Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7324. 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: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 3\Endo\new 2\PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.06558 -0.27949 -0.28932 O -1.76722 1.13231 -0.44918 O -1.81736 -1.38215 -1.15859 C 2.51554 -1.17115 -0.23119 C 1.42774 -1.402 0.54133 C 0.48966 -0.33515 0.88065 C 0.76289 0.99859 0.35234 C 1.93607 1.17355 -0.49833 C 2.7787 0.14884 -0.76687 H -0.91017 -1.62688 1.87102 H 3.2195 -1.96649 -0.47658 H 1.21469 -2.39389 0.93882 C -0.67836 -0.6204 1.54621 C -0.12908 2.02199 0.52455 H 2.11029 2.17171 -0.90111 H 3.66176 0.27889 -1.38867 H -0.05759 2.94968 -0.03022 H -1.24497 0.12972 2.08541 H -0.8865 2.04214 1.30051 Add virtual bond connecting atoms C14 and O2 Dist= 3.97D+00. Add virtual bond connecting atoms H19 and O2 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(2,14) 2.1031 calculate D2E/DX2 analytically ! ! R4 R(2,19) 2.1598 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.354 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4597 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3684 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.4751 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 121.363 calculate D2E/DX2 analytically ! ! A3 A(1,2,19) 113.8437 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.8151 calculate D2E/DX2 analytically ! ! A5 A(5,4,11) 121.5222 calculate D2E/DX2 analytically ! ! A6 A(9,4,11) 117.662 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.6006 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 121.361 calculate D2E/DX2 analytically ! ! A9 A(6,5,12) 117.0384 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.5735 calculate D2E/DX2 analytically ! ! A11 A(5,6,13) 120.4493 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 121.5871 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.0787 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.0338 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.5032 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.6833 calculate D2E/DX2 analytically ! ! A17 A(7,8,15) 116.9638 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 121.35 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.2222 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 117.8898 calculate D2E/DX2 analytically ! ! A21 A(8,9,16) 121.8866 calculate D2E/DX2 analytically ! ! A22 A(6,13,10) 121.3463 calculate D2E/DX2 analytically ! ! A23 A(6,13,18) 122.7965 calculate D2E/DX2 analytically ! ! A24 A(10,13,18) 112.4726 calculate D2E/DX2 analytically ! ! A25 A(2,14,7) 97.6476 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 100.1701 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 122.2078 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 123.997 calculate D2E/DX2 analytically ! ! A29 A(17,14,19) 113.365 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -102.0821 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) -134.3361 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) 39.9568 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,17) 164.7382 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -0.8433 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,12) 179.2454 calculate D2E/DX2 analytically ! ! D7 D(11,4,5,6) 179.4654 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,12) -0.4459 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.0884 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,16) -179.4891 calculate D2E/DX2 analytically ! ! D11 D(11,4,9,8) 179.7913 calculate D2E/DX2 analytically ! ! D12 D(11,4,9,16) 0.2138 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 0.1765 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,13) 173.1203 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,7) -179.9086 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,13) -6.9647 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) 1.1675 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) 174.0851 calculate D2E/DX2 analytically ! ! D19 D(13,6,7,8) -171.6912 calculate D2E/DX2 analytically ! ! D20 D(13,6,7,14) 1.2264 calculate D2E/DX2 analytically ! ! D21 D(5,6,13,10) 2.6922 calculate D2E/DX2 analytically ! ! D22 D(5,6,13,18) 160.3512 calculate D2E/DX2 analytically ! ! D23 D(7,6,13,10) 175.3481 calculate D2E/DX2 analytically ! ! D24 D(7,6,13,18) -26.9928 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) -1.9534 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,15) 178.6601 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) -174.9102 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,15) 5.7033 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) -59.3301 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,17) -166.4959 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,19) 21.5354 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) 113.4165 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,17) 6.2507 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,19) -165.7181 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 1.3374 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,16) -179.1025 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,4) -179.3029 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,16) 0.2573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451805 0.000000 3 O 1.425865 2.613098 0.000000 4 C 4.667448 4.867801 4.436057 0.000000 5 C 3.762090 4.196624 3.663440 1.354021 0.000000 6 C 2.810905 3.002565 3.252238 2.457495 1.460593 7 C 3.169451 2.657399 3.822104 2.849569 2.498116 8 C 4.262411 3.703846 4.588650 2.429966 2.823602 9 C 4.886564 4.661925 4.860153 1.448642 2.437531 10 H 2.795982 3.705532 3.171969 4.045049 2.698976 11 H 5.550951 5.871176 5.116298 1.090113 2.136620 12 H 4.091358 4.822078 3.823097 2.134531 1.089601 13 C 2.325891 2.870394 3.032077 3.696415 2.460973 14 C 3.115954 2.103131 4.155880 4.214411 3.761341 15 H 4.880626 4.039765 5.303077 3.433321 3.913808 16 H 5.858562 5.575378 5.729986 2.180871 3.397222 17 H 3.811388 2.530061 4.809862 4.862369 4.633579 18 H 2.545625 2.775258 3.624484 4.604379 3.445833 19 H 3.050854 2.159825 4.317332 4.923938 4.218315 6 7 8 9 10 6 C 0.000000 7 C 1.460345 0.000000 8 C 2.503966 1.459661 0.000000 9 C 2.861516 2.457277 1.353576 0.000000 10 H 2.146836 3.463891 4.642976 4.870250 0.000000 11 H 3.457655 3.938748 3.392271 2.180182 4.762419 12 H 2.183456 3.472316 3.913103 3.438161 2.443833 13 C 1.374267 2.474596 3.772748 4.230051 1.082699 14 C 2.462868 1.368433 2.455805 3.692104 3.967024 15 H 3.476411 2.182395 1.090372 2.134665 5.589015 16 H 3.948303 3.457247 2.138019 1.087818 5.929590 17 H 3.452429 2.150887 2.710807 4.053633 5.028567 18 H 2.162515 2.791044 4.228980 4.932115 1.801026 19 H 2.778770 2.169907 3.457916 4.614362 3.713179 11 12 13 14 15 11 H 0.000000 12 H 2.491034 0.000000 13 C 4.593140 2.664180 0.000000 14 C 5.303130 4.634361 2.885774 0.000000 15 H 4.305261 5.003210 4.643469 2.658891 0.000000 16 H 2.463589 4.306868 5.315911 4.590127 2.495502 17 H 5.925145 5.577769 3.951702 1.083280 2.462400 18 H 5.557816 3.705833 1.083723 2.694839 4.934243 19 H 6.007192 4.921803 2.681933 1.084532 3.720844 16 17 18 19 16 H 0.000000 17 H 4.776203 0.000000 18 H 6.013940 3.719936 0.000000 19 H 5.570226 1.811510 2.098069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575373 0.8107265 0.6888323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.903376510551 -0.528150805185 -0.546743209568 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -3.339567599747 2.139758949693 -0.848817821636 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -3.434312211890 -2.611879944381 -2.189410327292 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 4.753680210308 -2.213146718858 -0.436885870558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 2.698045625477 -2.649401588929 1.022955912988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 0.925323526785 -0.633332365240 1.664194791934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 1.441647417545 1.887055913209 0.665831688943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 3.658636281281 2.217678891837 -0.941712978876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 5.250976451845 0.281259712639 -1.449180034601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.719963945362 -3.074354298830 3.535709634077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 6.083964445578 -3.716134565137 -0.900600097129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 2.295435924962 -4.523794533708 1.774112602179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 45 - 48 -1.281919993536 -1.172380796764 2.921911468306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 -0.243929950384 3.820999539654 0.991250087930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 3.987871694043 4.103933638487 -1.702847422049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 6.919723649569 0.527028250996 -2.624209854303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -0.108831755982 5.574094710369 -0.057098161002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.352648444170 0.245136658314 3.940851799158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675246322658 3.859075454691 2.457607647182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0605425462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824898428E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 2 1PX 0.12195 0.02342 0.01404 -0.03444 -0.01738 3 1PY 0.01076 0.16732 0.42121 0.08140 -0.00054 4 1PZ -0.18347 0.09978 0.09827 -0.05425 -0.04740 5 1D 0 -0.02560 -0.00852 -0.03371 -0.01124 -0.00119 6 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 7 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 8 1D+2 -0.08191 0.00795 -0.02460 -0.01970 -0.00526 9 1D-2 0.00391 0.01390 0.03385 0.00481 0.00161 10 2 O 1S 0.39513 0.16929 0.59363 0.15444 0.03065 11 1PX -0.02489 0.01489 -0.04291 -0.05874 0.02198 12 1PY -0.23577 -0.03175 -0.17856 -0.06507 0.01466 13 1PZ 0.00750 0.03344 0.04029 -0.03085 0.00264 14 3 O 1S 0.47506 -0.28198 -0.47890 -0.02374 0.05897 15 1PX -0.02952 0.02664 0.03266 -0.00838 -0.00905 16 1PY 0.22484 -0.07531 -0.09056 0.00982 0.01409 17 1PZ 0.14903 -0.05982 -0.10115 -0.01354 -0.00149 18 4 C 1S 0.01744 0.28017 -0.16938 0.37492 -0.15801 19 1PX -0.00948 -0.07613 0.03873 -0.01535 0.08771 20 1PY 0.00541 0.07248 -0.03902 0.06649 0.07887 21 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 22 5 C 1S 0.03678 0.30296 -0.16235 0.14999 -0.36709 23 1PX -0.01453 0.00726 -0.01903 0.15423 0.04000 24 1PY 0.01570 0.10459 -0.04557 -0.00653 -0.01963 25 1PZ 0.00064 -0.03299 0.02463 -0.09604 -0.01960 26 6 C 1S 0.09723 0.38044 -0.12684 -0.27201 -0.30993 27 1PX -0.03425 0.03685 -0.04713 0.15042 0.04024 28 1PY 0.00677 0.03570 0.01150 -0.08261 0.18564 29 1PZ -0.00916 -0.04391 0.02570 -0.06013 -0.06058 30 7 C 1S 0.06815 0.38379 -0.10977 -0.27888 0.29212 31 1PX -0.02353 0.01060 -0.04868 0.16612 0.03750 32 1PY -0.01770 -0.05940 0.03624 -0.04586 0.19155 33 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 34 8 C 1S 0.02353 0.30722 -0.15151 0.14491 0.38239 35 1PX -0.01036 -0.03229 -0.00477 0.13180 -0.03106 36 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 37 1PZ 0.00674 0.04646 -0.01384 -0.05437 0.01746 38 9 C 1S 0.01504 0.27691 -0.16404 0.36627 0.17671 39 1PX -0.00850 -0.09259 0.04631 -0.03902 -0.04927 40 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 41 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 42 10 H 1S 0.03502 0.05693 -0.01693 -0.10554 -0.14017 43 11 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06413 44 12 H 1S 0.01327 0.09188 -0.05034 0.03753 -0.16769 45 13 C 1S 0.09886 0.18263 -0.02671 -0.30873 -0.30685 46 1PX -0.00116 0.08344 -0.03500 -0.07197 -0.09602 47 1PY 0.01570 0.03644 0.01516 -0.05434 0.02754 48 1PZ -0.04586 -0.04854 0.01272 0.04142 0.04129 49 14 C 1S 0.04405 0.20567 -0.00369 -0.33843 0.31401 50 1PX -0.00053 0.05321 -0.03963 -0.04409 0.08911 51 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03171 52 1PZ -0.00117 -0.00995 0.00108 -0.01456 -0.04006 53 15 H 1S 0.00663 0.09596 -0.04541 0.03483 0.17744 54 16 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07085 55 17 H 1S 0.01078 0.06884 -0.00176 -0.11757 0.14626 56 18 H 1S 0.04546 0.07305 0.00800 -0.13947 -0.09543 57 19 H 1S 0.02620 0.08192 0.01762 -0.15043 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 S 1S -0.04022 0.03298 -0.00702 -0.41632 -0.31016 2 1PX -0.01675 0.03053 0.00519 0.01562 0.02093 3 1PY 0.00276 -0.03432 0.01492 -0.00276 -0.00061 4 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00339 5 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 6 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 7 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 8 1D+2 -0.00410 0.01051 0.00028 -0.00767 -0.00643 9 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 10 2 O 1S 0.05732 -0.05198 -0.03144 0.41802 0.29730 11 1PX 0.03519 0.04908 -0.00429 0.07436 0.01836 12 1PY 0.03714 0.03394 -0.03239 0.25305 0.15720 13 1PZ 0.00895 0.05784 -0.01114 -0.02189 -0.04157 14 3 O 1S 0.06568 -0.01847 -0.00121 0.40030 0.31368 15 1PX -0.00669 0.00849 0.00029 0.03158 0.03582 16 1PY 0.00565 -0.00714 0.00757 -0.14194 -0.15216 17 1PZ -0.01140 0.02218 -0.01051 -0.13648 -0.11186 18 4 C 1S 0.30187 0.27572 0.10341 -0.14676 0.19182 19 1PX -0.08467 0.16803 0.14117 -0.00150 0.04884 20 1PY -0.14293 0.05059 0.14544 0.10888 -0.12682 21 1PZ 0.09581 -0.12549 -0.13064 -0.02699 0.00519 22 5 C 1S 0.28026 -0.19861 -0.29883 0.04906 -0.12704 23 1PX 0.16264 0.12121 0.01987 -0.15538 0.18486 24 1PY -0.05311 -0.07511 0.18805 0.06581 -0.06202 25 1PZ -0.08802 -0.06446 -0.06072 0.09166 -0.09872 26 6 C 1S -0.13615 -0.18342 0.20365 0.16172 -0.13087 27 1PX 0.14827 -0.22226 0.01407 0.04672 -0.09430 28 1PY 0.01978 -0.00028 0.30594 -0.10007 0.13131 29 1PZ -0.08520 0.12750 -0.08084 0.02869 0.05404 30 7 C 1S 0.10891 -0.19989 0.21727 -0.14611 0.16043 31 1PX -0.13704 -0.17437 -0.10167 -0.08223 0.11981 32 1PY 0.14116 0.14452 -0.25721 -0.06320 0.03444 33 1PZ 0.04169 0.06551 0.14592 0.06732 -0.08915 34 8 C 1S -0.30083 -0.17144 -0.28634 -0.07345 0.10648 35 1PX -0.13937 0.14438 -0.05281 0.15109 -0.18570 36 1PY 0.06898 -0.04314 -0.17303 -0.07630 0.08890 37 1PZ 0.07017 -0.08814 0.08588 -0.08118 0.10133 38 9 C 1S -0.26368 0.30218 0.10916 0.16771 -0.18832 39 1PX 0.03375 0.11954 0.06542 0.05364 -0.07110 40 1PY -0.20568 -0.15403 -0.22695 0.06322 -0.09167 41 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07413 42 10 H 1S -0.14842 0.15591 -0.17932 -0.06039 0.15027 43 11 H 1S 0.15051 0.18171 0.05569 -0.11080 0.16353 44 12 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06669 45 13 C 1S -0.33201 0.31787 -0.16511 -0.09023 0.23975 46 1PX -0.02959 -0.09552 0.07819 0.16669 -0.10617 47 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 48 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 49 14 C 1S 0.36727 0.27449 -0.15000 0.12085 -0.20911 50 1PX 0.01728 -0.09132 0.02564 -0.14434 0.10421 51 1PY -0.00274 0.05761 -0.17511 0.07436 -0.11821 52 1PZ -0.00293 0.05001 0.04926 0.02347 -0.07157 53 15 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 54 16 H 1S -0.12727 0.19352 0.05823 0.12451 -0.15391 55 17 H 1S 0.16775 0.13582 -0.17389 0.08568 -0.13451 56 18 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18002 57 19 H 1S 0.15463 0.19284 -0.06935 0.12480 -0.16428 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 1 1 S 1S -0.03070 -0.00734 0.01925 0.00645 0.07337 2 1PX 0.00189 0.06358 0.04067 0.39727 -0.22152 3 1PY 0.03498 0.00452 -0.02756 -0.18218 -0.30993 4 1PZ -0.08733 0.08970 -0.00894 0.21500 -0.00487 5 1D 0 -0.00267 -0.00281 0.00171 -0.01163 0.01553 6 1D+1 -0.00337 0.00290 -0.00068 -0.01494 0.01177 7 1D-1 -0.01245 0.01548 0.00857 0.01635 0.06067 8 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01041 9 1D-2 0.00188 0.00698 -0.00373 0.00076 -0.02734 10 2 O 1S -0.01549 -0.02772 0.00325 0.09495 0.27028 11 1PX -0.02269 0.07671 0.03999 0.45800 -0.05673 12 1PY -0.06264 -0.00535 0.04534 0.12512 0.48178 13 1PZ -0.09597 0.13690 0.01592 0.15938 -0.00970 14 3 O 1S -0.00683 0.05617 -0.05055 -0.08526 -0.25808 15 1PX 0.00313 0.04402 0.01648 0.29483 -0.30333 16 1PY 0.02292 -0.05164 0.05081 -0.00586 0.20712 17 1PZ -0.04022 0.00128 0.03772 0.26843 0.35893 18 4 C 1S 0.03729 -0.02565 0.18477 -0.01425 -0.02106 19 1PX 0.25916 -0.12192 0.10272 -0.04036 0.13826 20 1PY -0.22782 -0.24828 -0.12711 0.01213 -0.11631 21 1PZ -0.11134 0.14843 -0.04241 -0.07618 -0.02689 22 5 C 1S 0.00618 0.07845 -0.18115 0.00654 -0.00804 23 1PX -0.11178 0.19913 0.05146 -0.07880 -0.04884 24 1PY -0.22484 -0.20051 0.18751 -0.05281 -0.05398 25 1PZ 0.12767 -0.07264 -0.10219 -0.08095 0.08924 26 6 C 1S 0.10237 -0.02696 0.20188 -0.05858 0.02355 27 1PX -0.15142 -0.08168 -0.16004 -0.10873 0.12608 28 1PY -0.05268 0.27300 -0.03028 -0.07569 0.08700 29 1PZ 0.09881 -0.01192 0.05997 -0.20845 -0.02682 30 7 C 1S 0.09189 -0.02706 -0.21229 0.01080 0.06876 31 1PX -0.11640 -0.17193 0.10947 -0.11262 0.09376 32 1PY 0.15452 -0.16599 -0.14000 -0.01968 -0.13601 33 1PZ 0.02312 0.17009 -0.05924 -0.21457 0.02849 34 8 C 1S 0.00558 0.08366 0.17286 -0.01081 0.01850 35 1PX -0.00721 0.23845 0.00781 -0.08596 -0.04004 36 1PY 0.27424 0.02784 0.20116 -0.05539 0.01581 37 1PZ -0.07676 -0.16294 -0.07572 -0.05895 0.05471 38 9 C 1S 0.03857 -0.03063 -0.19099 0.01696 -0.01869 39 1PX 0.30360 -0.01600 -0.14050 -0.04012 0.10131 40 1PY -0.00768 0.30612 -0.03165 -0.03913 0.03061 41 1PZ -0.20124 -0.07349 0.09190 -0.05558 -0.04725 42 10 H 1S -0.07796 -0.21224 -0.17338 0.02490 0.06890 43 11 H 1S 0.25529 0.03185 0.21002 -0.02020 0.12021 44 12 H 1S 0.17604 0.10698 -0.24345 0.02844 0.06247 45 13 C 1S -0.06814 -0.05981 -0.02746 -0.04068 -0.01659 46 1PX 0.25320 -0.06631 0.26020 -0.09829 -0.07593 47 1PY -0.02642 0.32444 0.11955 -0.11923 -0.06331 48 1PZ -0.14571 -0.02014 -0.21395 -0.22740 0.09505 49 14 C 1S -0.06475 -0.05332 0.01710 -0.04889 -0.03255 50 1PX 0.22167 -0.17266 -0.20514 -0.07229 -0.13497 51 1PY -0.15025 -0.20802 0.29073 -0.13073 -0.00036 52 1PZ -0.09524 0.21576 -0.00982 -0.19762 0.06732 53 15 H 1S 0.18351 0.11602 0.24059 -0.03689 -0.00008 54 16 H 1S 0.25326 0.02634 -0.21271 0.00533 0.07161 55 17 H 1S -0.07234 -0.22058 0.18062 -0.03612 -0.04289 56 18 H 1S -0.18854 0.14151 -0.11887 -0.11856 0.02529 57 19 H 1S -0.19354 0.16451 0.10402 -0.08790 0.09195 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 S 1S 0.07589 -0.00172 0.08339 0.05276 -0.02531 2 1PX -0.04414 -0.00837 -0.24949 -0.12798 0.11596 3 1PY 0.07950 -0.05552 -0.06336 -0.05519 -0.05340 4 1PZ 0.34093 -0.00665 0.24289 0.13849 -0.02360 5 1D 0 -0.04885 0.00614 -0.04652 -0.01240 0.00822 6 1D+1 0.01743 -0.00050 0.03383 0.02079 -0.01473 7 1D-1 0.01008 0.00269 0.02944 0.00885 0.02582 8 1D+2 -0.04062 0.00253 -0.05453 -0.01552 0.00853 9 1D-2 0.00600 -0.00169 -0.00103 -0.00290 -0.00701 10 2 O 1S -0.08601 0.05095 0.05633 0.05414 0.03581 11 1PX -0.12506 0.02938 -0.23425 -0.11533 0.12703 12 1PY -0.12778 0.06868 0.09119 0.10293 0.05869 13 1PZ 0.40023 -0.05101 0.28495 0.05753 0.02356 14 3 O 1S 0.20937 -0.04089 0.06798 0.02762 -0.06067 15 1PX 0.03614 -0.02996 -0.24975 -0.14096 0.10619 16 1PY -0.37234 0.03612 -0.27037 -0.14029 0.12734 17 1PZ 0.02247 0.05638 0.17388 0.10497 0.08064 18 4 C 1S -0.02186 0.03195 0.05395 -0.04950 0.00717 19 1PX 0.17860 -0.23999 -0.09810 -0.12995 0.09958 20 1PY -0.04142 0.11259 0.13237 0.02554 0.33999 21 1PZ -0.10187 0.12754 0.00215 0.02960 -0.01309 22 5 C 1S 0.02379 0.05965 -0.02715 0.05500 0.06995 23 1PX -0.18478 0.11693 0.03920 0.06124 -0.08359 24 1PY 0.06903 0.40579 0.02032 -0.12806 -0.03321 25 1PZ 0.10001 -0.17746 -0.07196 -0.05217 0.21986 26 6 C 1S 0.03934 0.04620 -0.03067 0.01777 -0.04985 27 1PX 0.21368 0.15726 -0.19047 -0.15514 0.01939 28 1PY -0.03504 -0.03198 -0.13913 0.07409 -0.14793 29 1PZ -0.14803 -0.08087 0.08455 0.01857 0.20633 30 7 C 1S 0.02343 -0.04404 -0.02538 -0.01001 -0.05466 31 1PX 0.17786 -0.17304 -0.15875 0.01776 0.13881 32 1PY -0.12357 0.06549 0.24161 -0.02060 0.22699 33 1PZ -0.05111 0.06958 0.03750 -0.13019 0.01363 34 8 C 1S 0.01944 -0.06579 0.01678 -0.06879 0.04246 35 1PX -0.14701 0.06098 0.08301 -0.07931 -0.08193 36 1PY 0.17241 0.40623 -0.01159 -0.10177 0.18473 37 1PZ 0.06736 -0.17332 -0.05850 0.00145 0.14732 38 9 C 1S -0.03620 -0.03056 0.01382 0.05908 0.02612 39 1PX 0.20466 0.23909 -0.18041 0.03976 0.03043 40 1PY -0.11156 -0.06666 -0.04189 0.00133 -0.28762 41 1PZ -0.09231 -0.14953 0.11774 -0.08942 0.20261 42 10 H 1S 0.00469 0.02796 0.00579 -0.28430 -0.27234 43 11 H 1S 0.11420 -0.17800 -0.09179 -0.11137 -0.13535 44 12 H 1S 0.02130 -0.29558 -0.05236 0.08179 0.12639 45 13 C 1S -0.06368 0.02052 -0.01738 0.02974 -0.02587 46 1PX -0.20498 -0.13061 0.18680 0.00441 0.06039 47 1PY 0.00265 0.02100 -0.13428 0.43056 0.38970 48 1PZ 0.02517 0.09360 -0.20414 -0.08179 0.05957 49 14 C 1S -0.02745 -0.02139 0.01516 -0.03233 -0.04340 50 1PX -0.13814 0.11004 0.10614 0.15904 -0.01859 51 1PY 0.10664 -0.08612 -0.26415 0.25772 -0.12945 52 1PZ 0.09379 -0.08804 0.07888 -0.37963 0.16342 53 15 H 1S 0.09223 0.29312 0.02055 -0.10801 0.09917 54 16 H 1S 0.13026 0.17878 -0.15481 0.09512 -0.07942 55 17 H 1S 0.01236 -0.01761 -0.18769 0.29805 -0.17263 56 18 H 1S 0.07343 0.09705 -0.20743 0.17902 0.18917 57 19 H 1S 0.12412 -0.11247 -0.01224 -0.27503 0.09305 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 S 1S 0.00177 0.01391 -0.02027 0.01518 0.00920 2 1PX 0.15964 -0.01845 0.05202 -0.01909 -0.00136 3 1PY -0.07423 -0.01707 -0.04468 -0.01178 0.07675 4 1PZ 0.14038 0.02934 0.01625 0.00642 0.02166 5 1D 0 -0.05227 -0.00900 -0.03628 -0.01718 0.07000 6 1D+1 -0.02176 0.00636 -0.03869 0.01337 -0.02844 7 1D-1 -0.01107 -0.00255 -0.07589 -0.03891 0.12113 8 1D+2 -0.03280 -0.00838 -0.02056 -0.00533 0.03995 9 1D-2 -0.02977 0.03567 -0.12949 0.04141 -0.10623 10 2 O 1S 0.04372 0.00150 0.04434 -0.00842 -0.00583 11 1PX 0.01556 0.13990 -0.46472 0.11632 -0.32791 12 1PY -0.02689 -0.04909 0.08796 -0.08751 0.26570 13 1PZ 0.03726 -0.00708 -0.34552 -0.12961 0.51017 14 3 O 1S -0.00496 0.00500 -0.01089 0.01009 0.00142 15 1PX 0.26790 -0.10715 0.47265 -0.13652 0.32078 16 1PY -0.14339 -0.07512 -0.11354 -0.15188 0.45459 17 1PZ 0.29537 0.04300 0.29300 0.03703 -0.28790 18 4 C 1S -0.00164 0.03049 0.00689 0.01486 0.00819 19 1PX 0.11070 0.28661 -0.07799 0.02817 0.05029 20 1PY -0.03927 -0.07559 -0.01351 0.31417 0.07634 21 1PZ 0.32505 -0.08950 -0.24440 -0.01779 0.02514 22 5 C 1S -0.02773 0.00491 0.00712 -0.01802 -0.00695 23 1PX 0.25216 -0.22497 -0.18163 0.06696 0.02088 24 1PY 0.09001 0.15412 -0.06979 -0.30201 -0.05384 25 1PZ 0.17330 0.21043 -0.14182 0.10413 0.06677 26 6 C 1S 0.02285 0.05795 0.00766 0.00238 0.01047 27 1PX 0.08805 0.26404 0.00366 -0.03807 0.01315 28 1PY 0.08963 -0.09202 0.01536 0.34539 0.09024 29 1PZ 0.21231 -0.04263 -0.10912 -0.05560 -0.02378 30 7 C 1S 0.02280 -0.06338 -0.00111 0.01128 0.01115 31 1PX 0.14894 -0.27711 -0.01784 -0.11991 -0.10698 32 1PY 0.06816 0.04918 0.01504 -0.28990 -0.06188 33 1PZ 0.27286 0.08630 0.15367 0.15390 0.04624 34 8 C 1S -0.03335 -0.00309 -0.00502 -0.01065 -0.01873 35 1PX 0.22444 0.26398 0.03536 0.10745 0.08863 36 1PY -0.01661 -0.07999 0.01528 0.25268 0.05094 37 1PZ 0.25877 -0.18730 -0.11818 -0.09237 -0.05114 38 9 C 1S 0.00549 -0.02910 -0.00090 0.01795 0.00650 39 1PX 0.19363 -0.25699 -0.15964 -0.03884 -0.02850 40 1PY 0.20730 0.10012 -0.07037 -0.25489 -0.03230 41 1PZ 0.22892 0.15143 -0.08844 0.17817 0.08673 42 10 H 1S 0.05070 -0.04604 -0.02515 0.13926 0.04937 43 11 H 1S 0.01959 0.23748 0.01726 -0.17205 -0.02072 44 12 H 1S -0.06655 -0.01357 0.04390 0.24682 0.05704 45 13 C 1S -0.01310 -0.05461 -0.01165 -0.02088 -0.01032 46 1PX 0.09837 -0.16789 -0.10479 -0.05107 -0.03002 47 1PY -0.10083 0.12039 0.04582 -0.17560 -0.06270 48 1PZ 0.01522 0.19118 -0.02759 -0.00377 0.00906 49 14 C 1S 0.00245 0.03785 0.02883 -0.02395 -0.01988 50 1PX 0.18274 0.15958 0.14545 -0.05425 0.04850 51 1PY 0.14396 -0.09793 0.07638 0.13260 0.01237 52 1PZ -0.00638 -0.21878 0.17714 -0.08409 -0.15184 53 15 H 1S -0.07575 0.03089 0.05148 0.24621 0.06160 54 16 H 1S 0.04230 -0.24987 -0.07405 -0.12847 -0.06258 55 17 H 1S 0.10695 0.05579 0.00494 0.12881 0.06986 56 18 H 1S -0.10203 0.16652 0.05003 -0.10169 -0.02818 57 19 H 1S -0.11054 -0.18918 0.02601 -0.05174 -0.11264 26 27 28 29 30 O O O O V Eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 -0.03547 1 1 S 1S -0.12812 -0.12402 0.40072 0.22282 0.06946 2 1PX 0.05684 0.10182 -0.09568 -0.19452 -0.18859 3 1PY 0.01821 -0.02371 -0.07411 0.03698 -0.04988 4 1PZ -0.07160 -0.01438 0.26014 0.00792 -0.01130 5 1D 0 -0.08090 -0.00553 0.11082 0.00103 -0.01037 6 1D+1 -0.02486 0.01594 -0.00137 -0.03539 -0.03053 7 1D-1 0.07670 0.08468 -0.10780 -0.06422 0.00148 8 1D+2 -0.11435 -0.04958 0.22886 0.08448 0.05578 9 1D-2 0.00828 0.06149 0.01234 -0.02909 0.02780 10 2 O 1S -0.01921 0.04050 0.03106 -0.05283 0.04914 11 1PX 0.04157 0.20511 0.26775 0.04678 0.20260 12 1PY -0.17925 -0.08982 0.29794 0.10175 0.02077 13 1PZ 0.25912 0.25076 -0.12160 -0.05772 0.10052 14 3 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 15 1PX 0.05401 -0.20829 0.11614 0.22847 0.11351 16 1PY 0.02679 0.14325 -0.12539 -0.15799 -0.02212 17 1PZ 0.29364 -0.00910 -0.38175 -0.00881 -0.01153 18 4 C 1S 0.00449 0.00096 0.00158 0.00369 0.00034 19 1PX -0.10421 -0.22122 -0.05855 -0.13554 0.19446 20 1PY -0.01523 -0.09220 -0.02298 -0.05191 0.08140 21 1PZ -0.09664 -0.35669 -0.08181 -0.18458 0.29680 22 5 C 1S -0.02149 0.00095 -0.00417 -0.01102 -0.00904 23 1PX 0.10364 -0.25592 0.05767 -0.15896 -0.13981 24 1PY -0.01866 -0.10341 0.01744 -0.07859 -0.07091 25 1PZ 0.06160 -0.37368 0.07680 -0.27846 -0.23028 26 6 C 1S 0.01648 0.01242 0.00862 0.00430 0.01239 27 1PX 0.15790 0.01323 0.13215 0.05251 -0.17927 28 1PY 0.11686 0.02547 0.05733 0.01487 -0.04833 29 1PZ 0.35684 -0.01759 0.22625 0.14555 -0.30016 30 7 C 1S 0.01277 0.00725 0.00845 0.00244 0.00354 31 1PX 0.01353 0.20923 0.16356 -0.11139 -0.03913 32 1PY -0.03587 0.09705 0.08302 -0.06927 -0.03798 33 1PZ 0.01098 0.37560 0.25462 -0.17905 -0.05791 34 8 C 1S 0.00056 -0.01733 -0.00363 0.00972 -0.01193 35 1PX -0.20839 0.19960 -0.07474 0.14287 -0.16009 36 1PY -0.07387 0.07076 -0.03707 0.07147 -0.07343 37 1PZ -0.28640 0.22079 -0.12066 0.24813 -0.27247 38 9 C 1S 0.00268 0.00275 0.00185 -0.00172 0.00091 39 1PX -0.21285 0.00193 -0.16260 0.16602 0.09777 40 1PY -0.10765 0.01224 -0.06423 0.06270 0.04282 41 1PZ -0.34338 0.03992 -0.24059 0.23765 0.15013 42 10 H 1S 0.05507 0.00597 -0.00530 0.01737 0.00935 43 11 H 1S -0.02954 0.00573 -0.00168 -0.00650 -0.00267 44 12 H 1S 0.00654 0.00870 -0.00154 -0.00515 0.00700 45 13 C 1S -0.03817 0.00159 -0.02783 -0.05731 -0.04035 46 1PX 0.29365 -0.01889 0.01806 0.28191 0.21123 47 1PY -0.04296 0.00252 -0.02823 -0.00189 0.01413 48 1PZ 0.38785 0.01225 -0.03835 0.39109 0.30781 49 14 C 1S -0.00846 -0.02846 -0.02553 0.01566 -0.03005 50 1PX -0.01662 0.21313 0.10206 -0.24958 0.32518 51 1PY 0.02209 0.14209 0.05460 -0.16344 0.20195 52 1PZ -0.03391 0.10946 0.07720 -0.25139 0.33666 53 15 H 1S 0.00693 0.00635 -0.00269 0.00190 0.00493 54 16 H 1S 0.01170 -0.01741 -0.00076 0.00583 -0.00292 55 17 H 1S 0.02582 0.05520 0.00131 -0.01468 -0.00333 56 18 H 1S -0.02402 0.00904 -0.06032 0.00558 0.03855 57 19 H 1S -0.01370 -0.08125 -0.03796 0.01145 -0.01290 31 32 33 34 35 V V V V V Eigenvalues -- -0.00813 0.02267 0.03184 0.04512 0.09321 1 1 S 1S 0.04106 -0.17549 0.02147 -0.07276 0.00052 2 1PX 0.60122 -0.42771 0.02322 0.01989 -0.03219 3 1PY -0.12416 -0.12776 -0.08785 -0.06522 -0.15906 4 1PZ 0.32409 0.43626 0.12970 0.44794 -0.15161 5 1D 0 0.05868 -0.00706 0.00178 0.01403 -0.02370 6 1D+1 0.03528 -0.08699 -0.01916 -0.05619 0.02731 7 1D-1 -0.01615 0.06038 0.00059 0.03996 -0.06531 8 1D+2 -0.02527 -0.12330 0.00462 -0.10653 0.01396 9 1D-2 0.01008 0.02508 0.02143 0.00041 0.03662 10 2 O 1S 0.01286 0.09999 0.04087 0.02254 0.04703 11 1PX -0.26868 0.13188 0.02213 -0.08278 0.00357 12 1PY 0.06696 -0.29561 -0.01179 -0.14237 -0.04231 13 1PZ -0.12898 -0.15764 -0.00559 -0.20512 0.09268 14 3 O 1S -0.00656 0.09224 -0.00042 0.07023 -0.05575 15 1PX -0.30379 0.15167 -0.00935 -0.05154 0.04885 16 1PY 0.03319 0.35065 0.03490 0.22899 -0.06983 17 1PZ -0.17772 0.00490 -0.05488 -0.04850 -0.05507 18 4 C 1S -0.00101 -0.00009 -0.00204 0.00244 0.00569 19 1PX -0.02217 -0.10032 -0.14854 0.21043 0.18657 20 1PY -0.01015 -0.04314 -0.06142 0.08904 0.08100 21 1PZ -0.03375 -0.14828 -0.23573 0.32169 0.29079 22 5 C 1S -0.00662 -0.00194 -0.00828 -0.00243 -0.00428 23 1PX -0.05906 0.01753 0.25220 -0.11394 -0.18810 24 1PY -0.03438 0.00232 0.08442 -0.04838 -0.07508 25 1PZ -0.10463 0.02240 0.36253 -0.17600 -0.28383 26 6 C 1S -0.00390 0.02479 0.00338 -0.02122 0.03616 27 1PX 0.14021 0.11885 -0.15315 -0.10778 0.19566 28 1PY 0.05251 0.05459 -0.05223 -0.06357 0.10296 29 1PZ 0.18627 0.21955 -0.28381 -0.17782 0.33794 30 7 C 1S -0.00757 -0.01521 -0.00806 0.02058 -0.03407 31 1PX -0.12981 -0.10268 -0.16426 0.12416 -0.19252 32 1PY -0.05619 -0.05368 -0.09456 0.05247 -0.08692 33 1PZ -0.19845 -0.16519 -0.26935 0.21021 -0.32664 34 8 C 1S -0.00198 0.00448 -0.00980 0.00286 0.00323 35 1PX -0.08954 -0.06749 0.26140 0.09761 0.19295 36 1PY -0.03869 -0.02724 0.10683 0.04221 0.08321 37 1PZ -0.13882 -0.08713 0.35874 0.15051 0.28947 38 9 C 1S 0.00140 0.00110 -0.00080 -0.00277 -0.00386 39 1PX 0.13518 0.12000 -0.13820 -0.19242 -0.18863 40 1PY 0.05653 0.04822 -0.06165 -0.08084 -0.07835 41 1PZ 0.20569 0.18190 -0.21083 -0.29365 -0.28919 42 10 H 1S -0.00954 -0.00748 0.00117 -0.01249 0.00426 43 11 H 1S -0.00125 -0.00063 -0.00298 -0.00199 -0.00171 44 12 H 1S 0.00157 -0.00076 0.00297 -0.00167 0.00680 45 13 C 1S -0.05024 0.01459 -0.03754 -0.04601 0.02521 46 1PX 0.09938 -0.10402 0.16910 0.15403 -0.14512 47 1PY -0.00824 -0.00802 0.00564 -0.00337 0.00485 48 1PZ 0.14304 -0.16407 0.22972 0.19301 -0.16375 49 14 C 1S 0.00154 0.01107 -0.00548 0.01871 0.00569 50 1PX 0.10628 0.07105 0.21395 -0.21092 0.15294 51 1PY 0.06368 0.04328 0.12381 -0.12083 0.08023 52 1PZ 0.12111 0.08829 0.21803 -0.20423 0.13983 53 15 H 1S 0.00026 -0.00037 0.00188 0.00144 -0.00711 54 16 H 1S -0.00122 0.00095 -0.00417 0.00197 0.00185 55 17 H 1S -0.01026 -0.00656 -0.01345 0.01726 -0.02411 56 18 H 1S -0.04458 -0.02866 0.01932 0.00363 -0.02971 57 19 H 1S 0.02329 0.01797 0.00981 0.00286 0.01668 36 37 38 39 40 V V V V V Eigenvalues -- 0.10420 0.14092 0.14311 0.15865 0.16928 1 1 S 1S 0.00721 -0.00152 -0.00078 0.00155 0.00134 2 1PX 0.01031 -0.00643 -0.00207 0.00261 0.00351 3 1PY 0.70659 -0.01080 -0.00278 -0.00338 0.00225 4 1PZ 0.16312 0.00497 -0.00804 0.00219 -0.00164 5 1D 0 0.12293 -0.00577 -0.00023 -0.00167 0.00185 6 1D+1 -0.03167 -0.00079 0.00168 -0.00326 -0.00197 7 1D-1 0.24991 -0.00288 -0.00310 -0.00173 -0.00005 8 1D+2 0.07018 -0.00420 -0.00197 -0.00373 -0.00086 9 1D-2 -0.14535 0.00438 -0.00117 0.00056 -0.00201 10 2 O 1S -0.16451 0.00125 0.00064 -0.00075 -0.00078 11 1PX 0.15169 -0.00095 0.00124 -0.00438 -0.00106 12 1PY 0.28832 -0.01019 -0.00343 -0.00160 0.00251 13 1PZ -0.14129 -0.00365 0.00158 -0.00132 0.00138 14 3 O 1S 0.16927 -0.00086 -0.00160 -0.00077 -0.00029 15 1PX -0.11594 0.00400 0.00197 0.00068 -0.00113 16 1PY 0.11664 0.00288 -0.00237 -0.00098 -0.00185 17 1PZ 0.29300 -0.00394 -0.00040 -0.00251 -0.00006 18 4 C 1S 0.00068 0.06623 -0.02308 -0.17004 0.16971 19 1PX 0.03523 0.07484 0.11460 -0.04586 0.16714 20 1PY 0.01561 0.22721 -0.06831 -0.33916 0.31229 21 1PZ 0.05091 -0.11621 -0.05092 0.12182 -0.19645 22 5 C 1S -0.00214 0.05523 -0.17346 -0.11807 -0.14735 23 1PX -0.03362 -0.00684 0.30463 0.10510 0.28257 24 1PY -0.01598 0.15997 -0.29380 -0.16943 -0.15205 25 1PZ -0.05660 -0.03383 -0.13268 -0.01899 -0.14177 26 6 C 1S 0.01245 0.11936 0.14082 0.42699 0.23705 27 1PX 0.05198 0.04962 0.34549 0.12279 0.13699 28 1PY 0.03114 0.47007 -0.27455 0.17305 -0.21447 29 1PZ 0.07232 -0.15648 -0.12485 -0.15340 -0.04135 30 7 C 1S -0.01690 -0.05894 0.09481 -0.35237 -0.16149 31 1PX -0.05425 0.21678 0.33500 -0.10568 -0.22112 32 1PY -0.02659 0.43058 -0.09492 0.33761 -0.00220 33 1PZ -0.11274 -0.24825 -0.17331 0.00381 0.15069 34 8 C 1S -0.00248 -0.10990 -0.14094 0.12574 0.13903 35 1PX 0.04967 0.15480 0.30729 -0.16265 -0.29307 36 1PY 0.01990 0.14353 -0.03280 -0.05027 0.14350 37 1PZ 0.06270 -0.15677 -0.20632 0.11831 0.15467 38 9 C 1S -0.00117 -0.05682 0.00979 0.18094 -0.13106 39 1PX -0.03587 0.03984 0.09451 -0.09721 -0.03370 40 1PY -0.01498 0.24185 -0.10943 -0.30812 0.41395 41 1PZ -0.05699 -0.08428 -0.02819 0.15092 -0.09153 42 10 H 1S 0.02147 0.14548 -0.05882 0.09317 -0.05111 43 11 H 1S -0.00103 0.05683 -0.17095 -0.07458 -0.07708 44 12 H 1S 0.00359 0.18396 -0.02543 -0.04314 0.12129 45 13 C 1S -0.00100 0.02884 0.06464 -0.10259 -0.06587 46 1PX -0.02002 0.08693 0.13142 -0.08398 -0.05462 47 1PY -0.01284 0.08907 -0.04140 0.01006 -0.07389 48 1PZ -0.03668 -0.02684 -0.11080 0.05509 0.01519 49 14 C 1S -0.01123 -0.03452 0.10053 0.04833 0.02270 50 1PX 0.11078 -0.03759 0.14701 -0.02452 -0.04121 51 1PY 0.05888 0.10116 -0.13039 0.04342 0.00118 52 1PZ 0.09800 -0.09219 -0.08762 -0.03711 0.04914 53 15 H 1S -0.00297 -0.18691 0.03161 0.02036 -0.17156 54 16 H 1S -0.00151 -0.10073 -0.13695 0.08154 0.04778 55 17 H 1S -0.02007 -0.15602 -0.04235 -0.12286 0.02153 56 18 H 1S -0.02010 -0.06528 0.14942 0.00642 0.10038 57 19 H 1S -0.00360 0.11420 0.11379 -0.02935 -0.10498 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19370 0.20681 0.20817 1 1 S 1S -0.00352 -0.00170 0.00156 -0.00137 -0.00062 2 1PX -0.01085 -0.00880 -0.00007 -0.00321 0.00424 3 1PY -0.00402 0.00199 0.00271 -0.00100 -0.00161 4 1PZ -0.00388 -0.00381 0.00128 -0.00079 -0.00019 5 1D 0 -0.00601 -0.00261 0.00169 -0.00329 -0.00206 6 1D+1 0.01023 0.00236 -0.00162 0.00380 -0.00786 7 1D-1 0.00156 0.00238 0.00062 0.00224 -0.00135 8 1D+2 0.00427 0.00324 -0.00087 0.00122 0.00205 9 1D-2 -0.00264 0.00332 0.00234 0.00018 0.00105 10 2 O 1S 0.00220 -0.00057 -0.00037 0.00084 -0.00127 11 1PX -0.00794 0.01165 0.00477 -0.00097 0.00519 12 1PY -0.00205 -0.00323 0.00013 -0.00118 0.00079 13 1PZ 0.00045 0.00102 0.00210 0.00018 -0.00328 14 3 O 1S -0.00031 0.00050 0.00063 -0.00019 -0.00055 15 1PX 0.00340 0.00277 0.00093 0.00054 -0.00292 16 1PY 0.00157 0.00093 0.00004 0.00084 -0.00063 17 1PZ 0.00097 0.00206 0.00100 -0.00061 -0.00186 18 4 C 1S -0.23125 -0.15208 -0.03388 0.45055 0.01954 19 1PX 0.19473 -0.00310 0.32820 -0.11299 0.06976 20 1PY 0.02125 -0.05327 -0.13548 -0.12059 0.00703 21 1PZ -0.12879 0.02453 -0.17642 0.10352 -0.04831 22 5 C 1S 0.17967 0.02208 0.27255 -0.21819 0.04260 23 1PX 0.14256 0.05872 0.15242 -0.29259 -0.01067 24 1PY 0.17567 -0.07355 0.04068 -0.10421 0.14918 25 1PZ -0.14894 -0.03242 -0.11122 0.21633 -0.03406 26 6 C 1S -0.30747 -0.18676 0.04010 -0.12130 -0.06428 27 1PX 0.26317 0.28055 -0.12250 0.20191 -0.06567 28 1PY 0.15358 -0.07105 -0.04141 0.04596 0.10556 29 1PZ -0.17107 -0.10915 0.08075 -0.11625 0.03426 30 7 C 1S -0.26514 0.32850 0.21313 0.05071 -0.07843 31 1PX -0.05580 -0.27094 -0.17426 -0.08587 -0.13819 32 1PY -0.12077 0.20756 0.16279 0.07662 0.00140 33 1PZ 0.07742 0.06155 0.03818 0.01421 0.10749 34 8 C 1S 0.16526 -0.21588 0.23293 0.22535 0.19105 35 1PX -0.08923 -0.10841 0.14486 0.13043 0.01673 36 1PY -0.16877 0.15337 -0.11869 -0.02940 -0.21898 37 1PZ 0.10977 0.04471 -0.05729 -0.07634 0.04995 38 9 C 1S -0.08930 0.24755 0.00720 -0.26463 -0.20988 39 1PX 0.06585 -0.18983 0.28312 0.03688 0.08696 40 1PY -0.11813 0.07830 -0.15715 -0.06197 -0.10800 41 1PZ -0.01273 0.09409 -0.14576 -0.00465 -0.02543 42 10 H 1S 0.15244 -0.01736 -0.02452 0.10340 -0.17022 43 11 H 1S 0.04626 0.09915 -0.31718 -0.32885 -0.06437 44 12 H 1S 0.10682 -0.07507 -0.11418 -0.05003 0.10852 45 13 C 1S 0.21990 0.11679 -0.00820 0.04262 -0.11740 46 1PX 0.32510 0.27297 -0.13125 0.19559 0.12355 47 1PY 0.19490 -0.02761 0.01380 0.07215 -0.32877 48 1PZ -0.18316 -0.18477 0.09202 -0.13518 -0.10556 49 14 C 1S 0.16160 -0.30267 -0.12934 0.01310 -0.13584 50 1PX 0.04079 -0.20957 -0.21609 -0.13866 0.23534 51 1PY -0.17252 0.30853 0.19112 0.05908 0.14354 52 1PZ 0.08101 0.01672 0.09494 0.10316 -0.30554 53 15 H 1S 0.08357 0.07006 -0.11632 -0.18952 0.05287 54 16 H 1S 0.02476 -0.00715 -0.31027 0.19374 0.09503 55 17 H 1S 0.06983 -0.00546 0.01795 0.01853 -0.18504 56 18 H 1S -0.05905 0.16759 -0.11008 0.08912 0.39049 57 19 H 1S -0.17376 0.07009 -0.10636 -0.17614 0.42267 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22319 0.22497 1 1 S 1S -0.00184 -0.00054 -0.00261 -0.00039 0.00116 2 1PX 0.00172 0.00018 -0.00496 -0.00232 -0.00453 3 1PY -0.00151 0.00046 -0.00459 -0.00034 0.00472 4 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00147 5 1D 0 0.00107 0.00296 0.00116 0.00331 0.00222 6 1D+1 -0.00426 -0.00227 0.00544 0.00178 0.00333 7 1D-1 -0.00073 0.00052 0.00159 0.00138 -0.00156 8 1D+2 0.00744 0.00177 0.00587 0.00171 0.00014 9 1D-2 0.00051 0.00314 0.00948 0.00642 -0.00379 10 2 O 1S -0.00284 -0.00206 0.00012 -0.00017 -0.00045 11 1PX -0.00073 0.00177 0.00199 0.00439 0.00380 12 1PY 0.00225 0.00027 -0.00225 -0.00105 -0.00072 13 1PZ -0.00568 -0.00242 -0.00309 -0.00014 0.00283 14 3 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 15 1PX -0.00205 -0.00034 0.00319 0.00187 0.00165 16 1PY -0.00001 0.00021 0.00093 0.00008 0.00030 17 1PZ 0.00014 0.00030 0.00091 0.00085 0.00395 18 4 C 1S -0.04396 0.08809 0.15116 -0.23701 -0.05272 19 1PX -0.00942 0.02617 0.15500 -0.18146 0.23485 20 1PY -0.06430 -0.00181 -0.10133 0.21895 -0.20399 21 1PZ 0.02527 -0.01803 -0.07556 0.05978 -0.09848 22 5 C 1S 0.07173 -0.21045 0.09606 -0.12074 0.05003 23 1PX -0.03635 0.06331 -0.02095 0.13906 0.09476 24 1PY -0.00752 0.15775 -0.09712 -0.04128 0.19617 25 1PZ 0.02233 -0.08072 0.04305 -0.07732 -0.11301 26 6 C 1S 0.01193 0.12229 -0.05329 0.05867 -0.03700 27 1PX -0.02034 -0.01573 0.01032 0.04517 -0.03668 28 1PY 0.11416 -0.04312 -0.08763 -0.21349 0.01959 29 1PZ -0.00016 0.01893 -0.00887 0.01090 0.01372 30 7 C 1S -0.11453 0.08752 -0.03340 0.15169 0.06256 31 1PX 0.02438 -0.02287 -0.04312 -0.11075 0.06899 32 1PY 0.02172 0.20974 -0.09849 0.03903 -0.01984 33 1PZ -0.03490 -0.06944 0.08323 0.05718 -0.04279 34 8 C 1S 0.12914 -0.21357 -0.06220 0.29187 -0.03334 35 1PX -0.01938 0.05468 -0.12046 0.20755 0.06671 36 1PY 0.22804 -0.37506 0.03941 0.00141 0.22499 37 1PZ -0.04762 0.07690 0.06566 -0.13877 -0.10910 38 9 C 1S 0.14964 -0.16089 0.02919 -0.25578 -0.09359 39 1PX 0.03058 -0.00422 -0.09696 0.03479 -0.36174 40 1PY -0.03481 0.02020 0.12848 -0.25004 -0.06232 41 1PZ -0.01318 -0.00375 0.02917 0.04815 0.25712 42 10 H 1S 0.03913 0.10687 0.38011 0.18518 -0.30062 43 11 H 1S 0.00443 -0.08830 -0.26986 0.39071 -0.23456 44 12 H 1S -0.07942 0.32911 -0.17781 0.09401 0.18255 45 13 C 1S -0.13405 -0.10117 -0.03370 -0.03444 0.22575 46 1PX 0.08112 -0.06151 -0.03061 -0.06834 -0.08659 47 1PY -0.11154 0.06496 0.39438 0.21543 -0.11318 48 1PZ -0.08038 0.01888 0.01466 0.03267 0.11232 49 14 C 1S -0.32004 -0.27220 -0.17453 -0.16224 -0.02776 50 1PX 0.09118 -0.10676 0.24399 -0.00829 0.00084 51 1PY -0.39169 -0.12549 -0.00544 0.08564 -0.04323 52 1PZ 0.13536 0.15544 -0.23611 -0.04562 0.02114 53 15 H 1S -0.30739 0.45544 0.04404 -0.27131 -0.19296 54 16 H 1S -0.13373 0.11465 0.05519 0.20227 0.44781 55 17 H 1S 0.58375 0.35048 -0.01260 0.03711 0.06205 56 18 H 1S 0.21851 -0.01513 -0.29578 -0.16502 -0.16786 57 19 H 1S 0.16231 0.01993 0.43432 0.13925 0.02278 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28459 0.29402 0.30006 1 1 S 1S -0.00098 0.00069 -0.11266 -0.00197 -0.07728 2 1PX -0.00001 -0.01394 0.00623 -0.04044 -0.02240 3 1PY -0.00075 0.00729 -0.00365 0.00546 -0.02697 4 1PZ -0.00008 -0.00516 0.00995 -0.01399 0.06724 5 1D 0 0.00040 0.00254 0.47524 0.72220 -0.23503 6 1D+1 0.00201 0.01268 -0.42610 0.50136 0.65162 7 1D-1 0.00155 -0.00171 -0.40614 -0.21803 -0.10895 8 1D+2 0.00052 0.00421 0.55135 -0.40275 0.51241 9 1D-2 0.00149 -0.00482 0.00962 -0.05319 -0.42942 10 2 O 1S 0.00081 -0.00128 0.06209 0.00323 0.05331 11 1PX -0.00051 0.00771 -0.08304 0.04255 0.00638 12 1PY -0.00024 -0.00325 -0.17071 -0.01520 -0.15378 13 1PZ -0.00020 0.00425 0.11898 0.03331 0.01169 14 3 O 1S -0.00032 0.00243 0.06195 0.00272 0.04894 15 1PX -0.00052 0.00564 -0.10584 0.07093 -0.04422 16 1PY 0.00031 0.00094 0.06575 -0.01461 0.11426 17 1PZ -0.00066 0.00869 0.19191 0.05078 0.06027 18 4 C 1S 0.04157 0.09339 0.00026 -0.00010 -0.00050 19 1PX -0.07993 -0.14223 -0.00021 0.00031 0.00029 20 1PY -0.23704 0.05183 -0.00012 -0.00019 0.00050 21 1PZ 0.11531 0.07870 0.00009 -0.00025 -0.00010 22 5 C 1S -0.35449 -0.12964 -0.00018 0.00137 -0.00020 23 1PX -0.01045 -0.08131 -0.00016 0.00038 0.00115 24 1PY 0.35772 -0.09003 0.00009 0.00134 -0.00084 25 1PZ -0.08366 0.07784 0.00071 0.00178 -0.00136 26 6 C 1S -0.08247 -0.00731 -0.00134 0.00081 0.00464 27 1PX 0.00144 0.19979 0.00016 -0.00922 -0.00387 28 1PY -0.13869 0.05871 0.00030 0.00093 -0.00264 29 1PZ 0.03089 -0.15315 -0.00415 -0.00997 0.00264 30 7 C 1S 0.03133 -0.09642 0.00032 -0.00037 0.00279 31 1PX -0.04565 -0.10049 0.00181 -0.00140 0.00146 32 1PY -0.13447 0.08066 0.00183 -0.00043 0.00211 33 1PZ 0.07604 0.05049 0.00299 -0.00070 0.00022 34 8 C 1S 0.05890 0.08132 -0.00019 0.00030 -0.00093 35 1PX -0.07717 -0.05580 -0.00045 -0.00032 0.00102 36 1PY 0.18408 -0.10207 -0.00023 -0.00008 -0.00029 37 1PZ -0.00230 0.06683 -0.00037 0.00041 -0.00106 38 9 C 1S 0.29385 0.02702 0.00010 0.00009 -0.00035 39 1PX 0.10218 0.17370 -0.00004 -0.00007 -0.00011 40 1PY -0.03670 0.01323 0.00009 -0.00003 -0.00006 41 1PZ -0.05844 -0.11878 -0.00011 -0.00014 0.00051 42 10 H 1S 0.09220 -0.44222 0.00070 0.00304 0.00267 43 11 H 1S -0.10493 0.05569 -0.00007 -0.00014 0.00029 44 12 H 1S 0.54491 0.00358 0.00009 -0.00057 -0.00023 45 13 C 1S -0.03407 0.49649 0.00251 -0.01531 -0.02164 46 1PX 0.01153 -0.06923 0.00425 0.02666 0.01338 47 1PY 0.09833 -0.07388 0.00279 -0.00331 -0.00390 48 1PZ -0.02210 0.15952 -0.00077 0.02031 0.03083 49 14 C 1S 0.04868 -0.16101 0.00775 -0.00195 0.00291 50 1PX 0.04146 0.07921 -0.01338 0.00480 -0.00951 51 1PY 0.06221 -0.05345 -0.00260 0.00313 0.00071 52 1PZ -0.06622 -0.05633 -0.01229 0.00351 -0.00694 53 15 H 1S -0.15920 0.04135 0.00035 0.00000 0.00032 54 16 H 1S -0.29201 -0.18611 -0.00008 -0.00006 0.00037 55 17 H 1S -0.10252 0.10525 -0.00095 -0.00006 -0.00051 56 18 H 1S -0.02275 -0.38523 -0.00162 0.00433 0.00679 57 19 H 1S 0.03141 0.20941 -0.00228 -0.00070 0.00206 56 57 V V Eigenvalues -- 0.30522 0.33599 1 1 S 1S -0.02456 0.01349 2 1PX -0.00695 0.00005 3 1PY 0.00354 -0.20606 4 1PZ 0.01747 -0.06903 5 1D 0 0.12214 0.35690 6 1D+1 0.32314 -0.12095 7 1D-1 0.34369 0.72226 8 1D+2 0.34757 0.14946 9 1D-2 0.77300 -0.38912 10 2 O 1S 0.01358 0.08222 11 1PX -0.13165 -0.01008 12 1PY -0.02254 -0.19442 13 1PZ -0.05268 -0.04866 14 3 O 1S 0.01749 -0.10319 15 1PX 0.11241 0.00855 16 1PY 0.01226 -0.22139 17 1PZ 0.09102 -0.08837 18 4 C 1S -0.00029 -0.00014 19 1PX 0.00025 0.00016 20 1PY 0.00018 0.00002 21 1PZ -0.00003 -0.00015 22 5 C 1S -0.00013 0.00050 23 1PX 0.00075 0.00029 24 1PY -0.00034 0.00014 25 1PZ -0.00039 0.00043 26 6 C 1S 0.00220 0.00024 27 1PX -0.00089 -0.00078 28 1PY 0.00006 0.00125 29 1PZ 0.00104 -0.00049 30 7 C 1S -0.00064 0.00109 31 1PX 0.00328 0.00084 32 1PY 0.00131 0.00188 33 1PZ 0.00161 0.00237 34 8 C 1S -0.00058 0.00003 35 1PX -0.00008 -0.00006 36 1PY 0.00001 -0.00010 37 1PZ -0.00016 -0.00013 38 9 C 1S 0.00011 -0.00004 39 1PX -0.00028 -0.00005 40 1PY 0.00011 -0.00004 41 1PZ -0.00003 -0.00003 42 10 H 1S -0.00524 -0.00064 43 11 H 1S 0.00010 0.00000 44 12 H 1S -0.00014 -0.00050 45 13 C 1S -0.00463 0.00126 46 1PX 0.00422 -0.00029 47 1PY -0.01422 0.00005 48 1PZ 0.00883 -0.00032 49 14 C 1S 0.01056 0.00607 50 1PX -0.01762 -0.01730 51 1PY -0.00970 -0.00629 52 1PZ -0.01286 -0.01248 53 15 H 1S 0.00044 0.00010 54 16 H 1S 0.00005 0.00002 55 17 H 1S -0.00105 0.00148 56 18 H 1S 0.00295 -0.00096 57 19 H 1S -0.00167 0.00664 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.87478 2 1PX -0.17421 0.83039 3 1PY -0.04281 0.00241 0.77143 4 1PZ 0.20075 -0.05603 -0.03130 0.85480 5 1D 0 0.06426 -0.04174 -0.03851 -0.00503 0.07088 6 1D+1 -0.01021 -0.04241 0.00053 0.03344 -0.00069 7 1D-1 -0.08722 0.04791 -0.06833 -0.07513 -0.01266 8 1D+2 0.14930 -0.06200 -0.04491 0.11829 0.09567 9 1D-2 -0.01055 0.01129 0.04446 0.00005 -0.00812 10 2 O 1S 0.05177 0.09434 0.32837 -0.05477 -0.05774 11 1PX 0.00125 0.51490 -0.23719 0.08903 0.06239 12 1PY -0.19468 -0.33469 -0.58795 0.23628 0.17559 13 1PZ -0.05896 0.07662 0.12035 0.47506 -0.04826 14 3 O 1S 0.06760 0.07437 -0.26680 -0.23402 -0.01487 15 1PX 0.03186 0.55294 0.14449 0.17577 0.01629 16 1PY 0.19265 0.23752 -0.13989 -0.64950 0.12947 17 1PZ 0.06864 0.21443 -0.52483 0.03034 -0.23910 18 4 C 1S 0.00047 -0.00029 -0.00002 -0.00053 -0.00034 19 1PX -0.02374 0.02633 0.00123 0.00302 0.00109 20 1PY -0.01007 0.01093 0.00071 0.00063 0.00029 21 1PZ -0.03486 0.03995 0.00256 0.00187 0.00065 22 5 C 1S 0.00148 0.00450 -0.00120 0.00604 0.00195 23 1PX 0.00296 0.01491 -0.00638 0.01592 0.00340 24 1PY 0.00471 0.01163 -0.00576 0.01639 0.00370 25 1PZ 0.00833 0.03038 -0.01351 0.03701 0.00856 26 6 C 1S -0.00047 0.02079 0.00125 0.00103 -0.00275 27 1PX 0.04783 -0.09398 -0.00273 -0.00796 -0.00061 28 1PY 0.01525 -0.01722 0.00494 -0.00017 -0.00060 29 1PZ 0.08590 -0.12178 0.00030 -0.01195 -0.00627 30 7 C 1S -0.00136 -0.00251 0.00261 -0.00089 -0.00074 31 1PX 0.00750 0.04259 -0.05103 0.06290 0.01552 32 1PY 0.00315 0.01069 -0.02406 0.03542 0.00866 33 1PZ 0.01103 0.06008 -0.06664 0.09291 0.02119 34 8 C 1S 0.00352 0.00064 0.00110 -0.00135 0.00000 35 1PX 0.00848 -0.01315 -0.00205 0.00121 0.00088 36 1PY 0.00504 -0.00558 -0.00045 -0.00043 0.00040 37 1PZ 0.02339 -0.01701 -0.00095 -0.00091 0.00154 38 9 C 1S -0.00030 -0.00014 -0.00007 0.00029 -0.00001 39 1PX -0.00372 -0.02043 0.01651 -0.02694 -0.00585 40 1PY -0.00202 -0.00853 0.00648 -0.00985 -0.00228 41 1PZ -0.00670 -0.03128 0.02490 -0.03997 -0.00886 42 10 H 1S 0.00025 0.00517 -0.01605 0.01196 -0.00095 43 11 H 1S 0.00024 0.00076 -0.00052 0.00165 0.00043 44 12 H 1S -0.00078 0.00230 0.00003 0.00005 0.00012 45 13 C 1S 0.00719 0.08621 -0.02479 0.08996 0.01896 46 1PX -0.04955 -0.13801 0.05855 -0.18385 -0.04271 47 1PY -0.00150 0.01879 0.02597 0.02041 0.00924 48 1PZ -0.09192 -0.22357 0.08457 -0.21973 -0.04026 49 14 C 1S 0.01169 -0.01065 0.02513 -0.02262 -0.00349 50 1PX -0.07355 0.06068 -0.02416 0.02361 -0.00220 51 1PY -0.04439 0.04107 -0.00832 0.00311 -0.00270 52 1PZ -0.07140 0.06097 -0.00674 -0.01212 -0.00446 53 15 H 1S -0.00044 0.00037 0.00068 -0.00110 -0.00022 54 16 H 1S 0.00096 0.00041 0.00010 -0.00030 -0.00001 55 17 H 1S 0.00404 0.00707 0.01108 0.00285 -0.00212 56 18 H 1S -0.00990 0.02304 0.01307 0.04236 0.01324 57 19 H 1S 0.00875 -0.01089 0.02903 -0.02566 -0.00407 6 7 8 9 10 6 1D+1 0.01593 7 1D-1 0.00267 0.12717 8 1D+2 -0.00714 -0.08186 0.18495 9 1D-2 0.02259 -0.00369 -0.01162 0.07815 10 2 O 1S 0.00184 0.01007 -0.10843 0.02689 1.88458 11 1PX 0.01605 -0.03642 0.17079 0.23763 0.02680 12 1PY -0.01284 0.01703 0.26599 -0.14690 0.23190 13 1PZ 0.02536 0.33392 -0.14812 0.01251 -0.02737 14 3 O 1S -0.01264 0.09039 -0.08110 -0.01676 0.04429 15 1PX -0.13602 -0.11428 0.15182 -0.24021 -0.06041 16 1PY -0.04422 0.25632 -0.01909 -0.07567 -0.02123 17 1PZ -0.01975 0.10024 -0.32538 -0.06033 0.09449 18 4 C 1S 0.00014 -0.00012 0.00034 -0.00021 -0.00009 19 1PX 0.00549 0.00172 -0.01154 -0.00291 -0.00228 20 1PY 0.00249 0.00070 -0.00471 -0.00138 -0.00112 21 1PZ 0.00896 0.00229 -0.01647 -0.00479 -0.00403 22 5 C 1S 0.00018 0.00061 -0.00016 0.00069 0.00124 23 1PX 0.00256 -0.00099 0.00159 0.00127 0.00298 24 1PY 0.00042 -0.00017 0.00055 0.00123 0.00372 25 1PZ 0.00330 -0.00087 0.00202 0.00285 0.00729 26 6 C 1S 0.00497 0.00069 0.00259 -0.00138 -0.00271 27 1PX -0.02549 -0.00374 0.01614 0.00702 0.00564 28 1PY -0.00517 -0.00015 0.00608 0.00250 -0.00047 29 1PZ -0.02726 -0.00546 0.03616 0.00876 0.00525 30 7 C 1S -0.00068 0.00028 -0.00043 -0.00342 -0.00005 31 1PX 0.00400 0.00342 0.01245 0.01467 0.03324 32 1PY 0.00185 0.00333 0.00533 0.00363 0.02165 33 1PZ 0.00584 0.00513 0.01714 0.01749 0.04974 34 8 C 1S -0.00003 -0.00053 0.00167 0.00087 0.00023 35 1PX -0.00195 0.00012 0.00544 0.00139 0.00290 36 1PY -0.00085 -0.00015 0.00315 0.00091 0.00136 37 1PZ -0.00314 -0.00103 0.01303 0.00491 0.00616 38 9 C 1S 0.00013 0.00017 -0.00007 -0.00021 0.00024 39 1PX -0.00193 -0.00110 -0.00384 -0.00447 -0.01155 40 1PY -0.00080 -0.00027 -0.00196 -0.00218 -0.00434 41 1PZ -0.00272 -0.00140 -0.00632 -0.00726 -0.01726 42 10 H 1S 0.00015 -0.00662 -0.00793 -0.00133 0.00535 43 11 H 1S -0.00018 0.00010 -0.00016 0.00015 0.00042 44 12 H 1S 0.00026 0.00013 -0.00053 -0.00017 -0.00042 45 13 C 1S 0.02114 -0.00265 0.00146 -0.00124 0.00553 46 1PX -0.03081 0.00744 -0.01089 -0.00360 -0.02032 47 1PY 0.00584 0.01323 0.00191 0.00195 -0.00703 48 1PZ -0.05026 0.01580 -0.03633 -0.00390 -0.02767 49 14 C 1S -0.00166 -0.00498 0.00039 -0.00200 -0.01139 50 1PX 0.01008 0.00399 -0.03884 -0.00599 -0.02864 51 1PY 0.00697 -0.00033 -0.02657 -0.00381 -0.02296 52 1PZ 0.01092 -0.00744 -0.03674 -0.00662 -0.03816 53 15 H 1S -0.00002 -0.00018 -0.00023 -0.00003 -0.00056 54 16 H 1S -0.00004 -0.00017 0.00045 0.00026 0.00004 55 17 H 1S 0.00049 0.00259 -0.00553 0.00052 0.00261 56 18 H 1S 0.00723 0.00990 -0.01099 -0.00104 -0.00150 57 19 H 1S -0.00027 -0.00514 -0.00270 -0.00490 -0.00464 11 12 13 14 15 11 1PX 1.62491 12 1PY -0.03955 1.42176 13 1PZ -0.05814 -0.02541 1.71419 14 3 O 1S -0.05041 -0.02949 0.09247 1.87481 15 1PX -0.21593 0.14274 -0.08233 0.03756 1.64450 16 1PY -0.05475 0.16833 0.22622 -0.20958 0.00402 17 1PZ -0.13748 -0.10622 -0.01910 -0.15352 -0.01987 18 4 C 1S -0.00040 0.00045 0.00024 -0.00005 0.00048 19 1PX -0.03476 -0.01107 -0.01701 0.00248 -0.02005 20 1PY -0.01512 -0.00444 -0.00712 0.00103 -0.00822 21 1PZ -0.05323 -0.01550 -0.02501 0.00354 -0.02960 22 5 C 1S 0.00193 -0.00024 -0.00032 0.00017 -0.00248 23 1PX 0.00077 0.00257 -0.00248 0.00031 -0.00794 24 1PY 0.00514 0.00037 -0.00072 0.00072 -0.00397 25 1PZ 0.00550 0.00301 -0.00449 0.00109 -0.01406 26 6 C 1S -0.01789 0.00630 -0.00547 -0.00056 -0.01434 27 1PX 0.08628 0.01754 0.03937 -0.00425 0.06222 28 1PY 0.02252 0.00694 0.00960 -0.00028 0.01313 29 1PZ 0.12219 0.03877 0.06148 -0.00749 0.08093 30 7 C 1S -0.00985 0.00624 -0.00128 0.00077 0.00052 31 1PX 0.02890 0.01075 0.01315 -0.00299 -0.02321 32 1PY 0.01555 0.01016 0.00851 -0.00003 -0.00747 33 1PZ 0.04233 0.01883 0.01833 -0.00231 -0.03318 34 8 C 1S 0.00715 0.00166 0.00278 -0.00048 0.00036 35 1PX 0.01862 0.00555 0.00885 -0.00068 0.00837 36 1PY 0.01060 0.00356 0.00519 -0.00053 0.00386 37 1PZ 0.04918 0.01349 0.02141 -0.00253 0.01353 38 9 C 1S -0.00082 0.00016 -0.00014 0.00006 -0.00019 39 1PX -0.01105 -0.00423 -0.00275 0.00030 0.01116 40 1PY -0.00570 -0.00193 -0.00167 0.00037 0.00464 41 1PZ -0.01867 -0.00681 -0.00513 0.00072 0.01666 42 10 H 1S -0.00529 -0.01566 0.00176 -0.00052 -0.00119 43 11 H 1S 0.00070 -0.00024 -0.00014 0.00012 -0.00017 44 12 H 1S -0.00199 -0.00047 -0.00117 0.00030 -0.00007 45 13 C 1S -0.02733 0.00671 -0.03295 0.00455 -0.04213 46 1PX 0.02068 -0.02512 0.03611 -0.00623 0.06754 47 1PY -0.00233 0.00714 -0.01368 0.00836 -0.01192 48 1PZ 0.02780 -0.05281 0.02108 0.00178 0.09569 49 14 C 1S 0.03891 0.02448 0.00832 0.00034 0.00482 50 1PX -0.17741 -0.10675 -0.09363 0.00594 -0.03750 51 1PY -0.11820 -0.04938 -0.06163 0.00286 -0.02489 52 1PZ -0.16989 -0.09127 -0.08992 0.00386 -0.03678 53 15 H 1S -0.00039 -0.00031 -0.00065 0.00001 -0.00014 54 16 H 1S 0.00169 0.00041 0.00058 -0.00015 0.00011 55 17 H 1S 0.00583 0.00635 0.00620 0.00157 -0.00316 56 18 H 1S -0.02364 -0.00633 -0.02035 0.01078 -0.01888 57 19 H 1S -0.00144 0.02005 0.01920 0.00090 0.00678 16 17 18 19 20 16 1PY 1.47308 17 1PZ -0.12105 1.62951 18 4 C 1S -0.00053 0.00026 1.10847 19 1PX 0.01250 0.00169 0.04916 0.99535 20 1PY 0.00504 0.00097 -0.04586 -0.04715 1.00998 21 1PZ 0.01722 0.00349 -0.01861 -0.02842 0.00840 22 5 C 1S 0.00156 -0.00272 0.31386 -0.40921 -0.07357 23 1PX 0.00421 -0.00902 0.40070 -0.13910 -0.01098 24 1PY 0.00400 -0.00708 0.09948 -0.01399 0.13534 25 1PZ 0.00945 -0.01841 -0.28725 0.67175 0.21055 26 6 C 1S -0.00250 -0.00247 -0.00160 0.01290 -0.00771 27 1PX -0.02510 0.00635 0.00000 0.02422 0.01151 28 1PY -0.00746 0.00254 0.00237 -0.01515 0.01181 29 1PZ -0.04753 0.00667 0.00177 0.02271 0.00579 30 7 C 1S 0.00110 0.00203 -0.02497 0.00149 -0.01895 31 1PX 0.01920 -0.03882 -0.01410 -0.04069 -0.03360 32 1PY 0.01400 -0.01769 0.01090 -0.02188 -0.00777 33 1PZ 0.03088 -0.05307 0.00734 -0.05331 -0.00936 34 8 C 1S -0.00241 -0.00035 0.00211 0.00683 -0.00467 35 1PX -0.00189 -0.00312 0.00081 0.01129 -0.01376 36 1PY -0.00184 -0.00147 0.01085 0.01179 0.01922 37 1PZ -0.00935 -0.00663 -0.00362 0.00820 0.01030 38 9 C 1S 0.00041 -0.00004 0.26728 0.07810 0.43894 39 1PX -0.00892 0.01606 -0.09430 0.14229 -0.09070 40 1PY -0.00277 0.00656 -0.43262 -0.09063 -0.52980 41 1PZ -0.01238 0.02443 0.18225 0.17181 0.30737 42 10 H 1S 0.00497 -0.00638 0.00476 -0.00734 0.00024 43 11 H 1S 0.00063 -0.00057 0.57064 0.51599 -0.58347 44 12 H 1S 0.00016 0.00064 -0.01514 0.00912 -0.00467 45 13 C 1S 0.02123 -0.03164 0.02298 -0.01428 0.00158 46 1PX -0.02699 0.06535 0.02729 -0.08980 -0.03188 47 1PY 0.00971 0.00866 0.00059 -0.00816 -0.00128 48 1PZ -0.00586 0.09639 -0.01017 -0.07838 -0.03582 49 14 C 1S -0.01181 0.00887 0.00401 0.00257 0.00221 50 1PX 0.03248 0.00537 0.00462 -0.01866 -0.00592 51 1PY 0.01530 0.00591 -0.00664 -0.01116 -0.00884 52 1PZ 0.01791 0.01607 -0.00044 -0.01546 -0.00682 53 15 H 1S -0.00018 0.00045 0.04822 0.01002 0.06792 54 16 H 1S -0.00068 -0.00016 -0.01806 -0.00110 -0.01916 55 17 H 1S 0.00017 0.00097 -0.00146 -0.00131 -0.00038 56 18 H 1S 0.02371 0.00457 -0.00618 0.00083 -0.00318 57 19 H 1S -0.01132 0.01287 -0.00223 0.00556 -0.00039 21 22 23 24 25 21 1PZ 0.94451 22 5 C 1S 0.29116 1.11259 23 1PX 0.66944 -0.01903 1.01257 24 1PY 0.21132 -0.05912 0.02674 1.06604 25 1PZ 0.39121 0.02939 0.02692 -0.02146 1.05181 26 6 C 1S -0.01149 0.27386 -0.30191 0.36539 0.10984 27 1PX 0.02007 0.29692 -0.14699 0.38073 0.21288 28 1PY 0.01719 -0.34236 0.38073 -0.30285 -0.07776 29 1PZ 0.03948 -0.11711 0.23156 -0.09365 0.22307 30 7 C 1S -0.00552 -0.01122 0.01235 -0.02571 -0.00302 31 1PX -0.04599 -0.00026 0.00937 0.01438 0.00385 32 1PY -0.01322 0.01466 -0.01680 0.03036 0.01248 33 1PZ -0.09694 -0.00786 0.01710 -0.01983 0.01434 34 8 C 1S -0.00004 -0.02102 -0.00112 -0.01416 0.00537 35 1PX 0.01160 0.00362 -0.09568 -0.02487 -0.12038 36 1PY -0.00495 0.01214 -0.03002 -0.01046 -0.05932 37 1PZ 0.02530 -0.00651 -0.11482 -0.05761 -0.19209 38 9 C 1S -0.17105 0.00153 -0.00534 -0.01156 0.00674 39 1PX 0.17228 0.00815 0.00264 -0.00898 -0.01597 40 1PY 0.30410 0.00301 0.01682 0.01549 -0.02036 41 1PZ 0.16822 -0.00491 -0.02545 -0.00280 -0.00857 42 10 H 1S 0.00048 -0.01861 0.01214 -0.01789 -0.00424 43 11 H 1S -0.17869 -0.02028 -0.01547 -0.00809 0.01021 44 12 H 1S -0.00853 0.56855 -0.15583 -0.72468 0.29256 45 13 C 1S 0.03879 -0.02065 0.01700 0.00058 -0.00793 46 1PX -0.06597 -0.02481 0.00706 -0.03171 -0.02748 47 1PY -0.00480 0.02122 -0.00283 0.00106 -0.00146 48 1PZ -0.14627 0.00480 -0.02837 0.00699 -0.02897 49 14 C 1S 0.00682 0.02064 -0.02216 0.02576 0.00318 50 1PX -0.02890 0.02386 -0.00260 0.03995 0.04036 51 1PY -0.01992 -0.02133 0.03418 -0.01728 0.01376 52 1PZ -0.02510 0.00389 0.01847 0.01481 0.03564 53 15 H 1S -0.02656 0.00797 -0.00032 0.00250 -0.00104 54 16 H 1S 0.00554 0.03942 0.04440 0.01101 -0.03067 55 17 H 1S -0.00525 -0.00802 0.00829 -0.01248 -0.00224 56 18 H 1S -0.01711 0.04963 -0.05377 0.04208 0.00459 57 19 H 1S 0.00942 0.00346 -0.00321 0.00466 0.00017 26 27 28 29 30 26 6 C 1S 1.09041 27 1PX 0.01933 0.90026 28 1PY 0.00627 -0.01199 0.93295 29 1PZ 0.01002 -0.04201 -0.00698 0.88484 30 7 C 1S 0.28238 0.09996 0.44065 -0.15310 1.08720 31 1PX -0.07496 0.14948 -0.08008 0.17167 0.01349 32 1PY -0.43075 -0.09649 -0.51100 0.28218 -0.00781 33 1PZ 0.19352 0.18710 0.32964 0.20781 0.01074 34 8 C 1S -0.00903 -0.00522 -0.00984 -0.00032 0.27506 35 1PX 0.01624 0.00163 0.01963 -0.00791 -0.38431 36 1PY 0.01088 -0.01027 0.01416 0.00121 -0.07083 37 1PZ -0.01253 -0.01138 -0.01975 -0.01237 0.29022 38 9 C 1S -0.02481 -0.01501 0.00191 0.01032 -0.00216 39 1PX 0.00838 -0.03232 -0.01490 -0.06261 0.01594 40 1PY 0.00871 -0.00220 -0.03094 -0.02705 -0.00785 41 1PZ -0.01632 -0.06239 -0.02391 -0.08130 -0.00955 42 10 H 1S -0.00419 0.01310 -0.01384 0.01174 0.05008 43 11 H 1S 0.05088 0.04606 -0.05288 -0.01946 0.00595 44 12 H 1S -0.01473 -0.01850 0.00693 0.01220 0.04017 45 13 C 1S 0.31188 -0.44223 -0.10564 0.19355 -0.01392 46 1PX 0.44484 -0.23652 -0.07384 0.63022 -0.01555 47 1PY 0.11069 -0.11804 0.09409 0.10212 -0.02423 48 1PZ -0.22934 0.55325 0.14872 0.40476 0.00944 49 14 C 1S -0.01057 -0.00787 -0.01493 -0.00962 0.31628 50 1PX -0.00707 0.03247 -0.00926 0.05052 0.33831 51 1PY 0.01738 0.03773 0.02066 0.02064 -0.37912 52 1PZ -0.01636 0.02201 -0.00600 0.04081 -0.05195 53 15 H 1S 0.04045 0.01136 0.05575 -0.01657 -0.01714 54 16 H 1S 0.00656 0.00518 -0.00138 -0.00468 0.05029 55 17 H 1S 0.05132 0.01677 0.06762 -0.01337 -0.01228 56 18 H 1S -0.00541 0.02432 0.01988 0.02989 -0.01461 57 19 H 1S -0.01534 -0.01563 -0.02229 -0.01340 -0.01337 31 32 33 34 35 31 1PX 1.00766 32 1PY 0.02287 0.98691 33 1PZ 0.05131 0.03016 1.06007 34 8 C 1S 0.37035 0.05020 -0.27986 1.10927 35 1PX -0.32493 -0.03542 0.46803 0.00790 0.96208 36 1PY -0.05197 0.09250 0.10572 0.06390 0.00947 37 1PZ 0.44935 0.09271 -0.00922 -0.02556 -0.00528 38 9 C 1S -0.00255 -0.00008 0.00479 0.31407 0.30603 39 1PX 0.00255 0.00435 -0.03533 -0.32151 0.05940 40 1PY -0.01744 0.00133 0.00140 0.37802 0.44138 41 1PZ -0.02463 -0.01949 -0.01975 0.10815 0.42590 42 10 H 1S -0.01479 -0.06259 0.02698 -0.00568 0.00858 43 11 H 1S 0.00519 -0.00195 -0.00378 0.03963 0.03311 44 12 H 1S -0.01046 -0.05310 0.02596 0.00867 -0.00155 45 13 C 1S 0.00564 0.01653 -0.01035 0.01956 -0.02975 46 1PX -0.00669 0.02211 -0.03582 0.03128 -0.01957 47 1PY -0.00785 0.02547 -0.01290 0.00939 -0.00991 48 1PZ -0.02086 -0.02837 -0.03285 -0.00663 0.03785 49 14 C 1S -0.33567 0.36214 0.04642 -0.01867 0.00594 50 1PX 0.04220 0.49192 0.40423 -0.01914 0.02651 51 1PY 0.49960 -0.21669 0.13076 -0.00311 -0.00081 52 1PZ 0.30970 0.07388 0.47653 0.01695 0.00758 53 15 H 1S -0.02540 0.00450 0.01569 0.56957 0.12663 54 16 H 1S 0.05789 0.00696 -0.04462 -0.01826 -0.00484 55 17 H 1S 0.01621 -0.01123 -0.01381 -0.01834 0.01910 56 18 H 1S -0.00935 0.01064 -0.02898 0.00427 -0.00293 57 19 H 1S 0.01008 -0.02538 -0.00172 0.05165 -0.06275 36 37 38 39 40 36 1PY 1.04599 37 1PZ -0.03123 0.96197 38 9 C 1S -0.38876 -0.09085 1.10591 39 1PX 0.44358 0.42359 0.05887 1.06236 40 1PY -0.26574 0.03280 0.00307 0.01544 0.98569 41 1PZ 0.03505 0.59947 -0.03855 -0.01087 0.00633 42 10 H 1S 0.00327 -0.00521 -0.00127 0.00122 -0.00167 43 11 H 1S -0.04245 -0.00966 -0.02011 0.00526 0.02365 44 12 H 1S -0.00291 0.00281 0.04769 -0.01569 -0.06611 45 13 C 1S -0.00887 0.01222 0.00412 -0.00126 0.00081 46 1PX 0.00027 0.06102 0.00660 0.00648 0.00075 47 1PY -0.00094 0.00924 0.00289 0.00069 -0.00004 48 1PZ 0.01456 0.04038 -0.00436 0.01490 0.00557 49 14 C 1S -0.01408 -0.00809 0.02348 -0.01517 0.02793 50 1PX 0.01319 0.01491 0.02141 -0.08536 -0.00473 51 1PY 0.00060 0.02759 -0.01729 -0.02700 -0.03835 52 1PZ 0.00396 0.02979 -0.00603 -0.07206 -0.03704 53 15 H 1S 0.73264 -0.29282 -0.01807 0.01340 -0.01272 54 16 H 1S 0.01441 -0.00290 0.57179 0.64684 0.09612 55 17 H 1S 0.00648 -0.00769 0.00411 -0.00372 0.00252 56 18 H 1S -0.00083 0.00793 -0.00196 0.00737 0.00483 57 19 H 1S -0.00562 0.02936 -0.00788 0.00966 -0.00845 41 42 43 44 45 41 1PZ 1.05508 42 10 H 1S 0.00007 0.82641 43 11 H 1S -0.01076 -0.00416 0.85745 44 12 H 1S 0.02792 0.01874 -0.01463 0.83822 45 13 C 1S 0.00106 0.54998 -0.00756 -0.01037 1.12810 46 1PX 0.01271 -0.15252 -0.01169 -0.01187 -0.06620 47 1PY 0.00399 -0.76328 -0.00004 -0.00639 -0.01405 48 1PZ 0.01699 0.22531 0.00518 -0.00029 0.00525 49 14 C 1S 0.01809 0.00981 0.00551 -0.00669 -0.02318 50 1PX -0.09841 -0.01175 0.00639 -0.00791 0.03345 51 1PY -0.07269 -0.00682 -0.00395 0.00630 0.02340 52 1PZ -0.11635 -0.00248 0.00063 -0.00305 0.01483 53 15 H 1S -0.00626 0.00896 -0.01421 0.01118 -0.00788 54 16 H 1S -0.45506 -0.00011 -0.01123 -0.01189 0.00515 55 17 H 1S 0.00327 0.00391 -0.00076 0.00937 0.00817 56 18 H 1S 0.00835 0.01237 0.01036 0.00397 0.55226 57 19 H 1S -0.00327 0.00081 0.00040 -0.00252 0.00270 46 47 48 49 50 46 1PX 1.09153 47 1PY -0.02403 1.17043 48 1PZ 0.04983 0.00383 1.13953 49 14 C 1S 0.01405 -0.01744 0.01249 1.13724 50 1PX -0.11946 0.00635 -0.15285 -0.02254 0.94314 51 1PY -0.06547 -0.00393 -0.10851 0.05715 -0.01813 52 1PZ -0.10372 -0.01561 -0.18471 0.02813 -0.13028 53 15 H 1S -0.01117 -0.00523 0.00350 -0.01191 -0.00790 54 16 H 1S 0.00780 0.00104 -0.00092 -0.00661 -0.00682 55 17 H 1S -0.00533 0.00575 0.00087 0.55509 0.08547 56 18 H 1S -0.41997 0.58006 0.36520 0.00277 -0.01473 57 19 H 1S 0.00412 0.01367 0.00087 0.55877 -0.56222 51 52 53 54 55 51 1PY 1.02696 52 1PZ -0.08673 0.99425 53 15 H 1S 0.00937 -0.00449 0.85648 54 16 H 1S 0.00661 0.00303 -0.01430 0.84640 55 17 H 1S 0.68777 -0.42329 0.01966 -0.00377 0.85258 56 18 H 1S -0.01759 -0.00336 -0.00295 0.00075 -0.00054 57 19 H 1S -0.02349 0.57713 0.00440 0.01092 -0.00751 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.04374 0.84886 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.87478 2 1PX 0.00000 0.83039 3 1PY 0.00000 0.00000 0.77143 4 1PZ 0.00000 0.00000 0.00000 0.85480 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.07088 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.01593 7 1D-1 0.00000 0.12717 8 1D+2 0.00000 0.00000 0.18495 9 1D-2 0.00000 0.00000 0.00000 0.07815 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.88458 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.62491 12 1PY 0.00000 1.42176 13 1PZ 0.00000 0.00000 1.71419 14 3 O 1S 0.00000 0.00000 0.00000 1.87481 15 1PX 0.00000 0.00000 0.00000 0.00000 1.64450 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.47308 17 1PZ 0.00000 1.62951 18 4 C 1S 0.00000 0.00000 1.10847 19 1PX 0.00000 0.00000 0.00000 0.99535 20 1PY 0.00000 0.00000 0.00000 0.00000 1.00998 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.94451 22 5 C 1S 0.00000 1.11259 23 1PX 0.00000 0.00000 1.01257 24 1PY 0.00000 0.00000 0.00000 1.06604 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.05181 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 C 1S 1.09041 27 1PX 0.00000 0.90026 28 1PY 0.00000 0.00000 0.93295 29 1PZ 0.00000 0.00000 0.00000 0.88484 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.08720 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.00766 32 1PY 0.00000 0.98691 33 1PZ 0.00000 0.00000 1.06007 34 8 C 1S 0.00000 0.00000 0.00000 1.10927 35 1PX 0.00000 0.00000 0.00000 0.00000 0.96208 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.04599 37 1PZ 0.00000 0.96197 38 9 C 1S 0.00000 0.00000 1.10591 39 1PX 0.00000 0.00000 0.00000 1.06236 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98569 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.05508 42 10 H 1S 0.00000 0.82641 43 11 H 1S 0.00000 0.00000 0.85745 44 12 H 1S 0.00000 0.00000 0.00000 0.83822 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.12810 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.09153 47 1PY 0.00000 1.17043 48 1PZ 0.00000 0.00000 1.13953 49 14 C 1S 0.00000 0.00000 0.00000 1.13724 50 1PX 0.00000 0.00000 0.00000 0.00000 0.94314 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.02696 52 1PZ 0.00000 0.99425 53 15 H 1S 0.00000 0.00000 0.85648 54 16 H 1S 0.00000 0.00000 0.00000 0.84640 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.00000 0.84886 Gross orbital populations: 1 1 1 S 1S 1.87478 2 1PX 0.83039 3 1PY 0.77143 4 1PZ 0.85480 5 1D 0 0.07088 6 1D+1 0.01593 7 1D-1 0.12717 8 1D+2 0.18495 9 1D-2 0.07815 10 2 O 1S 1.88458 11 1PX 1.62491 12 1PY 1.42176 13 1PZ 1.71419 14 3 O 1S 1.87481 15 1PX 1.64450 16 1PY 1.47308 17 1PZ 1.62951 18 4 C 1S 1.10847 19 1PX 0.99535 20 1PY 1.00998 21 1PZ 0.94451 22 5 C 1S 1.11259 23 1PX 1.01257 24 1PY 1.06604 25 1PZ 1.05181 26 6 C 1S 1.09041 27 1PX 0.90026 28 1PY 0.93295 29 1PZ 0.88484 30 7 C 1S 1.08720 31 1PX 1.00766 32 1PY 0.98691 33 1PZ 1.06007 34 8 C 1S 1.10927 35 1PX 0.96208 36 1PY 1.04599 37 1PZ 0.96197 38 9 C 1S 1.10591 39 1PX 1.06236 40 1PY 0.98569 41 1PZ 1.05508 42 10 H 1S 0.82641 43 11 H 1S 0.85745 44 12 H 1S 0.83822 45 13 C 1S 1.12810 46 1PX 1.09153 47 1PY 1.17043 48 1PZ 1.13953 49 14 C 1S 1.13724 50 1PX 0.94314 51 1PY 1.02696 52 1PZ 0.99425 53 15 H 1S 0.85648 54 16 H 1S 0.84640 55 17 H 1S 0.85258 56 18 H 1S 0.82667 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808482 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645439 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243002 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808463 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141839 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079308 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209033 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826407 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.529594 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101576 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848855 Mulliken charges: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C -0.058314 5 C -0.243002 6 C 0.191537 7 C -0.141839 8 C -0.079308 9 C -0.209033 10 H 0.173593 11 H 0.142549 12 H 0.161785 13 C -0.529594 14 C -0.101576 15 H 0.143521 16 H 0.153602 17 H 0.147420 18 H 0.173329 19 H 0.151145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C 0.084235 5 C -0.081217 6 C 0.191537 7 C -0.141839 8 C 0.064213 9 C -0.055431 13 C -0.182673 14 C 0.196988 APT charges: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C -0.058314 5 C -0.243002 6 C 0.191537 7 C -0.141839 8 C -0.079308 9 C -0.209033 10 H 0.173593 11 H 0.142549 12 H 0.161785 13 C -0.529594 14 C -0.101576 15 H 0.143521 16 H 0.153602 17 H 0.147420 18 H 0.173329 19 H 0.151145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C 0.084235 5 C -0.081217 6 C 0.191537 7 C -0.141839 8 C 0.064213 9 C -0.055431 13 C -0.182673 14 C 0.196988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410605425462D+02 E-N=-6.107011997764D+02 KE=-3.438850765767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910247 2 O -1.097432 -1.073314 3 O -1.081549 -0.901494 4 O -1.015900 -1.014815 5 O -0.989767 -1.004420 6 O -0.902937 -0.910541 7 O -0.846322 -0.860949 8 O -0.773031 -0.778207 9 O -0.746388 -0.663249 10 O -0.713354 -0.678510 11 O -0.633005 -0.623531 12 O -0.610606 -0.581182 13 O -0.591273 -0.608805 14 O -0.564088 -0.457018 15 O -0.542226 -0.411870 16 O -0.534583 -0.438524 17 O -0.527146 -0.524041 18 O -0.517159 -0.439396 19 O -0.510289 -0.510916 20 O -0.496223 -0.483938 21 O -0.478664 -0.444155 22 O -0.454123 -0.442676 23 O -0.439598 -0.332738 24 O -0.433487 -0.429620 25 O -0.424430 -0.287704 26 O -0.399860 -0.381542 27 O -0.378284 -0.372106 28 O -0.341875 -0.293106 29 O -0.310622 -0.335639 30 V -0.035472 -0.293177 31 V -0.008130 -0.172468 32 V 0.022673 -0.138747 33 V 0.031842 -0.272282 34 V 0.045118 -0.197340 35 V 0.093210 -0.224294 36 V 0.104201 -0.046636 37 V 0.140921 -0.216702 38 V 0.143109 -0.210926 39 V 0.158653 -0.229721 40 V 0.169281 -0.198195 41 V 0.181689 -0.213862 42 V 0.187316 -0.207650 43 V 0.193705 -0.211953 44 V 0.206814 -0.223425 45 V 0.208170 -0.236787 46 V 0.212832 -0.253302 47 V 0.214350 -0.248321 48 V 0.214708 -0.242295 49 V 0.223193 -0.221082 50 V 0.224974 -0.220834 51 V 0.226756 -0.233530 52 V 0.233128 -0.242230 53 V 0.284587 -0.064569 54 V 0.294023 -0.120918 55 V 0.300064 -0.096015 56 V 0.305216 -0.103163 57 V 0.335991 -0.038831 Total kinetic energy from orbitals=-3.438850765767D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.471 -5.272 124.273 -19.029 1.581 50.901 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004314 0.000000916 -0.000004531 2 8 -0.000004002 0.000002158 -0.000004732 3 8 0.000000465 -0.000001318 -0.000003455 4 6 0.000000092 0.000000019 0.000000062 5 6 -0.000000934 0.000000711 0.000000238 6 6 0.000008362 0.000000015 0.000002040 7 6 -0.000005691 -0.000002033 -0.000003374 8 6 0.000000355 0.000000469 0.000000210 9 6 0.000000091 -0.000000292 0.000000115 10 1 0.000004989 -0.000003118 0.000007376 11 1 -0.000000044 -0.000000003 -0.000000096 12 1 -0.000000133 0.000000033 -0.000000653 13 6 -0.000007385 -0.000000669 -0.000001685 14 6 0.000009836 0.000002587 0.000004593 15 1 -0.000000086 0.000000024 0.000000032 16 1 -0.000000107 0.000000032 0.000000085 17 1 -0.000001345 -0.000001550 -0.000000625 18 1 0.000002144 0.000001176 0.000003029 19 1 -0.000002294 0.000000843 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009836 RMS 0.000003021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022260 RMS 0.000005817 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03906 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24029 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31186 0.40346 0.41842 0.44155 0.46895 Eigenvalues --- 0.49351 0.60791 0.64174 0.67703 0.70873 Eigenvalues --- 0.89994 Eigenvectors required to have negative eigenvalues: R3 D24 D31 D34 D22 1 -0.70914 -0.30527 0.29620 0.25696 -0.23901 R4 R1 A1 R11 D21 1 -0.17498 0.14826 -0.13237 0.12575 0.11688 RFO step: Lambda0=3.023540675D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012210 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R2 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R3 3.97434 0.00001 0.00000 -0.00021 -0.00021 3.97413 R4 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 R5 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R6 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R7 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R10 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R11 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R12 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R13 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R14 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R15 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 A1 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 A2 2.11818 0.00001 0.00000 -0.00001 -0.00001 2.11817 A3 1.98695 0.00001 0.00000 0.00003 0.00003 1.98698 A4 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A5 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A8 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A9 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10224 -0.00001 0.00000 0.00001 0.00001 2.10224 A12 2.12210 0.00001 0.00000 -0.00002 -0.00002 2.12208 A13 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A14 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A15 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A20 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A21 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A22 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A23 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A24 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A25 1.70427 0.00002 0.00000 0.00001 0.00001 1.70428 A26 1.74830 -0.00002 0.00000 -0.00011 -0.00011 1.74819 A27 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A28 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A29 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 D1 -1.78167 0.00000 0.00000 0.00012 0.00012 -1.78155 D2 -2.34461 0.00000 0.00000 0.00009 0.00009 -2.34451 D3 0.69738 0.00000 0.00000 -0.00010 -0.00010 0.69728 D4 2.87522 0.00000 0.00000 -0.00013 -0.00013 2.87509 D5 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D6 3.12842 0.00000 0.00000 -0.00002 -0.00002 3.12840 D7 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D8 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D9 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D10 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D11 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D12 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D13 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D14 3.02152 0.00001 0.00000 -0.00007 -0.00007 3.02145 D15 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D16 -0.12156 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D17 0.02038 0.00000 0.00000 0.00004 0.00004 0.02041 D18 3.03836 0.00000 0.00000 0.00009 0.00009 3.03844 D19 -2.99658 -0.00001 0.00000 0.00009 0.00009 -2.99649 D20 0.02140 0.00000 0.00000 0.00013 0.00013 0.02154 D21 0.04699 0.00001 0.00000 0.00017 0.00017 0.04716 D22 2.79866 -0.00001 0.00000 -0.00003 -0.00003 2.79862 D23 3.06040 0.00001 0.00000 0.00012 0.00012 3.06052 D24 -0.47111 0.00000 0.00000 -0.00008 -0.00008 -0.47120 D25 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D26 3.11821 0.00000 0.00000 -0.00003 -0.00003 3.11818 D27 -3.05276 0.00000 0.00000 -0.00008 -0.00008 -3.05284 D28 0.09954 0.00000 0.00000 -0.00008 -0.00008 0.09946 D29 -1.03551 -0.00002 0.00000 -0.00011 -0.00011 -1.03562 D30 -2.90590 -0.00001 0.00000 0.00002 0.00002 -2.90588 D31 0.37586 -0.00001 0.00000 0.00004 0.00004 0.37590 D32 1.97949 -0.00001 0.00000 -0.00006 -0.00006 1.97943 D33 0.10910 -0.00001 0.00000 0.00007 0.00007 0.10917 D34 -2.89233 0.00000 0.00000 0.00009 0.00009 -2.89224 D35 0.02334 0.00000 0.00000 0.00001 0.00001 0.02336 D36 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D37 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D38 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.509586D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4259 -DE/DX = 0.0 ! ! R3 R(2,14) 2.1031 -DE/DX = 0.0 ! ! R4 R(2,19) 2.1598 -DE/DX = 0.0 ! ! R5 R(4,5) 1.354 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3743 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4597 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3684 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0878 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0833 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4751 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.363 -DE/DX = 0.0 ! ! A3 A(1,2,19) 113.8437 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.8151 -DE/DX = 0.0 ! ! A5 A(5,4,11) 121.5222 -DE/DX = 0.0 ! ! A6 A(9,4,11) 117.662 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6006 -DE/DX = 0.0 ! ! A8 A(4,5,12) 121.361 -DE/DX = 0.0 ! ! A9 A(6,5,12) 117.0384 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.5735 -DE/DX = 0.0 ! ! A11 A(5,6,13) 120.4493 -DE/DX = 0.0 ! ! A12 A(7,6,13) 121.5871 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.0787 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.0338 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.5032 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6833 -DE/DX = 0.0 ! ! A17 A(7,8,15) 116.9638 -DE/DX = 0.0 ! ! A18 A(9,8,15) 121.35 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.2222 -DE/DX = 0.0 ! ! A20 A(4,9,16) 117.8898 -DE/DX = 0.0 ! ! A21 A(8,9,16) 121.8866 -DE/DX = 0.0 ! ! A22 A(6,13,10) 121.3463 -DE/DX = 0.0 ! ! A23 A(6,13,18) 122.7965 -DE/DX = 0.0 ! ! A24 A(10,13,18) 112.4726 -DE/DX = 0.0 ! ! A25 A(2,14,7) 97.6476 -DE/DX = 0.0 ! ! A26 A(2,14,17) 100.1701 -DE/DX = 0.0 ! ! A27 A(7,14,17) 122.2078 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.997 -DE/DX = 0.0 ! ! A29 A(17,14,19) 113.365 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -102.0821 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) -134.3361 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) 39.9568 -DE/DX = 0.0 ! ! D4 D(1,2,14,17) 164.7382 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -0.8433 -DE/DX = 0.0 ! ! D6 D(9,4,5,12) 179.2454 -DE/DX = 0.0 ! ! D7 D(11,4,5,6) 179.4654 -DE/DX = 0.0 ! ! D8 D(11,4,5,12) -0.4459 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.0884 -DE/DX = 0.0 ! ! D10 D(5,4,9,16) -179.4891 -DE/DX = 0.0 ! ! D11 D(11,4,9,8) 179.7913 -DE/DX = 0.0 ! ! D12 D(11,4,9,16) 0.2138 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 0.1765 -DE/DX = 0.0 ! ! D14 D(4,5,6,13) 173.1203 -DE/DX = 0.0 ! ! D15 D(12,5,6,7) -179.9086 -DE/DX = 0.0 ! ! D16 D(12,5,6,13) -6.9647 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 1.1675 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) 174.0851 -DE/DX = 0.0 ! ! D19 D(13,6,7,8) -171.6912 -DE/DX = 0.0 ! ! D20 D(13,6,7,14) 1.2264 -DE/DX = 0.0 ! ! D21 D(5,6,13,10) 2.6922 -DE/DX = 0.0 ! ! D22 D(5,6,13,18) 160.3512 -DE/DX = 0.0 ! ! D23 D(7,6,13,10) 175.3481 -DE/DX = 0.0 ! ! D24 D(7,6,13,18) -26.9928 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -1.9534 -DE/DX = 0.0 ! ! D26 D(6,7,8,15) 178.6601 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) -174.9102 -DE/DX = 0.0 ! ! D28 D(14,7,8,15) 5.7033 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) -59.3301 -DE/DX = 0.0 ! ! D30 D(6,7,14,17) -166.4959 -DE/DX = 0.0 ! ! D31 D(6,7,14,19) 21.5354 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) 113.4165 -DE/DX = 0.0 ! ! D33 D(8,7,14,17) 6.2507 -DE/DX = 0.0 ! ! D34 D(8,7,14,19) -165.7181 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 1.3374 -DE/DX = 0.0 ! ! D36 D(7,8,9,16) -179.1025 -DE/DX = 0.0 ! ! D37 D(15,8,9,4) -179.3029 -DE/DX = 0.0 ! ! D38 D(15,8,9,16) 0.