Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14072. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 C -0.06452 0.31183 0. C -1.29611 -0.00879 0.57157 C -2.34648 0.92363 0.55877 C -2.15379 2.18319 -0.03999 C -0.91339 2.49191 -0.61899 C 0.12829 1.56368 -0.59569 H -3.84394 1.11272 2.09177 H 0.7462 -0.4153 0.01202 H -1.44563 -0.98775 1.02316 C -3.67082 0.58089 1.13759 C -3.23954 3.219 -0.06332 H -0.76153 3.46045 -1.09438 H 1.08763 1.81027 -1.04673 H -3.16895 3.87698 -0.9553 S -4.96748 1.0923 -0.05749 O -4.58315 2.7187 -0.10852 O -4.68999 0.40256 -1.31253 H -3.21176 3.84214 0.85642 H -3.77201 -0.49595 1.3588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3997 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4046 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4033 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5008 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3954 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.106 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.836 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.104 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4345 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.672 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0999 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9467 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9523 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2567 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8652 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.8768 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6984 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.6647 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.6155 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5565 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6732 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.7665 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4392 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9206 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.6397 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9471 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0278 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0236 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.3945 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.1645 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.6355 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.4856 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.3687 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 109.7174 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.0483 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 115.9392 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.8583 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 103.9369 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3238 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 104.185 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.3817 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.0958 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 112.9523 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 123.6153 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3192 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2665 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9491 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3635 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0612 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6192 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5687 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0107 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3126 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6246 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.273 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.961 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0714 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.2093 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.2585 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.4608 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 107.6139 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -133.2467 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -11.8123 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -74.0726 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 45.0667 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.5011 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.2768 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.8496 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.4215 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -150.0038 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -30.9277 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 87.5592 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 30.71 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 149.7861 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -91.727 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.4485 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9935 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.2811 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2769 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -59.282 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 57.5417 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 61.6816 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 178.5054 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 177.497 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -65.6792 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 3.1912 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 126.6139 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -118.9052 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 37.4107 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -74.7235 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064516 0.311828 0.000000 2 6 0 -1.296111 -0.008791 0.571570 3 6 0 -2.346478 0.923629 0.558770 4 6 0 -2.153791 2.183192 -0.039992 5 6 0 -0.913392 2.491909 -0.618992 6 6 0 0.128294 1.563679 -0.595690 7 1 0 -3.843941 1.112717 2.091767 8 1 0 0.746202 -0.415303 0.012015 9 1 0 -1.445626 -0.987752 1.023164 10 6 0 -3.670821 0.580895 1.137590 11 6 0 -3.239537 3.219004 -0.063322 12 1 0 -0.761528 3.460446 -1.094377 13 1 0 1.087635 1.810268 -1.046730 14 1 0 -3.168946 3.876981 -0.955304 15 16 0 -4.967475 1.092299 -0.057486 16 8 0 -4.583154 2.718700 -0.108519 17 8 0 -4.689990 0.402558 -1.312529 18 1 0 -3.211763 3.842137 0.856423 19 1 0 -3.772010 -0.495946 1.358796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427730 1.404579 0.000000 4 C 2.805115 2.431957 1.407886 0.000000 5 C 2.420020 2.795964 2.429066 1.403259 0.000000 6 C 1.399698 2.421588 2.804806 2.429096 1.395444 7 H 4.393286 3.171784 2.151332 2.923512 4.223565 8 H 1.089095 2.156246 3.414140 3.894206 3.406509 9 H 2.154817 1.088419 2.163463 3.418579 3.884326 10 C 3.791035 2.511445 1.485390 2.501087 3.786947 11 C 4.305397 3.820818 2.540334 1.500765 2.499677 12 H 3.405478 3.885455 3.417660 2.163678 1.089549 13 H 2.160652 3.407362 3.893185 3.414592 2.156781 14 H 4.822904 4.575815 3.419234 2.176524 2.668156 15 S 4.965022 3.884202 2.697748 3.017809 4.325481 16 O 5.120830 4.325087 2.944533 2.488628 3.712030 17 O 4.808947 3.903518 3.043899 3.349972 4.371393 18 H 4.806423 4.310512 3.058595 2.162166 3.046715 19 H 4.030426 2.643316 2.165035 3.428268 4.583734 6 7 8 9 10 6 C 0.000000 7 H 4.817099 0.000000 8 H 2.160436 5.265893 0.000000 9 H 3.407009 3.362409 2.480772 0.000000 10 C 4.289918 1.106010 4.665771 2.724929 0.000000 11 C 3.790225 3.073460 5.394440 4.700571 2.930497 12 H 2.153647 5.016434 4.303346 4.973775 4.662347 13 H 1.088383 5.887035 2.488108 4.304740 5.378245 14 H 4.043820 4.169102 5.889634 5.527187 3.936530 15 S 5.145748 2.425290 5.909636 4.230584 1.836043 16 O 4.875362 2.822565 6.183732 4.986239 2.637300 17 O 5.007786 3.579016 5.654688 4.232531 2.659623 18 H 4.296043 3.061937 5.874037 5.145374 3.305373 19 H 4.824359 1.769242 4.715354 2.401371 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694791 0.000000 13 H 4.655754 2.478863 0.000000 14 H 1.110652 2.447142 4.732668 0.000000 15 S 2.740197 4.936928 6.177252 3.434420 0.000000 16 O 1.434452 4.015835 5.819221 2.014608 1.671971 17 O 3.405393 4.983080 5.952583 3.809567 1.458723 18 H 1.111304 3.155148 5.122041 1.812568 3.388121 19 H 4.013328 5.543834 5.892481 4.984098 2.440802 16 17 18 19 16 O 0.000000 17 O 2.612579 0.000000 18 H 2.018400 4.326686 0.000000 19 H 3.625592 2.964114 4.402865 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 6 0 -2.823468 -0.914125 0.155658 2 6 0 -1.609035 -1.421608 -0.306864 3 6 0 -0.509652 -0.567317 -0.492303 4 6 0 -0.635843 0.804713 -0.202902 5 6 0 -1.859740 1.302805 0.269449 6 6 0 -2.950190 0.449710 0.443844 7 1 0 1.001405 -0.815329 -2.003404 8 1 0 -3.672416 -1.581233 0.298425 9 1 0 -1.511252 -2.484787 -0.518392 10 6 0 0.796218 -1.102783 -0.955298 11 6 0 0.504441 1.760050 -0.401340 12 1 0 -1.960521 2.361470 0.506488 13 1 0 -3.896355 0.843288 0.810511 14 1 0 0.466447 2.608919 0.313871 15 16 0 2.114390 -0.397436 0.110517 16 8 0 1.818745 1.214537 -0.220576 17 8 0 1.795331 -0.763446 1.486058 18 1 0 0.513864 2.154614 -1.440199 19 1 0 0.839599 -2.205367 -0.920894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721295 0.7881479 0.6593673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335582055920 -1.727444973155 0.294150914124 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 C2 Shell 2 SP 6 bf 5 - 8 -3.040635072871 -2.686449030852 -0.579889614727 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 C3 Shell 3 SP 6 bf 9 - 12 -0.963102662023 -1.072074519066 -0.930317628019 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 C4 Shell 4 SP 6 bf 13 - 16 -1.201568664069 1.520686461810 -0.383429837389 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 17 - 20 -3.514399944833 2.461943824993 0.509185142234 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 21 - 24 -5.575050293640 0.849828297002 0.838743046784 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 H7 Shell 7 S 6 bf 25 - 25 1.892380950370 -1.540747700566 -3.785885267468 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 H8 Shell 8 S 6 bf 26 - 26 -6.939859701612 -2.988097297654 0.563942092457 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 H9 Shell 9 S 6 bf 27 - 27 -2.855851730278 -4.695567545986 -0.979618471857 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 C10 Shell 10 SP 6 bf 28 - 31 1.504633907565 -2.083957323584 -1.805250903960 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 C11 Shell 11 SP 6 bf 32 - 35 0.953255989673 3.326012766982 -0.758422843514 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 H12 Shell 12 S 6 bf 36 - 36 -3.704847718049 4.462532352704 0.957123474531 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 H13 Shell 13 S 6 bf 37 - 37 -7.363044166339 1.593583692450 1.531644203976 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 H14 Shell 14 S 6 bf 38 - 38 0.881456564002 4.930142048824 0.593130536177 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995617294263 -0.751045153082 0.208847725096 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 O16 Shell 16 SP 6 bf 48 - 51 3.436929789092 2.295143134897 -0.416828967582 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 O17 Shell 17 SP 6 bf 52 - 55 3.392683487348 -1.442704061298 2.808242475928 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 H18 Shell 18 S 6 bf 56 - 56 0.971062553156 4.071631073651 -2.721581175796 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 1.586613105726 -4.167539787675 -1.740236713519 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 344.5163534744 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=1902523. 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) = -0.772092405970E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 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=1.27D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=7.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.73D-05 Max=6.