR STR ! Wgt = 87.64% LONE 14 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 10 S 2 14 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 S 10 13 END END $END Maximum scratch memory used by NBO was 3909268 words Maximum scratch memory used by G09NBO was 289125 words Read Unf file /scratch/webmo-13362/113650/Gau-1905.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 2-chloro-2-butanol NAtoms= 17 NBasis= 236 NBsUse= 236 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -656.283054184 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RMP2-FC\6-311+G(2d,p)\C5H11Cl1\ZDANOVSKAIA\25 -Apr-2017\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\8. 2-chloro-2-butanol\\0,1\C\C,1,1.51980231\C,2,1.527233 121,1,110.3178579\C,3,1.524607291,2,115.8618786,1,-178.4403994,0\H,4,1 .091841024,3,110.1206625,2,-175.8297746,0\H,4,1.091244317,3,110.960071 3,2,-56.26912861,0\H,4,1.091333146,3,111.6934551,2,64.77379952,0\H,3,1 .097321646,2,106.4570311,1,-56.39948777,0\H,3,1.094182659,2,107.927627 7,1,57.89557493,0\C,2,1.519419912,1,111.0341297,3,-125.8257833,0\H,10, 1.089849282,2,111.6156549,1,-173.3495584,0\H,10,1.091482065,2,110.4620 647,1,-52.75514539,0\H,10,1.094967682,2,109.142369,1,66.49768328,0\Cl, 2,1.83193665,1,106.8561054,3,117.3648541,0\H,1,1.091570754,2,110.85358 29,3,-55.53508559,0\H,1,1.094393854,2,109.1999316,3,64.09638817,0\H,1, 1.091327004,2,110.8734739,3,-176.2652554,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-655.3216982\MP2=-656.2830542\RMSD=4.446e-09\PG=C01 [X(C5H 11Cl1)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 13:09:47 2017.