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451805 0.000000 3 O 1.425865 2.613098 0.000000 4 C 4.667448 4.867801 4.436057 0.000000 5 C 3.762090 4.196624 3.663440 1.354021 0.000000 6 C 2.810905 3.002565 3.252238 2.457495 1.460593 7 C 3.169451 2.657399 3.822104 2.849569 2.498116 8 C 4.262411 3.703846 4.588650 2.429966 2.823602 9 C 4.886564 4.661925 4.860153 1.448642 2.437531 10 H 2.795982 3.705532 3.171969 4.045049 2.698976 11 H 5.550951 5.871176 5.116298 1.090113 2.136620 12 H 4.091358 4.822078 3.823097 2.134531 1.089601 13 C 2.325891 2.870394 3.032077 3.696415 2.460973 14 C 3.115954 2.103131 4.155880 4.214411 3.761341 15 H 4.880626 4.039765 5.303077 3.433321 3.913808 16 H 5.858562 5.575378 5.729986 2.180871 3.397222 17 H 3.811388 2.530061 4.809862 4.862369 4.633579 18 H 2.545625 2.775258 3.624484 4.604379 3.445833 19 H 3.050854 2.159825 4.317332 4.923938 4.218315 6 7 8 9 10 6 C 0.000000 7 C 1.460345 0.000000 8 C 2.503966 1.459661 0.000000 9 C 2.861516 2.457277 1.353576 0.000000 10 H 2.146836 3.463891 4.642976 4.870250 0.000000 11 H 3.457655 3.938748 3.392271 2.180182 4.762419 12 H 2.183456 3.472316 3.913103 3.438161 2.443833 13 C 1.374267 2.474596 3.772748 4.230051 1.082699 14 C 2.462868 1.368433 2.455805 3.692104 3.967024 15 H 3.476411 2.182395 1.090372 2.134665 5.589015 16 H 3.948303 3.457247 2.138019 1.087818 5.929590 17 H 3.452429 2.150887 2.710807 4.053633 5.028567 18 H 2.162515 2.791044 4.228980 4.932115 1.801026 19 H 2.778770 2.169907 3.457916 4.614362 3.713179 11 12 13 14 15 11 H 0.000000 12 H 2.491034 0.000000 13 C 4.593140 2.664180 0.000000 14 C 5.303130 4.634361 2.885774 0.000000 15 H 4.305261 5.003210 4.643469 2.658891 0.000000 16 H 2.463589 4.306868 5.315911 4.590127 2.495502 17 H 5.925145 5.577769 3.951702 1.083280 2.462400 18 H 5.557816 3.705833 1.083723 2.694839 4.934243 19 H 6.007192 4.921803 2.681933 1.084532 3.720844 16 17 18 19 16 H 0.000000 17 H 4.776203 0.000000 18 H 6.013940 3.719936 0.000000 19 H 5.570226 1.811510 2.098069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575373 0.8107265 0.6888323 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|RW1515|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|S,-2.065578,-0. 279485,-0.289324|O,-1.767223,1.132312,-0.449175|O,-1.81736,-1.382147,- 1.158586|C,2.515539,-1.171147,-0.23119|C,1.427744,-1.402003,0.541325|C ,0.48966,-0.335145,0.880654|C,0.762887,0.998587,0.352343|C,1.936067,1. 173545,-0.498333|C,2.778697,0.148836,-0.766873|H,-0.910166,-1.626878,1 .871017|H,3.219495,-1.966494,-0.476577|H,1.214692,-2.393889,0.93882|C, -0.678363,-0.620397,1.546209|C,-0.129082,2.021986,0.524547|H,2.110291, 2.171708,-0.901108|H,3.66176,0.278891,-1.388672|H,-0.057591,2.949684,- 0.030215|H,-1.244968,0.129721,2.085409|H,-0.886502,2.042135,1.30051||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.491e-009|RMSF=3 .021e-006|Dipole=0.1707522,0.5498129,0.9817583|Polar=0.,0.,0.,0.,0.,0. |PG=C01 [X(C8H8O2S1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 22:16:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Endo\new 2\PM6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.065578,-0.279485,-0.289324 O,0,-1.767223,1.132312,-0.449175 O,0,-1.81736,-1.382147,-1.158586 C,0,2.515539,-1.171147,-0.23119 C,0,1.427744,-1.402003,0.541325 C,0,0.48966,-0.335145,0.880654 C,0,0.762887,0.998587,0.352343 C,0,1.936067,1.173545,-0.498333 C,0,2.778697,0.148836,-0.766873 H,0,-0.910166,-1.626878,1.871017 H,0,3.219495,-1.966494,-0.476577 H,0,1.214692,-2.393889,0.93882 C,0,-0.678363,-0.620397,1.546209 C,0,-0.129082,2.021986,0.524547 H,0,2.110291,2.171708,-0.901108 H,0,3.66176,0.278891,-1.388672 H,0,-0.057591,2.949684,-0.030215 H,0,-1.244968,0.129721,2.085409 H,0,-0.886502,2.042135,1.30051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(2,14) 2.1031 calculate D2E/DX2 analytically ! ! R4 R(2,19) 2.1598 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.354 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4486 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3743 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4597 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3684 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.4751 calculate D2E/DX2 analytically ! ! A2 A(1,2,14) 121.363 calculate D2E/DX2 analytically ! ! A3 A(1,2,19) 113.8437 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 120.8151 calculate D2E/DX2 analytically ! ! A5 A(5,4,11) 121.5222 calculate D2E/DX2 analytically ! ! A6 A(9,4,11) 117.662 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.6006 calculate D2E/DX2 analytically ! ! A8 A(4,5,12) 121.361 calculate D2E/DX2 analytically ! ! A9 A(6,5,12) 117.0384 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.5735 calculate D2E/DX2 analytically ! ! A11 A(5,6,13) 120.4493 calculate D2E/DX2 analytically ! ! A12 A(7,6,13) 121.5871 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.0787 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.0338 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.5032 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 121.6833 calculate D2E/DX2 analytically ! ! A17 A(7,8,15) 116.9638 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 121.35 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.2222 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 117.8898 calculate D2E/DX2 analytically ! ! A21 A(8,9,16) 121.8866 calculate D2E/DX2 analytically ! ! A22 A(6,13,10) 121.3463 calculate D2E/DX2 analytically ! ! A23 A(6,13,18) 122.7965 calculate D2E/DX2 analytically ! ! A24 A(10,13,18) 112.4726 calculate D2E/DX2 analytically ! ! A25 A(2,14,7) 97.6476 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 100.1701 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 122.2078 calculate D2E/DX2 analytically ! ! A28 A(7,14,19) 123.997 calculate D2E/DX2 analytically ! ! A29 A(17,14,19) 113.365 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -102.0821 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) -134.3361 calculate D2E/DX2 analytically ! ! D3 D(1,2,14,7) 39.9568 calculate D2E/DX2 analytically ! ! D4 D(1,2,14,17) 164.7382 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -0.8433 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,12) 179.2454 calculate D2E/DX2 analytically ! ! D7 D(11,4,5,6) 179.4654 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,12) -0.4459 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.0884 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,16) -179.4891 calculate D2E/DX2 analytically ! ! D11 D(11,4,9,8) 179.7913 calculate D2E/DX2 analytically ! ! D12 D(11,4,9,16) 0.2138 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 0.1765 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,13) 173.1203 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,7) -179.9086 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,13) -6.9647 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) 1.1675 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) 174.0851 calculate D2E/DX2 analytically ! ! D19 D(13,6,7,8) -171.6912 calculate D2E/DX2 analytically ! ! D20 D(13,6,7,14) 1.2264 calculate D2E/DX2 analytically ! ! D21 D(5,6,13,10) 2.6922 calculate D2E/DX2 analytically ! ! D22 D(5,6,13,18) 160.3512 calculate D2E/DX2 analytically ! ! D23 D(7,6,13,10) 175.3481 calculate D2E/DX2 analytically ! ! D24 D(7,6,13,18) -26.9928 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) -1.9534 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,15) 178.6601 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) -174.9102 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,15) 5.7033 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,2) -59.3301 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,17) -166.4959 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,19) 21.5354 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,2) 113.4165 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,17) 6.2507 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,19) -165.7181 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 1.3374 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,16) -179.1025 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,4) -179.3029 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,16) 0.2573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451805 0.000000 3 O 1.425865 2.613098 0.000000 4 C 4.667448 4.867801 4.436057 0.000000 5 C 3.762090 4.196624 3.663440 1.354021 0.000000 6 C 2.810905 3.002565 3.252238 2.457495 1.460593 7 C 3.169451 2.657399 3.822104 2.849569 2.498116 8 C 4.262411 3.703846 4.588650 2.429966 2.823602 9 C 4.886564 4.661925 4.860153 1.448642 2.437531 10 H 2.795982 3.705532 3.171969 4.045049 2.698976 11 H 5.550951 5.871176 5.116298 1.090113 2.136620 12 H 4.091358 4.822078 3.823097 2.134531 1.089601 13 C 2.325891 2.870394 3.032077 3.696415 2.460973 14 C 3.115954 2.103131 4.155880 4.214411 3.761341 15 H 4.880626 4.039765 5.303077 3.433321 3.913808 16 H 5.858562 5.575378 5.729986 2.180871 3.397222 17 H 3.811388 2.530061 4.809862 4.862369 4.633579 18 H 2.545625 2.775258 3.624484 4.604379 3.445833 19 H 3.050854 2.159825 4.317332 4.923938 4.218315 6 7 8 9 10 6 C 0.000000 7 C 1.460345 0.000000 8 C 2.503966 1.459661 0.000000 9 C 2.861516 2.457277 1.353576 0.000000 10 H 2.146836 3.463891 4.642976 4.870250 0.000000 11 H 3.457655 3.938748 3.392271 2.180182 4.762419 12 H 2.183456 3.472316 3.913103 3.438161 2.443833 13 C 1.374267 2.474596 3.772748 4.230051 1.082699 14 C 2.462868 1.368433 2.455805 3.692104 3.967024 15 H 3.476411 2.182395 1.090372 2.134665 5.589015 16 H 3.948303 3.457247 2.138019 1.087818 5.929590 17 H 3.452429 2.150887 2.710807 4.053633 5.028567 18 H 2.162515 2.791044 4.228980 4.932115 1.801026 19 H 2.778770 2.169907 3.457916 4.614362 3.713179 11 12 13 14 15 11 H 0.000000 12 H 2.491034 0.000000 13 C 4.593140 2.664180 0.000000 14 C 5.303130 4.634361 2.885774 0.000000 15 H 4.305261 5.003210 4.643469 2.658891 0.000000 16 H 2.463589 4.306868 5.315911 4.590127 2.495502 17 H 5.925145 5.577769 3.951702 1.083280 2.462400 18 H 5.557816 3.705833 1.083723 2.694839 4.934243 19 H 6.007192 4.921803 2.681933 1.084532 3.720844 16 17 18 19 16 H 0.000000 17 H 4.776203 0.000000 18 H 6.013940 3.719936 0.000000 19 H 5.570226 1.811510 2.098069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 16 0 -2.065578 -0.279485 -0.289324 2 8 0 -1.767223 1.132312 -0.449175 3 8 0 -1.817360 -1.382147 -1.158586 4 6 0 2.515539 -1.171147 -0.231190 5 6 0 1.427744 -1.402003 0.541325 6 6 0 0.489660 -0.335145 0.880654 7 6 0 0.762887 0.998587 0.352343 8 6 0 1.936067 1.173545 -0.498333 9 6 0 2.778697 0.148836 -0.766873 10 1 0 -0.910166 -1.626878 1.871017 11 1 0 3.219495 -1.966494 -0.476577 12 1 0 1.214692 -2.393889 0.938820 13 6 0 -0.678363 -0.620397 1.546209 14 6 0 -0.129082 2.021986 0.524547 15 1 0 2.110291 2.171708 -0.901108 16 1 0 3.661760 0.278891 -1.388672 17 1 0 -0.057591 2.949684 -0.030215 18 1 0 -1.244968 0.129721 2.085409 19 1 0 -0.886502 2.042135 1.300510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575373 0.8107265 0.6888323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.903376510551 -0.528150805185 -0.546743209568 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -3.339567599747 2.139758949693 -0.848817821636 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -3.434312211890 -2.611879944381 -2.189410327292 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 4.753680210308 -2.213146718858 -0.436885870558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 2.698045625477 -2.649401588929 1.022955912988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 0.925323526785 -0.633332365240 1.664194791934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 1.441647417545 1.887055913209 0.665831688943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 3.658636281281 2.217678891837 -0.941712978876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 5.250976451845 0.281259712639 -1.449180034601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -1.719963945362 -3.074354298830 3.535709634077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 6.083964445578 -3.716134565137 -0.900600097129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 2.295435924962 -4.523794533708 1.774112602179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 45 - 48 -1.281919993536 -1.172380796764 2.921911468306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 49 - 52 -0.243929950384 3.820999539654 0.991250087930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 53 - 53 3.987871694043 4.103933638487 -1.702847422049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 6.919723649569 0.527028250996 -2.624209854303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -0.108831755982 5.574094710369 -0.057098161002 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.352648444170 0.245136658314 3.940851799158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675246322658 3.859075454691 2.457607647182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0605425462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Endo\new 2\PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824898178E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 2 1PX 0.12195 0.02342 0.01404 -0.03444 -0.01738 3 1PY 0.01076 0.16732 0.42121 0.08140 -0.00054 4 1PZ -0.18347 0.09978 0.09827 -0.05425 -0.04740 5 1D 0 -0.02560 -0.00852 -0.03371 -0.01124 -0.00119 6 1D+1 -0.01120 0.00765 0.00700 -0.00485 -0.00459 7 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 8 1D+2 -0.08191 0.00795 -0.02460 -0.01970 -0.00526 9 1D-2 0.00391 0.01390 0.03385 0.00481 0.00161 10 2 O 1S 0.39513 0.16928 0.59363 0.15444 0.03065 11 1PX -0.02489 0.01489 -0.04291 -0.05874 0.02198 12 1PY -0.23577 -0.03175 -0.17856 -0.06507 0.01466 13 1PZ 0.00750 0.03344 0.04029 -0.03085 0.00264 14 3 O 1S 0.47506 -0.28198 -0.47890 -0.02374 0.05897 15 1PX -0.02952 0.02664 0.03266 -0.00838 -0.00905 16 1PY 0.22484 -0.07531 -0.09056 0.00982 0.01409 17 1PZ 0.14903 -0.05982 -0.10115 -0.01354 -0.00149 18 4 C 1S 0.01744 0.28017 -0.16938 0.37492 -0.15801 19 1PX -0.00948 -0.07613 0.03873 -0.01535 0.08771 20 1PY 0.00541 0.07248 -0.03902 0.06649 0.07887 21 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 22 5 C 1S 0.03678 0.30296 -0.16235 0.14999 -0.36709 23 1PX -0.01453 0.00726 -0.01903 0.15423 0.04000 24 1PY 0.01570 0.10459 -0.04557 -0.00653 -0.01963 25 1PZ 0.00064 -0.03299 0.02463 -0.09604 -0.01960 26 6 C 1S 0.09723 0.38044 -0.12684 -0.27201 -0.30993 27 1PX -0.03425 0.03685 -0.04713 0.15042 0.04024 28 1PY 0.00677 0.03570 0.01150 -0.08261 0.18564 29 1PZ -0.00916 -0.04391 0.02570 -0.06013 -0.06058 30 7 C 1S 0.06815 0.38379 -0.10977 -0.27888 0.29212 31 1PX -0.02353 0.01061 -0.04868 0.16612 0.03750 32 1PY -0.01770 -0.05940 0.03624 -0.04586 0.19155 33 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 34 8 C 1S 0.02353 0.30722 -0.15151 0.14491 0.38239 35 1PX -0.01036 -0.03229 -0.00477 0.13180 -0.03106 36 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 37 1PZ 0.00674 0.04646 -0.01384 -0.05437 0.01746 38 9 C 1S 0.01504 0.27691 -0.16404 0.36627 0.17671 39 1PX -0.00850 -0.09259 0.04631 -0.03902 -0.04927 40 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 41 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 42 10 H 1S 0.03502 0.05693 -0.01693 -0.10554 -0.14017 43 11 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06413 44 12 H 1S 0.01327 0.09188 -0.05034 0.03753 -0.16769 45 13 C 1S 0.09886 0.18263 -0.02671 -0.30873 -0.30685 46 1PX -0.00116 0.08344 -0.03500 -0.07197 -0.09602 47 1PY 0.01570 0.03644 0.01516 -0.05434 0.02754 48 1PZ -0.04586 -0.04854 0.01272 0.04142 0.04129 49 14 C 1S 0.04405 0.20567 -0.00369 -0.33843 0.31401 50 1PX -0.00053 0.05321 -0.03963 -0.04409 0.08911 51 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03171 52 1PZ -0.00117 -0.00995 0.00108 -0.01456 -0.04006 53 15 H 1S 0.00663 0.09596 -0.04541 0.03483 0.17744 54 16 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07085 55 17 H 1S 0.01078 0.06884 -0.00176 -0.11757 0.14626 56 18 H 1S 0.04546 0.07305 0.00800 -0.13947 -0.09543 57 19 H 1S 0.02620 0.08192 0.01762 -0.15043 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 S 1S -0.04022 0.03298 -0.00702 -0.41632 -0.31016 2 1PX -0.01675 0.03053 0.00519 0.01562 0.02093 3 1PY 0.00276 -0.03432 0.01492 -0.00276 -0.00061 4 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00339 5 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 6 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 7 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 8 1D+2 -0.00410 0.01051 0.00028 -0.00767 -0.00643 9 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 10 2 O 1S 0.05732 -0.05198 -0.03144 0.41802 0.29730 11 1PX 0.03519 0.04908 -0.00429 0.07436 0.01836 12 1PY 0.03714 0.03394 -0.03239 0.25305 0.15720 13 1PZ 0.00895 0.05784 -0.01114 -0.02189 -0.04157 14 3 O 1S 0.06568 -0.01847 -0.00121 0.40030 0.31368 15 1PX -0.00669 0.00849 0.00029 0.03158 0.03582 16 1PY 0.00565 -0.00714 0.00757 -0.14194 -0.15216 17 1PZ -0.01140 0.02218 -0.01051 -0.13648 -0.11186 18 4 C 1S 0.30187 0.27572 0.10341 -0.14676 0.19182 19 1PX -0.08467 0.16803 0.14117 -0.00150 0.04884 20 1PY -0.14293 0.05059 0.14544 0.10888 -0.12682 21 1PZ 0.09581 -0.12549 -0.13064 -0.02699 0.00519 22 5 C 1S 0.28026 -0.19861 -0.29883 0.04906 -0.12704 23 1PX 0.16264 0.12121 0.01987 -0.15538 0.18486 24 1PY -0.05311 -0.07511 0.18805 0.06581 -0.06202 25 1PZ -0.08802 -0.06446 -0.06072 0.09166 -0.09872 26 6 C 1S -0.13615 -0.18342 0.20365 0.16172 -0.13087 27 1PX 0.14827 -0.22226 0.01407 0.04672 -0.09430 28 1PY 0.01978 -0.00028 0.30594 -0.10007 0.13131 29 1PZ -0.08520 0.12750 -0.08084 0.02869 0.05404 30 7 C 1S 0.10891 -0.19989 0.21727 -0.14611 0.16043 31 1PX -0.13704 -0.17437 -0.10167 -0.08223 0.11981 32 1PY 0.14116 0.14452 -0.25721 -0.06320 0.03444 33 1PZ 0.04169 0.06551 0.14592 0.06732 -0.08915 34 8 C 1S -0.30083 -0.17144 -0.28634 -0.07345 0.10648 35 1PX -0.13937 0.14438 -0.05281 0.15109 -0.18570 36 1PY 0.06898 -0.04314 -0.17303 -0.07630 0.08890 37 1PZ 0.07017 -0.08814 0.08588 -0.08118 0.10133 38 9 C 1S -0.26368 0.30218 0.10916 0.16771 -0.18832 39 1PX 0.03375 0.11954 0.06542 0.05364 -0.07110 40 1PY -0.20568 -0.15403 -0.22695 0.06322 -0.09167 41 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07413 42 10 H 1S -0.14842 0.15591 -0.17932 -0.06039 0.15027 43 11 H 1S 0.15051 0.18171 0.05569 -0.11080 0.16353 44 12 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06669 45 13 C 1S -0.33201 0.31787 -0.16511 -0.09023 0.23975 46 1PX -0.02959 -0.09552 0.07819 0.16669 -0.10617 47 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 48 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 49 14 C 1S 0.36727 0.27449 -0.15000 0.12085 -0.20911 50 1PX 0.01728 -0.09132 0.02564 -0.14434 0.10421 51 1PY -0.00274 0.05761 -0.17511 0.07436 -0.11821 52 1PZ -0.00293 0.05001 0.04926 0.02347 -0.07157 53 15 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 54 16 H 1S -0.12727 0.19352 0.05823 0.12451 -0.15391 55 17 H 1S 0.16775 0.13582 -0.17389 0.08568 -0.13451 56 18 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18002 57 19 H 1S 0.15463 0.19284 -0.06935 0.12480 -0.16428 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 1 1 S 1S -0.03070 -0.00734 0.01925 0.00645 0.07337 2 1PX 0.00189 0.06358 0.04067 0.39727 -0.22152 3 1PY 0.03498 0.00452 -0.02756 -0.18218 -0.30993 4 1PZ -0.08733 0.08970 -0.00894 0.21500 -0.00487 5 1D 0 -0.00267 -0.00281 0.00171 -0.01163 0.01553 6 1D+1 -0.00337 0.00290 -0.00068 -0.01494 0.01177 7 1D-1 -0.01245 0.01548 0.00857 0.01635 0.06067 8 1D+2 -0.00075 0.00395 0.00908 0.03259 -0.01041 9 1D-2 0.00188 0.00698 -0.00373 0.00076 -0.02734 10 2 O 1S -0.01549 -0.02772 0.00325 0.09495 0.27028 11 1PX -0.02269 0.07671 0.03999 0.45800 -0.05673 12 1PY -0.06264 -0.00535 0.04534 0.12512 0.48178 13 1PZ -0.09597 0.13690 0.01592 0.15938 -0.00970 14 3 O 1S -0.00683 0.05617 -0.05055 -0.08526 -0.25808 15 1PX 0.00313 0.04402 0.01648 0.29483 -0.30333 16 1PY 0.02292 -0.05164 0.05081 -0.00586 0.20711 17 1PZ -0.04022 0.00128 0.03772 0.26843 0.35893 18 4 C 1S 0.03729 -0.02565 0.18477 -0.01425 -0.02106 19 1PX 0.25916 -0.12192 0.10272 -0.04036 0.13826 20 1PY -0.22782 -0.24828 -0.12711 0.01213 -0.11631 21 1PZ -0.11134 0.14843 -0.04241 -0.07618 -0.02689 22 5 C 1S 0.00618 0.07845 -0.18115 0.00654 -0.00804 23 1PX -0.11178 0.19913 0.05146 -0.07880 -0.04884 24 1PY -0.22484 -0.20051 0.18751 -0.05281 -0.05398 25 1PZ 0.12767 -0.07264 -0.10219 -0.08095 0.08924 26 6 C 1S 0.10237 -0.02696 0.20188 -0.05858 0.02355 27 1PX -0.15142 -0.08168 -0.16004 -0.10873 0.12608 28 1PY -0.05268 0.27300 -0.03028 -0.07569 0.08700 29 1PZ 0.09881 -0.01192 0.05997 -0.20845 -0.02682 30 7 C 1S 0.09189 -0.02706 -0.21229 0.01080 0.06876 31 1PX -0.11640 -0.17193 0.10947 -0.11262 0.09376 32 1PY 0.15452 -0.16599 -0.14000 -0.01968 -0.13601 33 1PZ 0.02312 0.17009 -0.05924 -0.21457 0.02849 34 8 C 1S 0.00558 0.08366 0.17286 -0.01081 0.01850 35 1PX -0.00721 0.23845 0.00781 -0.08596 -0.04004 36 1PY 0.27424 0.02784 0.20116 -0.05539 0.01581 37 1PZ -0.07676 -0.16294 -0.07572 -0.05895 0.05471 38 9 C 1S 0.03857 -0.03063 -0.19099 0.01696 -0.01869 39 1PX 0.30360 -0.01600 -0.14050 -0.04012 0.10131 40 1PY -0.00768 0.30612 -0.03165 -0.03913 0.03061 41 1PZ -0.20124 -0.07349 0.09190 -0.05558 -0.04725 42 10 H 1S -0.07796 -0.21224 -0.17338 0.02490 0.06890 43 11 H 1S 0.25529 0.03185 0.21002 -0.02020 0.12021 44 12 H 1S 0.17604 0.10698 -0.24345 0.02844 0.06247 45 13 C 1S -0.06814 -0.05981 -0.02746 -0.04068 -0.01659 46 1PX 0.25320 -0.06631 0.26020 -0.09829 -0.07593 47 1PY -0.02642 0.32444 0.11955 -0.11923 -0.06331 48 1PZ -0.14571 -0.02014 -0.21395 -0.22740 0.09505 49 14 C 1S -0.06475 -0.05332 0.01710 -0.04889 -0.03255 50 1PX 0.22167 -0.17266 -0.20514 -0.07229 -0.13497 51 1PY -0.15025 -0.20802 0.29073 -0.13073 -0.00036 52 1PZ -0.09524 0.21576 -0.00982 -0.19762 0.06732 53 15 H 1S 0.18351 0.11602 0.24059 -0.03689 -0.00008 54 16 H 1S 0.25326 0.02634 -0.21271 0.00533 0.07161 55 17 H 1S -0.07234 -0.22058 0.18062 -0.03612 -0.04289 56 18 H 1S -0.18854 0.14151 -0.11887 -0.11856 0.02529 57 19 H 1S -0.19354 0.16451 