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.48D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=8.49D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.96D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.66D-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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03878 0.31539 -0.19847 -0.10290 0.37636 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00179 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07680 0.32295 -0.16511 0.21086 0.25497 6 1PX 0.03218 -0.00439 0.03383 0.14501 -0.12129 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04450 0.03820 9 3 C 1S 0.19457 0.34956 -0.04124 0.38890 -0.09623 10 1PX 0.05638 -0.10115 0.08501 0.08820 -0.08685 11 1PY 0.01967 0.05662 0.05000 -0.11835 -0.14882 12 1PZ 0.00798 0.03381 -0.01973 -0.05005 0.00393 13 4 C 1S 0.15490 0.37769 0.06917 -0.05807 -0.39549 14 1PX 0.04274 -0.07703 0.13680 0.08759 -0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17608 -0.08996 16 1PZ -0.00762 0.00820 -0.02402 -0.06266 0.00664 17 5 C 1S 0.05697 0.34204 -0.09840 -0.30888 -0.19512 18 1PX 0.02430 0.02681 0.05761 0.04199 -0.16312 19 1PY -0.02306 -0.11714 0.05820 0.02390 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03572 0.31782 -0.18346 -0.29505 0.18301 22 1PX 0.02043 0.11109 -0.03773 -0.04991 -0.04416 23 1PY -0.00580 -0.04054 0.03609 -0.03473 -0.14212 24 1PZ -0.00691 -0.04202 0.01859 0.00899 -0.01203 25 7 H 1S 0.08259 0.03725 0.02933 0.18717 -0.02676 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03930 0.15807 27 9 H 1S 0.02611 0.09301 -0.05303 0.10821 0.10441 28 10 C 1S 0.23713 0.08122 0.03028 0.44594 -0.06252 29 1PX 0.02371 -0.08406 0.00718 -0.09485 0.03073 30 1PY 0.05885 0.02476 0.04056 0.01500 -0.02363 31 1PZ 0.07845 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17022 0.36039 -0.16168 -0.27353 33 1PX 0.03384 -0.04594 0.14918 -0.02102 0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01611 -0.02698 0.00382 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10109 37 13 H 1S 0.00740 0.09044 -0.05953 -0.11855 0.07471 38 14 H 1S 0.04193 0.06477 0.13037 -0.08935 -0.12504 39 15 S 1S 0.57344 -0.16795 -0.05310 0.02660 0.08318 40 1PX -0.18068 0.00705 -0.02524 -0.06853 0.01272 41 1PY 0.00910 0.03228 0.17729 -0.05010 0.14032 42 1PZ 0.17273 -0.12590 -0.18238 -0.16482 -0.05021 43 1D 0 0.04642 -0.02785 -0.04172 -0.02204 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02247 0.00242 45 1D-1 -0.03034 0.01487 0.01051 0.01859 -0.00605 46 1D+2 -0.01174 0.00535 -0.01146 0.00945 -0.02365 47 1D-2 0.00446 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28674 0.04788 0.62554 -0.17026 0.43314 49 1PX -0.06856 -0.05933 -0.19120 0.05577 0.05897 50 1PY -0.12483 0.03424 -0.00035 -0.04992 -0.09654 51 1PZ 0.03418 -0.02234 -0.02800 -0.01731 0.01976 52 17 O 1S 0.47865 -0.25613 -0.33199 -0.23450 -0.09927 53 1PX 0.03299 -0.02937 -0.03627 -0.03361 -0.00041 54 1PY 0.07713 -0.02917 -0.00914 -0.03137 0.01706 55 1PZ -0.26290 0.10949 0.11419 0.04294 0.01595 56 18 H 1S 0.04504 0.06658 0.13794 -0.06161 -0.12117 57 19 H 1S 0.08334 0.02787 -0.00767 0.19465 -0.01524 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27187 0.26244 -0.05534 0.20893 2 1PX 0.10192 -0.13743 -0.02773 0.15719 -0.07409 3 1PY -0.15997 0.06583 -0.10311 -0.21822 -0.12488 4 1PZ -0.06099 0.05360 -0.00963 -0.08696 -0.00472 5 2 C 1S 0.34552 -0.12296 -0.03924 0.32049 -0.14930 6 1PX -0.05209 -0.13262 -0.23154 -0.06168 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01350 0.02907 0.07556 -0.01228 0.05115 9 3 C 1S 0.07490 -0.19302 -0.16121 -0.25309 -0.12623 10 1PX -0.15117 0.19073 -0.00129 -0.08268 0.11633 11 1PY -0.03962 -0.07805 0.20598 -0.26097 0.12342 12 1PZ 0.03225 -0.07521 0.05510 -0.01390 -0.05461 13 4 C 1S 0.02667 -0.18254 0.23769 -0.13989 0.16362 14 1PX 0.12862 0.17100 0.06496 -0.14600 -0.15111 15 1PY 0.00845 0.14587 0.07415 0.30332 0.05242 16 1PZ -0.04356 -0.03746 -0.00943 0.10264 0.05279 17 5 C 1S -0.30932 -0.13755 -0.13248 0.31339 0.11180 18 1PX 0.11910 -0.12388 0.21329 0.04144 0.23509 19 1PY 0.02668 0.02522 -0.00370 0.18038 0.01846 20 1PZ -0.03192 0.04041 -0.06722 0.02102 -0.07043 21 6 C 1S -0.28324 0.24964 -0.17782 -0.18812 -0.20468 22 1PX -0.04487 -0.12301 -0.02665 0.12725 0.08330 23 1PY -0.14700 -0.12007 -0.20096 0.17253 -0.14029 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08225 0.16479 0.16596 -0.02449 0.17947 27 9 H 1S 0.15214 -0.02694 -0.04104 0.24964 -0.07714 28 10 C 1S -0.26095 0.32739 -0.12668 0.09283 0.24587 29 1PX -0.08940 0.08034 0.17923 0.12728 0.02550 30 1PY -0.02482 -0.04387 0.10275 -0.13031 -0.09305 31 1PZ 0.00391 -0.04208 0.05286 -0.02629 -0.19547 32 11 C 1S 0.29789 0.32567 0.02521 0.07283 -0.19852 33 1PX 0.03506 0.01378 -0.24014 -0.03424 0.01501 34 1PY 0.03577 0.08801 -0.06864 0.12857 -0.10316 35 1PZ -0.00677 -0.03947 0.00169 0.02829 0.04938 36 12 H 1S -0.13454 -0.03366 -0.08265 0.24652 0.03863 37 13 H 1S -0.13803 0.15176 -0.11406 -0.11383 -0.18172 38 14 H 1S 0.13759 0.16293 -0.01147 0.10596 -0.12047 39 15 S 1S -0.22251 0.00795 0.35016 0.15175 -0.29712 40 1PX 0.05612 -0.07150 -0.02059 0.00508 -0.00106 41 1PY -0.06073 -0.17854 0.09495 -0.02703 -0.02839 42 1PZ 0.18550 -0.07076 -0.11448 -0.05802 -0.01110 43 1D 0 0.02962 0.01205 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 45 1D-1 -0.01076 0.01949 0.00231 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00986 0.20684 49 1PX -0.14976 -0.16742 0.10767 0.03658 0.05967 50 1PY 0.20094 0.15141 -0.28472 -0.01872 0.09289 51 1PZ -0.02206 -0.06616 0.04777 0.01341 -0.01942 52 17 O 1S 0.29131 -0.02802 -0.32224 -0.11930 0.30770 53 1PX 0.02086 -0.01789 0.00583 0.01219 -0.03203 54 1PY 0.00053 -0.04206 0.04361 -0.00284 -0.06214 55 1PZ -0.00101 -0.01522 -0.08312 -0.04580 0.17360 56 18 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14357 57 19 H 1S -0.10166 0.17164 -0.11246 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56726 1 1 C 1S -0.01634 -0.04392 0.06568 -0.14792 0.07913 2 1PX 0.22500 0.03881 -0.20316 0.18034 0.23953 3 1PY 0.13192 0.28157 0.05853 0.11926 0.02083 4 1PZ -0.03986 0.01499 0.11118 -0.00573 -0.06157 5 2 C 1S -0.05145 -0.00930 -0.09745 0.13776 -0.03224 6 1PX -0.07157 0.15471 0.18506 -0.02248 -0.17055 7 1PY 0.23883 0.15512 0.04436 -0.19484 0.21824 8 1PZ 0.07875 -0.06577 0.01966 0.01279 0.09282 9 3 C 1S -0.07894 -0.03199 0.09509 -0.20778 0.04340 10 1PX -0.16264 -0.18181 0.04118 -0.06423 0.13269 11 1PY 0.08482 -0.15897 -0.16570 0.03851 -0.02850 12 1PZ 0.10260 -0.07634 0.10414 0.10116 -0.04458 13 4 C 1S -0.06494 -0.00211 0.01747 0.16375 -0.19071 14 1PX -0.20311 -0.11454 -0.07732 0.15205 0.15270 15 1PY -0.14762 0.17598 0.05853 0.09806 -0.03109 16 1PZ 0.05717 -0.03237 0.22027 0.10871 0.04620 17 5 C 1S 0.00091 -0.12165 0.00724 -0.13429 0.03486 18 1PX 0.01969 0.13001 0.21944 0.02452 -0.20406 19 1PY -0.24668 -0.14399 0.06637 -0.25651 0.05538 20 1PZ -0.04392 -0.11207 0.03027 0.01163 0.12430 21 6 C 1S -0.07062 0.06366 -0.04043 0.15701 -0.04725 22 1PX 0.28188 -0.00390 -0.09857 -0.02971 0.26677 23 1PY -0.09112 -0.20524 -0.17941 0.03639 0.00383 24 1PZ -0.09964 -0.06059 0.04068 0.05134 -0.05668 25 7 H 1S 0.01102 0.12645 -0.18947 0.04478 0.10860 26 8 H 1S -0.17747 -0.15623 0.12520 -0.22501 -0.10397 27 9 H 1S -0.18726 -0.08273 -0.06590 0.20300 -0.19398 28 10 C 1S 0.02796 0.04666 0.00635 0.02163 0.05163 29 1PX 0.25742 -0.01502 -0.13108 0.19410 -0.12621 30 1PY -0.07229 -0.18356 -0.18453 -0.16197 0.24056 31 1PZ 0.03625 -0.21990 0.22653 -0.06388 -0.09503 32 11 C 1S -0.00888 0.10824 -0.03842 0.00488 0.06933 33 1PX 0.26722 -0.22735 0.03984 -0.07668 -0.02032 34 1PY 0.09816 0.26270 0.11262 -0.28911 0.10207 35 1PZ -0.03263 -0.06288 0.41937 0.29182 0.28517 36 12 H 1S -0.16147 -0.17346 0.04345 -0.24551 0.09349 37 13 H 1S -0.23488 -0.02917 0.00263 0.12016 -0.19928 38 14 H 1S 0.01754 0.16283 0.21594 -0.02939 0.21919 39 15 S 1S 0.14037 0.01168 0.02144 -0.07913 -0.06592 40 1PX -0.03523 0.17938 -0.01272 -0.08757 -0.08649 41 1PY -0.26570 0.19156 -0.06901 0.01360 0.22386 42 1PZ -0.05223 0.02041 0.13566 -0.03923 0.02113 43 1D 0 0.02365 -0.00555 -0.00616 -0.02114 -0.01821 44 1D+1 0.00770 -0.00417 -0.01553 0.00473 0.00158 45 1D-1 0.01158 -0.00567 0.01955 0.02168 0.03072 46 1D+2 0.03058 -0.04244 0.00768 -0.01109 -0.00158 47 1D-2 0.01938 -0.00185 0.01072 -0.01357 -0.02282 48 16 O 1S -0.01752 0.08721 0.04469 -0.05736 -0.12716 49 1PX -0.16919 0.37076 -0.02340 -0.22135 -0.08440 50 1PY 0.26658 -0.14087 0.18257 -0.10666 -0.15129 51 1PZ -0.10890 0.07125 0.29419 0.16618 0.28279 52 17 O 1S -0.15091 0.08018 -0.18418 0.08041 0.07080 53 1PX 0.01714 0.08874 0.01831 -0.08543 -0.08757 54 1PY -0.08370 0.06955 0.02753 -0.01777 0.15118 55 1PZ -0.15824 0.10444 -0.16163 0.10326 0.14080 56 18 H 1S 0.03710 0.15858 -0.25526 -0.25912 -0.12176 57 19 H 1S 0.06035 0.13215 0.12060 0.12920 -0.15158 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 1 1 C 1S 0.05002 0.00584 -0.04387 -0.04105 -0.00524 2 1PX 0.03295 0.06821 0.04314 -0.20429 -0.28272 3 1PY 0.17057 0.02735 -0.20525 0.12910 -0.24630 4 1PZ 0.08326 -0.02463 0.03344 0.05817 0.06487 5 2 C 1S -0.02325 0.06963 0.01145 0.03915 -0.06164 6 1PX 0.11989 0.08014 -0.08407 0.20781 0.17474 7 1PY 0.08736 0.38002 -0.05991 -0.17740 0.06507 8 1PZ 0.08827 0.02288 0.12935 -0.14143 -0.02041 9 3 C 1S -0.01012 0.03913 0.03104 -0.00256 0.02554 10 1PX 0.07401 -0.34830 0.03100 -0.03697 -0.23649 11 1PY -0.24575 -0.00269 0.18526 -0.10749 0.01364 12 1PZ 0.12636 0.07475 0.19198 -0.07621 0.09385 13 4 C 1S -0.07570 -0.01287 0.02762 -0.04861 -0.04646 14 1PX 0.02805 0.06818 -0.02639 -0.26835 -0.13737 15 1PY 0.17622 -0.00165 -0.22112 0.06094 -0.16551 16 1PZ 0.08278 0.00213 0.08493 0.10293 0.03860 17 5 C 1S 0.03898 -0.04789 -0.05737 0.03779 0.04740 18 1PX 0.06598 0.09002 -0.03677 0.21520 -0.06151 19 1PY 0.05472 0.40495 -0.09752 -0.09200 -0.15778 20 1PZ 0.02950 0.06367 0.07814 -0.08442 0.01328 21 6 C 1S -0.01870 -0.04860 0.01296 0.00914 -0.06051 22 1PX 0.11241 -0.34117 -0.07705 -0.04311 0.06956 23 1PY -0.19663 -0.03342 0.19081 -0.16165 0.17304 24 1PZ -0.03141 0.10290 0.13265 -0.02905 0.03439 25 7 H 1S -0.28508 0.13809 -0.07913 0.18060 0.01870 26 8 H 1S -0.05888 -0.05073 0.04721 0.04341 0.29363 27 9 H 1S -0.07692 -0.23014 0.02480 0.17183 -0.06238 28 10 C 1S -0.00330 -0.02844 0.03146 -0.02643 -0.03324 29 1PX -0.03082 0.28549 0.20020 0.09041 0.11137 30 1PY -0.07755 -0.00661 0.03807 0.49087 -0.25802 31 1PZ 0.41450 -0.17214 0.19520 -0.13593 -0.09921 32 11 C 1S 0.01551 -0.01926 0.01656 -0.03427 0.05549 33 1PX -0.06298 0.01937 -0.06579 0.15182 0.16034 34 1PY -0.11264 -0.09138 0.37794 0.12319 0.05569 35 1PZ -0.17302 0.08655 0.10334 0.09007 -0.07604 36 12 H 1S 0.05519 0.26720 -0.07589 -0.07212 -0.08504 37 13 H 1S -0.13820 0.20727 0.13971 -0.01794 -0.02488 38 14 H 1S -0.12898 -0.01098 0.27068 0.08985 0.01862 39 15 S 1S -0.06983 0.04519 0.02126 0.05730 0.00461 40 1PX -0.22669 0.00500 -0.06686 -0.12538 -0.06839 41 1PY 0.02295 -0.07590 -0.05924 -0.01346 0.23846 42 1PZ -0.19341 -0.13111 -0.23155 -0.15903 0.01314 43 1D 0 -0.06563 -0.00521 -0.05436 -0.00062 -0.00794 44 1D+1 0.00119 0.01619 0.01613 0.01262 -0.01348 45 1D-1 -0.00443 0.00165 0.02544 0.01044 0.04549 46 1D+2 -0.00641 -0.00654 -0.00085 0.02758 -0.00953 47 1D-2 0.00769 -0.00547 0.03954 -0.00578 -0.03343 48 16 O 1S -0.02986 -0.01996 0.09289 -0.07629 -0.17795 49 1PX -0.06649 -0.10701 0.35981 -0.14773 -0.28396 50 1PY -0.23613 -0.03350 0.07514 0.00283 -0.24918 51 1PZ -0.19659 -0.05209 0.01936 -0.06869 0.07276 52 17 O 1S 0.18353 0.08013 0.17962 0.08474 0.03613 53 1PX -0.28715 -0.01340 -0.18362 -0.14560 -0.11049 54 1PY -0.12061 -0.11656 -0.18404 -0.04347 0.29112 55 1PZ 0.21432 0.08771 0.23451 0.09437 0.14480 56 18 H 1S 0.08921 -0.09380 0.03984 -0.04635 0.10483 57 19 H 1S 0.05784 -0.01310 0.00118 -0.35779 0.16901 21 22 23 24 25 O O O O O Eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 1 1 C 1S 0.00497 -0.02412 0.00503 -0.00837 0.00297 2 1PX 0.07723 0.23058 -0.10164 0.13936 -0.09188 3 1PY -0.01992 0.00328 0.31069 0.09955 -0.02822 4 1PZ 0.38436 0.05177 0.07962 -0.12394 -0.06761 5 2 C 1S 0.00106 0.03406 0.00140 -0.00408 0.02955 6 1PX 0.14214 -0.13624 0.09842 -0.19913 0.11138 7 1PY -0.09151 0.00871 -0.29038 -0.08825 0.08840 8 1PZ 0.30410 0.15811 -0.08113 -0.00652 -0.02725 9 3 C 1S 0.00719 -0.05159 -0.00483 0.00259 -0.00907 10 1PX 0.07632 0.08410 -0.07333 0.17078 -0.05742 11 1PY -0.05215 0.02398 0.29171 0.10534 -0.12520 12 1PZ 0.24141 0.06430 0.07714 -0.01781 0.07663 13 4 C 1S -0.00425 0.02162 0.00455 -0.01171 