0.10402 -0.08790 0.09195 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 S 1S 0.07589 -0.00172 0.08339 0.05276 -0.02531 2 1PX -0.04414 -0.00837 -0.24949 -0.12798 0.11596 3 1PY 0.07950 -0.05552 -0.06336 -0.05519 -0.05340 4 1PZ 0.34093 -0.00665 0.24289 0.13849 -0.02360 5 1D 0 -0.04885 0.00614 -0.04652 -0.01240 0.00822 6 1D+1 0.01743 -0.00050 0.03383 0.02079 -0.01473 7 1D-1 0.01008 0.00269 0.02944 0.00885 0.02582 8 1D+2 -0.04062 0.00253 -0.05453 -0.01552 0.00853 9 1D-2 0.00600 -0.00169 -0.00103 -0.00290 -0.00701 10 2 O 1S -0.08601 0.05095 0.05633 0.05414 0.03581 11 1PX -0.12506 0.02938 -0.23425 -0.11533 0.12703 12 1PY -0.12778 0.06868 0.09119 0.10293 0.05869 13 1PZ 0.40023 -0.05101 0.28495 0.05753 0.02356 14 3 O 1S 0.20937 -0.04089 0.06798 0.02762 -0.06067 15 1PX 0.03614 -0.02996 -0.24975 -0.14096 0.10619 16 1PY -0.37234 0.03612 -0.27037 -0.14029 0.12734 17 1PZ 0.02247 0.05638 0.17388 0.10497 0.08064 18 4 C 1S -0.02186 0.03195 0.05395 -0.04950 0.00717 19 1PX 0.17860 -0.23999 -0.09810 -0.12995 0.09958 20 1PY -0.04142 0.11259 0.13237 0.02554 0.33999 21 1PZ -0.10187 0.12754 0.00215 0.02960 -0.01309 22 5 C 1S 0.02379 0.05965 -0.02715 0.05500 0.06995 23 1PX -0.18478 0.11693 0.03920 0.06124 -0.08359 24 1PY 0.06903 0.40579 0.02032 -0.12806 -0.03321 25 1PZ 0.10001 -0.17746 -0.07196 -0.05217 0.21986 26 6 C 1S 0.03934 0.04620 -0.03067 0.01777 -0.04985 27 1PX 0.21368 0.15726 -0.19047 -0.15514 0.01939 28 1PY -0.03504 -0.03198 -0.13913 0.07409 -0.14793 29 1PZ -0.14803 -0.08087 0.08455 0.01857 0.20633 30 7 C 1S 0.02343 -0.04404 -0.02538 -0.01001 -0.05466 31 1PX 0.17786 -0.17304 -0.15875 0.01776 0.13881 32 1PY -0.12357 0.06549 0.24161 -0.02060 0.22699 33 1PZ -0.05111 0.06958 0.03750 -0.13019 0.01363 34 8 C 1S 0.01944 -0.06579 0.01678 -0.06879 0.04246 35 1PX -0.14701 0.06098 0.08301 -0.07931 -0.08193 36 1PY 0.17241 0.40623 -0.01159 -0.10177 0.18473 37 1PZ 0.06736 -0.17332 -0.05850 0.00145 0.14732 38 9 C 1S -0.03620 -0.03056 0.01382 0.05908 0.02612 39 1PX 0.20466 0.23909 -0.18041 0.03976 0.03043 40 1PY -0.11156 -0.06666 -0.04189 0.00133 -0.28762 41 1PZ -0.09231 -0.14953 0.11774 -0.08942 0.20261 42 10 H 1S 0.00469 0.02796 0.00579 -0.28430 -0.27234 43 11 H 1S 0.11420 -0.17800 -0.09179 -0.11137 -0.13535 44 12 H 1S 0.02130 -0.29558 -0.05236 0.08179 0.12639 45 13 C 1S -0.06368 0.02052 -0.01738 0.02974 -0.02587 46 1PX -0.20498 -0.13061 0.18680 0.00441 0.06039 47 1PY 0.00265 0.02100 -0.13428 0.43056 0.38970 48 1PZ 0.02517 0.09360 -0.20414 -0.08179 0.05957 49 14 C 1S -0.02745 -0.02139 0.01516 -0.03233 -0.04340 50 1PX -0.13814 0.11004 0.10614 0.15904 -0.01859 51 1PY 0.10664 -0.08612 -0.26415 0.25772 -0.12945 52 1PZ 0.09379 -0.08804 0.07888 -0.37963 0.16342 53 15 H 1S 0.09223 0.29312 0.02055 -0.10801 0.09917 54 16 H 1S 0.13026 0.17878 -0.15481 0.09512 -0.07942 55 17 H 1S 0.01236 -0.01761 -0.18769 0.29805 -0.17263 56 18 H 1S 0.07343 0.09705 -0.20743 0.17902 0.18917 57 19 H 1S 0.12412 -0.11247 -0.01224 -0.27503 0.09305 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 S 1S 0.00177 0.01391 -0.02027 0.01518 0.00920 2 1PX 0.15964 -0.01845 0.05202 -0.01909 -0.00136 3 1PY -0.07423 -0.01707 -0.04468 -0.01178 0.07675 4 1PZ 0.14038 0.02934 0.01625 0.00642 0.02166 5 1D 0 -0.05227 -0.00900 -0.03628 -0.01718 0.07000 6 1D+1 -0.02176 0.00636 -0.03869 0.01337 -0.02844 7 1D-1 -0.01107 -0.00255 -0.07589 -0.03891 0.12113 8 1D+2 -0.03280 -0.00838 -0.02056 -0.00533 0.03995 9 1D-2 -0.02977 0.03567 -0.12949 0.04141 -0.10623 10 2 O 1S 0.04372 0.00150 0.04434 -0.00842 -0.00583 11 1PX 0.01556 0.13990 -0.46472 0.11632 -0.32791 12 1PY -0.02689 -0.04909 0.08796 -0.08751 0.26570 13 1PZ 0.03726 -0.00708 -0.34552 -0.12961 0.51017 14 3 O 1S -0.00496 0.00500 -0.01089 0.01009 0.00142 15 1PX 0.26790 -0.10715 0.47265 -0.13652 0.32078 16 1PY -0.14339 -0.07512 -0.11354 -0.15188 0.45459 17 1PZ 0.29537 0.04300 0.29300 0.03703 -0.28790 18 4 C 1S -0.00164 0.03049 0.00689 0.01486 0.00819 19 1PX 0.11070 0.28661 -0.07799 0.02817 0.05029 20 1PY -0.03927 -0.07559 -0.01351 0.31417 0.07634 21 1PZ 0.32505 -0.08950 -0.24440 -0.01779 0.02514 22 5 C 1S -0.02773 0.00491 0.00712 -0.01802 -0.00695 23 1PX 0.25216 -0.22497 -0.18163 0.06696 0.02088 24 1PY 0.09001 0.15412 -0.06979 -0.30201 -0.05384 25 1PZ 0.17330 0.21043 -0.14182 0.10413 0.06677 26 6 C 1S 0.02285 0.05795 0.00766 0.00238 0.01047 27 1PX 0.08805 0.26404 0.00365 -0.03807 0.01315 28 1PY 0.08963 -0.09202 0.01536 0.34539 0.09024 29 1PZ 0.21231 -0.04263 -0.10912 -0.05560 -0.02378 30 7 C 1S 0.02280 -0.06338 -0.00111 0.01128 0.01115 31 1PX 0.14894 -0.27711 -0.01784 -0.11991 -0.10698 32 1PY 0.06816 0.04918 0.01504 -0.28990 -0.06188 33 1PZ 0.27286 0.08630 0.15367 0.15390 0.04624 34 8 C 1S -0.03335 -0.00309 -0.00502 -0.01065 -0.01873 35 1PX 0.22444 0.26398 0.03536 0.10745 0.08863 36 1PY -0.01661 -0.07999 0.01528 0.25268 0.05094 37 1PZ 0.25877 -0.18730 -0.11818 -0.09237 -0.05114 38 9 C 1S 0.00549 -0.02910 -0.00090 0.01795 0.00650 39 1PX 0.19363 -0.25699 -0.15964 -0.03884 -0.02850 40 1PY 0.20730 0.10012 -0.07037 -0.25489 -0.03230 41 1PZ 0.22892 0.15143 -0.08844 0.17817 0.08673 42 10 H 1S 0.05070 -0.04604 -0.02515 0.13926 0.04937 43 11 H 1S 0.01959 0.23748 0.01726 -0.17205 -0.02072 44 12 H 1S -0.06655 -0.01357 0.04390 0.24682 0.05704 45 13 C 1S -0.01310 -0.05461 -0.01165 -0.02088 -0.01032 46 1PX 0.09837 -0.16789 -0.10479 -0.05107 -0.03002 47 1PY -0.10083 0.12039 0.04582 -0.17560 -0.06270 48 1PZ 0.01522 0.19118 -0.02759 -0.00377 0.00906 49 14 C 1S 0.00245 0.03785 0.02883 -0.02395 -0.01988 50 1PX 0.18274 0.15958 0.14545 -0.05425 0.04850 51 1PY 0.14396 -0.09793 0.07638 0.13260 0.01237 52 1PZ -0.00638 -0.21878 0.17714 -0.08409 -0.15184 53 15 H 1S -0.07575 0.03089 0.05148 0.24621 0.06160 54 16 H 1S 0.04230 -0.24987 -0.07405 -0.12847 -0.06258 55 17 H 1S 0.10695 0.05579 0.00494 0.12881 0.06986 56 18 H 1S -0.10203 0.16652 0.05003 -0.10169 -0.02818 57 19 H 1S -0.11054 -0.18918 0.02601 -0.05174 -0.11264 26 27 28 29 30 O O O O V Eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 -0.03547 1 1 S 1S -0.12812 -0.12402 0.40072 0.22282 0.06946 2 1PX 0.05684 0.10182 -0.09568 -0.19452 -0.18859 3 1PY 0.01821 -0.02371 -0.07411 0.03698 -0.04988 4 1PZ -0.07160 -0.01438 0.26014 0.00792 -0.01130 5 1D 0 -0.08090 -0.00553 0.11082 0.00103 -0.01037 6 1D+1 -0.02486 0.01594 -0.00137 -0.03539 -0.03053 7 1D-1 0.07670 0.08468 -0.10780 -0.06422 0.00148 8 1D+2 -0.11435 -0.04958 0.22886 0.08448 0.05578 9 1D-2 0.00828 0.06149 0.01234 -0.02909 0.02780 10 2 O 1S -0.01921 0.04050 0.03106 -0.05283 0.04914 11 1PX 0.04157 0.20511 0.26775 0.04678 0.20260 12 1PY -0.17925 -0.08982 0.29794 0.10175 0.02077 13 1PZ 0.25912 0.25076 -0.12160 -0.05772 0.10052 14 3 O 1S -0.02271 -0.01576 0.01665 0.00309 -0.01201 15 1PX 0.05401 -0.20829 0.11614 0.22847 0.11351 16 1PY 0.02679 0.14325 -0.12539 -0.15799 -0.02212 17 1PZ 0.29364 -0.00910 -0.38175 -0.00881 -0.01153 18 4 C 1S 0.00449 0.00096 0.00158 0.00369 0.00034 19 1PX -0.10421 -0.22122 -0.05855 -0.13554 0.19446 20 1PY -0.01523 -0.09220 -0.02298 -0.05191 0.08140 21 1PZ -0.09664 -0.35669 -0.08181 -0.18458 0.29680 22 5 C 1S -0.02149 0.00095 -0.00417 -0.01102 -0.00904 23 1PX 0.10364 -0.25592 0.05767 -0.15896 -0.13981 24 1PY -0.01866 -0.10341 0.01744 -0.07859 -0.07091 25 1PZ 0.06160 -0.37368 0.07680 -0.27846 -0.23028 26 6 C 1S 0.01648 0.01242 0.00862 0.00430 0.01239 27 1PX 0.15790 0.01323 0.13215 0.05251 -0.17927 28 1PY 0.11686 0.02547 0.05733 0.01487 -0.04833 29 1PZ 0.35684 -0.01759 0.22625 0.14555 -0.30016 30 7 C 1S 0.01277 0.00725 0.00845 0.00244 0.00354 31 1PX 0.01353 0.20923 0.16356 -0.11139 -0.03913 32 1PY -0.03587 0.09705 0.08302 -0.06927 -0.03798 33 1PZ 0.01098 0.37560 0.25462 -0.17905 -0.05791 34 8 C 1S 0.00056 -0.01733 -0.00363 0.00972 -0.01193 35 1PX -0.20839 0.19960 -0.07474 0.14287 -0.16009 36 1PY -0.07387 0.07076 -0.03707 0.07147 -0.07343 37 1PZ -0.28640 0.22079 -0.12066 0.24813 -0.27247 38 9 C 1S 0.00268 0.00275 0.00185 -0.00172 0.00091 39 1PX -0.21285 0.00193 -0.16260 0.16602 0.09777 40 1PY -0.10765 0.01224 -0.06423 0.06270 0.04282 41 1PZ -0.34338 0.03992 -0.24059 0.23765 0.15013 42 10 H 1S 0.05507 0.00597 -0.00530 0.01737 0.00935 43 11 H 1S -0.02954 0.00573 -0.00168 -0.00650 -0.00267 44 12 H 1S 0.00654 0.00870 -0.00154 -0.00515 0.00700 45 13 C 1S -0.03817 0.00159 -0.02783 -0.05731 -0.04035 46 1PX 0.29365 -0.01889 0.01806 0.28191 0.21123 47 1PY -0.04296 0.00252 -0.02823 -0.00189 0.01413 48 1PZ 0.38785 0.01225 -0.03835 0.39109 0.30781 49 14 C 1S -0.00846 -0.02846 -0.02553 0.01566 -0.03005 50 1PX -0.01662 0.21313 0.10206 -0.24958 0.32518 51 1PY 0.02209 0.14209 0.05460 -0.16344 0.20195 52 1PZ -0.03391 0.10946 0.07720 -0.25139 0.33666 53 15 H 1S 0.00693 0.00635 -0.00269 0.00190 0.00493 54 16 H 1S 0.01170 -0.01741 -0.00076 0.00583 -0.00292 55 17 H 1S 0.02582 0.05520 0.00131 -0.01468 -0.00333 56 18 H 1S -0.02402 0.00904 -0.06032 0.00558 0.03855 57 19 H 1S -0.01370 -0.08125 -0.03796 0.01145 -0.01290 31 32 33 34 35 V V V V V Eigenvalues -- -0.00813 0.02267 0.03184 0.04512 0.09321 1 1 S 1S 0.04106 -0.17549 0.02147 -0.07276 0.00052 2 1PX 0.60122 -0.42771 0.02322 0.01989 -0.03219 3 1PY -0.12416 -0.12776 -0.08785 -0.06522 -0.15906 4 1PZ 0.32409 0.43626 0.12970 0.44794 -0.15161 5 1D 0 0.05868 -0.00706 0.00178 0.01403 -0.02370 6 1D+1 0.03528 -0.08699 -0.01916 -0.05619 0.02731 7 1D-1 -0.01615 0.06038 0.00059 0.03996 -0.06531 8 1D+2 -0.02527 -0.12330 0.00462 -0.10653 0.01396 9 1D-2 0.01008 0.02508 0.02143 0.00041 0.03662 10 2 O 1S 0.01286 0.09999 0.04087 0.02254 0.04703 11 1PX -0.26868 0.13188 0.02213 -0.08278 0.00357 12 1PY 0.06696 -0.29561 -0.01179 -0.14237 -0.04231 13 1PZ -0.12898 -0.15764 -0.00559 -0.20512 0.09268 14 3 O 1S -0.00656 0.09224 -0.00042 0.07023 -0.05575 15 1PX -0.30379 0.15167 -0.00935 -0.05154 0.04885 16 1PY 0.03319 0.35065 0.03490 0.22899 -0.06983 17 1PZ -0.17772 0.00490 -0.05488 -0.04850 -0.05507 18 4 C 1S -0.00101 -0.00009 -0.00204 0.00244 0.00569 19 1PX -0.02217 -0.10032 -0.14854 0.21043 0.18657 20 1PY -0.01015 -0.04314 -0.06142 0.08904 0.08100 21 1PZ -0.03375 -0.14828 -0.23573 0.32169 0.29079 22 5 C 1S -0.00662 -0.00194 -0.00828 -0.00243 -0.00428 23 1PX -0.05906 0.01753 0.25220 -0.11394 -0.18810 24 1PY -0.03438 0.00232 0.08442 -0.04838 -0.07508 25 1PZ -0.10463 0.02240 0.36253 -0.17600 -0.28383 26 6 C 1S -0.00390 0.02479 0.00338 -0.02122 0.03616 27 1PX 0.14021 0.11885 -0.15315 -0.10778 0.19566 28 1PY 0.05251 0.05459 -0.05223 -0.06357 0.10296 29 1PZ 0.18627 0.21955 -0.28381 -0.17782 0.33794 30 7 C 1S -0.00757 -0.01521 -0.00806 0.02058 -0.03407 31 1PX -0.12981 -0.10268 -0.16426 0.12416 -0.19252 32 1PY -0.05619 -0.05368 -0.09456 0.05247 -0.08692 33 1PZ -0.19845 -0.16519 -0.26935 0.21021 -0.32664 34 8 C 1S -0.00198 0.00448 -0.00980 0.00286 0.00323 35 1PX -0.08954 -0.06749 0.26140 0.09761 0.19295 36 1PY -0.03869 -0.02724 0.10683 0.04221 0.08321 37 1PZ -0.13882 -0.08713 0.35874 0.15051 0.28947 38 9 C 1S 0.00140 0.00110 -0.00080 -0.00277 -0.00386 39 1PX 0.13518 0.12000 -0.13820 -0.19242 -0.18863 40 1PY 0.05653 0.04822 -0.06165 -0.08084 -0.07835 41 1PZ 0.20569 0.18190 -0.21083 -0.29365 -0.28919 42 10 H 1S -0.00954 -0.00748 0.00117 -0.01249 0.00426 43 11 H 1S -0.00125 -0.00063 -0.00298 -0.00199 -0.00171 44 12 H 1S 0.00157 -0.00076 0.00297 -0.00167 0.00680 45 13 C 1S -0.05024 0.01459 -0.03754 -0.04601 0.02521 46 1PX 0.09938 -0.10402 0.16910 0.15403 -0.14512 47 1PY -0.00824 -0.00802 0.00564 -0.00337 0.00485 48 1PZ 0.14304 -0.16407 0.22972 0.19301 -0.16375 49 14 C 1S 0.00154 0.01107 -0.00548 0.01871 0.00569 50 1PX 0.10628 0.07105 0.21395 -0.21091 0.15294 51 1PY 0.06368 0.04328 0.12381 -0.12083 0.08023 52 1PZ 0.12111 0.08829 0.21803 -0.20423 0.13983 53 15 H 1S 0.00026 -0.00037 0.00188 0.00144 -0.00711 54 16 H 1S -0.00122 0.00095 -0.00417 0.00197 0.00185 55 17 H 1S -0.01026 -0.00656 -0.01345 0.01726 -0.02411 56 18 H 1S -0.04458 -0.02866 0.01932 0.00363 -0.02971 57 19 H 1S 0.02329 0.01797 0.00981 0.00286 0.01668 36 37 38 39 40 V V V V V Eigenvalues -- 0.10420 0.14092 0.14311 0.15865 0.16928 1 1 S 1S 0.00721 -0.00152 -0.00078 0.00155 0.00134 2 1PX 0.01031 -0.00643 -0.00207 0.00261 0.00351 3 1PY 0.70659 -0.01080 -0.00278 -0.00338 0.00225 4 1PZ 0.16312 0.00497 -0.00804 0.00219 -0.00164 5 1D 0 0.12293 -0.00577 -0.00023 -0.00167 0.00185 6 1D+1 -0.03167 -0.00079 0.00168 -0.00326 -0.00197 7 1D-1 0.24991 -0.00288 -0.00310 -0.00173 -0.00005 8 1D+2 0.07018 -0.00420 -0.00197 -0.00373 -0.00086 9 1D-2 -0.14535 0.00438 -0.00117 0.00056 -0.00201 10 2 O 1S -0.16451 0.00125 0.00064 -0.00075 -0.00078 11 1PX 0.15169 -0.00095 0.00124 -0.00438 -0.00106 12 1PY 0.28832 -0.01019 -0.00343 -0.00160 0.00251 13 1PZ -0.14129 -0.00365 0.00158 -0.00132 0.00138 14 3 O 1S 0.16927 -0.00086 -0.00160 -0.00077 -0.00029 15 1PX -0.11594 0.00400 0.00197 0.00068 -0.00113 16 1PY 0.11664 0.00288 -0.00237 -0.00098 -0.00185 17 1PZ 0.29300 -0.00394 -0.00040 -0.00251 -0.00006 18 4 C 1S 0.00068 0.06623 -0.02308 -0.17004 0.16971 19 1PX 0.03523 0.07484 0.11460 -0.04586 0.16714 20 1PY 0.01561 0.22721 -0.06831 -0.33916 0.31229 21 1PZ 0.05091 -0.11621 -0.05092 0.12182 -0.19645 22 5 C 1S -0.00214 0.05523 -0.17346 -0.11807 -0.14735 23 1PX -0.03362 -0.00684 0.30463 0.10510 0.28257 24 1PY -0.01598 0.15997 -0.29380 -0.16943 -0.15205 25 1PZ -0.05660 -0.03383 -0.13268 -0.01899 -0.14177 26 6 C 1S 0.01245 0.11936 0.14082 0.42699 0.23705 27 1PX 0.05198 0.04962 0.34549 0.12279 0.13699 28 1PY 0.03114 0.47007 -0.27455 0.17305 -0.21447 29 1PZ 0.07232 -0.15648 -0.12485 -0.15340 -0.04135 30 7 C 1S -0.01690 -0.05894 0.09481 -0.35237 -0.16149 31 1PX -0.05425 0.21678 0.33500 -0.10568 -0.22112 32 1PY -0.02659 0.43058 -0.09492 0.33761 -0.00220 33 1PZ -0.11274 -0.24825 -0.17331 0.00381 0.15069 34 8 C 1S -0.00248 -0.10990 -0.14094 0.12574 0.13903 35 1PX 0.04967 0.15480 0.30729 -0.16265 -0.29307 36 1PY 0.01990 0.14353 -0.03280 -0.05027 0.14350 37 1PZ 0.06270 -0.15677 -0.20632 0.11831 0.15467 38 9 C 1S -0.00117 -0.05682 0.00979 0.18094 -0.13106 39 1PX -0.03587 0.03984 0.09451 -0.09721 -0.03370 40 1PY -0.01498 0.24185 -0.10943 -0.30812 0.41395 41 1PZ -0.05699 -0.08428 -0.02819 0.15092 -0.09154 42 10 H 1S 0.02147 0.14548 -0.05882 0.09317 -0.05111 43 11 H 1S -0.00103 0.05683 -0.17095 -0.07458 -0.07708 44 12 H 1S 0.00359 0.18396 -0.02543 -0.04314 0.12129 45 13 C 1S -0.00100 0.02884 0.06464 -0.10259 -0.06587 46 1PX -0.02002 0.08693 0.13142 -0.08398 -0.05462 47 1PY -0.01284 0.08907 -0.04140 0.01006 -0.07389 48 1PZ -0.03668 -0.02684 -0.11080 0.05509 0.01519 49 14 C 1S -0.01123 -0.03452 0.10053 0.04833 0.02270 50 1PX 0.11078 -0.03759 0.14701 -0.02452 -0.04121 51 1PY 0.05888 0.10116 -0.13039 0.04342 0.00118 52 1PZ 0.09800 -0.09219 -0.08762 -0.03711 0.04914 53 15 H 1S -0.00297 -0.18691 0.03161 0.02036 -0.17156 54 16 H 1S -0.00151 -0.10073 -0.13695 0.08154 0.04778 55 17 H 1S -0.02007 -0.15602 -0.04235 -0.12286 0.02153 56 18 H 1S -0.02010 -0.06528 0.14942 0.00642 0.10038 57 19 H 1S -0.00360 0.11420 0.11379 -0.02935 -0.10498 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18732 0.19370 0.20681 0.20817 1 1 S 1S -0.00352 -0.00170 0.00156 -0.00137 -0.00062 2 1PX -0.01085 -0.00880 -0.00007 -0.00321 0.00424 3 1PY -0.00402 0.00199 0.00271 -0.00100 -0.00161 4 1PZ -0.00388 -0.00381 0.00128 -0.00079 -0.00019 5 1D 0 -0.00601 -0.00261 0.00169 -0.00329 -0.00206 6 1D+1 0.01023 0.00236 -0.00162 0.00380 -0.00786 7 1D-1 0.00156 0.00238 0.00062 0.00224 -0.00135 8 1D+2 0.00427 0.00324 -0.00087 0.00122 0.00205 9 1D-2 -0.00264 0.00332 0.00234 0.00018 0.00105 10 2 O 1S 0.00220 -0.00057 -0.00037 0.00084 -0.00127 11 1PX -0.00794 0.01165 0.00477 -0.00097 0.00519 12 1PY -0.00205 -0.00323 0.00013 -0.00118 0.00079 13 1PZ 0.00045 0.00102 0.00210 0.00018 -0.00328 14 3 O 1S -0.00031 0.00050 0.00063 -0.00019 -0.00055 15 1PX 0.00340 0.00277 0.00093 0.00054 -0.00292 16 1PY 0.00157 0.00093 0.00004 0.00084 -0.00063 17 1PZ 0.00097 0.00206 0.00100 -0.00061 -0.00186 18 4 C 1S -0.23125 -0.15208 -0.03388 0.45055 0.01954 19 1PX 0.19473 -0.00310 0.32820 -0.11299 0.06976 20 1PY 0.02125 -0.05327 -0.13548 -0.12059 0.00703 21 1PZ -0.12879 0.02453 -0.17642 0.10352 -0.04831 22 5 C 1S 0.17967 0.02208 0.27255 -0.21819 0.04260 23 1PX 0.14256 0.05872 0.15242 -0.29259 -0.01067 24 1PY 0.17567 -0.07355 0.04068 -0.10421 0.14918 25 1PZ -0.14894 -0.03242 -0.11122 0.21633 -0.03406 26 6 C 1S -0.30747 -0.18676 0.04010 -0.12130 -0.06428 27 1PX 0.26317 0.28055 -0.12250 0.20191 -0.06567 28 1PY 0.15358 -0.07105 -0.04141 0.04596 0.10556 29 1PZ -0.17107 -0.10915 0.08075 -0.11625 0.03426 30 7 C 1S -0.26514 0.32850 0.21313 0.05071 -0.07843 31 1PX -0.05580 -0.27094 -0.17426 -0.08587 -0.13819 32 1PY -0.12077 0.20756 0.16279 0.07662 0.00140 33 1PZ 0.07742 0.06155 0.03818 0.01421 0.10749 34 8 C 1S 0.16526 -0.21588 0.23293 0.22535 0.19105 35 1PX -0.08923 -0.10841 0.14486 0.13043 0.01673 36 1PY -0.16877 0.15337 -0.11869 -0.02940 -0.21898 37 1PZ 0.10977 0.04471 -0.05729 -0.07634 0.04995 38 9 C 1S -0.08930 0.24755 0.00720 -0.26463 -0.20988 39 1PX 0.06585 -0.18983 0.28312 0.03688 0.08696 40 1PY -0.11813 0.07830 -0.15715 -0.06197 -0.10800 41 1PZ -0.01273 0.09409 -0.14576 -0.00465 -0.02543 42 10 H 1S 0.15244 -0.01736 -0.02452 0.10340 -0.17021 43 11 H 1S 0.04626 0.09915 -0.31718 -0.32885 -0.06437 44 12 H 1S 0.10682 -0.07507 -0.11418 -0.05003 0.10852 45 13 C 1S 0.21990 0.11679 -0.00820 0.04262 -0.11740 46 1PX 0.32510 0.27297 -0.13125 0.19559 0.12355 47 1PY 0.19490 -0.02761 0.01380 0.07215 -0.32877 48 1PZ -0.18316 -0.18477 0.09202 -0.13518 -0.10556 49 14 C 1S 0.16160 -0.30267 -0.12934 0.01310 -0.13584 50 1PX 0.04079 -0.20957 -0.21609 -0.13866 0.23534 51 1PY -0.17252 0.30853 0.19112 0.05908 0.14354 52 1PZ 0.08101 0.01672 0.09494 0.10316 -0.30554 53 15 H 1S 0.08357 0.07006 -0.11632 -0.18952 0.05287 54 16 H 1S 0.02476 -0.00715 -0.31027 0.19374 0.09503 55 17 H 1S 0.06983 -0.00546 0.01795 0.01853 -0.18504 56 18 H 1S -0.05905 0.16759 -0.11008 0.08912 0.39049 57 19 H 1S -0.17376 0.07009 -0.10636 -0.17614 0.42267 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22319 0.22497 1 1 S 1S -0.00184 -0.00054 -0.00261 -0.00039 0.00116 2 1PX 0.00172 0.00018 -0.00496 -0.00232 -0.00453 3 1PY -0.00151 0.00046 -0.00459 -0.00034 0.00472 4 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00147 5 1D 0 0.00107 0.00296 0.00116 0.00331 0.00222 6 1D+1 -0.00426 -0.00227 0.00544 0.00178 0.00333 7 1D-1 -0.00073 0.00052 0.00159 0.00138 -0.00156 8 1D+2 0.00744 0.00177 0.00587 0.00171 0.00014 9 1D-2 0.00051 0.00314 0.00948 0.00642 -0.00379 10 2 O 1S -0.00284 -0.00206 0.00012 -0.00017 -0.00045 11 1PX -0.00073 0.00177 0.00199 0.00439 0.00380 12 1PY 0.00225 0.00027 -0.00225 -0.00105 -0.00072 13 1PZ -0.00568 -0.00242 -0.00309 -0.00014 0.00283 14 3 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 15 1PX -0.00205 -0.00034 0.00319 0.00187 0.00165 16 1PY -0.00001 0.00021 0.00093 0.00008 0.00030 17 1PZ 0.00014 0.00030 0.00091 0.00085 0.00395 18 4 C 1S -0.04396 0.08809 0.15116 -0.23701 -0.05272 19 1PX -0.00942 0.02617 0.15500 -0.18146 0.23485 20 1PY -0.06430 -0.00180 -0.10133 0.21895 -0.20399 21 1PZ 0.02527 -0.01803 -0.07556 0.05978 -0.09848 22 5 C 1S 0.07173 -0.21045 0.09606 -0.12074 0.05003 23 1PX -0.03635 0.06331 -0.02095 0.13906 0.09476 24 1PY -0.00752 0.15775 -0.09712 -0.04128 0.19617 25 1PZ 0.02233 -0.08072 0.04305 -0.07732 -0.11301 26 6 C 1S 0.01193 0.12229 -0.05329 0.05867 -0.03700 27 1PX -0.02034 -0.01573 0.01032 0.04517 -0.03668 28 1PY 0.11416 -0.04311 -0.08763 -0.21349 0.01959 29 1PZ -0.00016 0.01893 -0.00887 0.01090 0.01372 30 7 C 1S -0.11453 0.08752 -0.03340 0.15169 0.06256 31 1PX 0.02438 -0.02287 -0.04312 -0.11075 0.06899 32 1PY 0.02172 0.20974 -0.09848 0.03903 -0.01984 33 1PZ -0.03490 -0.06944 0.08323 0.05718 -0.04279 34 8 C 1S 0.12914 -0.21357 -0.06220 0.29187 -0.03334 35 1PX -0.01938 0.05468 -0.12046 0.20755 0.06671 36 1PY 0.22804 -0.37506 0.03941 0.00141 0.22499 37 1PZ -0.04762 0.07690 0.06566 -0.13877 -0.10910 38 9 C 1S 0.14964 -0.16089 0.02919 -0.25578 -0.09359 39 1PX 0.03058 -0.00422 -0.09696 0.03479 -0.36174 40 1PY -0.03481 0.02019 0.12848 -0.25004 -0.06232 41 1PZ -0.01318 -0.00375 0.02917 0.04815 0.25712 42 10 H 1S 0.03913 0.10687 0.38011 0.18518 -0.30062 43 11 H 1S 0.00443 -0.08830 -0.26986 0.39071 -0.23456 44 12 H 1S -0.07942 0.32912 -0.17781 0.09401 0.18255 45 13 C 1S -0.13405 -0.10117 -0.03370 -0.03444 0.22575 46 1PX 0.08112 -0.06151 -0.03061 -0.06834 -0.08659 47 1PY -0.11154 0.06496 0.39438 0.21543 -0.11318 48 1PZ -0.08038 0.01888 0.01466 0.03267 0.11232 49 14 C 1S -0.32004 -0.27220 -0.17453 -0.16224 -0.02776 50 1PX 0.09118 -0.10676 0.24399 -0.00829 0.00084 51 1PY -0.39169 -0.12549 -0.00545 0.08564 -0.04323 52 1PZ 0.13536 0.15544 -0.23611 -0.04562 0.02114 53 15 H 1S -0.30739 0.45544 0.04404 -0.27132 -0.19296 54 16 H 1S -0.13373 0.11465 0.05520 0.20227 0.44781 55 17 H 1S 0.58375 0.35048 -0.01260 0.03711 0.06205 56 18 H 1S 0.21851 -0.01513 -0.29578 -0.16502 -0.16786 57 19 H 1S 0.16231 0.01993 0.43432 0.13925 0.02278 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28459 0.29402 0.30006 1 1 S 1S -0.00098 0.00069 -0.11266 -0.00197 -0.07728 2 1PX -0.00001 -0.01394 0.00623 -0.04044 -0.02240 3 1PY -0.00075 0.00729 -0.00365 0.00546 -0.02697 4 1PZ -0.00008 -0.00516 0.00995 -0.01399 0.06724 5 1D 0 0.00040 0.00254 0.47524 0.72220 -0.23503 6 1D+1 0.00201 0.01268 -0.42610 0.50136 0.65162 7 1D-1 0.00155 -0.00171 -0.40614 -0.21803 -0.10895 8 1D+2 0.00052 0.00421 0.55135 -0.40275 0.51241 9 1D-2 0.00149 -0.00482 0.00962 -0.05319 -0.42942 10 2 O 1S 0.00081 -0.00128 0.06209 0.00323 0.05331 11 1PX -0.00051 0.00771 -0.08304 0.04255 0.00638 12 1PY -0.00024 -0.00325 -0.17071 -0.01520 -0.15378 13 1PZ -0.00020 0.00425 0.11898 0.03331 0.01169 14 3 O 1S -0.00032 0.00243 0.06195 0.00272 0.04894 15 1PX -0.00052 0.00564 -0.10584 0.07093 -0.04422 16 1PY 0.00031 0.00094 0.06575 -0.01461 0.11426 17 1PZ -0.00066 0.00869 0.19191 0.05078 0.06027 18 4 C 1S 0.04157 0.09339 0.00026 -0.00010 -0.00050 19 1PX -0.07993 -0.14223 -0.00021 0.00031 0.00029 20 1PY -0.23704 0.05183 -0.00012 -0.00019 0.00050 21 1PZ 0.11531 0.07870 0.00009 -0.00025 -0.00010 22 5 C 1S -0.35449 -0.12964 -0.00018 0.00137 -0.00020 23 1PX -0.01045 -0.08131 -0.00016 0.00038 0.00115 24 1PY 0.35772 -0.09003 0.00009 0.00134 -0.00084 25 1PZ -0.08366 0.07784 0.00071 0.00178 -0.00136 26 6 C 1S -0.08247 -0.00731 -0.00134 0.00081 0.00464 27 1PX 0.00144 0.19979 0.00016 -0.00922 -0.00387 28 1PY -0.13869 0.05871 0.00030 0.00093 -0.00264 29 1PZ 0.03089 -0.15315 -0.00415 -0.00997 0.00264 30 7 C 1S 0.03133 -0.09642 0.00032 -0.00037 0.00279 31 1PX -0.04565 -0.10049 0.00181 -0.00140 0.00146 32 1PY -0.13447 0.08066 0.00183 -0.00043 0.00211 33 1PZ 0.07604 0.05049 0.00299 -0.00070 0.00022 34 8 C 1S 0.05890 0.08132 -0.00019 0.00030 -0.00093 35 1PX -0.07717 -0.05580 -0.00045 -0.00032 0.00102 36 1PY 0.18408 -0.10207 -0.00023 -0.00008 -0.00029 37 1PZ -0.00230 0.06683 -0.00037 0.00041 -0.00106 38 9 C 1S 0.29385 0.02702 0.00010 0.00009 -0.00035 39 1PX 0.10218 0.17370 -0.00004 -0.00007 -0.00011 40 1PY -0.03670 0.01323 0.00009 -0.00003 -0.00006 41 1PZ -0.05844 -0.11878 -0.00011 -0.00014 0.00051 42 10 H 1S 0.09220 -0.44222 0.00070 0.00304 0.00267 43 11 H 1S -0.10493 0.05569 -0.00007 -0.00014 0.00029 44 12 H 1S 0.54491 0.00358 0.00009 -0.00057 -0.00023 45 13 C 1S -0.03407 0.49649 0.00251 -0.01531 -0.02164 46 1PX 0.01153 -0.06923 0.00425 0.02666 0.01338 47 1PY 0.09833 -0.07388 0.00279 -0.00331 -0.00390 48 1PZ -0.02210 0.15952 -0.00077 0.02031 0.03083 49 14 C 1S 0.04868 -0.16101 0.00775 -0.00195 0.00291 50 1PX 0.04146 0.07921 -0.01338 0.00480 -0.00951 51 1PY 0.06221 -0.05345 -0.00260 0.00313 0.00071 52 1PZ -0.06622 -0.05633 -0.01229 0.00351 -0.00694 53 15 H 1S -0.15920 0.04135 0.00035 0.00000 0.00032 54 16 H 1S -0.29201 -0.18611 -0.00008 -0.00006 0.00037 55 17 H 1S -0.10252 0.10525 -0.00095 -0.00006 -0.00051 56 18 H 1S -0.02275 -0.38523 -0.00162 0.00433 0.00679 57 19 H 1S 0.03141 0.20941 -0.00228 -0.00070 0.00206 56 57 V V Eigenvalues -- 0.30522 0.33599 1 1 S 1S -0.02456 0.01349 2 1PX -0.00695 0.00005 3 1PY 0.00354 -0.20606 4 1PZ 0.01747 -0.06903 5 1D 0 0.12214 0.35690 6 1D+1 0.32314 -0.12095 7 1D-1 0.34369 0.72226 8 1D+2 0.34757 0.14946 9 1D-2 0.77300 -0.38912 10 2 O 1S 0.01358 0.08222 11 1PX -0.13165 -0.01008 12 1PY -0.02254 -0.19442 13 1PZ -0.05268 -0.04866 14 3 O 1S 0.01749 -0.10319 15 1PX 0.11241 0.00855 16 1PY 0.01226 -0.22139 17 1PZ 0.09102 -0.08837 18 4 C 1S -0.00029 -0.00014 19 1PX 0.00025 0.00016 20 1PY 0.00018 0.00002 21 1PZ -0.00003 -0.00015 22 5 C 1S -0.00013 0.00050 23 1PX 0.00075 0.00029 24 1PY -0.00034 0.00014 25 1PZ -0.00039 0.00043 26 6 C 1S 0.00220 0.00024 27 1PX -0.00089 -0.00078 28 1PY 0.00006 0.00125 29 1PZ 0.00104 -0.00049 30 7 C 1S -0.00064 0.00109 31 1PX 0.00328 0.00084 32 1PY 0.00131 0.00188 33 1PZ 0.00161 0.00237 34 8 C 1S -0.00058 0.00003 35 1PX -0.00008 -0.00006 36 1PY 0.00001 -0.00010 37 1PZ -0.00016 -0.00013 