0.04427 14 1PX 0.11826 -0.15234 0.14581 -0.20847 0.17314 15 1PY -0.05398 0.00187 -0.29164 -0.11714 0.16419 16 1PZ 0.28498 0.08782 -0.11473 0.02294 0.00309 17 5 C 1S 0.01390 -0.02391 0.00578 0.00715 -0.00979 18 1PX 0.09336 0.22881 -0.12998 0.17252 -0.10835 19 1PY -0.04468 0.04201 0.29117 0.10090 -0.03922 20 1PZ 0.36213 0.01749 0.07945 -0.11309 -0.04213 21 6 C 1S -0.00184 0.01091 -0.00367 0.00087 0.01006 22 1PX 0.15983 -0.21544 0.11817 -0.21376 0.05348 23 1PY -0.11887 -0.03381 -0.30343 -0.07866 0.08094 24 1PZ 0.35753 0.16951 -0.10730 -0.06012 -0.12031 25 7 H 1S 0.12312 0.05850 0.01392 -0.14042 -0.01911 26 8 H 1S 0.00534 -0.15670 -0.08185 -0.16451 0.07569 27 9 H 1S 0.03339 -0.02148 0.26240 0.05754 -0.04855 28 10 C 1S 0.00067 0.05039 -0.04547 0.06407 0.05778 29 1PX -0.02059 -0.05180 0.20084 -0.06815 0.21206 30 1PY 0.06661 0.03459 -0.13354 -0.03765 0.13043 31 1PZ -0.15364 -0.04379 -0.05190 0.21179 0.14463 32 11 C 1S 0.01872 -0.05856 -0.01471 -0.02964 -0.00001 33 1PX 0.01925 0.05232 0.02493 0.22607 -0.11358 34 1PY -0.04741 0.08741 0.07333 0.10538 -0.16264 35 1PZ -0.07082 -0.18467 -0.02868 -0.01003 0.06789 36 12 H 1S 0.02830 0.00364 0.26996 0.05616 -0.04581 37 13 H 1S -0.04941 0.19366 -0.20996 0.11669 -0.04542 38 14 H 1S -0.04951 -0.07509 0.03258 0.04241 -0.07050 39 15 S 1S 0.03613 -0.15408 -0.00969 0.12116 0.06394 40 1PX 0.20863 -0.27758 -0.04809 0.17384 0.01945 41 1PY 0.02574 0.13648 0.03462 0.10884 -0.03861 42 1PZ 0.02458 0.17450 0.00782 -0.06397 -0.07110 43 1D 0 0.03865 0.05198 0.00369 0.00379 0.08959 44 1D+1 0.03598 -0.08034 -0.02354 0.09548 0.03696 45 1D-1 -0.02005 0.04337 0.04460 0.06644 0.15140 46 1D+2 -0.00144 0.04302 0.01055 0.01902 0.10716 47 1D-2 -0.01756 0.02433 0.01368 -0.03417 0.04117 48 16 O 1S -0.01804 0.00233 -0.00228 -0.11630 0.04916 49 1PX 0.02121 0.05283 0.08170 -0.20789 0.20754 50 1PY -0.01872 0.10468 0.07337 -0.06299 0.38698 51 1PZ -0.17906 0.01130 0.09906 -0.03174 -0.17363 52 17 O 1S -0.00265 -0.10742 -0.00123 0.06868 0.01792 53 1PX 0.31703 -0.38656 -0.14536 0.41188 0.06826 54 1PY 0.04149 0.43160 0.14381 0.22939 0.58361 55 1PZ 0.03978 -0.22710 0.01339 0.37945 0.22070 56 18 H 1S 0.05077 0.13265 0.03936 0.02302 -0.11266 57 19 H 1S -0.05147 -0.00644 0.09478 0.07092 -0.06863 26 27 28 29 30 O O O O V Eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 0.00063 1 1 C 1S -0.00258 -0.00315 -0.00437 -0.00996 -0.00343 2 1PX 0.03413 0.04862 -0.14975 -0.01372 0.13612 3 1PY -0.03854 -0.03237 0.08105 -0.00446 -0.08065 4 1PZ 0.16801 0.19308 -0.43892 0.05637 0.45382 5 2 C 1S 0.01885 0.00438 0.01103 0.02216 0.00523 6 1PX 0.08577 0.16852 -0.00077 -0.00331 -0.07563 7 1PY 0.00692 -0.09011 0.01899 0.03761 0.05081 8 1PZ 0.14607 0.50758 -0.08116 -0.16352 -0.25634 9 3 C 1S -0.01281 -0.00276 -0.01484 -0.02120 -0.02848 10 1PX -0.01901 0.06597 0.08686 -0.11893 -0.09007 11 1PY -0.06129 -0.03539 -0.06741 0.05367 0.03509 12 1PZ 0.02701 0.31210 0.39845 -0.12969 -0.21023 13 4 C 1S -0.00722 -0.01159 -0.01343 -0.02444 0.01283 14 1PX -0.06062 -0.05923 0.13234 -0.05137 0.16252 15 1PY 0.08412 0.01197 -0.09563 0.01367 -0.07139 16 1PZ -0.14892 -0.17281 0.48414 -0.12907 0.44301 17 5 C 1S 0.01625 -0.00689 0.00511 -0.01226 0.01284 18 1PX -0.00214 -0.16566 0.04275 0.00447 -0.07846 19 1PY 0.00717 0.09965 -0.02060 -0.01618 0.05613 20 1PZ -0.08990 -0.49673 0.11587 0.09340 -0.30527 21 6 C 1S -0.00482 -0.00078 -0.00291 -0.00125 0.00001 22 1PX 0.01037 -0.09705 -0.11226 0.06497 -0.04827 23 1PY -0.00524 0.05801 0.06344 -0.03324 0.02671 24 1PZ 0.06428 -0.32479 -0.35145 0.18281 -0.15318 25 7 H 1S 0.00866 0.07372 0.09231 -0.05132 -0.03372 26 8 H 1S 0.01633 0.00531 0.00629 0.01544 0.00249 27 9 H 1S -0.01655 0.00747 0.00286 0.00884 -0.00392 28 10 C 1S 0.04982 0.01878 0.03854 0.11643 -0.01567 29 1PX 0.12454 0.03955 0.07342 0.28395 -0.03301 30 1PY 0.12500 0.03730 0.07068 0.11288 -0.03236 31 1PZ 0.08343 -0.05100 -0.03912 0.22182 -0.02235 32 11 C 1S -0.00913 -0.00616 0.00968 -0.03117 0.04733 33 1PX -0.00763 -0.02457 -0.02085 -0.12105 0.14455 34 1PY -0.08820 0.04824 0.01053 0.10188 -0.07313 35 1PZ -0.26025 0.08566 -0.15595 0.01135 0.01061 36 12 H 1S -0.00964 0.00236 0.00263 -0.00014 -0.00140 37 13 H 1S 0.00680 -0.00521 -0.00023 -0.00885 0.00113 38 14 H 1S -0.22891 0.08577 -0.08596 0.07065 -0.05935 39 15 S 1S 0.04356 -0.12917 -0.13812 -0.37824 0.07146 40 1PX -0.01128 -0.07213 -0.07811 -0.44781 -0.23853 41 1PY -0.05940 0.02837 0.02988 -0.01295 0.26616 42 1PZ 0.00583 0.05720 0.08703 0.10234 0.04822 43 1D 0 -0.06065 0.03948 0.01320 0.11053 -0.00630 44 1D+1 0.05755 0.01984 0.03385 0.14096 0.04200 45 1D-1 0.09650 -0.05235 -0.03103 -0.04875 -0.01238 46 1D+2 0.00022 -0.02515 -0.03378 -0.06533 0.00759 47 1D-2 0.00147 -0.00717 -0.00070 0.01106 0.04560 48 16 O 1S 0.01901 0.01283 0.01401 0.07507 -0.11066 49 1PX -0.03412 -0.03336 0.05202 0.00059 0.16468 50 1PY 0.20210 -0.12302 -0.05938 -0.19441 0.16691 51 1PZ 0.74655 -0.12362 0.13801 -0.02021 -0.04867 52 17 O 1S 0.01188 -0.01653 -0.01994 -0.03069 -0.01883 53 1PX 0.09281 0.12638 0.14948 0.46266 0.08392 54 1PY -0.10860 -0.01615 -0.09140 0.05735 -0.15422 55 1PZ 0.18163 -0.10931 -0.08007 -0.14112 0.06262 56 18 H 1S 0.19948 -0.07078 0.16481 -0.00360 0.04831 57 19 H 1S -0.07086 -0.02015 -0.03955 -0.01210 0.03263 31 32 33 34 35 V V V V V Eigenvalues -- 0.00461 0.01189 0.03006 0.05317 0.09012 1 1 C 1S -0.00100 -0.00166 0.00008 -0.00570 -0.00668 2 1PX -0.02120 -0.08803 0.01803 0.02352 0.11596 3 1PY 0.01362 0.05194 -0.01159 -0.01370 -0.06950 4 1PZ -0.05674 -0.26986 0.04646 0.09668 0.39989 5 2 C 1S 0.01230 0.00772 0.01986 0.02365 0.00308 6 1PX -0.11203 0.07389 0.05031 0.01773 -0.12351 7 1PY 0.07930 -0.02384 0.00347 0.02275 0.06686 8 1PZ -0.40932 0.20152 0.07500 -0.02434 -0.37934 9 3 C 1S -0.00903 -0.05126 0.01367 -0.00751 -0.01257 10 1PX 0.15075 -0.02848 0.00109 -0.01659 0.08917 11 1PY -0.08426 -0.00914 0.00924 0.03660 -0.04992 12 1PZ 0.48190 0.07375 -0.16875 -0.05756 0.37831 13 4 C 1S -0.00194 0.03285 -0.02067 -0.01571 0.02445 14 1PX -0.02462 -0.04699 -0.00870 -0.01325 -0.09917 15 1PY 0.01335 0.07697 -0.00131 0.01058 0.07845 16 1PZ -0.08405 -0.28722 -0.01412 -0.00125 -0.32354 17 5 C 1S 0.00771 0.00699 0.02527 -0.00406 -0.02331 18 1PX -0.11901 0.06649 0.06963 0.02326 0.08949 19 1PY 0.07414 -0.03686 -0.03441 -0.01572 -0.05774 20 1PZ -0.40313 0.18901 0.11294 0.08458 0.36622 21 6 C 1S -0.00404 -0.00097 -0.00386 0.00004 0.00854 22 1PX 0.14149 0.02291 -0.04804 -0.03655 -0.11411 23 1PY -0.08837 -0.00865 0.02300 0.02457 0.07538 24 1PZ 0.46919 0.06982 -0.14176 -0.12058 -0.38631 25 7 H 1S 0.07439 0.01677 -0.06329 0.06955 0.05944 26 8 H 1S 0.00171 0.00311 0.00475 0.00775 0.00300 27 9 H 1S -0.00198 -0.00065 -0.00235 0.00494 -0.00125 28 10 C 1S 0.05574 -0.01529 0.16307 0.14829 -0.02596 29 1PX 0.08091 -0.05342 0.29869 0.22878 -0.07745 30 1PY 0.04615 -0.03711 0.13342 0.12948 -0.02840 31 1PZ 0.05758 -0.04120 0.24928 0.18053 -0.02865 32 11 C 1S 0.02604 0.04592 0.08385 -0.01214 -0.04619 33 1PX 0.06188 0.18395 0.18803 -0.04362 -0.08495 34 1PY -0.03348 -0.07964 -0.11209 0.01615 0.07023 35 1PZ 0.01538 0.03049 0.03400 -0.01137 -0.03574 36 12 H 1S -0.00172 0.00063 -0.00037 -0.00164 0.00268 37 13 H 1S 0.00224 0.00106 0.00728 -0.00151 -0.00950 38 14 H 1S 0.00444 -0.00665 -0.00995 0.03622 0.01711 39 15 S 1S -0.04180 0.13891 -0.20634 0.00089 0.02976 40 1PX 0.17931 -0.30988 0.45417 0.23458 -0.02688 41 1PY 0.16716 0.50377 0.38333 -0.02145 0.06984 42 1PZ 0.06769 0.15458 -0.18379 0.69542 -0.08276 43 1D 0 -0.00329 -0.03050 0.16142 -0.28867 0.04476 44 1D+1 -0.00920 0.06851 -0.05966 0.16548 -0.03580 45 1D-1 -0.01961 -0.01519 -0.08099 0.11184 -0.01366 46 1D+2 0.03298 0.04768 0.05612 0.03833 0.04274 47 1D-2 0.03241 0.07495 0.11990 0.01801 -0.00848 48 16 O 1S -0.04055 -0.16564 -0.10678 0.04486 0.01400 49 1PX 0.01293 0.14896 0.06720 -0.04772 -0.09991 50 1PY 0.01236 0.29893 -0.01309 -0.10544 0.07154 51 1PZ -0.01836 -0.11639 0.06761 -0.14616 -0.00091 52 17 O 1S 0.00882 -0.04330 0.12006 -0.15015 0.01673 53 1PX -0.05241 0.09272 -0.07900 -0.20242 0.02857 54 1PY -0.06217 -0.28195 -0.04360 -0.11112 -0.01656 55 1PZ -0.06511 0.11350 -0.36364 0.21978 -0.01836 56 18 H 1S -0.02317 -0.09362 0.00146 -0.02238 -0.07396 57 19 H 1S -0.00841 0.04141 0.04728 -0.00383 -0.01242 36 37 38 39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S -0.00285 0.07507 -0.03386 0.07243 -0.01085 2 1PX 0.03135 0.13593 -0.09288 -0.00906 0.24236 3 1PY -0.04997 -0.03542 0.16508 0.17104 -0.01808 4 1PZ 0.03587 -0.03985 0.05841 0.04424 -0.07529 5 2 C 1S -0.01861 0.03380 0.11586 -0.01852 0.03853 6 1PX -0.03041 0.19949 0.02260 0.00149 0.37674 7 1PY -0.03010 0.03583 0.16343 0.14385 0.14605 8 1PZ -0.06134 -0.06740 0.02258 0.00465 -0.09553 9 3 C 1S -0.02505 0.13260 -0.21917 0.34415 -0.32294 10 1PX 0.06467 0.40000 -0.23527 0.22610 0.09038 11 1PY -0.16646 -0.06416 0.30655 0.36040 0.20880 12 1PZ 0.04817 -0.10758 0.12393 0.04013 0.02410 13 4 C 1S -0.07226 0.14378 0.15905 -0.33734 -0.24738 14 1PX -0.05370 0.38525 0.15465 -0.28096 0.06741 15 1PY -0.17451 0.18099 0.32910 0.30062 -0.22620 16 1PZ -0.16559 -0.09668 -0.00902 0.10363 -0.05564 17 5 C 1S 0.09473 0.03754 -0.08008 0.02611 0.01924 18 1PX 0.11569 0.21666 -0.01754 -0.02927 0.29350 19 1PY -0.09214 0.02606 0.12211 0.14137 -0.06074 20 1PZ 0.03552 -0.05471 0.03725 0.05463 -0.10514 21 6 C 1S -0.02340 0.07577 0.01431 -0.07094 -0.01249 22 1PX -0.04281 0.12502 0.04877 -0.02518 0.18545 23 1PY -0.05117 0.07838 0.17509 0.17147 -0.00368 24 1PZ -0.05902 -0.02919 0.01414 0.02918 -0.05682 25 7 H 1S 0.03993 -0.07561 0.06553 -0.13041 -0.15011 26 8 H 1S -0.01819 0.05547 0.07730 0.03985 0.23392 27 9 H 1S -0.04119 -0.04271 0.10228 0.20252 0.05510 28 10 C 1S -0.03977 -0.16930 0.12978 -0.11920 0.02825 29 1PX 0.02239 0.31667 -0.32120 0.16438 -0.13426 30 1PY -0.06146 -0.15565 0.18622 0.00781 0.22167 31 1PZ -0.02664 -0.17128 0.15118 -0.17061 -0.07001 32 11 C 1S 0.25058 -0.21588 -0.09884 0.18253 0.04363 33 1PX 0.40291 0.29803 0.40556 -0.05756 -0.17005 34 1PY -0.39949 0.29298 0.14332 -0.14470 -0.12242 35 1PZ 0.09137 -0.07851 -0.00912 0.09350 -0.05324 36 12 H 1S 0.04532 -0.04469 -0.09085 -0.21325 0.10079 37 13 H 1S 0.04042 0.05712 -0.06248 -0.04414 0.23132 38 14 H 1S 0.11674 0.00595 -0.01916 -0.11103 0.09632 39 15 S 1S -0.05836 -0.00244 -0.03606 0.00485 0.00754 40 1PX -0.06578 -0.02914 0.03499 -0.03719 -0.00009 41 1PY -0.27931 -0.02029 -0.12010 -0.02498 -0.01128 42 1PZ 0.04077 0.01957 -0.01938 0.01566 -0.00756 43 1D 0 -0.10724 -0.00560 -0.07219 -0.00168 0.00753 44 1D+1 0.00585 0.00228 -0.01197 0.00038 -0.00641 45 1D-1 -0.03830 0.00620 -0.08021 -0.00390 -0.00138 46 1D+2 -0.23011 -0.07935 -0.07917 -0.06377 0.09182 47 1D-2 -0.01548 -0.03305 -0.03530 -0.01725 -0.03914 48 16 O 1S -0.09769 -0.01660 -0.04293 -0.01398 0.02220 49 1PX 0.44185 -0.02325 0.11151 0.08090 -0.00988 50 1PY -0.20389 -0.04940 -0.12111 0.00352 0.03220 51 1PZ 0.05967 0.00862 0.04273 -0.00721 0.00553 52 17 O 1S -0.02030 -0.00714 0.00538 -0.00825 -0.00029 53 1PX 0.00216 -0.00162 -0.00503 0.00053 0.00484 54 1PY 0.10846 0.00522 0.06801 0.00492 -0.00537 55 1PZ 0.04926 0.01549 -0.00564 0.01922 0.00147 56 18 H 1S 0.03144 -0.02453 0.01277 0.00625 -0.04386 57 19 H 1S -0.09056 -0.04701 0.11702 0.13049 0.23855 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17879 0.18103 0.18814 0.19308 1 1 C 1S 0.11565 -0.17199 0.14349 -0.09580 -0.12711 2 1PX -0.10638 -0.05208 0.34856 -0.12543 -0.11822 3 1PY 0.45130 -0.19981 -0.08407 0.05437 0.02730 4 1PZ 0.11215 -0.02444 -0.12617 0.04070 0.04349 5 2 C 1S -0.01674 -0.14673 -0.20243 0.23715 0.14842 6 1PX -0.19943 -0.24269 0.31071 0.07512 -0.07189 7 1PY 0.04341 -0.15215 -0.12043 0.26147 0.10548 8 1PZ 0.07588 0.05324 -0.10269 0.04557 0.03379 9 3 C 1S -0.03773 0.31440 -0.00973 -0.11968 -0.06420 10 1PX -0.03668 -0.29545 -0.00735 0.20493 0.07491 11 1PY -0.21023 0.10700 0.11130 0.24358 0.01025 12 1PZ -0.04838 0.09041 -0.02049 -0.07788 0.00562 13 4 C 1S -0.03083 -0.35859 0.06846 -0.16812 -0.08471 14 1PX 0.06324 0.24508 -0.22322 0.12623 0.11338 15 1PY -0.26398 0.13695 0.07538 -0.00412 -0.07046 16 1PZ -0.05134 -0.03912 0.07493 0.00256 -0.13602 17 5 C 1S -0.04992 0.06649 -0.23469 0.28592 0.10074 18 1PX 0.32135 0.37652 -0.06011 -0.06268 0.10695 19 1PY 0.17724 -0.00175 0.18488 -0.22389 -0.10501 20 1PZ -0.07111 -0.11979 0.05539 -0.03514 -0.02132 21 6 C 1S -0.07486 0.20598 0.06890 -0.17831 -0.01068 22 1PX 0.16724 0.23339 0.16602 -0.21463 -0.01964 23 1PY 0.52206 -0.13055 0.03625 -0.14076 -0.04557 24 1PZ 0.04714 -0.09220 -0.04454 0.04348 -0.01277 25 7 H 1S 0.10754 0.19901 0.37161 0.33464 0.01206 26 8 H 1S 0.09907 -0.02882 0.13399 0.00630 0.02214 27 9 H 1S 0.11343 0.00245 0.00604 0.08055 -0.00571 28 10 C 1S 0.01801 -0.05963 -0.02746 -0.03830 -0.01109 29 1PX 0.00815 -0.03985 -0.05545 -0.03862 -0.00056 30 1PY -0.13490 -0.01944 -0.25396 -0.29322 -0.01301 31 1PZ 0.07626 0.14099 0.26749 0.23155 0.00271 32 11 C 1S -0.00967 0.08259 0.01331 0.05860 -0.12768 33 1PX -0.10200 -0.01451 -0.00425 -0.05594 -0.05084 34 1PY -0.06540 0.06671 -0.03296 0.02928 0.05963 35 1PZ -0.03833 -0.04175 0.16768 -0.14727 0.58883 36 12 H 1S -0.10694 0.01061 -0.00647 -0.01327 0.04251 37 13 H 1S 0.00146 0.13507 0.10050 -0.00609 0.01170 38 14 H 1S 0.08719 -0.09333 -0.10945 0.03978 -0.33648 39 15 S 1S 0.00328 -0.00470 -0.00400 -0.00225 0.00685 40 1PX 0.00004 0.00360 -0.00649 -0.01445 -0.00332 41 1PY 0.02933 0.00275 0.01806 0.02203 0.00738 42 1PZ -0.00711 -0.00905 -0.02041 -0.03388 0.01477 43 1D 0 0.01722 -0.01617 -0.03731 -0.05078 -0.00406 44 1D+1 -0.01519 -0.02370 -0.06909 -0.14097 -0.00420 45 1D-1 0.04289 -0.01059 -0.01679 0.01713 -0.03739 46 1D+2 0.04680 0.00031 -0.00588 0.03662 0.06004 47 1D-2 0.03869 0.01530 0.06632 0.04179 -0.00823 48 16 O 1S 0.01253 0.00272 -0.00979 0.00906 0.00472 49 1PX -0.03079 0.00036 0.00974 -0.02383 -0.01771 50 1PY 0.02158 -0.00145 -0.00048 0.01364 0.00442 51 1PZ -0.00406 0.00554 -0.01643 0.01097 -0.06662 52 17 O 1S 0.00292 0.00284 0.00533 0.00852 -0.00547 53 1PX 0.00866 0.00737 0.02434 0.04438 0.00148 54 1PY -0.01708 0.00584 0.00699 -0.00037 -0.00471 55 1PZ -0.00720 -0.00266 -0.00160 -0.00581 0.01354 56 18 H 1S -0.00791 -0.12304 0.15633 -0.18346 0.58552 57 19 H 1S -0.17672 0.01969 -0.27805 -0.28155 0.00037 46 47 48 49 50 V V V V V Eigenvalues -- 0.20037 0.20229 0.20957 0.21105 0.21652 1 1 C 1S 0.41160 0.18195 -0.00680 -0.08357 -0.04466 2 1PX 0.07362 -0.02131 0.04955 0.01361 0.02379 3 1PY 0.06030 -0.05887 0.08010 0.09003 0.01397 4 1PZ -0.00497 -0.00280 0.00199 0.00885 -0.00565 5 2 C 1S -0.24458 -0.10041 -0.30435 0.00448 0.04741 6 1PX 0.13217 0.03973 -0.11473 -0.08227 0.01169 7 1PY -0.10924 -0.04840 0.22359 0.06664 0.01297 8 1PZ -0.06434 -0.01878 0.06675 0.04418 0.00020 9 3 C 1S -0.01564 0.08715 0.11572 0.03625 -0.01532 10 1PX -0.13447 -0.04110 -0.07765 0.13522 0.06504 11 1PY -0.10149 0.00869 -0.05344 -0.14955 0.01038 12 1PZ 0.02298 0.00141 0.02625 -0.09511 -0.02412 13 4 C 1S -0.00616 -0.05364 0.03427 0.09035 -0.02622 14 1PX 0.15013 0.08594 0.03826 -0.09221 0.00863 15 1PY -0.09145 0.09128 0.16022 -0.03353 -0.02968 16 1PZ -0.07085 -0.00809 0.01464 0.03478 0.00359 17 5 C 1S 0.29217 0.15740 -0.15958 -0.23373 0.04024 18 1PX -0.07464 -0.02898 -0.10920 -0.01008 0.01602 19 1PY -0.07732 0.01657 -0.33722 -0.16484 0.01092 20 1PZ 0.01654 0.01122 -0.03189 -0.03401 -0.00644 21 6 C 1S -0.37747 -0.08377 -0.25368 0.06208 0.04704 22 1PX -0.09089 -0.05952 0.07365 -0.04310 -0.06220 23 1PY 0.05857 0.00064 -0.05291 0.08849 0.00008 24 1PZ 0.03108 0.01724 -0.03433 0.03213 0.02074 25 7 H 1S 0.07400 0.20723 -0.07537 0.30529 0.21636 26 8 H 1S -0.23731 -0.19222 0.07258 0.12105 0.05775 27 9 H 1S 0.06646 0.01976 0.45599 0.05040 -0.03198 28 10 C 1S -0.07117 -0.22257 0.06811 -0.37918 -0.20133 29 1PX -0.03249 0.00358 0.01149 0.11189 -0.06346 30 1PY 0.12830 0.10084 -0.06317 0.19134 -0.00616 31 1PZ 0.06101 0.11526 -0.05767 0.16832 0.11128 32 11 C 1S 0.18332 -0.39832 -0.13147 0.09524 -0.07839 33 1PX 0.00033 0.01051 0.06120 -0.00790 -0.07286 34 1PY 0.23625 -0.29123 -0.03340 0.06939 -0.05172 35 1PZ 0.07651 -0.03231 -0.01266 -0.01219 -0.02709 36 12 H 1S -0.15761 -0.16071 0.39619 0.32241 -0.03726 37 13 H 1S 0.20171 0.01730 0.27162 -0.12675 -0.08767 38 14 H 1S -0.31833 0.48506 0.10366 -0.11040 0.08985 39 15 S 1S -0.00146 -0.00711 0.00575 -0.00842 0.05089 40 1PX 0.01012 -0.02701 0.01484 -0.03689 0.05648 41 1PY -0.01378 0.00965 0.00501 0.00116 0.00754 42 1PZ 0.00231 -0.00788 0.00210 -0.00172 -0.02670 43 1D 0 -0.02477 -0.01454 0.09477 -0.17605 0.31132 44 1D+1 0.03826 -0.14211 0.13919 -0.25302 0.68762 45 1D-1 -0.10426 0.08682 0.07220 -0.20599 -0.27373 46 1D+2 -0.05729 0.20581 -0.04603 -0.00580 -0.34773 47 1D-2 -0.03032 -0.04483 0.04843 -0.13234 0.08161 48 16 O 1S 0.00430 0.00128 -0.00469 -0.00626 -0.00158 49 1PX 0.00095 -0.01953 -0.01271 0.01031 -0.05915 50 1PY -0.00385 0.01105 -0.00945 0.03797 0.09635 51 1PZ -0.00327 0.00282 0.00023 0.00535 0.02286 52 17 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 53 1PX -0.01399 0.04647 -0.03372 0.05612 -0.17149 54 1PY 0.02629 -0.02962 -0.01551 0.04098 0.04234 55 1PZ 0.00898 -0.00210 -0.00992 0.03271 0.02515 56 18 H 1S -0.12016 0.30498 0.07900 -0.09305 0.03546 57 19 H 1S 0.15215 0.23361 -0.11137 0.39151 0.11774 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23755 1 1 C 1S -0.35161 -0.01888 -0.05807 -0.08425 -0.00508 2 1PX 0.25258 0.17160 0.14492 -0.26651 -0.00100 3 1PY 0.24515 -0.01075 -0.17907 -0.23227 0.00063 4 1PZ -0.03539 -0.05384 -0.07668 0.03917 0.00139 5 2 C 1S -0.01517 -0.14580 -0.31551 0.02956 0.00351 6 1PX -0.18169 0.03525 0.01569 -0.04771 -0.00347 7 1PY -0.08930 0.05099 0.26680 0.33256 0.00619 8 1PZ 0.04021 -0.00621 0.03959 0.07407 -0.00177 9 3 C 1S 0.06991 -0.01547 -0.04727 -0.13438 -0.00732 10 1PX -0.04919 -0.02754 -0.06707 0.16018 0.01360 11 1PY -0.14239 -0.05091 -0.12423 -0.11979 -0.01699 12 1PZ -0.01082 0.00840 -0.00328 -0.07557 0.00753 13 4 C 1S 0.09141 -0.00645 0.01442 0.16804 0.00820 14 1PX 0.01920 0.05913 0.07690 -0.12823 0.01193 15 1PY -0.00760 -0.04380 -0.11862 -0.12877 -0.01120 16 1PZ -0.00654 -0.03796 -0.04342 0.01835 -0.00491 17 5 C 1S 0.22558 0.06574 0.15257 -0.05492 0.00937 18 1PX -0.19327 0.04851 0.05879 -0.05068 -0.00030 19 1PY 0.14324 -0.03749 0.13528 0.30475 0.00207 20 1PZ 0.08853 -0.01843 0.00795 0.07287 0.00039 21 6 C 1S -0.19522 0.16059 0.25544 0.04508 -0.00170 22 1PX 0.00989 -0.24458 -0.20040 0.31974 -0.00140 23 1PY -0.24217 0.04528 -0.06227 -0.17085 -0.00467 24 1PZ -0.04928 0.08378 0.05155 -0.12945 -0.00034 25 7 H 1S 0.02284 0.09546 -0.08891 0.10864 -0.02038 26 8 H 1S 0.53578 0.12699 0.04836 -0.23622 0.00280 27 9 H 1S -0.05295 0.13229 0.44375 0.25663 -0.00098 28 10 C 1S -0.05886 -0.12368 0.11145 -0.14465 -0.06455 29 1PX 0.03788 -0.07967 0.03680 0.00461 -0.03004 30 1PY 0.04864 0.04453 -0.00843 0.04194 0.08286 31 1PZ 0.00592 0.02679 -0.02813 0.04898 -0.06247 32 11 C 1S -0.02782 0.10165 -0.03743 0.08184 -0.03922 33 1PX 0.02591 0.07196 -0.04579 0.00885 -0.03437 34 1PY 0.02037 0.06996 0.00146 0.03466 0.01756 35 1PZ -0.01270 0.04697 -0.00387 0.00257 -0.00105 36 12 H 1S -0.30269 0.00165 -0.20304 -0.21461 -0.00854 37 13 H 1S 0.22995 -0.32947 -0.31480 0.28728 0.00164 38 14 H 1S 0.02436 -0.11762 0.02658 -0.06181 0.01382 39 15 S 1S -0.00450 -0.02630 0.00983 -0.00606 0.01111 40 1PX -0.00649 -0.00743 0.00389 -0.00647 -0.01023 41 1PY 0.00169 -0.04035 0.01833 -0.00817 -0.04481 42 1PZ 0.00445 -0.00373 0.00577 -0.00325 -0.00791 43 1D 0 -0.01795 0.26090 -0.16864 0.08915 -0.14768 44 1D+1 -0.05249 0.09886 -0.08283 0.02374 -0.16990 45 1D-1 0.01828 0.68504 -0.37629 0.20382 0.02166 46 1D+2 0.01791 0.10066 0.00668 -0.04159 -0.21698 47 1D-2 -0.03808 0.06057 -0.03402 -0.01826 0.92328 48 16 O 1S -0.00092 0.01029 -0.00083 0.00089 0.01490 49 1PX -0.00088 0.06225 -0.03382 0.02031 -0.08987 50 1PY -0.00470 -0.13927 0.06445 -0.02805 -0.02707 51 1PZ -0.00077 -0.01687 0.00741 -0.00603 -0.00270 52 17 O 1S -0.00025 0.00886 -0.00432 0.00167 -0.00394 53 1PX 0.01119 -0.00274 0.01074 -0.00319 0.06173 54 1PY -0.00407 -0.11074 0.05995 -0.03087 0.04755 55 1PZ -0.00016 -0.06857 0.03537 -0.01633 0.03815 56 18 H 1S 0.00204 -0.03860 0.01837 -0.05254 0.01737 57 19 H 1S 0.07581 0.10387 -0.09083 0.10653 0.09709 56 57 V V Eigenvalues -- 0.24178 0.27440 1 1 C 1S -0.01455 0.00103 2 1PX -0.01619 0.00077 3 1PY 0.00178 -0.00059 4 1PZ 0.00507 -0.00051 5 2 C 1S 0.01305 -0.00111 6 1PX -0.01654 0.00179 7 1PY 0.01266 -0.00176 8 1PZ 0.00729 0.00001 9 3 C 1S 0.02540 -0.00539 10 1PX 0.04848 -0.01148 11 1PY -0.01785 0.00355 12 1PZ -0.01377 -0.00204 13 4 C 1S 0.03461 0.00616 14 1PX -0.02757 0.00184 15 1PY 0.01902 0.00440 16 1PZ 0.00697 -0.00026 17 5 C 1S -0.02761 -0.00123 18 1PX -0.02086 -0.00128 19 1PY 0.01141 0.00106 20 1PZ 0.00963 0.00057 21 6 C 1S -0.00400 0.00023 22 1PX 0.02321 0.00020 23 1PY -0.00745 0.00013 24 1PZ -0.00886 -0.00008 25 7 H 1S 0.02565 -0.00701 26 8 H 1S -0.00025 -0.00034 27 9 H 1S 0.00106 0.00014 28 10 C 1S -0.10063 0.04804 29 1PX -0.02154 0.02988 30 1PY -0.06510 0.02038 31 1PZ -0.06739 0.03680 32 11 C 1S 0.09816 0.02961 33 1PX 0.10914 0.04255 34 1PY 0.02169 0.00219 35 1PZ -0.01415 -0.00543 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02136 -0.00008 38 14 H 1S -0.04870 -0.00832 39 15 S 1S -0.02090 0.06447 40 1PX -0.03975 -0.00601 41 1PY -0.13013 -0.09585 42 1PZ -0.02587 0.23505 43 1D 0 -0.02511 0.74538 44 1D+1 0.32986 -0.39161 45 1D-1 -0.24253 -0.24710 46 1D+2 0.80453 0.06073 47 1D-2 0.24900 0.06889 48 16 O 1S 0.01905 0.01861 49 1PX 0.09227 0.02738 50 1PY -0.16871 -0.09247 51 1PZ 0.07883 0.03658 52 17 O 1S 0.00099 -0.13250 53 1PX -0.00377 -0.06903 54 1PY 0.03590 -0.10046 55 1PZ 0.00025 0.31814 56 18 H 1S -0.05930 -0.01216 57 19 H 1S 0.01341 -0.01035 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX -0.05720 1.02437 3 1PY -0.04074 0.04363 1.00491 4 1PZ 0.00841 -0.00587 -0.00787 0.97659 5 2 C 1S 0.29254 0.43411 -0.17092 -0.16579 1.10822 6 1PX -0.42369 -0.41390 0.21040 0.37077 0.00547 7 1PY 0.18799 0.20822 0.01989 -0.18041 -0.06678 8 1PZ 0.16226 0.37068 -0.18186 0.53130 -0.01552 9 3 C 1S -0.00344 -0.01782 -0.00278 0.00836 0.29913 10 1PX -0.00039 0.00511 -0.00650 -0.00040 -0.37257 11 1PY 0.00255 0.02241 0.00637 -0.00702 -0.29468 12 1PZ 0.00055 0.00584 0.00056 0.00628 0.06362 13 4 C 1S -0.02408 -0.01046 -0.01140 0.00172 -0.00767 14 1PX 0.01407 -0.02861 0.03240 -0.08678 0.00044 15 1PY 0.00840 0.02974 -0.01963 0.04812 0.01020 16 1PZ -0.00308 -0.08761 0.04504 -0.29261 0.00345 17 5 C 1S 0.00149 -0.00860 -0.00588 -0.00059 -0.02290 18 1PX -0.00008 0.00685 0.02082 0.00044 0.00192 19 1PY 0.01043 -0.00863 0.01748 0.00348 0.01582 20 1PZ 0.00215 -0.00136 -0.00295 0.01104 0.00347 21 6 C 1S 0.28934 -0.03706 0.48029 0.09805 0.00146 22 1PX 0.05160 0.14205 0.03467 0.16438 -0.00890 23 1PY -0.47771 0.04119 -0.59272 -0.24039 0.00514 24 1PZ -0.10427 0.16558 -0.23888 0.55965 0.00317 25 7 H 1S -0.00146 -0.00053 -0.00048 0.00524 0.01958 26 8 H 1S 0.57089 -0.62271 -0.48955 0.10371 -0.01935 27 9 H 1S -0.01574 -0.01423 0.00239 0.00751 0.56974 28 10 C 1S 0.02415 0.03186 -0.01039 -0.01716 -0.01891 29 1PX -0.03552 -0.05028 0.02101 0.00875 0.03042 30 1PY 0.00717 0.01278 -0.00339 -0.00423 0.01796 31 1PZ 0.01222 0.01223 -0.00311 -0.02141 -0.00712 32 11 C 1S 0.00429 0.00000 0.00070 -0.00753 0.01967 33 1PX -0.00533 -0.00362 0.00043 -0.00892 -0.03034 34 1PY -0.00785 -0.00118 -0.00316 0.00766 -0.02505 35 1PZ 0.00100 0.00760 -0.00468 0.02185 0.00324 36 12 H 1S 0.04421 -0.00365 0.06244 0.01192 0.00893 37 13 H 1S -0.01811 -0.00134 -0.01915 -0.00211 0.04384 38 14 H 1S -0.00128 0.00610 -0.00359 0.02451 -0.00645 39 15 S 1S 0.00079 0.00345 -0.00252 0.00682 0.00416 40 1PX 0.00501 0.00937 -0.00351 0.00657 -0.02468 41 1PY 0.00137 0.00198 0.00041 -0.00887 -0.01276 42 1PZ 0.00315 0.00414 -0.00018 -0.00672 -0.01577 43 1D 0 -0.00245 -0.00369 0.00100 0.00262 0.00797 44 1D+1 -0.00116 -0.00220 0.00111 -0.00282 0.00677 45 1D-1 -0.00071 -0.00125 0.00038 0.00113 0.00469 46 1D+2 0.00186 0.00339 -0.00085 0.00034 -0.00060 47 1D-2 0.00010 -0.00100 0.00078 -0.00322 0.00186 48 16 O 1S -0.00015 0.00094 -0.00086 0.00626 0.00505 49 1PX 0.00231 -0.00765 0.00623 -0.02877 -0.00044 50 1PY 0.00172 0.00150 0.00014 -0.00260 0.00325 51 1PZ -0.00115 -0.00351 0.00159 -0.00407 0.00247 52 17 O 1S -0.00049 -0.00070 0.00015 0.00074 0.00146 53 1PX -0.00142 -0.00424 0.00192 -0.00713 0.00707 54 1PY -0.00130 -0.00073 -0.00045 0.00801 0.00749 55 1PZ 0.00070 0.00129 -0.00078 -0.00039 0.00208 56 18 H 1S -0.00171 -0.01435 0.00702 -0.04160 -0.00050 57 19 H 1S 0.00467 0.00622 -0.00031 -0.00363 -0.01573 6 7 8 9 10 6 1PX 0.98561 7 1PY -0.01299 1.06835 8 1PZ 0.01357 0.01178 1.03208 9 3 C 1S 0.39320 0.30942 -0.06793 1.07875 10 1PX -0.29549 -0.37458 0.21889 -0.01158 0.92137 11 1PY -0.38715 -0.15928 -0.02446 0.00099 0.01715 12 1PZ 0.22227 -0.02432 0.57738 -0.00556 0.01180 13 4 C 1S -0.01237 -0.01999 0.00051 0.30460 -0.03365 14 1PX 0.00338 -0.01749 -0.00120 0.05385 0.15125 15 1PY 0.01777 0.02032 -0.00678 -0.47539 0.02779 16 1PZ 0.00870 0.00835 0.00864 -0.10851 0.15543 17 5 C 1S 0.00474 -0.01593 -0.00383 -0.00588 -0.00003 18 1PX -0.04674 0.01283 -0.08397 -0.01298 -0.00031 19 1PY 0.01191 -0.00155 0.05971 0.01447 0.01604 20 1PZ -0.08321 0.05357 -0.29251 0.00421 0.00292 21 6 C 1S 0.00284 -0.01075 -0.00285 -0.02481 0.01424 22 1PX 0.00926 0.00849 -0.00508 -0.01301 -0.02311 23 1PY -0.02108 0.01621 0.00907 0.00764 0.00347 24 1PZ -0.01248 0.00228 -0.00618 0.00712 -0.09067 25 7 H 1S 0.03814 0.00545 0.05676 0.00785 0.00175 26 8 H 1S 0.01660 -0.01088 -0.00557 0.04745 -0.04661 27 9 H 1S 0.07292 -0.77894 -0.15699 -0.01343 0.02419 28 10 C 1S -0.01739 0.00758 0.00600 0.24636 0.38536 29 1PX 0.02650 0.02360 -0.01652 -0.43721 -0.50019 30 1PY -0.00210 -0.00638 0.00839 0.17242 0.23995 31 1PZ -0.02198 0.00324 -0.03542 0.15114 0.23437 32 11 C 1S 0.02512 0.02040 0.00086 -0.00498 0.00214 33 1PX -0.03487 -0.03342 0.01227 0.02383 0.01358 34 1PY -0.03057 -0.02239 0.00094 0.01213 -0.01908 35 1PZ 0.00291 0.00478 -0.00556 0.00685 -0.00986 36 12 H 1S -0.00064 0.00420 0.00100 0.04540 -0.00268 37 13 H 1S -0.05427 0.02511 0.02056 0.00718 -0.00718 38 14 H 1S -0.00853 -0.00660 -0.00158 0.03493 -0.01461 39 15 S 1S 0.00336 0.00282 -0.00554 0.01395 0.01498 40 1PX -0.00551 -0.02465 0.06204 -0.00553 -0.01854 41 1PY -0.01075 -0.01770 0.02635 0.01634 0.02655 42 1PZ -0.01266 -0.01336 0.02317 0.00738 0.01946 43 1D 0 0.00798 0.00572 -0.00707 -0.01473 -0.02448 44 1D+1 0.00159 0.00563 -0.01348 -0.00072 0.00571 45 1D-1 0.00345 0.00540 -0.00862 -0.00786 -0.00873 46 1D+2 -0.00157 -0.00221 0.00468 0.01317 0.02740 47 1D-2 0.00049 0.00253 -0.00459 -0.00127 0.00228 48 16 O 1S 0.00533 0.00720 -0.00592 -0.01214 -0.01125 49 1PX -0.00068 -0.00280 -0.00078 0.02702 0.02799 50 1PY 0.00180 -0.00060 -0.00068 0.01791 0.02317 51 1PZ 0.00164 0.00243 -0.00501 -0.00649 -0.00857 52 17 O 1S 0.00172 0.00109 -0.00100 -0.00336 -0.00474 53 1PX 0.00192 0.00554 -0.01511 0.01037 0.01149 54 1PY 0.00616 0.01038 -0.01501 -0.01802 -0.02005 55 1PZ -0.00052 0.00248 -0.00807 0.01404 0.01759 56 18 H 1S -0.00021 -0.00089 0.00146 0.00454 0.01388 57 19 H 1S -0.01700 -0.01513 -0.01334 0.00762 0.00925 11 12 13 14 15 11 1PY 0.94389 12 1PZ -0.00951 0.95550 13 4 C 1S 0.48046 0.09502 1.10108 14 1PX 0.05053 0.16299 0.01621 0.98443 15 1PY -0.57586 -0.23017 0.00904 -0.01089 0.98574 16 1PZ -0.23865 0.56093 -0.00561 0.01949 -0.01371 17 5 C 1S -0.00391 0.00290 0.29796 -0.41751 0.17198 18 1PX -0.01356 0.00324 0.43587 -0.40796 0.21133 19 1PY 0.01264 -0.00366 -0.18040 0.20312 0.02566 20 1PZ 0.00552 -0.00122 -0.16859 0.36561 -0.18142 21 6 C 1S -0.00395 -0.00526 -0.00184 0.00293 -0.00050 22 1PX 0.00515 -0.09325 -0.01695 0.01012 -0.01743 23 1PY -0.02762 0.05480 -0.00254 0.01106 0.00250 24 1PZ 0.05064 -0.28822 0.00528 -0.00946 0.01321 25 7 H 1S 0.00456 -0.03951 0.00041 0.01729 -0.01359 26 8 H 1S -0.03949 0.00772 0.00675 -0.00612 -0.00310 27 9 H 1S 0.00305 -0.00565 0.04517 0.00791 -0.05924 28 10 C 1S -0.15631 -0.12075 -0.01261 -0.00344 0.02236 29 1PX 0.25099 0.26254 0.01995 0.01034 -0.02549 30 1PY -0.00956 -0.08482 -0.01972 0.01350 0.03333 31 1PZ -0.09538 0.08539 -0.00271 -0.00629 0.02636 32 11 C 1S -0.01258 0.00943 0.25124 0.34796 0.26604 33 1PX 0.03403 0.01457 -0.34643 -0.31914 -0.36147 34 1PY 0.02239 -0.00091 -0.33570 -0.41505 -0.23241 35 1PZ 0.00695 -0.03236 0.07335 0.10726 0.06180 36 12 H 1S 0.05916 0.01081 -0.01496 0.02708 -0.00300 37 13 H 1S 0.00267 0.00316 0.04648 -0.05374 0.02360 38 14 H 1S 0.05242 -0.02762 -0.01138 -0.01389 -0.00787 39 15 S 1S -0.00978 -0.02870 -0.00683 -0.00494 -0.00546 40 1PX -0.01242 -0.04290 0.02727 0.03907 -0.00164 41 1PY 0.00900 0.00907 -0.02331 -0.00872 -0.04330 42 1PZ -0.00584 0.01001 0.00444 0.00464 -0.01176 43 1D 0 0.00760 0.00430 0.00235 0.00193 0.00913 44 1D+1 0.00116 0.01034 -0.00911 -0.01193 0.00436 45 1D-1 -0.00046 0.00316 0.00700 0.00386 0.00979 46 1D+2 -0.00913 -0.00523 0.00806 0.01056 0.00981 47 1D-2 -0.00088 0.00869 0.00573 0.00712 0.00890 48 16 O 1S -0.00683 -0.00718 0.02344 0.01212 0.03596 49 1PX 0.01004 0.04577 0.04666 0.05414 0.03459 50 1PY -0.00740 -0.00859 0.03591 0.02675 0.03093 51 1PZ 0.00336 0.01132 -0.00778 -0.00967 -0.00332 52 17 O 1S 0.00273 0.00030 -0.00047 0.00121 0.00056 53 1PX 0.00265 0.01159 -0.00991 -0.01682 0.00181 54 1PY 0.00079 -0.00017 0.01117 0.00978 0.01889 55 1PZ -0.00971 -0.00698 -0.00516 -0.01099 -0.00097 56 18 H 1S 0.00147 0.06866 -0.01005 -0.02409 -0.00805 57 19 H 1S -0.01731 0.00497 0.03671 -0.00042 -0.04852 16 17 18 19 20 16 1PZ 1.04007 17 5 C 1S 0.16293 1.10515 18 1PX 0.36828 -0.01086 0.97072 19 1PY -0.18320 0.06826 -0.00395 1.06044 20 1PZ 0.50342 0.01705 0.00877 0.01295 0.98888 21 6 C 1S -0.00111 0.29248 -0.37788 -0.30805 0.05675 22 1PX -0.01300 0.39204 -0.30231 -0.38588 0.22746 23 1PY 0.00259 0.29582 -0.38737 -0.15974 -0.03817 24 1PZ -0.01792 -0.06644 0.22807 -0.04035 0.59949 25 7 H 1S 0.05999 0.00288 0.00439 -0.00221 0.00082 26 8 H 1S 0.00151 0.04404 -0.04807 -0.04047 0.00657 27 9 H 1S -0.01347 0.00982 0.00102 -0.00486 -0.00234 28 10 C 1S 0.00318 0.01968 0.02656 -0.01398 -0.00959 29 1PX -0.02375 -0.03605 -0.04922 0.02177 0.01967 30 1PY 0.00931 0.01539 0.01905 -0.00799 -0.00680 31 1PZ -0.04064 0.00768 0.00813 -0.00434 -0.01116 32 11 C 1S -0.04712 -0.02757 -0.02166 -0.01257 0.01566 33 1PX 0.10425 0.00551 0.00229 -0.01034 0.01399 34 1PY 0.04815 0.00728 0.02560 -0.00342 -0.02152 35 1PZ 0.12160 -0.01597 -0.01739 0.00395 -0.02716 36 12 H 1S -0.00685 0.56979 -0.07111 0.77710 0.17154 37 13 H 1S 0.02130 -0.01944 0.01139 0.01475 0.00104 38 14 H 1S 0.02341 -0.01145 -0.01846 0.01531 -0.02898 39 15 S 1S 0.00390 0.01011 0.01168 -0.00322 -0.00886 40 1PX 0.04393 -0.00148 -0.00451 0.00369 -0.00117 41 1PY 0.04347 -0.00083 0.00174 -0.00378 0.00684 42 1PZ 0.02036 -0.00007 0.00122 0.00048 0.00426 43 1D 0 -0.00672 -0.00237 -0.00344 0.00107 -0.00080 44 1D+1 -0.01196 0.00067 0.00151 -0.00104 0.00057 45 1D-1 -0.01199 0.00180 0.00104 0.00090 -0.00191 46 1D+2 0.00399 0.00360 0.00350 -0.00005 -0.00434 47 1D-2 -0.00449 -0.00307 -0.00307 0.00005 0.00362 48 16 O 1S -0.02276 0.00814 0.00788 0.00175 -0.01339 49 1PX -0.00556 -0.04154 -0.03452 0.00324 0.05759 50 1PY -0.00692 0.00383 0.00653 0.00037 0.00090 51 1PZ -0.01975 -0.00224 -0.00428 0.00042 0.00501 52 17 O 1S -0.00081 -0.00125 -0.00186 0.00022 -0.00002 53 1PX -0.01672 -0.00166 0.00052 -0.00162 0.00677 54 1PY -0.01674 0.00157 -0.00189 0.00256 -0.01111 55 1PZ -0.00636 0.00624 0.00824 -0.00202 -0.00267 56 18 H 1S -0.02885 0.01412 0.03533 -0.01777 0.05522 57 19 H 1S -0.02574 -0.00470 -0.00623 0.00334 0.00241 21 22 23 24 25 21 6 C 1S 1.10479 22 1PX -0.06333 1.04667 23 1PY 0.02342 -0.03207 0.99013 24 1PZ 0.02194 -0.01381 0.00478 1.02285 25 7 H 1S -0.00107 -0.01325 0.00810 -0.03938 0.80712 26 8 H 1S -0.01899 -0.00413 0.02033 0.00629 0.00330 27 9 H 1S 0.04405 0.00735 -0.06169 -0.01444 0.00236 28 10 C 1S 0.00450 0.00295 0.00149 0.00044 0.51082 29 1PX -0.00726 0.00151 0.00012 0.00930 0.15818 30 1PY 0.00528 0.00135 0.00024 -0.00598 0.24327 31 1PZ 0.00395 0.01157 -0.00408 0.02740 -0.77032 32 11 C 1S 0.02623 0.03221 0.02393 -0.01072 0.00485 33 1PX -0.02510 -0.03156 -0.02120 -0.00788 0.00733 34 1PY -0.02357 -0.03019 -0.02318 0.01170 -0.00937 35 1PZ 0.00941 0.00709 0.01030 -0.01342 -0.00713 36 12 H 1S -0.01664 -0.01526 -0.00994 0.00435 -0.00021 37 13 H 1S 0.57125 -0.69365 0.28927 0.26812 0.00074 38 14 H 1S 0.00273 0.00331 0.00072 -0.00138 -0.00481 39 15 S 1S -0.00136 -0.00264 -0.00138 0.00002 -0.00750 40 1PX 0.00206 -0.01009 0.00809 -0.04137 0.01073 41 1PY -0.00076 -0.00734 0.00129 -0.02010 0.01971 42 1PZ 0.00017 -0.00452 0.00149 -0.01276 -0.05309 43 1D 0 0.00023 0.00213 0.00013 0.00405 0.04404 44 1D+1 -0.00041 0.00226 -0.00187 0.00917 -0.00084 45 1D-1 -0.00018 0.00163 -0.00068 0.00573 -0.01002 46 1D+2 0.00084 -0.00072 0.00070 -0.00337 -0.00222 47 1D-2 0.00117 0.00241 0.00090 0.00172 -0.00765 48 16 O 1S 0.00035 0.00168 -0.00027 0.00717 -0.00578 49 1PX 0.01069 0.01470 0.00954 -0.00354 0.00659 50 1PY 0.00240 0.00166 0.00187 -0.00084 0.00653 51 1PZ -0.00081 0.00204 -0.00165 0.00712 0.01664 52 17 O 1S 0.00018 0.00059 0.00026 0.00010 0.02012 53 1PX -0.00033 0.00343 -0.00247 0.01257 -0.00367 54 1PY 0.00022 0.00397 -0.00058 0.01057 -0.00030 55 1PZ -0.00117 -0.00042 -0.00231 0.00633 -0.05622 56 18 H 1S -0.00261 -0.00223 -0.00286 0.00397 0.01597 57 19 H 1S -0.00078 0.00184 -0.00361 0.00987 0.04016 26 27 28 29 30 26 8 H 1S 0.85443 27 9 H 1S -0.01331 0.84621 28 10 C 1S -0.00730 -0.01385 1.13317 29 1PX 0.01377 0.01538 0.06862 1.11516 30 1PY -0.00308 -0.00752 -0.00066 0.04088 1.18801 31 1PZ -0.00443 -0.00666 0.00868 0.02798 -0.02282 32 11 C 1S 0.00599 -0.00691 -0.02695 -0.01463 -0.01766 33 1PX -0.00768 0.01151 -0.02154 -0.05975 -0.00785 34 1PY -0.00565 0.00925 0.02530 0.01383 0.00979 35 1PZ 0.00179 -0.00110 -0.00694 -0.00611 -0.00720 36 12 H 1S -0.01327 0.00960 -0.00875 0.01249 -0.00798 37 13 H 1S -0.01260 -0.01230 0.00530 -0.00977 0.00200 38 14 H 1S -0.00026 0.00678 0.00220 -0.00374 -0.00350 39 15 S 1S -0.00007 -0.00073 0.07342 0.13374 0.07757 40 1PX -0.00447 -0.00474 -0.32211 -0.39310 -0.26152 41 1PY -0.00372 0.00267 -0.14447 -0.21795 -0.01312 42 1PZ -0.00372 -0.00155 -0.18402 -0.27161 -0.14789 43 1D 0 0.00216 0.00132 0.03246 0.06961 0.04717 44 1D+1 0.00087 0.00089 0.09470 0.13173 0.08723 45 1D-1 0.00105 -0.00036 0.04934 0.08238 0.01373 46 1D+2 -0.00105 -0.00101 0.01461 -0.00176 0.04443 47 1D-2 0.00040 -0.00015 0.03427 0.04438 0.00644 48 16 O 1S 0.00130 -0.00214 0.01482 0.02843 -0.00614 49 1PX 0.00079 0.00258 0.02319 0.02789 0.01562 50 1PY -0.00015 -0.00044 0.03711 0.05268 0.05749 51 1PZ 0.00078 0.00069 0.03039 0.03569 0.00687 52 17 O 1S 0.00049 0.00041 0.00716 0.01414 0.01109 53 1PX 0.00130 0.00148 0.11267 0.14440 0.09088 54 1PY 0.00232 -0.00119 0.04922 0.06545 0.00192 55 1PZ -0.00021 -0.00085 0.06143 0.08497 0.03715 56 18 H 1S 0.00015 0.00192 0.00602 0.00306 0.00367 57 19 H 1S -0.00393 0.02148 0.51136 0.02319 -0.82637 31 32 33 34 35 31 1PZ 1.17274 32 11 C 1S -0.02428 1.09685 33 1PX -0.03963 -0.06764 0.80118 34 1PY 0.03251 0.09019 0.06876 0.99355 35 1PZ -0.01326 -0.02256 -0.03201 0.04363 1.11938 36 12 H 1S -0.00536 -0.01474 0.00837 0.01687 -0.00370 37 13 H 1S 0.00194 -0.00895 0.00629 0.01004 -0.00315 38 14 H 1S -0.00074 0.52598 -0.02869 0.61174 0.55370 39 15 S 1S 0.12777 0.05558 0.10953 -0.04434 0.01452 40 1PX -0.39544 0.01447 0.05842 -0.03488 0.00676 41 1PY -0.18013 0.03174 -0.03849 0.04964 -0.01723 42 1PZ -0.12060 -0.01138 -0.01523 0.00553 -0.02040 43 1D 0 -0.01738 -0.00774 -0.00798 0.00603 0.00675 44 1D+1 0.10841 -0.00470 -0.01223 0.00839 -0.00484 45 1D-1 0.06162 0.00451 0.03132 -0.02258 -0.00073 46 1D+2 0.02462 0.01011 0.04704 -0.02877 0.00769 47 1D-2 0.04681 -0.01605 -0.03292 0.02590 -0.00775 48 16 O 1S 0.02616 0.07789 0.27179 -0.13152 0.04285 49 1PX 0.01933 -0.36818 -0.63527 0.40389 -0.12428 50 1PY 0.04211 0.10491 0.24288 0.01702 0.02701 51 1PZ 0.00642 -0.04001 -0.08627 0.03184 0.08756 52 17 O 1S -0.01454 -0.00283 -0.01110 0.00533 0.00169 53 1PX 0.11609 -0.00478 -0.03181 0.01708 -0.00261 54 1PY 0.03245 0.00017 0.04468 -0.03042 0.01256 55 1PZ 0.11255 0.02338 0.05285 -0.02749 0.00490 56 18 H 1S -0.00011 0.52509 0.01910 0.26275 -0.78052 57 19 H 1S 0.05451 0.00735 -0.00341 -0.00064 -0.00056 36 37 38 39 40 36 12 H 1S 0.85288 37 13 H 1S -0.01319 0.85009 38 14 H 1S 0.02027 -0.00217 0.85355 39 15 S 1S -0.00010 0.00238 0.00514 1.83438 40 1PX 0.00138 -0.00069 -0.02895 0.31065 1.07473 41 1PY 0.00159 0.00048 0.05879 -0.04628 0.00102 42 1PZ 0.00109 0.00046 -0.02895 -0.14243 -0.05842 43 1D 0 -0.00047 -0.00090 0.00925 -0.05696 -0.08209 44 1D+1 -0.00071 0.00017 0.00238 -0.05299 -0.05178 45 1D-1 -0.00008 0.00010 -0.02994 0.05326 0.02738 46 1D+2 -0.00083 0.00062 -0.01669 0.04826 0.03586 47 1D-2 -0.00105 -0.00086 0.00142 -0.00523 -0.04439 48 16 O 1S -0.00003 0.00107 -0.00248 -0.00271 -0.07387 49 1PX -0.00614 -0.00876 0.01445 0.04177 0.19053 50 1PY -0.00199 0.00024 -0.01230 -0.16121 0.27992 51 1PZ -0.00032 -0.00068 -0.06233 0.07227 -0.07293 52 17 O 1S -0.00007 -0.00039 0.00886 0.08119 -0.08101 53 1PX -0.00061 -0.00019 0.01578 -0.04940 0.31411 54 1PY -0.00063 -0.00022 -0.01417 0.09847 -0.12836 55 1PZ -0.00013 0.00175 -0.01418 -0.23854 0.36159 56 18 H 1S 0.00540 0.00279 -0.00536 0.01217 -0.01789 57 19 H 1S 0.00707 0.00028 0.00744 0.00263 0.01344 41 42 43 44 45 41 1PY 0.73857 42 1PZ 0.03790 0.76694 43 1D 0 -0.03563 0.14627 0.09151 44 1D+1 -0.02056 -0.06240 0.02125 0.09338 45 1D-1 0.01769 -0.07637 -0.00652 0.00964 0.10802 46 1D+2 -0.05850 -0.02721 0.01221 -0.01656 0.05333 47 1D-2 -0.06193 -0.00730 0.00977 -0.00442 0.01005 48 16 O 1S 0.26548 -0.03144 -0.00879 0.01201 -0.05118 49 1PX 0.02677 -0.03567 0.01327 -0.03083 0.00351 50 1PY -0.62452 0.09669 0.07165 -0.05027 0.19236 51 1PZ 0.16141 0.25789 -0.14684 0.02959 0.14511 52 17 O 1S -0.08608 0.33513 0.06235 -0.02012 -0.03729 53 1PX -0.08389 0.25646 0.17892 0.31627 -0.06845 54 1PY 0.47944 0.28988 0.20673 -0.01528 0.25139 55 1PZ 0.25050 -0.62968 -0.15151 0.12327 0.21227 56 18 H 1S 0.06732 0.02786 -0.01980 0.00576 0.00293 57 19 H 1S -0.04923 0.00654 -0.01866 -0.01243 0.01324 46 47 48 49 50 46 1D+2 0.05197 47 1D-2 0.01242 0.01775 48 16 O 1S -0.06531 0.01398 1.86245 49 1PX -0.01178 0.08951 0.20430 1.38012 50 1PY 0.19927 0.09182 0.10198 0.13372 1.46552 51 1PZ -0.05741 -0.02129 -0.01165 -0.04586 0.11539 52 17 O 1S -0.00644 0.00606 0.02156 0.01371 -0.02614 53 1PX -0.09103 -0.05061 0.04548 -0.05920 -0.11926 54 1PY 0.15139 0.01154 -0.09956 0.04438 0.20678 55 1PZ 0.05227 -0.03348 -0.05158 -0.02849 0.00168 56 18 H 1S -0.01611 0.00126 -0.00447 0.01355 0.01926 57 19 H 1S -0.02607 0.01070 0.01583 -0.01148 -0.05097 51 52 53 54 55 51 1PZ 1.87777 52 17 O 1S -0.06012 1.88394 53 1PX -0.00784 -0.05225 1.77187 54 1PY -0.13394 -0.07020 0.01182 1.65143 55 1PZ 0.11238 0.25710 0.03736 0.11555 1.36792 56 18 H 1S 0.06478 -0.00419 0.00241 -0.03491 0.00726 57 19 H 1S -0.00315 -0.00202 -0.00748 0.02728 0.00824 56 57 56 18 H 1S 0.86075 57 19 H 1S 0.00339 0.81078 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.00000 1.02437 3 1PY 0.00000 0.00000 1.00491 4 1PZ 0.00000 0.00000 0.00000 0.97659 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10822 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PX 0.98561 7 1PY 0.00000 1.06835 8 1PZ 0.00000 0.00000 1.03208 9 3 C 1S 0.00000 0.00000 0.00000 1.07875 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92137 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.94389 12 1PZ 0.00000 0.95550 13 4 C 1S 0.00000 0.00000 1.10108 14 1PX 0.00000 0.00000 0.00000 0.98443 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98574 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.04007 17 5 C 1S 0.00000 1.10515 18 1PX 0.00000 0.00000 0.97072 19 1PY 0.00000 0.00000 0.00000 1.06044 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98888 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 6 C 1S 1.10479 22 1PX 0.00000 1.04667 23 1PY 0.00000 0.00000 0.99013 24 1PZ 0.00000 0.00000 0.00000 1.02285 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80712 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85443 27 9 H 1S 0.00000 0.84621 28 10 C 1S 0.00000 0.00000 1.13317 29 1PX 0.00000 0.00000 0.00000 1.11516 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18801 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.17274 32 11 C 1S 0.00000 1.09685 33 1PX 0.00000 0.00000 0.80118 34 1PY 0.00000 0.00000 0.00000 0.99355 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.11938 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85288 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.85355 39 15 S 1S 0.00000 0.00000 0.00000 1.83438 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.73857 42 1PZ 0.00000 0.76694 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09338 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10802 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D+2 0.05197 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38012 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46552 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.87777 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65143 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36792 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 0.86075 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.80712 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17274 32 11 C 1S 1.09685 33 1PX 0.80118 34 1PY 0.99355 35 1PZ 1.11938 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73857 42 1PZ 0.76694 43 1D 0 0.09151 44 1D+1 0.09338 45 1D-1 0.10802 46 1D+2 0.05197 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38012 50 1PY 1.46552 51 1PZ 1.87777 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65143 55 1PZ 1.36792 56 18 H 1S 0.86075 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.807117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853553 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777249 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585866 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860750 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111155 2 C -0.194254 3 C 0.100500 4 C -0.111319 5 C -0.125206 6 C -0.164443 7 H 0.192883 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010968 12 H 0.147115 13 H 0.149909 14 H 0.146447 15 S 1.222751 16 O -0.585866 17 O -0.675157 18 H 0.139250 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034415 2 C -0.040459 3 C 0.100500 4 C -0.111319 5 C 0.021909 6 C -0.014534 10 C -0.226969 11 C 0.274729 15 S 1.222751 16 O -0.585866 17 O -0.675157 APT charges: 1 1 C -0.111155 2 C -0.194254 3 C 0.100500 4 C -0.111319 5 C -0.125206 6 C -0.164443 7 H 0.192883 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010968 12 H 0.147115 13 H 0.149909 14 H 0.146447 15 S 1.222751 16 O -0.585866 17 O -0.675157 18 H 0.139250 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034415 2 C -0.040459 3 C 0.100500 4 C -0.111319 5 C 0.021909 6 C -0.014534 10 C -0.226969 11 C 0.274729 15 S 1.222751 16 O -0.585866 17 O -0.675157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6185 Y= 0.1596 Z= -3.7740 Tot= 3.8277 N-N= 3.445163534744D+02 E-N=-6.173547207371D+02 KE=-3.445378115889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160611 -0.946818 2 O -1.103384 -1.079038 3 O -1.066609 -0.930367 4 O -0.999373 -0.990456 5 O -0.981918 -0.939561 6 O -0.920228 -0.884581 7 O -0.864861 -0.843795 8 O -0.808204 -0.729557 9 O -0.784475 -0.773748 10 O -0.704607 -0.677331 11 O -0.649153 -0.585667 12 O -0.614000 -0.546832 13 O -0.605525 -0.563890 14 O -0.579894 -0.574297 15 O -0.567256 -0.527895 16 O -0.547351 -0.484172 17 O -0.528225 -0.507402 18 O -0.526364 -0.456193 19 O -0.514896 -0.487293 20 O -0.490340 -0.426838 21 O -0.477015 -0.449576 22 O -0.468104 -0.387541 23 O -0.447664 -0.433646 24 O -0.439972 -0.360059 25 O -0.406693 -0.299232 26 O -0.398218 -0.294314 27 O -0.359301 -0.384734 28 O -0.351569 -0.381439 29 O -0.323499 -0.280618 30 V 0.000632 -0.244970 31 V 0.004608 -0.274507 32 V 0.011890 -0.160582 33 V 0.030056 -0.154386 34 V 0.053171 -0.121439 35 V 0.090118 -0.236926 36 V 0.115161 -0.137755 37 V 0.123884 -0.211234 38 V 0.138620 -0.195344 39 V 0.160813 -0.229685 40 V 0.169832 -0.217468 41 V 0.174435 -0.173055 42 V 0.178791 -0.214514 43 V 0.181035 -0.221548 44 V 0.188141 -0.220741 45 V 0.193079 -0.243358 46 V 0.200373 -0.248420 47 V 0.202286 -0.261646 48 V 0.209569 -0.247691 49 V 0.211051 -0.232286 50 V 0.216524 -0.130300 51 V 0.220709 -0.229565 52 V 0.222611 -0.147359 53 V 0.223792 -0.208094 54 V 0.227153 -0.189567 55 V 0.237555 -0.121035 56 V 0.241775 -0.103812 57 V 0.274401 -0.031708 Total kinetic energy from orbitals=-3.445378115889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.737 0.297 97.827 -10.864 -0.128 49.217 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 6 0.000059487 0.000034492 0.000098764 2 6 0.000042514 0.000026212 0.000033430 3 6 0.000020398 -0.000042375 -0.000045713 4 6 -0.000027779 -0.000000871 -0.000070034 5 6 0.000028021 -0.000037625 -0.000018427 6 6 0.000034850 0.000034066 0.000064131 7 1 0.000004895 -0.000022284 -0.000015795 8 1 -0.000002725 0.000013991 0.000014352 9 1 0.000003287 0.000005341 0.000004453 10 6 0.000013938 -0.000083596 -0.000065988 11 6 -0.000134131 0.000023958 -0.000184680 12 1 0.000001895 -0.000005943 -0.000002646 13 1 -0.000001348 0.000004877 0.000011142 14 1 -0.000058526 -0.000153824 0.000127413 15 16 -0.000073826 -0.000020081 0.000052172 16 8 0.000217213 0.000118157 0.000249109 17 8 -0.000108982 0.000198366 -0.000022496 18 1 -0.000021146 -0.000099166 -0.000211183 19 1 0.000001966 0.000006307 -0.000018002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249109 RMS 0.000082166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263087 RMS 0.000093672 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00461 0.00720 0.01146 0.01229 Eigenvalues --- 0.01648 0.01786 0.02284 0.02688 0.02777 Eigenvalues --- 0.02986 0.03505 0.03818 0.04195 0.04460 Eigenvalues --- 0.05622 0.06794 0.07569 0.08731 0.09120 Eigenvalues --- 0.09557 0.10918 0.10976 0.11054 0.11142 Eigenvalues --- 0.14721 0.15142 0.15678 0.15770 0.16319 Eigenvalues --- 0.16546 0.18860 0.20641 0.24458 0.25105 Eigenvalues --- 0.25356 0.25432 0.26358 0.26470 0.27405 Eigenvalues --- 0.27940 0.28135 0.34584 0.37930 0.40417 Eigenvalues --- 0.48532 0.49474 0.52717 0.53124 0.53675 Eigenvalues --- 0.68811 RFO step: Lambda=-2.38532708D-04 EMin= 2.13306901D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07222814 RMS(Int)= 0.00964399 Iteration 2 RMS(Cart)= 0.00978084 RMS(Int)= 0.00153164 Iteration 3 RMS(Cart)= 0.00012659 RMS(Int)= 0.00152769 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00152769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00157 -0.00122 2.63514 R2 2.64505 0.00000 0.00000 0.00037 0.00092 2.64596 R3 2.05809 -0.00001 0.00000 -0.00030 -0.00030 2.05779 R4 2.65427 0.00003 0.00000 0.00266 0.00246 2.65673 R5 2.05681 0.00000 0.00000 0.00028 0.00028 2.05709 R6 2.66052 -0.00002 0.00000 -0.00259 -0.00317 2.65735 R7 2.80698 0.00007 0.00000 0.00117 0.00223 2.80921 R8 2.65178 0.00003 0.00000 0.00354 0.00320 2.65497 R9 2.83603 0.00001 0.00000 0.00277 0.00172 2.83776 R10 2.63701 0.00000 0.00000 -0.00175 -0.00155 2.63546 R11 2.05895 0.00000 0.00000 0.00031 0.00031 2.05926 R12 2.05675 0.00000 0.00000 -0.00004 -0.00004 2.05671 R13 2.09006 -0.00003 0.00000 0.00217 0.00217 2.09223 R14 3.46962 0.00010 0.00000 -0.00864 -0.00743 3.46219 R15 2.08621 -0.00001 0.00000 0.00106 0.00106 2.08727 R16 2.09883 -0.00020 0.00000 0.00070 0.00070 2.09953 R17 2.71072 -0.00023 0.00000 -0.00472 -0.00593 2.70479 R18 2.10006 -0.00023 0.00000 0.00090 0.00090 2.10096 R19 3.15957 -0.00006 0.00000 -0.00052 -0.00079 3.15878 R20 2.75659 -0.00010 0.00000 0.00162 0.00162 2.75821 A1 2.09614 0.00000 0.00000 -0.00192 -0.00168 2.09446 A2 2.09347 0.00000 0.00000 0.00127 0.00115 2.09462 A3 2.09356 0.00000 0.00000 0.00065 0.00053 2.09410 A4 2.09887 0.00001 0.00000 0.00343 0.00291 2.10178 A5 2.09204 -0.00001 0.00000 -0.00140 -0.00114 2.09090 A6 2.09225 0.00000 0.00000 -0.00202 -0.00175 2.09049 A7 2.08913 -0.00001 0.00000 -0.00125 -0.00121 2.08792 A8 2.10600 0.00008 0.00000 -0.01316 -0.01093 2.09507 A9 2.08769 -0.00007 0.00000 0.01480 0.01242 2.10011 A10 2.08665 0.00000 0.00000 -0.00261 -0.00161 2.08505 A11 2.12360 -0.00007 0.00000 0.02461 0.02021 2.14380 A12 2.07287 0.00007 0.00000 -0.02203 -0.01862 2.05424 A13 2.10206 0.00001 0.00000 0.00353 0.00269 2.10475 A14 2.09301 0.00000 0.00000 -0.00171 -0.00130 2.09171 A15 2.08811 -0.00001 0.00000 -0.00181 -0.00139 2.08672 A16 2.09347 -0.00001 0.00000 -0.00121 -0.00112 2.09235 A17 2.09488 0.00000 0.00000 0.00045 0.00041 2.09529 A18 2.09481 0.00000 0.00000 0.00076 0.00072 2.09553 A19 1.94420 -0.00007 0.00000 -0.00780 -0.00802 1.93618 A20 1.88783 0.00022 0.00000 0.01913 0.01839 1.90621 A21 1.96586 -0.00005 0.00000 -0.00415 -0.00360 1.96226 A22 1.89343 -0.00018 0.00000 -0.00609 -0.00621 1.88723 A23 1.85648 0.00003 0.00000 -0.00089 -0.00101 1.85547 A24 1.91493 0.00005 0.00000 -0.00082 -0.00027 1.91466 A25 1.95561 0.00004 0.00000 -0.01092 -0.00953 1.94608 A26 2.02352 0.00023 0.00000 0.01727 0.00959 2.03311 A27 1.93484 -0.00010 0.00000 -0.00235 -0.00035 1.93449 A28 1.81404 -0.00003 0.00000 0.01363 0.01652 1.83056 A29 1.90806 0.00001 0.00000 0.00064 0.00017 1.90823 A30 1.81837 -0.00017 0.00000 -0.01823 -0.01622 1.80216 A31 1.69963 -0.00009 0.00000 -0.01046 -0.01451 1.68512 A32 1.86917 0.00026 0.00000 0.00734 0.00762 1.87680 A33 1.97139 -0.00016 0.00000 -0.00586 -0.00532 1.96607 A34 2.15749 0.00002 0.00000 -0.00451 -0.01319 2.14430 D1 -0.00557 -0.00007 0.00000 -0.00140 -0.00150 -0.00707 D2 3.12879 0.00000 0.00000 