38 9 C 1S 0.00011 -0.00004 39 1PX -0.00028 -0.00005 40 1PY 0.00011 -0.00004 41 1PZ -0.00003 -0.00003 42 10 H 1S -0.00524 -0.00064 43 11 H 1S 0.00010 0.00000 44 12 H 1S -0.00014 -0.00050 45 13 C 1S -0.00463 0.00126 46 1PX 0.00422 -0.00029 47 1PY -0.01422 0.00005 48 1PZ 0.00883 -0.00032 49 14 C 1S 0.01056 0.00607 50 1PX -0.01762 -0.01730 51 1PY -0.00970 -0.00629 52 1PZ -0.01286 -0.01248 53 15 H 1S 0.00044 0.00010 54 16 H 1S 0.00005 0.00002 55 17 H 1S -0.00105 0.00148 56 18 H 1S 0.00295 -0.00096 57 19 H 1S -0.00167 0.00664 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.87478 2 1PX -0.17421 0.83039 3 1PY -0.04281 0.00241 0.77143 4 1PZ 0.20075 -0.05603 -0.03130 0.85480 5 1D 0 0.06426 -0.04174 -0.03851 -0.00503 0.07088 6 1D+1 -0.01021 -0.04241 0.00053 0.03344 -0.00069 7 1D-1 -0.08722 0.04791 -0.06833 -0.07513 -0.01266 8 1D+2 0.14930 -0.06200 -0.04491 0.11829 0.09567 9 1D-2 -0.01055 0.01129 0.04446 0.00005 -0.00812 10 2 O 1S 0.05177 0.09434 0.32837 -0.05477 -0.05774 11 1PX 0.00125 0.51490 -0.23719 0.08903 0.06239 12 1PY -0.19468 -0.33469 -0.58795 0.23628 0.17559 13 1PZ -0.05896 0.07662 0.12035 0.47506 -0.04826 14 3 O 1S 0.06760 0.07437 -0.26680 -0.23402 -0.01487 15 1PX 0.03186 0.55294 0.14449 0.17577 0.01629 16 1PY 0.19265 0.23752 -0.13989 -0.64950 0.12947 17 1PZ 0.06864 0.21443 -0.52483 0.03034 -0.23910 18 4 C 1S 0.00047 -0.00029 -0.00002 -0.00053 -0.00034 19 1PX -0.02374 0.02633 0.00123 0.00302 0.00109 20 1PY -0.01007 0.01093 0.00071 0.00063 0.00029 21 1PZ -0.03486 0.03995 0.00256 0.00187 0.00065 22 5 C 1S 0.00148 0.00450 -0.00120 0.00604 0.00195 23 1PX 0.00296 0.01491 -0.00638 0.01592 0.00340 24 1PY 0.00471 0.01163 -0.00576 0.01639 0.00370 25 1PZ 0.00833 0.03038 -0.01351 0.03701 0.00856 26 6 C 1S -0.00047 0.02079 0.00125 0.00103 -0.00275 27 1PX 0.04783 -0.09398 -0.00273 -0.00796 -0.00061 28 1PY 0.01525 -0.01722 0.00494 -0.00017 -0.00060 29 1PZ 0.08590 -0.12178 0.00030 -0.01195 -0.00627 30 7 C 1S -0.00136 -0.00251 0.00261 -0.00089 -0.00074 31 1PX 0.00750 0.04259 -0.05103 0.06290 0.01552 32 1PY 0.00315 0.01069 -0.02406 0.03542 0.00866 33 1PZ 0.01103 0.06008 -0.06664 0.09291 0.02119 34 8 C 1S 0.00352 0.00064 0.00110 -0.00135 0.00000 35 1PX 0.00848 -0.01315 -0.00205 0.00121 0.00088 36 1PY 0.00504 -0.00558 -0.00045 -0.00043 0.00040 37 1PZ 0.02339 -0.01701 -0.00095 -0.00091 0.00154 38 9 C 1S -0.00030 -0.00014 -0.00007 0.00029 -0.00001 39 1PX -0.00372 -0.02043 0.01651 -0.02694 -0.00585 40 1PY -0.00202 -0.00853 0.00648 -0.00985 -0.00228 41 1PZ -0.00670 -0.03128 0.02490 -0.03997 -0.00886 42 10 H 1S 0.00025 0.00517 -0.01605 0.01196 -0.00095 43 11 H 1S 0.00024 0.00076 -0.00052 0.00165 0.00043 44 12 H 1S -0.00078 0.00230 0.00003 0.00005 0.00012 45 13 C 1S 0.00719 0.08621 -0.02479 0.08996 0.01896 46 1PX -0.04955 -0.13801 0.05855 -0.18385 -0.04271 47 1PY -0.00150 0.01879 0.02597 0.02041 0.00924 48 1PZ -0.09192 -0.22357 0.08457 -0.21973 -0.04026 49 14 C 1S 0.01169 -0.01065 0.02513 -0.02262 -0.00349 50 1PX -0.07355 0.06068 -0.02416 0.02361 -0.00220 51 1PY -0.04439 0.04107 -0.00832 0.00311 -0.00270 52 1PZ -0.07140 0.06097 -0.00674 -0.01212 -0.00446 53 15 H 1S -0.00044 0.00037 0.00068 -0.00110 -0.00022 54 16 H 1S 0.00096 0.00041 0.00010 -0.00030 -0.00001 55 17 H 1S 0.00404 0.00707 0.01108 0.00285 -0.00212 56 18 H 1S -0.00990 0.02304 0.01307 0.04236 0.01324 57 19 H 1S 0.00875 -0.01089 0.02903 -0.02566 -0.00407 6 7 8 9 10 6 1D+1 0.01593 7 1D-1 0.00267 0.12717 8 1D+2 -0.00714 -0.08186 0.18495 9 1D-2 0.02259 -0.00369 -0.01162 0.07815 10 2 O 1S 0.00184 0.01007 -0.10843 0.02689 1.88458 11 1PX 0.01605 -0.03642 0.17079 0.23763 0.02680 12 1PY -0.01284 0.01703 0.26599 -0.14690 0.23190 13 1PZ 0.02536 0.33392 -0.14812 0.01251 -0.02737 14 3 O 1S -0.01264 0.09039 -0.08110 -0.01676 0.04429 15 1PX -0.13602 -0.11428 0.15182 -0.24021 -0.06041 16 1PY -0.04422 0.25632 -0.01909 -0.07567 -0.02123 17 1PZ -0.01975 0.10024 -0.32538 -0.06033 0.09449 18 4 C 1S 0.00014 -0.00012 0.00034 -0.00021 -0.00009 19 1PX 0.00549 0.00172 -0.01154 -0.00291 -0.00228 20 1PY 0.00249 0.00070 -0.00471 -0.00138 -0.00112 21 1PZ 0.00896 0.00229 -0.01647 -0.00479 -0.00403 22 5 C 1S 0.00018 0.00061 -0.00016 0.00069 0.00124 23 1PX 0.00256 -0.00099 0.00159 0.00127 0.00298 24 1PY 0.00042 -0.00017 0.00055 0.00123 0.00372 25 1PZ 0.00330 -0.00087 0.00202 0.00285 0.00729 26 6 C 1S 0.00497 0.00069 0.00259 -0.00138 -0.00271 27 1PX -0.02549 -0.00374 0.01614 0.00702 0.00564 28 1PY -0.00517 -0.00015 0.00608 0.00250 -0.00047 29 1PZ -0.02726 -0.00546 0.03616 0.00876 0.00525 30 7 C 1S -0.00068 0.00028 -0.00043 -0.00342 -0.00005 31 1PX 0.00400 0.00342 0.01245 0.01467 0.03324 32 1PY 0.00185 0.00333 0.00533 0.00363 0.02165 33 1PZ 0.00584 0.00513 0.01714 0.01749 0.04974 34 8 C 1S -0.00003 -0.00053 0.00167 0.00087 0.00023 35 1PX -0.00195 0.00012 0.00544 0.00139 0.00290 36 1PY -0.00085 -0.00015 0.00315 0.00091 0.00136 37 1PZ -0.00314 -0.00103 0.01303 0.00491 0.00616 38 9 C 1S 0.00013 0.00017 -0.00007 -0.00021 0.00024 39 1PX -0.00193 -0.00110 -0.00384 -0.00447 -0.01155 40 1PY -0.00080 -0.00027 -0.00196 -0.00218 -0.00434 41 1PZ -0.00272 -0.00140 -0.00632 -0.00726 -0.01726 42 10 H 1S 0.00015 -0.00662 -0.00793 -0.00133 0.00535 43 11 H 1S -0.00018 0.00010 -0.00016 0.00015 0.00042 44 12 H 1S 0.00026 0.00013 -0.00053 -0.00017 -0.00042 45 13 C 1S 0.02114 -0.00265 0.00146 -0.00124 0.00553 46 1PX -0.03081 0.00744 -0.01089 -0.00360 -0.02032 47 1PY 0.00584 0.01323 0.00191 0.00195 -0.00703 48 1PZ -0.05026 0.01580 -0.03633 -0.00390 -0.02767 49 14 C 1S -0.00166 -0.00498 0.00039 -0.00200 -0.01139 50 1PX 0.01008 0.00399 -0.03884 -0.00599 -0.02864 51 1PY 0.00697 -0.00033 -0.02657 -0.00381 -0.02296 52 1PZ 0.01092 -0.00744 -0.03674 -0.00662 -0.03816 53 15 H 1S -0.00002 -0.00018 -0.00023 -0.00003 -0.00056 54 16 H 1S -0.00004 -0.00017 0.00045 0.00026 0.00004 55 17 H 1S 0.00049 0.00259 -0.00553 0.00052 0.00261 56 18 H 1S 0.00723 0.00990 -0.01099 -0.00104 -0.00150 57 19 H 1S -0.00027 -0.00514 -0.00270 -0.00490 -0.00464 11 12 13 14 15 11 1PX 1.62491 12 1PY -0.03955 1.42176 13 1PZ -0.05814 -0.02541 1.71419 14 3 O 1S -0.05041 -0.02949 0.09247 1.87481 15 1PX -0.21593 0.14274 -0.08233 0.03756 1.64450 16 1PY -0.05475 0.16833 0.22622 -0.20958 0.00402 17 1PZ -0.13748 -0.10622 -0.01910 -0.15352 -0.01987 18 4 C 1S -0.00040 0.00045 0.00024 -0.00005 0.00048 19 1PX -0.03476 -0.01107 -0.01701 0.00248 -0.02005 20 1PY -0.01512 -0.00444 -0.00712 0.00103 -0.00822 21 1PZ -0.05323 -0.01550 -0.02501 0.00354 -0.02960 22 5 C 1S 0.00193 -0.00024 -0.00032 0.00017 -0.00248 23 1PX 0.00077 0.00257 -0.00248 0.00031 -0.00794 24 1PY 0.00514 0.00037 -0.00072 0.00072 -0.00397 25 1PZ 0.00550 0.00301 -0.00449 0.00109 -0.01406 26 6 C 1S -0.01789 0.00630 -0.00547 -0.00056 -0.01434 27 1PX 0.08628 0.01754 0.03937 -0.00425 0.06222 28 1PY 0.02252 0.00694 0.00960 -0.00028 0.01313 29 1PZ 0.12219 0.03877 0.06148 -0.00749 0.08093 30 7 C 1S -0.00985 0.00624 -0.00128 0.00077 0.00052 31 1PX 0.02890 0.01075 0.01315 -0.00299 -0.02321 32 1PY 0.01555 0.01016 0.00851 -0.00003 -0.00747 33 1PZ 0.04233 0.01883 0.01833 -0.00231 -0.03318 34 8 C 1S 0.00715 0.00166 0.00278 -0.00048 0.00036 35 1PX 0.01862 0.00555 0.00885 -0.00068 0.00837 36 1PY 0.01060 0.00356 0.00519 -0.00053 0.00386 37 1PZ 0.04918 0.01349 0.02141 -0.00253 0.01353 38 9 C 1S -0.00082 0.00016 -0.00014 0.00006 -0.00019 39 1PX -0.01105 -0.00423 -0.00275 0.00030 0.01116 40 1PY -0.00570 -0.00193 -0.00167 0.00037 0.00464 41 1PZ -0.01867 -0.00681 -0.00513 0.00072 0.01666 42 10 H 1S -0.00529 -0.01566 0.00176 -0.00052 -0.00119 43 11 H 1S 0.00070 -0.00024 -0.00014 0.00012 -0.00017 44 12 H 1S -0.00199 -0.00047 -0.00117 0.00030 -0.00007 45 13 C 1S -0.02733 0.00671 -0.03295 0.00455 -0.04213 46 1PX 0.02068 -0.02512 0.03611 -0.00623 0.06754 47 1PY -0.00233 0.00714 -0.01368 0.00836 -0.01192 48 1PZ 0.02780 -0.05281 0.02108 0.00178 0.09569 49 14 C 1S 0.03891 0.02448 0.00832 0.00034 0.00482 50 1PX -0.17741 -0.10675 -0.09363 0.00594 -0.03750 51 1PY -0.11820 -0.04938 -0.06163 0.00286 -0.02489 52 1PZ -0.16989 -0.09127 -0.08992 0.00386 -0.03678 53 15 H 1S -0.00039 -0.00031 -0.00065 0.00001 -0.00014 54 16 H 1S 0.00169 0.00041 0.00058 -0.00015 0.00011 55 17 H 1S 0.00583 0.00635 0.00620 0.00157 -0.00316 56 18 H 1S -0.02364 -0.00633 -0.02035 0.01078 -0.01888 57 19 H 1S -0.00144 0.02005 0.01920 0.00090 0.00678 16 17 18 19 20 16 1PY 1.47308 17 1PZ -0.12105 1.62951 18 4 C 1S -0.00053 0.00026 1.10847 19 1PX 0.01250 0.00169 0.04916 0.99535 20 1PY 0.00504 0.00097 -0.04586 -0.04715 1.00998 21 1PZ 0.01722 0.00349 -0.01861 -0.02842 0.00840 22 5 C 1S 0.00156 -0.00272 0.31386 -0.40921 -0.07357 23 1PX 0.00421 -0.00902 0.40070 -0.13910 -0.01098 24 1PY 0.00400 -0.00708 0.09948 -0.01399 0.13534 25 1PZ 0.00945 -0.01841 -0.28725 0.67175 0.21055 26 6 C 1S -0.00250 -0.00247 -0.00160 0.01290 -0.00771 27 1PX -0.02510 0.00635 0.00000 0.02422 0.01151 28 1PY -0.00746 0.00254 0.00237 -0.01515 0.01181 29 1PZ -0.04753 0.00667 0.00177 0.02271 0.00579 30 7 C 1S 0.00110 0.00203 -0.02497 0.00149 -0.01895 31 1PX 0.01920 -0.03882 -0.01410 -0.04069 -0.03360 32 1PY 0.01400 -0.01769 0.01090 -0.02188 -0.00777 33 1PZ 0.03088 -0.05307 0.00734 -0.05331 -0.00936 34 8 C 1S -0.00241 -0.00035 0.00211 0.00683 -0.00467 35 1PX -0.00189 -0.00312 0.00081 0.01129 -0.01376 36 1PY -0.00184 -0.00147 0.01085 0.01179 0.01922 37 1PZ -0.00935 -0.00663 -0.00362 0.00820 0.01030 38 9 C 1S 0.00041 -0.00004 0.26728 0.07810 0.43894 39 1PX -0.00892 0.01606 -0.09430 0.14229 -0.09070 40 1PY -0.00277 0.00656 -0.43262 -0.09063 -0.52980 41 1PZ -0.01238 0.02443 0.18225 0.17181 0.30737 42 10 H 1S 0.00497 -0.00638 0.00476 -0.00734 0.00024 43 11 H 1S 0.00063 -0.00057 0.57064 0.51599 -0.58347 44 12 H 1S 0.00016 0.00064 -0.01514 0.00912 -0.00467 45 13 C 1S 0.02123 -0.03164 0.02298 -0.01428 0.00158 46 1PX -0.02699 0.06535 0.02729 -0.08980 -0.03188 47 1PY 0.00971 0.00866 0.00059 -0.00816 -0.00128 48 1PZ -0.00586 0.09639 -0.01017 -0.07838 -0.03582 49 14 C 1S -0.01181 0.00887 0.00401 0.00257 0.00221 50 1PX 0.03248 0.00537 0.00462 -0.01866 -0.00592 51 1PY 0.01530 0.00591 -0.00664 -0.01116 -0.00884 52 1PZ 0.01791 0.01607 -0.00044 -0.01546 -0.00682 53 15 H 1S -0.00018 0.00045 0.04822 0.01002 0.06792 54 16 H 1S -0.00068 -0.00016 -0.01806 -0.00110 -0.01916 55 17 H 1S 0.00017 0.00097 -0.00146 -0.00131 -0.00038 56 18 H 1S 0.02371 0.00457 -0.00618 0.00083 -0.00318 57 19 H 1S -0.01132 0.01287 -0.00223 0.00556 -0.00039 21 22 23 24 25 21 1PZ 0.94451 22 5 C 1S 0.29116 1.11259 23 1PX 0.66944 -0.01903 1.01257 24 1PY 0.21132 -0.05912 0.02674 1.06604 25 1PZ 0.39121 0.02939 0.02692 -0.02146 1.05181 26 6 C 1S -0.01149 0.27386 -0.30191 0.36539 0.10984 27 1PX 0.02007 0.29692 -0.14699 0.38073 0.21288 28 1PY 0.01719 -0.34236 0.38073 -0.30285 -0.07776 29 1PZ 0.03948 -0.11711 0.23156 -0.09365 0.22307 30 7 C 1S -0.00552 -0.01122 0.01235 -0.02571 -0.00302 31 1PX -0.04599 -0.00026 0.00937 0.01438 0.00385 32 1PY -0.01322 0.01466 -0.01680 0.03036 0.01248 33 1PZ -0.09694 -0.00786 0.01710 -0.01983 0.01434 34 8 C 1S -0.00004 -0.02102 -0.00112 -0.01416 0.00537 35 1PX 0.01160 0.00362 -0.09568 -0.02487 -0.12038 36 1PY -0.00495 0.01214 -0.03002 -0.01046 -0.05932 37 1PZ 0.02530 -0.00651 -0.11482 -0.05761 -0.19209 38 9 C 1S -0.17105 0.00153 -0.00534 -0.01156 0.00674 39 1PX 0.17228 0.00815 0.00264 -0.00898 -0.01597 40 1PY 0.30410 0.00301 0.01682 0.01549 -0.02036 41 1PZ 0.16822 -0.00491 -0.02545 -0.00280 -0.00857 42 10 H 1S 0.00048 -0.01861 0.01214 -0.01789 -0.00424 43 11 H 1S -0.17869 -0.02028 -0.01547 -0.00809 0.01021 44 12 H 1S -0.00853 0.56855 -0.15583 -0.72468 0.29256 45 13 C 1S 0.03879 -0.02065 0.01700 0.00058 -0.00793 46 1PX -0.06597 -0.02481 0.00706 -0.03171 -0.02748 47 1PY -0.00480 0.02122 -0.00283 0.00106 -0.00146 48 1PZ -0.14627 0.00480 -0.02837 0.00699 -0.02897 49 14 C 1S 0.00682 0.02064 -0.02216 0.02576 0.00318 50 1PX -0.02890 0.02386 -0.00260 0.03995 0.04036 51 1PY -0.01992 -0.02133 0.03418 -0.01728 0.01376 52 1PZ -0.02510 0.00389 0.01847 0.01481 0.03564 53 15 H 1S -0.02656 0.00797 -0.00032 0.00250 -0.00104 54 16 H 1S 0.00554 0.03942 0.04440 0.01101 -0.03067 55 17 H 1S -0.00525 -0.00802 0.00829 -0.01248 -0.00224 56 18 H 1S -0.01711 0.04963 -0.05377 0.04208 0.00459 57 19 H 1S 0.00942 0.00346 -0.00321 0.00466 0.00017 26 27 28 29 30 26 6 C 1S 1.09041 27 1PX 0.01933 0.90026 28 1PY 0.00627 -0.01199 0.93295 29 1PZ 0.01002 -0.04201 -0.00698 0.88484 30 7 C 1S 0.28238 0.09996 0.44065 -0.15310 1.08720 31 1PX -0.07496 0.14948 -0.08008 0.17167 0.01349 32 1PY -0.43075 -0.09649 -0.51100 0.28218 -0.00781 33 1PZ 0.19352 0.18710 0.32964 0.20781 0.01074 34 8 C 1S -0.00903 -0.00522 -0.00984 -0.00032 0.27506 35 1PX 0.01624 0.00163 0.01963 -0.00791 -0.38431 36 1PY 0.01088 -0.01027 0.01416 0.00121 -0.07083 37 1PZ -0.01253 -0.01138 -0.01975 -0.01237 0.29022 38 9 C 1S -0.02481 -0.01501 0.00191 0.01032 -0.00216 39 1PX 0.00838 -0.03232 -0.01490 -0.06261 0.01594 40 1PY 0.00871 -0.00220 -0.03094 -0.02705 -0.00785 41 1PZ -0.01632 -0.06239 -0.02391 -0.08130 -0.00955 42 10 H 1S -0.00419 0.01310 -0.01384 0.01174 0.05008 43 11 H 1S 0.05088 0.04606 -0.05288 -0.01946 0.00595 44 12 H 1S -0.01473 -0.01850 0.00693 0.01220 0.04017 45 13 C 1S 0.31188 -0.44223 -0.10564 0.19355 -0.01392 46 1PX 0.44484 -0.23652 -0.07384 0.63022 -0.01555 47 1PY 0.11069 -0.11804 0.09409 0.10212 -0.02423 48 1PZ -0.22934 0.55325 0.14872 0.40476 0.00944 49 14 C 1S -0.01057 -0.00787 -0.01493 -0.00962 0.31628 50 1PX -0.00707 0.03247 -0.00926 0.05052 0.33831 51 1PY 0.01738 0.03773 0.02066 0.02064 -0.37912 52 1PZ -0.01636 0.02201 -0.00600 0.04081 -0.05195 53 15 H 1S 0.04045 0.01136 0.05575 -0.01657 -0.01714 54 16 H 1S 0.00656 0.00518 -0.00138 -0.00468 0.05029 55 17 H 1S 0.05132 0.01677 0.06762 -0.01337 -0.01228 56 18 H 1S -0.00541 0.02432 0.01988 0.02989 -0.01461 57 19 H 1S -0.01534 -0.01563 -0.02229 -0.01340 -0.01337 31 32 33 34 35 31 1PX 1.00766 32 1PY 0.02287 0.98691 33 1PZ 0.05131 0.03016 1.06007 34 8 C 1S 0.37035 0.05020 -0.27986 1.10927 35 1PX -0.32493 -0.03542 0.46803 0.00790 0.96208 36 1PY -0.05197 0.09250 0.10572 0.06390 0.00947 37 1PZ 0.44935 0.09271 -0.00922 -0.02556 -0.00528 38 9 C 1S -0.00255 -0.00008 0.00479 0.31407 0.30603 39 1PX 0.00255 0.00435 -0.03533 -0.32151 0.05940 40 1PY -0.01744 0.00133 0.00140 0.37802 0.44138 41 1PZ -0.02463 -0.01949 -0.01975 0.10815 0.42590 42 10 H 1S -0.01479 -0.06259 0.02698 -0.00568 0.00858 43 11 H 1S 0.00519 -0.00195 -0.00378 0.03963 0.03311 44 12 H 1S -0.01046 -0.05310 0.02596 0.00867 -0.00155 45 13 C 1S 0.00564 0.01653 -0.01035 0.01956 -0.02975 46 1PX -0.00669 0.02211 -0.03582 0.03128 -0.01957 47 1PY -0.00785 0.02547 -0.01290 0.00939 -0.00991 48 1PZ -0.02086 -0.02837 -0.03285 -0.00663 0.03785 49 14 C 1S -0.33567 0.36214 0.04642 -0.01867 0.00594 50 1PX 0.04220 0.49192 0.40423 -0.01914 0.02651 51 1PY 0.49960 -0.21669 0.13076 -0.00311 -0.00081 52 1PZ 0.30970 0.07388 0.47653 0.01695 0.00758 53 15 H 1S -0.02540 0.00450 0.01569 0.56957 0.12663 54 16 H 1S 0.05789 0.00696 -0.04462 -0.01826 -0.00484 55 17 H 1S 0.01621 -0.01123 -0.01381 -0.01834 0.01910 56 18 H 1S -0.00935 0.01064 -0.02898 0.00427 -0.00293 57 19 H 1S 0.01008 -0.02538 -0.00172 0.05165 -0.06275 36 37 38 39 40 36 1PY 1.04599 37 1PZ -0.03123 0.96197 38 9 C 1S -0.38876 -0.09085 1.10591 39 1PX 0.44358 0.42359 0.05887 1.06236 40 1PY -0.26574 0.03280 0.00307 0.01544 0.98569 41 1PZ 0.03505 0.59947 -0.03855 -0.01087 0.00633 42 10 H 1S 0.00327 -0.00521 -0.00127 0.00122 -0.00167 43 11 H 1S -0.04245 -0.00966 -0.02011 0.00526 0.02365 44 12 H 1S -0.00291 0.00281 0.04769 -0.01569 -0.06611 45 13 C 1S -0.00887 0.01222 0.00412 -0.00126 0.00081 46 1PX 0.00027 0.06102 0.00660 0.00648 0.00075 47 1PY -0.00094 0.00924 0.00289 0.00069 -0.00004 48 1PZ 0.01456 0.04038 -0.00436 0.01490 0.00557 49 14 C 1S -0.01408 -0.00809 0.02348 -0.01517 0.02793 50 1PX 0.01319 0.01491 0.02141 -0.08536 -0.00473 51 1PY 0.00060 0.02759 -0.01729 -0.02700 -0.03835 52 1PZ 0.00396 0.02979 -0.00603 -0.07206 -0.03704 53 15 H 1S 0.73264 -0.29282 -0.01807 0.01340 -0.01272 54 16 H 1S 0.01441 -0.00290 0.57179 0.64684 0.09612 55 17 H 1S 0.00648 -0.00769 0.00411 -0.00372 0.00252 56 18 H 1S -0.00083 0.00793 -0.00196 0.00737 0.00483 57 19 H 1S -0.00562 0.02936 -0.00788 0.00966 -0.00845 41 42 43 44 45 41 1PZ 1.05508 42 10 H 1S 0.00007 0.82641 43 11 H 1S -0.01076 -0.00416 0.85745 44 12 H 1S 0.02792 0.01874 -0.01463 0.83822 45 13 C 1S 0.00106 0.54998 -0.00756 -0.01037 1.12810 46 1PX 0.01271 -0.15252 -0.01169 -0.01187 -0.06620 47 1PY 0.00399 -0.76328 -0.00004 -0.00639 -0.01405 48 1PZ 0.01699 0.22531 0.00518 -0.00029 0.00525 49 14 C 1S 0.01809 0.00981 0.00551 -0.00669 -0.02318 50 1PX -0.09841 -0.01175 0.00639 -0.00791 0.03345 51 1PY -0.07269 -0.00682 -0.00395 0.00630 0.02340 52 1PZ -0.11635 -0.00248 0.00063 -0.00305 0.01483 53 15 H 1S -0.00626 0.00896 -0.01421 0.01118 -0.00788 54 16 H 1S -0.45506 -0.00011 -0.01123 -0.01189 0.00515 55 17 H 1S 0.00327 0.00391 -0.00076 0.00937 0.00817 56 18 H 1S 0.00835 0.01237 0.01036 0.00397 0.55226 57 19 H 1S -0.00327 0.00081 0.00040 -0.00252 0.00270 46 47 48 49 50 46 1PX 1.09153 47 1PY -0.02403 1.17043 48 1PZ 0.04983 0.00383 1.13953 49 14 C 1S 0.01405 -0.01744 0.01249 1.13724 50 1PX -0.11946 0.00635 -0.15285 -0.02254 0.94314 51 1PY -0.06547 -0.00393 -0.10851 0.05715 -0.01813 52 1PZ -0.10372 -0.01561 -0.18471 0.02813 -0.13028 53 15 H 1S -0.01117 -0.00523 0.00350 -0.01191 -0.00790 54 16 H 1S 0.00780 0.00104 -0.00092 -0.00661 -0.00682 55 17 H 1S -0.00533 0.00575 0.00087 0.55509 0.08547 56 18 H 1S -0.41997 0.58006 0.36520 0.00277 -0.01473 57 19 H 1S 0.00412 0.01367 0.00087 0.55877 -0.56222 51 52 53 54 55 51 1PY 1.02696 52 1PZ -0.08673 0.99425 53 15 H 1S 0.00937 -0.00449 0.85648 54 16 H 1S 0.00661 0.00303 -0.01430 0.84640 55 17 H 1S 0.68777 -0.42329 0.01966 -0.00377 0.85258 56 18 H 1S -0.01759 -0.00336 -0.00295 0.00075 -0.00054 57 19 H 1S -0.02349 0.57713 0.00440 0.01092 -0.00751 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.04374 0.84886 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.87478 2 1PX 0.00000 0.83039 3 1PY 0.00000 0.00000 0.77143 4 1PZ 0.00000 0.00000 0.00000 0.85480 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.07088 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.01593 7 1D-1 0.00000 0.12717 8 1D+2 0.00000 0.00000 0.18495 9 1D-2 0.00000 0.00000 0.00000 0.07815 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.88458 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.62491 12 1PY 0.00000 1.42176 13 1PZ 0.00000 0.00000 1.71419 14 3 O 1S 0.00000 0.00000 0.00000 1.87481 15 1PX 0.00000 0.00000 0.00000 0.00000 1.64450 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.47308 17 1PZ 0.00000 1.62951 18 4 C 1S 0.00000 0.00000 1.10847 19 1PX 0.00000 0.00000 0.00000 0.99535 20 1PY 0.00000 0.00000 0.00000 0.00000 1.00998 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 0.94451 22 5 C 1S 0.00000 1.11259 23 1PX 0.00000 0.00000 1.01257 24 1PY 0.00000 0.00000 0.00000 1.06604 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.05181 26 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 C 1S 1.09041 27 1PX 0.00000 0.90026 28 1PY 0.00000 0.00000 0.93295 29 1PZ 0.00000 0.00000 0.00000 0.88484 30 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.08720 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.00766 32 1PY 0.00000 0.98691 33 1PZ 0.00000 0.00000 1.06007 34 8 C 1S 0.00000 0.00000 0.00000 1.10927 35 1PX 0.00000 0.00000 0.00000 0.00000 0.96208 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.04599 37 1PZ 0.00000 0.96197 38 9 C 1S 0.00000 0.00000 1.10591 39 1PX 0.00000 0.00000 0.00000 1.06236 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98569 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.05508 42 10 H 1S 0.00000 0.82641 43 11 H 1S 0.00000 0.00000 0.85745 44 12 H 1S 0.00000 0.00000 0.00000 0.83822 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.12810 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.09153 47 1PY 0.00000 1.17043 48 1PZ 0.00000 0.00000 1.13953 49 14 C 1S 0.00000 0.00000 0.00000 1.13724 50 1PX 0.00000 0.00000 0.00000 0.00000 0.94314 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.02696 52 1PZ 0.00000 0.99425 53 15 H 1S 0.00000 0.00000 0.85648 54 16 H 1S 0.00000 0.00000 0.00000 0.84640 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85258 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.00000 0.84886 Gross orbital populations: 1 1 1 S 1S 1.87478 2 1PX 0.83039 3 1PY 0.77143 4 1PZ 0.85480 5 1D 0 0.07088 6 1D+1 0.01593 7 1D-1 0.12717 8 1D+2 0.18495 9 1D-2 0.07815 10 2 O 1S 1.88458 11 1PX 1.62491 12 1PY 1.42176 13 1PZ 1.71419 14 3 O 1S 1.87481 15 1PX 1.64450 16 1PY 1.47308 17 1PZ 1.62951 18 4 C 1S 1.10847 19 1PX 0.99535 20 1PY 1.00998 21 1PZ 0.94451 22 5 C 1S 1.11259 23 1PX 1.01257 24 1PY 1.06604 25 1PZ 1.05181 26 6 C 1S 1.09041 27 1PX 0.90026 28 1PY 0.93295 29 1PZ 0.88484 30 7 C 1S 1.08720 31 1PX 1.00766 32 1PY 0.98691 33 1PZ 1.06007 34 8 C 1S 1.10927 35 1PX 0.96208 36 1PY 1.04599 37 1PZ 0.96197 38 9 C 1S 1.10591 39 1PX 1.06236 40 1PY 0.98569 41 1PZ 1.05508 42 10 H 1S 0.82641 43 11 H 1S 0.85745 44 12 H 1S 0.83822 45 13 C 1S 1.12810 46 1PX 1.09153 47 1PY 1.17043 48 1PZ 1.13953 49 14 C 1S 1.13724 50 1PX 0.94314 51 1PY 1.02696 52 1PZ 0.99425 53 15 H 1S 0.85648 54 16 H 1S 0.84640 55 17 H 1S 0.85258 56 18 H 1S 0.82667 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808482 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.645439 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243002 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808463 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141839 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079308 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209033 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826407 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.529594 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101576 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848855 Mulliken charges: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C -0.058314 5 C -0.243002 6 C 0.191537 7 C -0.141839 8 C -0.079308 9 C -0.209033 10 H 0.173593 11 H 0.142549 12 H 0.161785 13 C -0.529594 14 C -0.101576 15 H 0.143521 16 H 0.153602 17 H 0.147420 18 H 0.173329 19 H 0.151145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191518 2 O -0.645439 3 O -0.621893 4 C 0.084235 5 C -0.081217 6 C 0.191537 7 C -0.141839 8 C 0.064213 9 C -0.055431 13 C -0.182673 14 C 0.196988 APT charges: 1 1 S 1.084077 2 O -0.518800 3 O -0.584843 4 C 0.092140 5 C -0.377252 6 C 0.421731 7 C -0.389172 8 C 0.002218 9 C -0.388776 10 H 0.226174 11 H 0.172869 12 H 0.181018 13 C -0.820255 14 C 0.035218 15 H 0.161272 16 H 0.194628 17 H 0.187681 18 H 0.186403 19 H 0.133657 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.084077 2 O -0.518800 3 O -0.584843 4 C 0.265009 5 C -0.196234 6 C 0.421731 7 C -0.389172 8 C 0.163491 9 C -0.194148 13 C -0.407677 14 C 0.356557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410605425462D+02 E-N=-6.107011998115D+02 KE=-3.438850764954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910247 2 O -1.097432 -1.073314 3 O -1.081549 -0.901494 4 O -1.015900 -1.014815 5 O -0.989767 -1.004420 6 O -0.902937 -0.910541 7 O -0.846322 -0.860949 8 O -0.773031 -0.778207 9 O -0.746388 -0.663249 10 O -0.713354 -0.678510 11 O -0.633005 -0.623531 12 O -0.610606 -0.581182 13 O -0.591273 -0.608805 14 O -0.564088 -0.457018 15 O -0.542226 -0.411870 16 O -0.534583 -0.438524 17 O -0.527146 -0.524041 18 O -0.517159 -0.439396 19 O -0.510289 -0.510916 20 O -0.496223 -0.483938 21 O -0.478664 -0.444155 22 O -0.454123 -0.442676 23 O -0.439598 -0.332738 24 O -0.433487 -0.429620 25 O -0.424430 -0.287704 26 O -0.399860 -0.381542 27 O -0.378284 -0.372106 28 O -0.341875 -0.293106 29 O -0.310622 -0.335639 30 V -0.035472 -0.293177 31 V -0.008130 -0.172468 32 V 0.022673 -0.138747 33 V 0.031842 -0.272282 34 V 0.045118 -0.197340 35 V 0.093210 -0.224294 36 V 0.104201 -0.046636 37 V 0.140921 -0.216702 38 V 0.143109 -0.210926 39 V 0.158653 -0.229721 40 V 0.169281 -0.198195 41 V 0.181689 -0.213862 42 V 0.187316 -0.207650 43 V 0.193705 -0.211953 44 V 0.206814 -0.223425 45 V 0.208170 -0.236787 46 V 0.212832 -0.253302 47 V 0.214350 -0.248321 48 V 0.214708 -0.242295 49 V 0.223193 -0.221082 50 V 0.224974 -0.220834 51 V 0.226756 -0.233530 52 V 0.233128 -0.242230 53 V 0.284587 -0.064569 54 V 0.294023 -0.120918 55 V 0.300064 -0.096015 56 V 0.305216 -0.103163 57 V 0.335991 -0.038831 Total kinetic energy from orbitals=-3.438850764954D+01 Exact polarizability: 132.265 -0.511 127.168 -18.909 -2.748 59.985 Approx polarizability: 99.471 -5.272 124.273 -19.029 1.581 50.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.3815 -1.5988 -1.1320 -0.2995 0.0151 0.7220 Low frequencies --- 1.6726 63.4621 84.1181 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2328459 16.0803931 44.7184265 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.3815 63.4621 84.1181 Red. masses -- 7.0635 7.4405 5.2920 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7048 1.6150 0.0352 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.01 0.13 0.10 -0.02 -0.04 -0.08 0.02 0.00 2 8 0.30 0.10 0.15 -0.08 0.04 0.14 -0.11 0.04 0.13 3 8 0.03 0.05 0.02 0.42 0.14 -0.16 -0.17 0.14 -0.16 4 6 0.01 0.02 0.01 -0.12 -0.06 0.00 0.22 0.04 0.20 5 6 -0.01 0.02 0.02 -0.03 0.01 0.15 0.20 0.02 0.17 6 6 0.00 0.00 -0.06 -0.03 0.02 0.10 0.06 -0.05 -0.01 7 6 -0.03 -0.07 -0.04 -0.06 -0.01 0.02 -0.01 -0.06 -0.08 8 6 -0.05 -0.01 0.01 -0.16 -0.09 -0.15 -0.06 -0.07 -0.16 9 6 0.00 0.00 0.02 -0.21 -0.11 -0.18 0.06 -0.01 -0.01 10 1 -0.15 -0.02 -0.25 -0.03 0.06 0.15 0.08 -0.09 -0.04 11 1 0.00 0.01 0.02 -0.13 -0.07 0.01 0.34 0.10 0.38 12 1 0.00 0.02 0.02 0.04 0.05 0.29 0.30 0.05 0.31 13 6 -0.22 -0.01 -0.26 -0.03 0.04 0.10 0.05 -0.08 -0.05 14 6 -0.32 -0.17 -0.22 -0.01 0.02 0.07 0.01 -0.06 -0.03 15 1 -0.05 0.00 0.02 -0.21 -0.12 -0.26 -0.18 -0.11 -0.32 16 1 0.00 0.04 0.04 -0.30 -0.18 -0.32 0.03 -0.01 -0.04 17 1 -0.44 -0.26 -0.40 -0.04 0.00 0.04 -0.04 -0.06 -0.05 18 1 0.03 -0.04 0.06 -0.07 0.06 0.03 -0.01 -0.10 -0.09 19 1 0.05 0.00 0.14 0.04 0.05 0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1163 176.7619 224.0324 Red. masses -- 6.5548 8.9277 4.8687 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6417 1.3610 19.2156 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 2 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 3 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 4 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 5 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 6 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 7 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 8 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 9 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 10 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 11 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 12 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 13 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 14 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.17 16 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 17 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 18 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 19 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6830 295.1667 304.7034 Red. masses -- 3.9086 14.1892 9.0937 Frc consts -- 0.1356 0.7284 0.4974 IR Inten -- 0.1959 60.0462 71.2336 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.01 0.01 -0.21 -0.09 0.32 0.31 0.00 0.18 2 8 0.08 -0.01 0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 3 8 -0.06 -0.01 -0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 4 6 0.03 0.03 0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 5 6 -0.15 -0.05 -0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.09 -0.02 -0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 7 6 -0.10 -0.02 -0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 8 6 -0.14 -0.04 -0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 9 6 0.04 0.04 0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 10 1 0.05 0.07 0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 11 1 0.12 0.07 0.25 0.12 0.09 0.15 0.03 -0.01 0.07 12 1 -0.28 -0.10 -0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 6 0.04 0.04 0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 14 6 0.02 0.04 0.09 0.09 0.02 0.09 0.04 0.09 -0.04 15 1 -0.27 -0.09 -0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 16 1 0.14 0.07 0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 17 1 0.04 0.09 0.18 0.20 0.09 0.21 0.22 0.11 0.02 18 1 0.07 0.08 0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 19 1 0.07 0.01 0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.7752 420.3074 434.7267 Red. masses -- 2.7516 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2696 2.7041 9.3410 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 2 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 3 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 5 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 6 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 7 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 8 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 9 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 10 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 11 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 12 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 13 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 14 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 16 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 17 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 18 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0458 490.0900 558.0250 Red. masses -- 2.8207 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1094 0.6691 1.6885 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 2 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 3 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 5 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 6 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 7 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 10 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 11 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 12 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 13 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 14 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 15 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 16 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 17 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.8510 711.0894 747.8184 Red. masses -- 1.1921 2.2628 1.1285 Frc consts -- 0.3470 0.6741 0.3718 IR Inten -- 23.5976 0.2249 5.8824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 3 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 7 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 8 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 9 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 10 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 11 1 0.10 0.04 0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 12 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 14 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.17 0.08 0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 16 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 17 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 18 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 19 20 21 A A A Frequencies -- 812.6013 821.9231 854.0007 Red. masses -- 1.2638 5.8127 2.9233 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5287 3.1827 32.5728 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 2 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 3 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 4 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 6 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 7 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 9 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 10 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 11 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 13 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 16 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 17 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 18 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.1024 898.2731 948.7381 Red. masses -- 2.8584 1.9838 1.5131 Frc consts -- 1.3463 0.9431 0.8025 IR Inten -- 59.0618 44.4571 4.0314 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 2 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 3 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 4 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 6 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 7 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 8 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 9 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 10 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.08 0.16 11 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 12 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 13 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 15 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 16 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 17 1 0.08 0.15 0.15 0.01 0.14 0.15 -0.32 0.21 0.22 18 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.35 0.27 -0.13 19 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9851 962.0437 985.2741 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9120 2.9389 2.9916 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 3 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 6 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 9 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 10 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 11 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 12 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 13 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 16 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 17 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4741 1054.7782 1106.1952 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2380 6.1914 5.1991 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.02 0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 3 8 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 5 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 8 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 10 1 -0.39 -0.06 -0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 11 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 0.27 -0.12 12 1 -0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 6 0.09 0.01 0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 14 6 0.00 -0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 16 1 -0.01 0.01 -0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 17 1 -0.01 -0.03 -0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 18 1 -0.46 0.05 -0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 1 -0.02 -0.01 -0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2149 1185.7896 1194.5108 Red. masses -- 1.3587 13.5058 1.0618 Frc consts -- 1.0907 11.1889 0.8927 IR Inten -- 6.2919 185.3164 2.8686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 0.01 0.00 2 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 3 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.02 0.08 0.00 -0.01 0.01 0.01 -0.01 0.04 0.00 7 6 0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 -0.03 0.02 8 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 -0.01 0.00 9 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.18 0.03 0.09 0.01 0.03 0.13 -0.02 0.01 0.01 11 1 0.31 0.38 -0.31 0.05 0.08 -0.05 0.34 0.41 -0.34 12 1 -0.28 0.06 0.16 -0.05 0.02 0.07 -0.24 0.12 0.12 13 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 0.01 0.00 -0.01 15 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 -0.25 0.09 0.15 16 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 0.14 -0.62 0.08 17 1 0.16 -0.09 -0.07 0.16 0.01 0.11 -0.03 0.01 0.01 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 0.03 0.03 -0.02 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 0.01 -0.04 0.00 34 35 36 A A A Frequencies -- 1272.7775 1307.3394 1322.7633 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4723 20.4076 25.6430 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 7 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 10 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 11 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 14 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 15 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 16 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 17 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 18 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2562 1382.5836 1446.7151 Red. masses -- 1.8923 1.9371 6.5339 Frc consts -- 2.0599 2.1817 8.0573 IR Inten -- 5.7112 10.9699 22.7877 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 5 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 6 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 7 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 8 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 9 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 10 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 11 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 12 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 13 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 16 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 17 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2822 1650.1561 1661.8745 Red. masses -- 8.4153 9.6651 9.8385 Frc consts -- 12.3037 15.5062 16.0094 IR Inten -- 116.1683 76.1205 9.7553 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 5 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 6 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 7 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 9 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 10 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 11 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 13 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 15 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 16 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 17 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5585 2708.0744 2717.1068 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7626 IR Inten -- 37.1534 39.7857 50.7810 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 11 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 12 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 16 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2737 2747.3619 2756.1431 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8695 53.2099 80.6572 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 10 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 11 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 16 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7842 2765.5200 2775.9153 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3018 203.0148 125.4790 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 9 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 10 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 11 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 16 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 17 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.808812226.078962620.00078 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03326 Z 0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65754 0.81073 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.63 254.32 322.33 (Kelvin) 349.17 424.68 438.40 501.81 604.73 625.47 644.64 705.13 802.87 1011.24 1023.10 1075.94 1169.15 1182.56 1228.71 1286.41 1292.41 1365.02 1379.76 1384.16 1417.59 1492.69 1517.59 1591.57 1679.36 1706.08 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.50 2266.48 2374.20 2391.06 2497.08 3896.31 3909.31 3948.39 3952.84 3965.47 3973.59 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721616D-44 -44.141694 -101.640006 Total V=0 0.373910D+17 16.572767 38.160207 Vib (Bot) 0.934435D-58 -58.029451 -133.617749 Vib (Bot) 1 0.325261D+01 0.512231 1.179456 Vib (Bot) 2 0.244667D+01 0.388575 0.894727 Vib (Bot) 3 0.177719D+01 0.249735 0.575036 Vib (Bot) 4 0.113754D+01 0.055966 0.128866 Vib (Bot) 5 0.881421D+00 -0.054817 -0.126220 Vib (Bot) 6 0.806979D+00 -0.093138 -0.214458 Vib (Bot) 7 0.646045D+00 -0.189737 -0.436886 Vib (Bot) 8 0.622475D+00 -0.205878 -0.474051 Vib (Bot) 9 0.529413D+00 -0.276205 -0.635987 Vib (Bot) 10 0.417666D+00 -0.379171 -0.873073 Vib (Bot) 11 0.399318D+00 -0.398681 -0.917996 Vib (Bot) 12 0.383351D+00 -0.416403 -0.958803 Vib (Bot) 13 0.338291D+00 -0.470710 -1.083849 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484184D+03 2.685010 6.182464 Vib (V=0) 1 0.379081D+01 0.578732 1.332580 Vib (V=0) 2 0.299723D+01 0.476721 1.097690 Vib (V=0) 3 0.234619D+01 0.370363 0.852793 Vib (V=0) 4 0.174257D+01 0.241191 0.555364 Vib (V=0) 5 0.151336D+01 0.179943 0.414334 Vib (V=0) 6 0.144932D+01 0.161165 0.371097 Vib (V=0) 7 0.131693D+01 0.119563 0.275303 Vib (V=0) 8 0.129842D+01 0.113415 0.261149 Vib (V=0) 9 0.122820D+01 0.089270 0.205551 Vib (V=0) 10 0.115149D+01 0.061262 0.141061 Vib (V=0) 11 0.113989D+01 0.056862 0.130929 Vib (V=0) 12 0.113005D+01 0.053096 0.122259 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902076D+06 5.955243 13.712454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004320 0.000000918 -0.000004527 2 8 -0.000004001 0.000002158 -0.000004735 3 8 0.000000468 -0.000001319 -0.000003456 4 6 0.000000091 0.000000017 0.000000062 5 6 -0.000000931 0.000000710 0.000000237 6 6 0.000008360 0.000000019 0.000002040 7 6 -0.000005694 -0.000002033 -0.000003372 8 6 0.000000360 0.000000468 0.000000209 9 6 0.000000090 -0.000000289 0.000000115 10 1 0.000004989 -0.000003118 0.000007376 11 1 -0.000000044 -0.000000003 -0.000000096 12 1 -0.000000133 0.000000032 -0.000000653 13 6 -0.000007384 -0.000000670 -0.000001685 14 6 0.000009836 0.000002586 0.000004593 15 1 -0.000000086 0.000000023 0.000000032 16 1 -0.000000107 0.000000032 0.000000084 17 1 -0.000001344 -0.000001550 -0.000000625 18 1 0.000002144 0.000001176 0.000003028 19 1 -0.000002295 0.000000842 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009836 RMS 0.000003021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022261 RMS 0.000005817 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03906 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24029 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31187 0.40346 0.41842 0.44155 0.46895 Eigenvalues --- 0.49351 0.60791 0.64174 0.67703 0.70873 Eigenvalues --- 0.89994 Eigenvectors required to have negative eigenvalues: R3 D24 D31 D34 D22 1 -0.70914 -0.30527 0.29620 0.25696 -0.23901 R4 R1 A1 R11 D21 1 -0.17498 0.14826 -0.13237 0.12575 0.11688 Angle between quadratic step and forces= 79.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012206 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R2 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R3 3.97434 0.00001 0.00000 -0.00021 -0.00021 3.97413 R4 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 R5 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R6 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R7 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R10 2.75965 0.00001 0.00000 -0.00002 -0.00002 2.75963 R11 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R12 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R13 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R14 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R15 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.04600 0.00000 0.00000 0.00001 0.00001 2.04601 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R20 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 A1 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 A2 2.11818 0.00001 0.00000 -0.00001 -0.00001 2.11817 A3 1.98695 0.00001 0.00000 0.00003 0.00003 1.98698 A4 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A5 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A8 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A9 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10224 -0.00001 0.00000 0.00001 0.00001 2.10224 A12 2.12210 0.00001 0.00000 -0.00002 -0.00002 2.12208 A13 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A14 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A15 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A20 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A21 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A22 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A23 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A24 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A25 1.70427 0.00002 0.00000 0.00001 0.00001 1.70428 A26 1.74830 -0.00002 0.00000 -0.00011 -0.00011 1.74819 A27 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A28 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A29 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 D1 -1.78167 0.00000 0.00000 0.00012 0.00012 -1.78155 D2 -2.34461 0.00000 0.00000 0.00009 0.00009 -2.34451 D3 0.69738 0.00000 0.00000 -0.00010 -0.00010 0.69728 D4 2.87522 0.00000 0.00000 -0.00013 -0.00013 2.87509 D5 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D6 3.12842 0.00000 0.00000 -0.00002 -0.00002 3.12840 D7 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D8 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D9 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D10 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D11 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D12 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D13 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D14 3.02152 0.00001 0.00000 -0.00007 -0.00007 3.02145 D15 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D16 -0.12156 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D17 0.02038 0.00000 0.00000 0.00004 0.00004 0.02041 D18 3.03836 0.00000 0.00000 0.00009 0.00009 3.03844 D19 -2.99658 -0.00001 0.00000 0.00009 0.00009 -2.99649 D20 0.02140 0.00000 0.00000 0.00013 0.00013 0.02154 D21 0.04699 0.00001 0.00000 0.00017 0.00017 0.04716 D22 2.79866 -0.00001 0.00000 -0.00003 -0.00003 2.79862 D23 3.06040 0.00001 0.00000 0.00012 0.00012 3.06052 D24 -0.47111 0.00000 0.00000 -0.00008 -0.00008 -0.47120 D25 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D26 3.11821 0.00000 0.00000 -0.00003 -0.00003 3.11818 D27 -3.05276 0.00000 0.00000 -0.00008 -0.00008 -3.05284 D28 0.09954 0.00000 0.00000 -0.00008 -0.00008 0.09946 D29 -1.03551 -0.00002 0.00000 -0.00011 -0.00011 -1.03562 D30 -2.90590 -0.00001 0.00000 0.00002 0.00002 -2.90588 D31 0.37586 -0.00001 0.00000 0.00004 0.00004 0.37590 D32 1.97949 -0.00001 0.00000 -0.00006 -0.00006 1.97943 D33 0.10910 -0.00001 0.00000 0.00007 0.00007 0.10917 D34 -2.89233 0.00000 0.00000 0.00009 0.00009 -2.89224 D35 0.02334 0.00000 0.00000 0.00001 0.00001 0.02336 D36 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D37 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D38 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.508590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4259 -DE/DX = 0.0 ! ! R3 R(2,14) 2.1031 -DE/DX = 0.0 ! ! R4 R(2,19) 2.1598 -DE/DX = 0.0 ! ! R5 R(4,5) 1.354 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4486 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4603 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3743 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4597 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3684 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3536 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0904 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0878 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0833 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4751 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.363 -DE/DX = 0.0 ! ! A3 A(1,2,19) 113.8437 -DE/DX = 0.0 ! ! A4 A(5,4,9) 120.8151 -DE/DX = 0.0 ! ! A5 A(5,4,11) 121.5222 -DE/DX = 0.0 ! ! A6 A(9,4,11) 117.662 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6006 -DE/DX = 0.0 ! ! A8 A(4,5,12) 121.361 -DE/DX = 0.0 ! ! A9 A(6,5,12) 117.0384 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.5735 -DE/DX = 0.0 ! ! A11 A(5,6,13) 120.4493 -DE/DX = 0.0 ! ! A12 A(7,6,13) 121.5871 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.0787 -DE/DX = 0.0 ! ! A14 A(6,7,14) 121.0338 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.5032 -DE/DX = 0.0 ! ! A16 A(7,8,9) 121.6833 -DE/DX = 0.0 ! ! A17 A(7,8,15) 116.9638 -DE/DX = 0.0 ! ! A18 A(9,8,15) 121.35 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.2222 -DE/DX = 0.0 ! ! A20 A(4,9,16) 117.8898 -DE/DX = 0.0 ! ! A21 A(8,9,16) 121.8866 -DE/DX = 0.0 ! ! A22 A(6,13,10) 121.3463 -DE/DX = 0.0 ! ! A23 A(6,13,18) 122.7965 -DE/DX = 0.0 ! ! A24 A(10,13,18) 112.4726 -DE/DX = 0.0 ! ! A25 A(2,14,7) 97.6476 -DE/DX = 0.0 ! ! A26 A(2,14,17) 100.1701 -DE/DX = 0.0 ! ! A27 A(7,14,17) 122.2078 -DE/DX = 0.0 ! ! A28 A(7,14,19) 123.997 -DE/DX = 0.0 ! ! A29 A(17,14,19) 113.365 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -102.0821 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) -134.3361 -DE/DX = 0.0 ! ! D3 D(1,2,14,7) 39.9568 -DE/DX = 0.0 ! ! D4 D(1,2,14,17) 164.7382 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -0.8433 -DE/DX = 0.0 ! ! D6 D(9,4,5,12) 179.2454 -DE/DX = 0.0 ! ! D7 D(11,4,5,6) 179.4654 -DE/DX = 0.0 ! ! D8 D(11,4,5,12) -0.4459 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.0884 -DE/DX = 0.0 ! ! D10 D(5,4,9,16) -179.4891 -DE/DX = 0.0 ! ! D11 D(11,4,9,8) 179.7913 -DE/DX = 0.0 ! ! D12 D(11,4,9,16) 0.2138 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 0.1765 -DE/DX = 0.0 ! ! D14 D(4,5,6,13) 173.1203 -DE/DX = 0.0 ! ! D15 D(12,5,6,7) -179.9086 -DE/DX = 0.0 ! ! D16 D(12,5,6,13) -6.9647 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 1.1675 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) 174.0851 -DE/DX = 0.0 ! ! D19 D(13,6,7,8) -171.6912 -DE/DX = 0.0 ! ! D20 D(13,6,7,14) 1.2264 -DE/DX = 0.0 ! ! D21 D(5,6,13,10) 2.6922 -DE/DX = 0.0 ! ! D22 D(5,6,13,18) 160.3512 -DE/DX = 0.0 ! ! D23 D(7,6,13,10) 175.3481 -DE/DX = 0.0 ! ! D24 D(7,6,13,18) -26.9928 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -1.9534 -DE/DX = 0.0 ! ! D26 D(6,7,8,15) 178.6601 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) -174.9102 -DE/DX = 0.0 ! ! D28 D(14,7,8,15) 5.7033 -DE/DX = 0.0 ! ! D29 D(6,7,14,2) -59.3301 -DE/DX = 0.0 ! ! D30 D(6,7,14,17) -166.4959 -DE/DX = 0.0 ! ! D31 D(6,7,14,19) 21.5354 -DE/DX = 0.0 ! ! D32 D(8,7,14,2) 113.4165 -DE/DX = 0.0 ! ! D33 D(8,7,14,17) 6.2507 -DE/DX = 0.0 ! ! D34 D(8,7,14,19) -165.7181 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 1.3374 -DE/DX = 0.0 ! ! D36 D(7,8,9,16) -179.1025 -DE/DX = 0.0 ! ! D37 D(15,8,9,4) -179.3029 -DE/DX = 0.0 ! ! D38 D(15,8,9,16) 0.2573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|RW1515|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-2.065578,-0.279485,-0.289324|O,-1.767223,1. 132312,-0.449175|O,-1.81736,-1.382147,-1.158586|C,2.515539,-1.171147,- 0.23119|C,1.427744,-1.402003,0.541325|C,0.48966,-0.335145,0.880654|C,0 .762887,0.998587,0.352343|C,1.936067,1.173545,-0.498333|C,2.778697,0.1 48836,-0.766873|H,-0.910166,-1.626878,1.871017|H,3.219495,-1.966494,-0 .476577|H,1.214692,-2.393889,0.93882|C,-0.678363,-0.620397,1.546209|C, -0.129082,2.021986,0.524547|H,2.110291,2.171708,-0.901108|H,3.66176,0. 278891,-1.388672|H,-0.057591,2.949684,-0.030215|H,-1.244968,0.129721,2 .085409|H,-0.886502,2.042135,1.30051||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0054082|RMSD=1.594e-009|RMSF=3.021e-006|ZeroPoint=0.1319974|T hermal=0.1421917|Dipole=0.1707523,0.5498129,0.9817583|DipoleDeriv=0.45 13228,-0.1491901,-0.0214983,0.092262,1.2426373,0.1644098,0.8070251,0.5 099398,1.5582717,-0.4220506,0.2352897,0.0537722,0.3122666,-0.5020396,0 .0191984,-0.2582286,0.2035556,-0.6323108,-0.1585506,0.1902888,0.154428 9,-0.5566903,-0.7874562,-0.2614094,-0.3758049,-0.4881468,-0.8085226,-0 .0505287,0.2044197,-0.0096133,0.1503159,0.2901872,-0.1124637,-0.041794 2,-0.2353309,0.0367611,-0.5077678,-0.2638837,0.1114011,0.1529797,-0.23 10673,-0.0347487,0.1712298,0.234704,-0.3929216,0.7846847,0.3616963,-0. 08002,-0.2717893,0.2750502,0.1617831,-0.1862526,-0.1761803,0.2054587,- 0.3038598,0.3317284,-0.0656519,0.1828853,-0.6852016,-0.0161837,-0.0137 219,-0.0803293,-0.1784538,0.1563455,-0.3084519,-0.04157,-0.0438474,-0. 1013113,0.0596161,-0.1159915,0.1898548,-0.0483788,-0.3847312,0.1711326 ,0.0092062,0.071013,-0.5218826,-0.0014009,0.0598176,-0.0006973,-0.2597 146,0.1819338,0.0552746,-0.0154224,0.0887944,0.275616,-0.1300829,0.015 3637,-0.0271333,0.2209736,0.2218709,-0.0678485,-0.0162342,-0.1627376,0 .1655447,0.065429,-0.0163039,0.0323263,0.1311923,0.093595,0.022495,0.0 258027,0.0164071,0.275771,-0.077142,0.0264464,-0.060179,0.173688,-1.16 8675,-0.389606,-0.0973925,-0.0066937,-0.4620397,0.0174038,-0.193523,-0 .0561172,-0.8300503,0.2442081,-0.4126312,0.1194926,-0.0384859,-0.05334 53,0.0808097,0.2260452,-0.1023611,-0.0852073,0.0968238,0.0585911,0.013 7968,0.0650022,0.24538,-0.0484283,0.004829,-0.0693142,0.1416132,0.2921 263,-0.0139917,-0.0527378,0.0539873,0.0860682,-0.0049936,-0.102693,0.0 271421,0.2056891,0.0981959,0.0053633,0.012402,-0.0103231,0.3165614,-0. 0223845,0.003921,-0.1237658,0.1482857,0.2418854,0.0492468,-0.0580587,- 0.0718335,0.0569722,0.1077877,0.0359662,0.0494291,0.2603526,0.1331951, -0.0799002,-0.0421054,-0.0235626,0.1144919,0.0328119,-0.0463393,0.1725 963,0.153285|Polar=132.2652179,-0.5113392,127.1680859,-18.9087078,-2.7 481121,59.9851642|HyperPolar=84.0088406,162.0463145,-5.9205626,125.334 3258,-298.3165805,-66.2858025,80.9837709,-207.8873268,-30.3166458,-115 .8651607|PG=C01 [X(C8H8O2S1)]|NImag=1||0.09082381,0.02348681,0.7073645 2,-0.03483502,0.20667711,0.19353709,-0.03908128,-0.06496801,-0.0143219 2,0.02848098,-0.07327317,-0.37779899,-0.00304083,0.04265781,0.39779678 ,0.00322411,0.05513320,-0.02389235,-0.00042675,-0.04216351,0.03767788, -0.02618040,0.07156459,0.04202809,0.00098891,-0.01160918,0.00054190,0. 02072345,0.05688268,-0.30601852,-0.20270972,0.00925940,-0.02085623,-0. 01883102,-0.05765706,0.32659830,0.04306819,-0.23627025,-0.17250699,0.0 0533124,0.00816722,-0.00204969,-0.04241553,0.23103825,0.18689710,-0.00 149780,0.00375738,-0.00410157,-0.00479650,-0.00546283,-0.00187140,-0.0 0026128,0.00046554,0.00035398,0.59249145,-0.00108863,0.00610642,-0.006 07453,-0.00712141,-0.00877388,-0.00223553,-0.00070799,0.00059921,0.000 74660,-0.00520404,0.53888291,0.00116311,-0.00422354,0.00458695,0.00510 556,0.00607434,0.00173645,0.00055059,-0.00046245,-0.00045456,-0.294139 95,-0.10542311,0.36128344,0.00243424,-0.00682386,0.00861285,0.00706420 ,0.00931570,0.00192262,0.00027944,-0.00087602,-0.00153599,-0.35116805, -0.03200790,0.19839001,0.60826792,-0.00131235,0.00211799,-0.00536302,- 0.00353777,-0.00433926,-0.00107597,-0.00083109,0.00152374,0.00097409,- 0.07827718,-0.08955892,0.05928758,-0.00894425,0.51443160,-0.00091012,0 .00368210,-0.00676262,-0.00483726,-0.00596168,-0.00119878,-0.00160032, 0.00126065,0.00120693,0.21084850,0.02779264,-0.20429106,-0.30194138,-0 .09359391,0.35643732,-0.02467755,0.01926059,-0.03994223,-0.02394178,-0 .02728381,-0.00853151,-0.00335594,0.00521115,0.00450170,-0.05434001,0. 00007472,0.03934401,-0.12168074,0.09298349,0.00704316,0.62965692,-0.00 596068,0.01268619,-0.01006324,-0.01317651,-0.01793934,-0.00616777,-0.0 0020984,0.00069414,-0.00005976,0.02458962,0.01579763,-0.01988348,0.086 42989,-0.18304568,-0.02812916,-0.01775043,0.58739886,0.00145342,-0.011 24155,0.01883229,0.01433618,0.02052561,0.00467686,0.00149879,-0.004865 07,-0.00423663,0.03084805,-0.00364209,-0.01419600,0.01461350,-0.034522 90,-0.06838813,-0.25693896,-0.08952759,0.32973026,-0.00391115,0.015225 17,-0.00975084,-0.03525788,-0.02595162,-0.01332907,-0.00116717,0.00018 304,-0.00036507,-0.01501361,-0.01435526,0.01115149,0.01972338,0.009733 21,-0.01065828,-0.08795701,-0.04782680,0.02752731,0.57591399,0.0056423 4,-0.02281782,0.01924816,0.03547341,0.03862205,0.01582679,0.00087532,- 0.00237584,-0.00121981,0.00761906,0.00343116,-0.00647757,0.00609536,-0 .03822299,0.00964921,-0.00202614,-0.21360745,0.04071326,-0.14548702,0. 66083399,-0.00082488,-0.00050459,-0.00062896,-0.00316778,0.00204170,0. 00115118,-0.00003495,-0.00004992,0.00012284,0.00526255,0.00669301,-0.0 0884184,-0.01051923,0.00472883,0.01164458,0.01566742,0.06566659,-0.095 95448,-0.21240174,-0.07608396,0.30434091,0.00119618,-0.00782143,0.0043 4952,0.00980754,0.01158246,0.00444811,0.00031035,0.00012563,0.00021909 ,0.02284540,0.03897112,-0.02182549,-0.02219884,0.00662891,0.01314439,0 .00518365,-0.02948642,0.00831046,-0.17872262,-0.03831732,0.09096465,0. 53753071,-0.00009956,0.00185009,-0.00169773,-0.00338676,-0.00316469,-0 .00130864,-0.00031529,0.00034776,0.00006957,0.00749261,-0.06836331,0.0 1542176,0.00960394,-0.00944142,-0.00400878,-0.02889284,-0.00804827,0.0 2304234,-0.04179535,-0.05745765,0.02711883,-0.18775221,0.66560537,-0.0 0103160,0.00532401,-0.00314255,-0.00760300,-0.00796278,-0.00283528,-0. 00016057,-0.00000444,-0.00006204,-0.01332217,-0.00471050,0.01584697,0. 01144962,-0.00194753,-0.00771578,0.00814571,0.02066439,-0.00705098,0.0 8710766,0.02888899,-0.13478011,-0.21128982,-0.02708588,0.28857975,0.00 014607,0.00306592,-0.00096908,-0.00313640,-0.00350686,-0.00118913,-0.0 0016369,-0.00060802,-0.00030372,-0.07665924,-0.05867638,0.02261015,-0. 00410012,-0.02990680,0.01484554,-0.00921731,0.00417819,0.00234511,-0.0 4431201,0.02399770,0.02634099,-0.24058036,0.22825894,0.05551118,0.5224 5688,0.00196254,-0.00797589,0.00641120,0.01006484,0.01151429,0.0038402 8,0.00039170,-0.00038303,-0.00031893,-0.00794172,-0.23366074,0.0509917 0,-0.05786556,-0.00663215,0.04224788,0.02164780,-0.01360375,-0.0100349 3,0.04484613,-0.00959015,-0.02446788,0.18401540,-0.32126909,-0.0477684 0,-0.16807580,0.68195878,-0.00028005,0.00031647,-0.00185972,-0.0008154 1,-0.00111520,-0.00012788,-0.00035168,0.00052411,0.00057873,0.00830855 ,0.08373264,-0.09590613,0.02352892,0.02315314,-0.01488191,-0.00310022, 0.00027555,-0.00221660,0.02165282,-0.01107544,-0.00439173,0.06775644,- 0.07714315,-0.08281502,-0.20882463,-0.04053045,0.28391755,0.00024048,0 .00383043,-0.00330887,-0.00148219,-0.00071434,-0.00074461,-0.00031451, -0.00038826,0.00012536,-0.00008656,-0.00052686,0.00020488,-0.00167624, -0.00078123,-0.00104761,-0.01351173,-0.02775346,0.01552762,-0.00126024 ,0.00190923,0.00400595,0.00025792,-0.00063101,-0.00009387,-0.00020413, 0.00036613,-0.00013247,0.05426147,0.00284585,0.00054191,0.00423116,-0. 00080579,-0.00025953,-0.00030069,0.00004179,-0.00155956,-0.00054564,-0 .00004362,-0.00065497,0.00023500,0.00032238,-0.00030213,-0.00060656,-0 .01571750,-0.01091891,0.01083253,-0.00096024,0.00102126,0.00059519,0.0 0031859,-0.00015360,-0.00015978,-0.00007049,0.00029753,-0.00005742,0.0 4902420,0.23522158,-0.00239284,0.00630880,-0.00608135,-0.00163527,-0.0 0140517,-0.00068453,-0.00005144,0.00000577,0.00076301,-0.00006478,0.00 005142,-0.00002080,-0.00054132,-0.00024362,-0.00255291,0.01160604,0.01 590092,-0.00408844,0.00278791,0.00256801,0.00354158,0.00002865,-0.0000 6505,-0.00020984,-0.00013878,0.00000342,-0.00010845,-0.02631810,-0.067 54491,0.05426630,0.00002610,0.00014691,-0.00026930,0.00007459,-0.00019 993,0.00014381,0.00002848,0.00010284,0.00016047,-0.11366164,0.08591103 ,0.02291820,-0.02761008,0.01725894,0.01734697,0.00013779,0.00123725,0. 00501261,0.00011764,-0.00057939,-0.00007633,0.00038173,-0.00044066,0.0 0126949,0.00455992,0.00373895,0.00064974,0.00005644,-0.00005233,0.0001 5722,0.13708839,-0.00013000,-0.00000660,0.00074331,-0.00001099,0.00028 708,-0.00021824,0.00018737,-0.00036041,-0.00037583,0.08606216,-0.13272 979,-0.03208305,0.00540281,0.00369872,-0.00265665,0.00118917,-0.000563 04,0.00164673,-0.00021378,0.00050492,0.00003903,-0.00060031,-0.0021953 7,0.00157776,0.01540076,-0.03543525,0.00152652,0.00012840,0.00016639,0 .00000809,-0.10612917,0.16669474,-0.00015480,0.00000569,0.00033260,0.0 0007910,0.00011407,-0.00004989,0.00016104,-0.00012466,-0.00016238,0.02 271105,-0.03188032,-0.04946928,0.02072848,-0.01064891,-0.00437562,0.00 524230,0.00182490,0.00464361,-0.00013539,-0.00009177,-0.00001840,0.001 23307,0.00155114,0.00079818,-0.00249240,0.00912057,0.00636357,0.000147 88,0.00002809,0.00021425,-0.04564679,0.03046224,0.04499986,-0.00040447 ,0.00071044,0.00026459,-0.00000370,-0.00011684,-0.00005326,0.00038628, -0.00043911,0.00002069,-0.01099296,-0.02371642,0.01739589,-0.04293005, -0.03316658,0.00981595,0.00328963,0.01930790,-0.00263406,-0.00086245,0 .00122366,0.00152575,0.00001430,0.00015176,-0.00003401,0.00029746,0.00 072165,0.00477365,-0.00064908,0.00038804,0.00053139,-0.00110805,-0.000 71617,-0.00061459,0.05492234,-0.00005724,0.00066597,0.00060589,-0.0002 3047,-0.00012973,-0.00016020,0.00023076,-0.00070611,-0.00027911,-0.012 81827,-0.01090815,0.01296041,-0.03331409,-0.18790606,0.06017762,0.0091 1740,-0.03365919,0.00474568,0.00119798,-0.00099385,-0.00026029,0.00066 852,0.00027345,-0.00042966,0.00029164,0.00120994,0.00148284,0.00053076 ,0.00035322,-0.00020982,-0.00058738,0.00080739,-0.00047340,0.03505537, 0.23298111,-0.00024116,0.00020769,0.00031657,0.00013689,-0.00002620,-0 .00000839,0.00032955,-0.00012393,-0.00006630,0.01452872,0.01984687,-0. 00868179,0.00944389,0.06021861,-0.06302569,0.00091678,-0.00176940,0.00 685312,0.00116729,-0.00060787,0.00118831,0.00001564,-0.00013732,0.0000 1370,0.00484633,0.00159006,0.00426758,0.00047207,-0.00021363,0.0002312 6,-0.00062400,-0.00040668,-0.00181049,-0.03033907,-0.07822557,0.062531 88,-0.00310388,-0.02538779,0.04156419,0.03341524,0.04117283,0.00771455 ,0.00786926,-0.00969352,-0.00871952,0.01172772,0.01643051,-0.01137892, -0.05907393,0.02603485,0.03708465,-0.30486249,-0.05200189,0.14027236,0 .00938675,-0.06986012,0.01539147,-0.01156831,0.00464582,0.00907781,0.0 0339301,-0.01714242,0.00311044,-0.04176128,-0.03726378,0.01329973,0.00 004757,-0.00088984,-0.00021870,-0.00167069,0.00008134,-0.00005694,0.47 687768,0.00188443,-0.01141110,-0.00013470,0.00377664,-0.00340532,0.007 05748,-0.00258277,0.00153183,-0.00289940,0.00237740,-0.00251500,-0.000 27342,0.02052970,0.00485830,-0.00979719,-0.07356679,-0.08553791,0.0398 3115,-0.02709203,-0.01797605,0.02149037,0.00106836,-0.00266874,0.00108 444,-0.00083351,0.00057960,0.00041416,-0.03512931,-0.20102149,0.052071 27,0.00005190,0.00020911,-0.00042097,0.00065143,-0.00117109,-0.0004125 8,0.04559287,0.45227637,-0.00088539,-0.01195536,0.00943803,0.00868026, 0.02183000,-0.00023004,0.00030618,-0.00638038,-0.00995510,0.00135800,0 .00049822,0.00038245,0.02219040,-0.00530837,-0.00243819,0.19735013,0.0 4866613,-0.16752303,0.02035835,0.00957181,-0.00602574,-0.00097956,0.00 189279,0.00243072,0.00068384,-0.00171892,0.00035603,0.01077861,0.05233 772,-0.05186386,-0.00014183,-0.00007461,-0.00056800,-0.00000829,-0.000 20329,-0.00086321,-0.29803207,-0.04517859,0.31112652,0.00553486,-0.034 00394,0.01971486,0.03574020,0.05010366,0.01262824,0.00129883,-0.002853 68,-0.00035181,0.00821435,0.01098506,-0.00815627,-0.00946941,0.0051497 8,0.00788942,0.03781647,0.04202079,-0.03213980,-0.20459912,0.15297155, 0.03664421,-0.05739121,0.02816143,0.03392711,0.00363543,-0.01901629,0. 00390290,0.00132891,0.00079874,0.00129788,-0.00033065,0.00018425,-0.00 016765,-0.00001669,0.00008452,-0.00023984,-0.04459490,-0.00296480,-0.0 1029690,0.37899582,-0.00652604,-0.00567700,-0.00122540,-0.00344712,-0. 00414410,-0.00489209,0.00067777,-0.00034559,-0.00021573,-0.00304622,-0 .00384345,0.00286615,0.00283339,-0.00443815,-0.00085262,0.00879839,-0. 05279247,0.01273952,0.20896381,-0.29852621,-0.03578851,0.02363548,-0.0 0366958,-0.01575932,-0.00260328,0.00756160,0.00008878,0.00011325,-0.00 004099,-0.00006959,0.00004891,-0.00001416,-0.00001977,0.00043176,-0.00 039364,-0.00012096,0.00648746,-0.00622487,0.00020414,-0.22196646,0.579 77440,0.00139600,-0.01142820,0.00773494,0.01077425,0.01607954,-0.00287 012,0.00018275,-0.00097198,-0.00034176,0.00195676,0.00329266,-0.002161 71,-0.00174510,0.00333732,0.00349705,0.00401272,0.01629014,-0.00118794 ,0.05102101,-0.05651989,-0.06875312,0.01778162,-0.01235155,-0.00246621 ,0.00398097,-0.00305785,0.00011988,0.00018953,0.00032431,0.00028752,-0 .00017300,-0.00006992,-0.00025465,-0.00029344,0.00035673,-0.00017346,- 0.01196488,0.00328940,-0.00573313,-0.17754073,-0.03905441,0.29137484,- 0.00002318,-0.00003329,0.00012873,0.00002452,0.00000443,-0.00016615,0. 00004636,0.00005454,-0.00001548,0.00095788,0.00209248,0.00424647,0.000 38287,-0.00018484,-0.00029192,-0.00166362,0.00096676,0.00227340,-0.010 16105,-0.02096243,0.01730737,-0.04075275,-0.02860745,0.00720032,0.0026 2910,0.02026458,-0.00313815,-0.00004555,-0.00002541,0.00011655,-0.0000 3673,0.00020556,-0.00038998,-0.00026984,-0.00017995,-0.00038183,-0.000 01431,-0.00063947,0.00005687,-0.00147635,-0.00050337,0.00100701,0.0516 1492,-0.00004941,0.00016279,-0.00041008,0.00023463,-0.00026050,0.00029 413,0.00000205,0.00012739,0.00020797,0.00221370,-0.00179048,0.00139861 ,0.00071281,0.00013457,-0.00063449,-0.00045152,0.00121662,0.00056506,- 0.00936425,-0.00784490,0.01046884,-0.02810215,-0.18874104,0.06079915,0 .00800924,-0.03782594,0.00720777,-0.00002930,-0.00005005,0.00007328,-0 .00010079,-0.00037827,0.00002710,-0.00010922,-0.00023945,-0.00010801,0 .00043456,-0.00015588,-0.00006768,-0.00061935,0.00051918,-0.00035128,0 .02663160,0.23502336,-0.00021186,-0.00029168,0.00045441,0.00019416,0.0 0022614,-0.00021222,0.00008911,-0.00001892,-0.00017687,0.00393684,0.00 113928,0.00512963,-0.00027671,-0.00013372,0.00022992,0.00257266,0.0001 7859,0.00018691,0.01428030,0.01731542,-0.00813707,0.00684197,0.0611092 9,-0.06425619,0.00039987,-0.00048693,0.00650422,0.00018684,0.00002865, 0.00012948,-0.00029871,-0.00017606,-0.00029410,-0.00039481,-0.00005801 ,-0.00064947,-0.00042314,0.00038662,-0.00024828,0.00092230,0.00045912, -0.00090293,-0.02697781,-0.07859507,0.06333737,-0.00012633,-0.00041338 ,-0.00026949,0.00044095,0.00023324,0.00016697,0.00001117,0.00032709,0. 00023679,-0.00665736,-0.01048128,0.01152668,0.00079596,0.00000129,0.00 063799,-0.00007378,0.00000813,0.00005407,0.00181246,0.00182895,0.00347 890,-0.02700154,0.01064772,0.01833025,-0.15842885,-0.01906128,0.083251 60,0.00000503,-0.00004783,0.00006059,0.00048818,-0.00008809,-0.0003728 7,-0.00011716,-0.00013541,-0.00008174,0.00014119,0.00011556,-0.0002623 5,-0.00054944,0.00015267,-0.00013401,-0.00062726,0.00039982,-0.0012093 2,0.19015328,-0.00001035,-0.00005902,-0.00011132,0.00009042,0.00000375 ,0.00006508,-0.00000879,0.00007375,0.00006397,-0.02162492,-0.01249068, 0.01961901,0.00007345,-0.00281965,0.00114048,-0.00006000,-0.00000486,0 .00005652,0.00236351,-0.00139560,0.00111825,0.02186869,-0.00070885,-0. 01285641,-0.01893293,-0.03696906,0.01142361,0.00000615,-0.00002809,0.0 0001534,-0.00058223,-0.00048034,0.00049212,-0.00041592,-0.00005121,0.0 0019445,0.00006221,0.00004828,-0.00007351,0.00030577,0.00007046,-0.000 37529,0.00048440,-0.00021801,-0.00089794,0.01643221,0.05502907,-0.0000 6622,0.00027708,0.00058509,-0.00010173,-0.00008112,-0.00023344,0.00015 244,-0.00030326,-0.00034392,0.01464514,0.01212769,-0.00657480,0.000597 22,0.00126543,0.00102565,0.00024902,0.00025783,0.00000649,0.00335764,0 .00097573,0.00518377,0.01537393,-0.00547201,-0.00321666,0.08305415,0.0 1167172,-0.09935999,0.00002851,0.00004288,0.00001141,-0.00023597,0.000 15595,-0.00000588,-0.00001026,0.00001778,-0.00030639,-0.00053910,-0.00 020593,-0.00019790,0.00022952,0.00011026,0.00011504,-0.00124614,-0.000 82344,-0.00122643,-0.11541254,-0.01982282,0.10474900,-0.00052637,-0.00 114090,0.00006594,-0.00104070,-0.00123794,0.00048122,0.00006682,0.0001 2139,0.00004654,0.00020992,0.00030918,-0.00033393,-0.00044171,0.000567 14,-0.00033309,0.00109288,0.00204966,0.00408235,0.00261935,0.02171089, -0.00726563,-0.00213308,0.00084588,-0.00119547,0.00016327,-0.00054976, 0.00002804,-0.00013560,-0.00004574,-0.00023310,0.00002353,-0.00000355, 0.00004117,0.00001250,0.00011353,0.00015363,-0.00041162,-0.00037992,-0 .00031349,-0.03840138,-0.01412521,0.00468183,-0.00060896,0.00018891,0. 00046234,0.00008634,0.00003934,0.00014573,0.03871307,-0.00022522,-0.00 004052,-0.00112646,-0.00152542,-0.00283941,0.00048565,-0.00019817,0.00 038751,0.00043582,-0.00025087,-0.00046963,0.00025578,-0.00000240,-0.00 038285,-0.00047315,0.00200437,-0.00145258,0.00270314,0.00983764,-0.031 99641,0.01216134,0.00100469,-0.00112768,-0.00153536,-0.00061957,0.0004 6843,0.00015652,-0.00017304,-0.00023811,-0.00016589,0.00005952,-0.0000 4405,0.00003228,0.00009760,-0.00008855,0.00010585,0.00108805,0.0002304 7,-0.00007965,-0.01199468,-0.17307334,0.08131576,0.00045841,0.00026487 ,-0.00018297,0.00019444,0.00011139,-0.00000766,0.00254916,0.21116516,- 0.00113665,-0.00224402,0.00119444,0.00149441,0.00098057,0.00082293,0.0 0038073,0.00001495,-0.00023259,0.00033717,0.00061650,-0.00049497,-0.00 065094,0.00016650,-0.00013177,0.00379967,0.00189062,0.00297983,0.00174 893,0.00062228,0.00438150,-0.00224725,-0.00079653,-0.00059839,0.000487 06,-0.00090286,-0.00008448,-0.00006865,0.00020543,-0.00018932,0.000012 48,0.00003889,0.00003598,0.00007058,0.00006659,0.00012482,-0.00174334, -0.00009362,-0.00060367,0.00178782,0.08512453,-0.08855546,0.00037462,- 0.00017781,0.00017927,0.00004591,0.00000255,0.00022183,-0.01397743,-0. 10147461,0.08914756,0.00031007,0.00052178,-0.00777640,-0.00287324,-0.0 0216503,-0.00051895,-0.00073496,-0.00001426,-0.00002513,-0.00118488,-0 .00080595,0.00094556,0.00126876,-0.00106652,0.00298094,-0.02998366,0.0 1403488,0.02396554,-0.00322638,0.00308336,-0.00072704,0.00098625,-0.00 021444,-0.00077570,-0.00019635,0.00133321,-0.00015296,0.00487939,0.001 10567,0.00142758,-0.00029259,0.00001092,-0.00015872,0.00009706,-0.0000 7072,0.00002256,-0.07673163,0.06685500,0.04873425,0.00314549,-0.001211 79,0.00182961,-0.00000713,-0.00007113,-0.00001930,-0.00002740,-0.00001 798,0.00005761,0.00010216,-0.00015919,0.00030355,0.10410461,-0.0022532 5,0.00129900,-0.00351311,0.00096620,-0.00022393,-0.00013530,0.00023979 ,0.00049646,0.00030492,0.00023932,0.00096521,-0.00048148,-0.00156775,0 .00027875,0.00060962,0.00556453,0.00567247,-0.00294714,0.00095214,-0.0 0168484,0.00005941,-0.00081516,0.00010992,0.00035100,0.00036368,-0.000 75232,-0.00001235,0.01022566,-0.02242106,-0.00740568,0.00008620,-0.000 10949,0.00002064,-0.00002024,-0.00005134,0.00001742,0.06875999,-0.1255 6591,-0.06431344,-0.00257740,-0.00067202,0.00088889,0.00004297,0.00007 603,-0.00002624,-0.00000832,0.00000679,0.00001772,0.00019526,0.0002268 0,-0.00019083,-0.08067373,0.14185077,-0.00651012,-0.00137452,-0.019803 90,-0.00293604,-0.00385075,-0.00063410,-0.00126469,0.00155779,0.000852 21,-0.00082266,-0.00119554,0.00100207,0.00454192,0.00030329,0.00261961 ,0.01256746,-0.01257897,-0.00474949,-0.00234938,0.00387134,-0.00203363 ,0.00116801,-0.00049608,-0.00062512,-0.00029791,0.00146641,-0.00006571 ,0.00017465,0.00088051,0.00638835,-0.00024385,-0.00010383,-0.00040045, -0.00000346,-0.00001567,0.00003725,0.06120590,-0.06646438,-0.07842735, 0.00463629,0.00042988,0.00049815,-0.00005411,0.00000813,-0.00000654,0. 00004172,0.00001150,-0.00000893,0.00010906,0.00008834,0.00020516,-0.06 966017,0.07709325,0.09513844,-0.00117860,-0.00097688,-0.00118948,-0.00 442638,-0.00355289,-0.00444180,0.00016693,-0.00020036,-0.00032859,-0.0 0012793,-0.00008275,0.00028253,0.00013370,-0.00034905,-0.00001570,-0.0 0191458,-0.00066074,-0.00040638,-0.02312523,0.01480581,0.01842870,0.00 183480,0.00232754,0.00348533,-0.00028093,0.00030105,-0.00016696,0.0000 9736,0.00018782,0.00006229,0.00000938,0.00000991,0.00000736,0.00000501 ,0.00002200,-0.00006911,0.00093933,0.00028546,0.00042484,-0.11887688,0 .00128618,0.09303723,0.00003078,0.00006984,-0.00007534,-0.00032584,-0. 00007310,-0.00027917,0.00061001,-0.00214513,0.00898201,0.00036398,0.00 028071,-0.00030370,0.14606444,-0.00171739,-0.00098766,-0.00244920,-0.0 0431431,-0.00409277,-0.00521296,-0.00009112,0.00022708,0.00017801,-0.0 0014670,-0.00002247,0.00019668,0.00008088,0.00004634,0.00015567,-0.000 10349,-0.00229483,-0.00062132,0.01974390,0.00007782,-0.01502814,0.0030 0563,-0.00117745,0.00153115,0.00026879,0.00050501,-0.00036851,-0.00000 699,0.00004676,0.00010366,0.00002943,-0.00005162,-0.00001846,-0.000038 64,0.00000776,-0.00002886,0.00144968,-0.00208064,0.00035333,0.00523156 ,-0.03406964,-0.00099369,-0.00006917,-0.00001976,0.00002429,-0.0001051 9,-0.00011773,-0.00020330,-0.01120711,-0.00110112,0.01615102,-0.000474 64,0.00049849,0.00036912,-0.01153579,0.04460602,-0.00082751,0.00160305 ,-0.00233067,-0.01028776,-0.01042976,-0.01103971,-0.00034059,0.0004399 1,0.00016301,-0.00077150,-0.00137422,0.00112502,0.00119039,-0.00059619 ,-0.00089696,-0.00450629,-0.00344050,0.00168471,0.00682941,0.00282969, -0.00199079,0.00470642,0.00035703,0.00210512,-0.00088936,0.00194305,-0 .00028953,-0.00012760,-0.00031277,-0.00003415,0.00003911,-0.00003362,0 .00002128,-0.00001359,-0.00009851,0.00002025,0.00435784,0.00025643,0.0 0094471,0.10531421,-0.00402471,-0.13022696,-0.00004998,0.00011786,-0.0 0004128,-0.00008893,-0.00006535,-0.00042341,0.01335407,0.00730539,-0.0 0840259,-0.00045344,-0.00033770,0.00001327,-0.11743499,0.00586055,0.14 959786||0.00000432,-0.00000092,0.00000453,0.00000400,-0.00000216,0.000 00473,-0.00000047,0.00000132,0.00000346,-0.00000009,-0.00000002,-0.000 00006,0.00000093,-0.00000071,-0.00000024,-0.00000836,-0.00000002,-0.00 000204,0.00000569,0.00000203,0.00000337,-0.00000036,-0.00000047,-0.000 00021,-0.00000009,0.00000029,-0.00000011,-0.00000499,0.00000312,-0.000 00738,0.00000004,0.,0.00000010,0.00000013,-0.00000003,0.00000065,0.000 00738,0.00000067,0.00000168,-0.00000984,-0.00000259,-0.00000459,0.0000 0009,-0.00000002,-0.00000003,0.00000011,-0.00000003,-0.00000008,0.0000 0134,0.00000155,0.00000062,-0.00000214,-0.00000118,-0.00000303,0.00000 230,-0.00000084,-0.00000137|||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 22:17:23 2017.