0.00152 0.00141 3.13020 D3 -3.14070 -0.00005 0.00000 -0.00221 -0.00224 3.14024 D4 -0.00634 0.00002 0.00000 0.00071 0.00068 -0.00566 D5 -0.00107 0.00002 0.00000 0.00062 0.00063 -0.00044 D6 -3.13495 0.00002 0.00000 -0.00057 -0.00050 -3.13544 D7 3.13406 0.00000 0.00000 0.00143 0.00136 3.13543 D8 0.00019 0.00000 0.00000 0.00023 0.00024 0.00043 D9 0.00546 0.00004 0.00000 0.00044 0.00051 0.00597 D10 3.11759 0.00008 0.00000 0.01627 0.01606 3.13365 D11 -3.12890 -0.00002 0.00000 -0.00248 -0.00241 -3.13131 D12 -0.01677 0.00002 0.00000 0.01335 0.01314 -0.00363 D13 0.00125 0.00003 0.00000 0.00129 0.00133 0.00258 D14 -3.12779 0.00008 0.00000 0.00406 0.00365 -3.12414 D15 -3.11120 -0.00001 0.00000 -0.01390 -0.01387 -3.12506 D16 0.04295 0.00004 0.00000 -0.01114 -0.01155 0.03140 D17 1.87822 -0.00011 0.00000 -0.08581 -0.08572 1.79250 D18 -2.32559 -0.00024 0.00000 -0.08584 -0.08658 -2.41217 D19 -0.20616 -0.00006 0.00000 -0.07636 -0.07646 -0.28263 D20 -1.29281 -0.00007 0.00000 -0.07026 -0.07029 -1.36310 D21 0.78656 -0.00020 0.00000 -0.07029 -0.07115 0.71542 D22 2.90599 -0.00002 0.00000 -0.06081 -0.06103 2.84496 D23 -0.00789 -0.00008 0.00000 -0.00208 -0.00222 -0.01011 D24 3.12897 0.00000 0.00000 0.00027 0.00013 3.12910 D25 3.12151 -0.00013 0.00000 -0.00444 -0.00415 3.11737 D26 -0.02481 -0.00005 0.00000 -0.00209 -0.00180 -0.02661 D27 -2.61806 0.00001 0.00000 0.16269 0.16421 -2.45385 D28 -0.53979 0.00017 0.00000 0.18498 0.18584 -0.35395 D29 1.52820 0.00003 0.00000 0.17131 0.17094 1.69913 D30 0.53599 0.00006 0.00000 0.16531 0.16638 0.70237 D31 2.61426 0.00022 0.00000 0.18760 0.18801 2.80227 D32 -1.60094 0.00009 0.00000 0.17392 0.17311 -1.42783 D33 0.00783 0.00005 0.00000 0.00114 0.00124 0.00907 D34 -3.14148 0.00006 0.00000 0.00233 0.00237 -3.13911 D35 -3.12905 -0.00002 0.00000 -0.00121 -0.00110 -3.13015 D36 0.00483 -0.00002 0.00000 -0.00002 0.00002 0.00486 D37 -1.03467 0.00014 0.00000 0.00750 0.00890 -1.02577 D38 1.00429 0.00001 0.00000 -0.00096 -0.00060 1.00369 D39 1.07655 0.00007 0.00000 0.00577 0.00634 1.08289 D40 3.11551 -0.00006 0.00000 -0.00269 -0.00316 3.11235 D41 3.09791 0.00003 0.00000 0.00084 0.00154 3.09945 D42 -1.14632 -0.00010 0.00000 -0.00762 -0.00796 -1.15428 D43 0.05570 -0.00021 0.00000 -0.26576 -0.26515 -0.20946 D44 2.20983 -0.00004 0.00000 -0.25881 -0.25870 1.95113 D45 -2.07529 -0.00010 0.00000 -0.25984 -0.25853 -2.33382 D46 0.65294 0.00001 0.00000 0.16708 0.16575 0.81869 D47 -1.30417 -0.00019 0.00000 0.16594 0.16608 -1.13809 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.316128 0.001800 NO RMS Displacement 0.077664 0.001200 NO Predicted change in Energy=-1.765900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048872 0.322015 0.026583 2 6 0 -1.287675 -0.012452 0.572485 3 6 0 -2.350875 0.906871 0.541571 4 6 0 -2.162315 2.168173 -0.050867 5 6 0 -0.913060 2.490678 -0.606961 6 6 0 0.139819 1.577090 -0.564771 7 1 0 -3.815446 1.007662 2.108972 8 1 0 0.770413 -0.394734 0.055292 9 1 0 -1.433827 -0.993079 1.021916 10 6 0 -3.670882 0.537633 1.117016 11 6 0 -3.240514 3.212054 -0.104071 12 1 0 -0.763552 3.461886 -1.078003 13 1 0 1.104684 1.836796 -0.996186 14 1 0 -3.239310 3.749558 -1.076418 15 16 0 -5.000716 1.131506 0.005492 16 8 0 -4.585282 2.749735 0.058769 17 8 0 -4.774628 0.536154 -1.307832 18 1 0 -3.121451 3.946092 0.722408 19 1 0 -3.773459 -0.551188 1.271760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394457 0.000000 3 C 2.430326 1.405882 0.000000 4 C 2.807300 2.430779 1.406208 0.000000 5 C 2.418945 2.792327 2.427938 1.404951 0.000000 6 C 1.400184 2.420276 2.806553 2.431727 1.394624 7 H 4.358158 3.129066 2.147528 2.957115 4.242578 8 H 1.088936 2.156236 3.416588 3.896235 3.405622 9 H 2.153663 1.088567 2.163681 3.416880 3.880851 10 C 3.788732 2.505750 1.486571 2.509658 3.793687 11 C 4.307665 3.829980 2.553857 1.501677 2.488036 12 H 3.404360 3.881990 3.416243 2.164542 1.089715 13 H 2.161321 3.406440 3.894913 3.417122 2.156467 14 H 4.810774 4.547579 3.389406 2.170818 2.686374 15 S 5.017617 3.926422 2.712840 3.022313 4.351021 16 O 5.145276 4.332180 2.936293 2.494194 3.741058 17 O 4.915210 3.999425 3.071206 3.326805 4.384415 18 H 4.801963 4.365236 3.140598 2.163075 2.960142 19 H 4.023120 2.637867 2.163991 3.426375 4.578692 6 7 8 9 10 6 C 0.000000 7 H 4.808042 0.000000 8 H 2.161068 5.216744 0.000000 9 H 3.405834 3.294961 2.480131 0.000000 10 C 4.293055 1.107160 4.660651 2.712294 0.000000 11 C 3.783121 3.176075 5.396467 4.713291 2.971329 12 H 2.152195 5.049166 4.302433 4.970477 4.671395 13 H 1.088362 5.876832 2.489391 4.304064 5.381401 14 H 4.049680 4.242244 5.876546 5.491391 3.913293 15 S 5.191228 2.417608 5.969742 4.274304 1.832110 16 O 4.908204 2.798356 6.210568 4.986780 2.617137 17 O 5.078137 3.580070 5.785511 4.350544 2.664234 18 H 4.231416 3.322432 5.868085 5.228115 3.474936 19 H 4.818314 1.769944 4.706489 2.394069 1.104536 11 12 13 14 15 11 C 0.000000 12 H 2.673256 0.000000 13 H 4.644131 2.477483 0.000000 14 H 1.111022 2.492415 4.747144 0.000000 15 S 2.727453 4.955623 6.227095 3.335758 0.000000 16 O 1.431313 4.050312 5.858506 2.024830 1.671553 17 O 3.311041 4.970057 6.029520 3.568855 1.459583 18 H 1.111781 3.005931 5.026223 1.813365 3.459408 19 H 4.042145 5.539467 5.885773 4.929064 2.437427 16 17 18 19 16 O 0.000000 17 O 2.608331 0.000000 18 H 2.003619 4.299134 0.000000 19 H 3.609223 2.973037 4.577382 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 6 0 -2.858778 -0.894598 0.149189 2 6 0 -1.638837 -1.427304 -0.266117 3 6 0 -0.519736 -0.593923 -0.438147 4 6 0 -0.633170 0.784083 -0.181923 5 6 0 -1.864393 1.308384 0.245964 6 6 0 -2.972728 0.477127 0.405905 7 1 0 0.962356 -0.973727 -1.945140 8 1 0 -3.721624 -1.546061 0.279086 9 1 0 -1.551193 -2.495855 -0.454515 10 6 0 0.779301 -1.172410 -0.871445 11 6 0 0.508607 1.742534 -0.362897 12 1 0 -1.956179 2.373414 0.457544 13 1 0 -3.923010 0.892813 0.735605 14 1 0 0.532762 2.504413 0.445389 15 16 0 2.134078 -0.400234 0.090297 16 8 0 1.822722 1.175386 -0.372917 17 8 0 1.858812 -0.635175 1.504303 18 1 0 0.443847 2.253266 -1.348297 19 1 0 0.813932 -2.269557 -0.748688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094037 0.7761581 0.6508804 Standard basis: VSTO-6G (5D, 7F) 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 344.2625764158 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.017027 -0.003044 0.000911 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.774183544558E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 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 6 -0.000099205 0.000171095 -0.000047600 2 6 0.000060696 0.000004249 0.000005433 3 6 -0.000291239 -0.000404153 0.000197955 4 6 0.000634178 0.000348237 0.000210909 5 6 0.000095817 -0.000060367 0.000028656 6 6 -0.000080825 -0.000179166 0.000048415 7 1 0.000010348 -0.000044529 -0.000005492 8 1 -0.000008339 0.000017320 0.000002903 9 1 0.000005212 0.000020688 -0.000011799 10 6 0.000228424 -0.000443660 -0.000122008 11 6 0.000045942 0.000433460 -0.000427799 12 1 -0.000021743 -0.000022907 0.000024246 13 1 -0.000011189 -0.000016668 0.000015126 14 1 -0.000031988 -0.000113623 -0.000016506 15 16 -0.000281813 -0.000847857 0.000334562 16 8 -0.000340533 0.000976366 0.000044393 17 8 0.000014347 0.000072658 -0.000108826 18 1 0.000021212 0.000033602 -0.000091193 19 1 0.000050699 0.000055254 -0.000081376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976366 RMS 0.000252439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026533 RMS 0.000167793 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.09D-04 DEPred=-1.77D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 5.0454D-01 2.0809D+00 Trust test= 1.18D+00 RLast= 6.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00006 0.00427 0.00769 0.01180 0.01231 Eigenvalues --- 0.01719 0.01809 0.02284 0.02696 0.02776 Eigenvalues --- 0.03007 0.03470 0.03936 0.04207 0.04488 Eigenvalues --- 0.05541 0.06788 0.07557 0.08732 0.09117 Eigenvalues --- 0.09546 0.10919 0.10985 0.11054 0.11142 Eigenvalues --- 0.14701 0.15139 0.15692 0.15871 0.16347 Eigenvalues --- 0.16674 0.19684 0.20674 0.24798 0.25120 Eigenvalues --- 0.25428 0.25686 0.26356 0.26473 0.27517 Eigenvalues --- 0.27986 0.28136 0.34868 0.39748 0.40397 Eigenvalues --- 0.48556 0.51181 0.52946 0.53245 0.53701 Eigenvalues --- 0.68801 Eigenvalue 1 is 6.09D-05 Eigenvector: D43 D44 D45 D28 D31 1 0.38036 0.37412 0.37164 -0.27667 -0.26912 D29 D27 D32 D30 D47 1 -0.25483 -0.24828 -0.24728 -0.24073 -0.23690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.44564497D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.99201 -2.99201 Iteration 1 RMS(Cart)= 0.11491007 RMS(Int)= 0.29135242 Iteration 2 RMS(Cart)= 0.10223640 RMS(Int)= 0.22104959 Iteration 3 RMS(Cart)= 0.07695027 RMS(Int)= 0.15665796 Iteration 4 RMS(Cart)= 0.07043567 RMS(Int)= 0.10015181 Iteration 5 RMS(Cart)= 0.06109781 RMS(Int)= 0.06219164 Iteration 6 RMS(Cart)= 0.03534877 RMS(Int)= 0.05139196 Iteration 7 RMS(Cart)= 0.00515916 RMS(Int)= 0.05120062 Iteration 8 RMS(Cart)= 0.00147347 RMS(Int)= 0.05116401 Iteration 9 RMS(Cart)= 0.00076184 RMS(Int)= 0.05115100 Iteration 10 RMS(Cart)= 0.00039779 RMS(Int)= 0.05114558 Iteration 11 RMS(Cart)= 0.00020765 RMS(Int)= 0.05114314 Iteration 12 RMS(Cart)= 0.00010851 RMS(Int)= 0.05114197 Iteration 13 RMS(Cart)= 0.00005674 RMS(Int)= 0.05114139 Iteration 14 RMS(Cart)= 0.00002967 RMS(Int)= 0.05114110 Iteration 15 RMS(Cart)= 0.00001552 RMS(Int)= 0.05114094 Iteration 16 RMS(Cart)= 0.00000812 RMS(Int)= 0.05114087 Iteration 17 RMS(Cart)= 0.00000425 RMS(Int)= 0.05114082 Iteration 18 RMS(Cart)= 0.00000222 RMS(Int)= 0.05114080 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.05114079 Iteration 20 RMS(Cart)= 0.00000061 RMS(Int)= 0.05114079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00013 -0.00366 -0.00286 0.00579 2.64094 R2 2.64596 -0.00021 0.00275 0.00118 0.02267 2.66864 R3 2.05779 -0.00002 -0.00090 -0.00048 -0.00137 2.05642 R4 2.65673 -0.00007 0.00737 0.00535 0.00638 2.66311 R5 2.05709 -0.00002 0.00084 0.00060 0.00143 2.05853 R6 2.65735 0.00055 -0.00949 -0.00589 -0.02629 2.63105 R7 2.80921 -0.00019 0.00668 0.00478 0.05972 2.86893 R8 2.65497 -0.00003 0.00957 0.00610 0.00323 2.65821 R9 2.83776 0.00056 0.00516 0.00643 -0.02825 2.80951 R10 2.63546 -0.00004 -0.00463 -0.00326 -0.00156 2.63390 R11 2.05926 -0.00003 0.00094 0.00048 0.00142 2.06068 R12 2.05671 -0.00002 -0.00012 -0.00006 -0.00018 2.05653 R13 2.09223 -0.00003 0.00650 0.00464 0.01114 2.10337 R14 3.46219 0.00013 -0.02224 -0.01702 -0.00622 3.45597 R15 2.08727 -0.00007 0.00318 0.00265 0.00583 2.09310 R16 2.09953 -0.00004 0.00209 0.00353 0.00562 2.10514 R17 2.70479 0.00052 -0.01775 -0.01056 -0.07001 2.63478 R18 2.10096 -0.00004 0.00269 0.00232 0.00502 2.10598 R19 3.15878 0.00103 -0.00236 0.01736 -0.00130 3.15748 R20 2.75821 0.00007 0.00486 0.00541 0.01027 2.76848 A1 2.09446 0.00009 -0.00503 -0.00318 0.00083 2.09528 A2 2.09462 -0.00004 0.00345 0.00221 0.00113 2.09575 A3 2.09410 -0.00005 0.00159 0.00099 -0.00195 2.09215 A4 2.10178 0.00001 0.00870 0.00633 -0.00158 2.10021 A5 2.09090 -0.00001 -0.00340 -0.00276 0.00204 2.09295 A6 2.09049 0.00000 -0.00525 -0.00356 -0.00050 2.08999 A7 2.08792 -0.00005 -0.00361 -0.00342 -0.00947 2.07845 A8 2.09507 -0.00016 -0.03269 -0.02725 0.00741 2.10248 A9 2.10011 0.00022 0.03716 0.03098 0.00000 2.10011 A10 2.08505 -0.00013 -0.00481 -0.00276 0.02778 2.11283 A11 2.14380 0.00006 0.06046 0.04165 -0.04904 2.09476 A12 2.05424 0.00007 -0.05572 -0.03846 0.02129 2.07554 A13 2.10475 0.00002 0.00806 0.00550 -0.01487 2.08988 A14 2.09171 -0.00003 -0.00388 -0.00319 0.00714 2.09885 A15 2.08672 0.00001 -0.00416 -0.00231 0.00774 2.09445 A16 2.09235 0.00007 -0.00336 -0.00237 -0.00270 2.08965 A17 2.09529 -0.00005 0.00122 0.00073 0.00043 2.09571 A18 2.09553 -0.00002 0.00217 0.00164 0.00229 2.09782 A19 1.93618 -0.00004 -0.02399 -0.01630 -0.04553 1.89065 A20 1.90621 0.00001 0.05501 0.03871 0.05635 1.96256 A21 1.96226 -0.00001 -0.01077 -0.00986 0.00330 1.96556 A22 1.88723 -0.00006 -0.01857 -0.00988 -0.01990 1.86732 A23 1.85547 0.00002 -0.00302 -0.00192 -0.00952 1.84595 A24 1.91466 0.00007 -0.00082 -0.00224 0.01031 1.92496 A25 1.94608 -0.00001 -0.02852 -0.02478 -0.03681 1.90927 A26 2.03311 -0.00004 0.02868 0.00681 -0.20714 1.82597 A27 1.93449 0.00001 -0.00105 0.00734 0.09728 2.03177 A28 1.83056 0.00009 0.04943 0.04155 0.14766 1.97823 A29 1.90823 0.00001 0.00050 0.00159 -0.00922 1.89901 A30 1.80216 -0.00007 -0.04852 -0.03137 0.01774 1.81990 A31 1.68512 0.00031 -0.04342 -0.02834 -0.19643 1.48869 A32 1.87680 -0.00004 0.02280 0.01134 -0.00274 1.87406 A33 1.96607 -0.00024 -0.01592 -0.01855 -0.02290 1.94317 A34 2.14430 -0.00030 -0.03948 -0.05108 -0.34073 1.80357 D1 -0.00707 -0.00002 -0.00450 0.00750 0.00521 -0.00187 D2 3.13020 -0.00003 0.00423 0.00880 0.01930 -3.13368 D3 3.14024 0.00000 -0.00669 0.00445 -0.00340 3.13684 D4 -0.00566 -0.00001 0.00204 0.00575 0.01069 0.00503 D5 -0.00044 0.00001 0.00188 -0.00548 -0.00645 -0.00689 D6 -3.13544 0.00002 -0.00149 -0.00677 -0.01038 3.13736 D7 3.13543 0.00000 0.00408 -0.00243 0.00216 3.13759 D8 0.00043 0.00000 0.00072 -0.00372 -0.00178 -0.00135 D9 0.00597 0.00000 0.00153 -0.00014 0.00432 0.01028 D10 3.13365 -0.00005 0.04806 0.02602 0.08833 -3.06120 D11 -3.13131 0.00001 -0.00720 -0.00145 -0.00976 -3.14107 D12 -0.00363 -0.00004 0.03933 0.02471 0.07426 0.07063 D13 0.00258 0.00003 0.00399 -0.00914 -0.01270 -0.01012 D14 -3.12414 -0.00011 0.01093 -0.04368 -0.03934 3.11971 D15 -3.12506 0.00008 -0.04149 -0.03490 -0.09666 3.06146 D16 0.03140 -0.00005 -0.03455 -0.06944 -0.12330 -0.09190 D17 1.79250 -0.00003 -0.25648 -0.17981 -0.43521 1.35728 D18 -2.41217 -0.00012 -0.25904 -0.17751 -0.45378 -2.86595 D19 -0.28263 -0.00002 -0.22878 -0.15969 -0.39548 -0.67811 D20 -1.36310 -0.00008 -0.21031 -0.15375 -0.35022 -1.71333 D21 0.71542 -0.00017 -0.21287 -0.15145 -0.36879 0.34663 D22 2.84496 -0.00007 -0.18262 -0.13363 -0.31049 2.53447 D23 -0.01011 -0.00003 -0.00665 0.01120 0.01156 0.00145 D24 3.12910 -0.00004 0.00039 0.00967 0.01296 -3.14113 D25 3.11737 0.00010 -0.01241 0.04465 0.03732 -3.12850 D26 -0.02661 0.00009 -0.00538 0.04312 0.03872 0.01211 D27 -2.45385 0.00019 0.49131 0.42098 0.94002 -1.51383 D28 -0.35395 0.00028 0.55605 0.46192 0.96477 0.61082 D29 1.69913 0.00017 0.51145 0.43102 0.90937 2.60851 D30 0.70237 0.00006 0.49780 0.38674 0.91388 1.61625 D31 2.80227 0.00015 0.56253 0.42768 0.93863 -2.54229 D32 -1.42783 0.00004 0.51794 0.39678 0.88323 -0.54460 D33 0.00907 0.00001 0.00372 -0.00391 -0.00197 0.00710 D34 -3.13911 0.00001 0.00708 -0.00262 0.00197 -3.13714 D35 -3.13015 0.00002 -0.00329 -0.00238 -0.00336 -3.13351 D36 0.00486 0.00002 0.00007 -0.00109 0.00057 0.00543 D37 -1.02577 0.00016 0.02662 0.04128 0.11494 -0.91083 D38 1.00369 0.00002 -0.00181 0.01276 0.02108 1.02476 D39 1.08289 0.00009 0.01898 0.03840 0.07996 1.16285 D40 3.11235 -0.00005 -0.00944 0.00988 -0.01391 3.09844 D41 3.09945 0.00012 0.00461 0.02945 0.06310 -3.12064 D42 -1.15428 -0.00003 -0.02382 0.00093 -0.03077 -1.18505 D43 -0.20946 -0.00007 -0.79334 -0.60003 -1.28579 -1.49525 D44 1.95113 -0.00003 -0.77404 -0.59534 -1.36769 0.58344 D45 -2.33382 -0.00001 -0.77354 -0.59032 -1.30350 2.64586 D46 0.81869 -0.00010 0.49592 0.35168 0.72847 1.54715 D47 -1.13809 -0.00014 0.49691 0.35847 0.82069 -0.31740 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 1.762898 0.001800 NO RMS Displacement 0.407278 0.001200 NO Predicted change in Energy=-1.296457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023497 0.373537 0.143632 2 6 0 -1.249037 -0.030851 0.556187 3 6 0 -2.348196 0.842425 0.432698 4 6 0 -2.150081 2.106365 -0.116564 5 6 0 -0.873689 2.523673 -0.535345 6 6 0 0.213675 1.661899 -0.402455 7 1 0 -3.702115 0.588041 2.078477 8 1 0 0.870152 -0.302555 0.244988 9 1 0 -1.391908 -1.022433 0.983951 10 6 0 -3.710150 0.446892 0.974436 11 6 0 -3.300058 3.033969 -0.282293 12 1 0 -0.733299 3.516729 -0.963417 13 1 0 1.205154 1.978655 -0.720195 14 1 0 -3.798364 2.834655 -1.258484 15 16 0 -5.055922 1.492991 0.311744 16 8 0 -4.118325 2.780126 0.817699 17 8 0 -5.035673 1.359764 -1.147063 18 1 0 -3.073107 4.122684 -0.210477 19 1 0 -3.939504 -0.624117 0.809636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397523 0.000000 3 C 2.434818 1.409258 0.000000 4 C 2.791923 2.414987 1.392294 0.000000 5 C 2.426734 2.803198 2.436775 1.406663 0.000000 6 C 1.412182 2.433911 2.816416 2.422112 1.393798 7 H 4.203548 2.952624 2.146252 3.087446 4.310305 8 H 1.088209 2.159080 3.421107 3.880131 3.411372 9 H 2.158295 1.089326 2.167039 3.402254 3.892516 10 C 3.825668 2.541702 1.518172 2.525460 3.825960 11 C 4.278472 3.781911 2.494017 1.486729 2.492329 12 H 3.417302 3.893649 3.421832 2.171073 1.090466 13 H 2.172307 3.419111 3.904674 3.411493 2.157036 14 H 4.757063 4.243020 2.988656 2.133360 3.028756 15 S 5.204031 4.107824 2.787409 3.000598 4.389868 16 O 4.837430 4.025270 2.652597 2.280524 3.524793 17 O 5.313543 4.378754 3.160035 3.153725 4.364745 18 H 4.875495 4.600745 3.420420 2.219536 2.738579 19 H 4.140561 2.766733 2.196608 3.393436 4.595299 6 7 8 9 10 6 C 0.000000 7 H 4.758320 0.000000 8 H 2.170075 5.006043 0.000000 9 H 3.421353 3.021369 2.486203 0.000000 10 C 4.332260 1.113056 4.698184 2.744677 0.000000 11 C 3.774034 3.423076 5.366662 4.658198 2.905255 12 H 2.156810 5.161802 4.314884 4.982971 4.694765 13 H 1.088267 5.817875 2.499544 4.319187 5.420174 14 H 4.266685 4.023909 5.822160 5.069188 3.270340 15 S 5.320457 2.402722 6.192479 4.494910 1.828821 16 O 4.637395 2.562817 5.892014 4.681928 2.373848 17 O 5.310498 3.574639 6.291254 4.846969 2.662913 18 H 4.110383 4.257777 5.944701 5.543042 3.914242 19 H 4.893253 1.770773 4.853351 2.584431 1.107621 11 12 13 14 15 11 C 0.000000 12 H 2.699119 0.000000 13 H 4.647837 2.486449 0.000000 14 H 1.113995 3.153873 5.104673 0.000000 15 S 2.410508 4.940306 6.364106 2.418084 0.000000 16 O 1.394267 3.895300 5.598831 2.101401 1.670866 17 O 2.561865 4.816290 6.285950 1.928381 1.465018 18 H 1.114435 2.531561 4.812504 1.811998 3.334599 19 H 3.870761 5.529021 5.965091 4.032387 2.444675 16 17 18 19 16 O 0.000000 17 O 2.592151 0.000000 18 H 1.987986 3.516047 0.000000 19 H 3.408946 2.994335 4.931875 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 6 0 -2.972143 -0.782230 0.131545 2 6 0 -1.747485 -1.439200 -0.015674 3 6 0 -0.551771 -0.700755 -0.120444 4 6 0 -0.607426 0.689229 -0.062756 5 6 0 -1.834492 1.360820 0.085484 6 6 0 -3.016740 0.628470 0.178365 7 1 0 0.814577 -1.664842 -1.465816 8 1 0 -3.893392 -1.356435 0.207616 9 1 0 -1.716375 -2.527221 -0.058956 10 6 0 0.767066 -1.404842 -0.384596 11 6 0 0.644085 1.487746 -0.143103 12 1 0 -1.862967 2.450056 0.128729 13 1 0 -3.970580 1.140591 0.289030 14 1 0 1.079659 1.596358 0.876438 15 16 0 2.210690 -0.340589 -0.026963 16 8 0 1.460826 0.774709 -1.019740 17 8 0 2.124034 0.055714 1.380770 18 1 0 0.558918 2.497539 -0.606814 19 1 0 0.853677 -2.365434 0.160001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2884582 0.7559249 0.6459259 Standard basis: VSTO-6G (5D, 7F) 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 347.6381398262 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995083 0.097702 -0.015820 0.003775 Ang= 11.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.517796253062E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 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 6 -0.003433846 0.007126196 -0.002488884 2 6 0.000541075 0.000969959 -0.000080136 3 6 -0.010795024 -0.014977342 0.010679458 4 6 0.022964535 0.007333349 -0.011234343 5 6 0.002529708 -0.004268693 0.000269834 6 6 -0.001809854 -0.007773770 0.002985870 7 1 0.000340397 -0.000045190 -0.001694357 8 1 -0.000394164 0.000473623 -0.000207248 9 1 0.000176166 0.000797138 -0.000609907 10 6 0.009743622 -0.017470284 -0.002249567 11 6 0.030922157 0.032311151 -0.010390570 12 1 -0.000588208 -0.001106693 0.000728008 13 1 -0.000407687 -0.000734136 0.000452964 14 1 0.001165775 0.008500028 -0.009903148 15 16 -0.020442154 -0.041458747 0.022101717 16 8 -0.030197359 0.031937283 0.010787902 17 8 -0.007212589 -0.000627871 -0.006182506 18 1 0.003522054 -0.003033014 -0.001605170 19 1 0.003375395 0.002047012 -0.001359917 ------------------------------------------------------------------- Cartesian Forces: Max 0.041458747 RMS 0.012444819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049119301 RMS 0.010062709 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 DE= 2.56D-02 DEPred=-1.30D-04 R=-1.98D+02 Trust test=-1.98D+02 RLast= 3.58D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54010. Iteration 1 RMS(Cart)= 0.11315014 RMS(Int)= 0.11645888 Iteration 2 RMS(Cart)= 0.07589052 RMS(Int)= 0.05148782 Iteration 3 RMS(Cart)= 0.05572796 RMS(Int)= 0.01227878 Iteration 4 RMS(Cart)= 0.00405528 RMS(Int)= 0.01172138 Iteration 5 RMS(Cart)= 0.00004390 RMS(Int)= 0.01172133 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.01172133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00480 -0.00313 0.00000 -0.00592 2.63501 R2 2.66864 -0.00927 -0.01225 0.00000 -0.01658 2.65205 R3 2.05642 -0.00062 0.00074 0.00000 0.00074 2.05716 R4 2.66311 -0.00361 -0.00345 0.00000 -0.00194 2.66118 R5 2.05853 -0.00099 -0.00077 0.00000 -0.00077 2.05775 R6 2.63105 0.02674 0.01420 0.00000 0.01678 2.64783 R7 2.86893 -0.00155 -0.03225 0.00000 -0.04214 2.82679 R8 2.65821 -0.00131 -0.00175 0.00000 0.00102 2.65923 R9 2.80951 0.02327 0.01526 0.00000 0.02301 2.83252 R10 2.63390 -0.00108 0.00084 0.00000 -0.00068 2.63322 R11 2.06068 -0.00137 -0.00077 0.00000 -0.00077 2.05992 R12 2.05653 -0.00072 0.00010 0.00000 0.00010 2.05662 R13 2.10337 -0.00168 -0.00602 0.00000 -0.00602 2.09735 R14 3.45597 0.00891 0.00336 0.00000 -0.00243 3.45354 R15 2.09310 -0.00248 -0.00315 0.00000 -0.00315 2.08995 R16 2.10514 0.00664 -0.00303 0.00000 -0.00303 2.10211 R17 2.63478 0.04912 0.03781 0.00000 0.04776 2.68254 R18 2.10598 -0.00235 -0.00271 0.00000 -0.00271 2.10327 R19 3.15748 0.04377 0.00070 0.00000 0.00195 3.15943 R20 2.76848 0.00611 -0.00555 0.00000 -0.00555 2.76294 A1 2.09528 0.00362 -0.00045 0.00000 -0.00248 2.09280 A2 2.09575 -0.00163 -0.00061 0.00000 0.00041 2.09616 A3 2.09215 -0.00199 0.00105 0.00000 0.00207 2.09422 A4 2.10021 0.00222 0.00085 0.00000 0.00482 2.10502 A5 2.09295 -0.00122 -0.00110 0.00000 -0.00307 2.08987 A6 2.08999 -0.00100 0.00027 0.00000 -0.00170 2.08829 A7 2.07845 -0.00421 0.00512 0.00000 0.00534 2.08379 A8 2.10248 -0.01276 -0.00400 0.00000 -0.02036 2.08212 A9 2.10011 0.01667 0.00000 0.00000 0.01694 2.11705 A10 2.11283 -0.00546 -0.01501 0.00000 -0.02286 2.08997 A11 2.09476 -0.00035 0.02649 0.00000 0.06111 2.15587 A12 2.07554 0.00581 -0.01150 0.00000 -0.03820 2.03734 A13 2.08988 0.00120 0.00803 0.00000 0.01450 2.10438 A14 2.09885 -0.00106 -0.00386 0.00000 -0.00709 2.09176 A15 2.09445 -0.00014 -0.00418 0.00000 -0.00741 2.08704 A16 2.08965 0.00262 0.00146 0.00000 0.00071 2.09036 A17 2.09571 -0.00195 -0.00023 0.00000 0.00015 2.09586 A18 2.09782 -0.00067 -0.00123 0.00000 -0.00086 2.09696 A19 1.89065 -0.01020 0.02459 0.00000 0.02614 1.91679 A20 1.96256 0.00982 -0.03043 0.00000 -0.02296 1.93960 A21 1.96556 0.00170 -0.00178 0.00000 -0.00698 1.95858 A22 1.86732 -0.00050 0.01075 0.00000 0.01102 1.87834 A23 1.84595 0.00185 0.00514 0.00000 0.00594 1.85189 A24 1.92496 -0.00351 -0.00557 0.00000 -0.01001 1.91496 A25 1.90927 -0.00589 0.01988 0.00000 0.00827 1.91754 A26 1.82597 -0.00734 0.11188 0.00000 0.16971 1.99568 A27 2.03177 0.00685 -0.05254 0.00000 -0.06822 1.96355 A28 1.97823 0.00184 -0.07975 0.00000 -0.09347 1.88475 A29 1.89901 -0.00396 0.00498 0.00000 0.00957 1.90858 A30 1.81990 0.00941 -0.00958 0.00000 -0.03189 1.78801 A31 1.48869 0.00402 0.10609 0.00000 0.13669 1.62538 A32 1.87406 -0.00271 0.00148 0.00000 0.00709 1.88115 A33 1.94317 -0.00561 0.01237 0.00000 0.01100 1.95417 A34 1.80357 0.02723 0.18403 0.00000 0.24767 2.05123 D1 -0.00187 0.00103 -0.00281 0.00000 -0.00305 -0.00492 D2 -3.13368 0.00170 -0.01042 0.00000 -0.01196 3.13754 D3 3.13684 0.00003 0.00184 0.00000 0.00234 3.13918 D4 0.00503 0.00070 -0.00577 0.00000 -0.00657 -0.00154 D5 -0.00689 -0.00071 0.00348 0.00000 0.00436 -0.00253 D6 3.13736 -0.00071 0.00561 0.00000 0.00591 -3.13992 D7 3.13759 0.00029 -0.00117 0.00000 -0.00103 3.13656 D8 -0.00135 0.00028 0.00096 0.00000 0.00052 -0.00083 D9 0.01028 -0.00003 -0.00233 0.00000 -0.00359 0.00670 D10 -3.06120 0.00419 -0.04771 0.00000 -0.05138 -3.11258 D11 -3.14107 -0.00070 0.00527 0.00000 0.00531 -3.13576 D12 0.07063 0.00352 -0.04011 0.00000 -0.04248 0.02815 D13 -0.01012 -0.00136 0.00686 0.00000 0.00905 -0.00107 D14 3.11971 -0.00118 0.02125 0.00000 0.02489 -3.13859 D15 3.06146 -0.00678 0.05221 0.00000 0.05628 3.11775 D16 -0.09190 -0.00661 0.06659 0.00000 0.07212 -0.01978 D17 1.35728 -0.00055 0.23506 0.00000 0.23573 1.59301 D18 -2.86595 -0.00189 0.24509 0.00000 0.25214 -2.61380 D19 -0.67811 0.00264 0.21360 0.00000 0.21581 -0.46230 D20 -1.71333 0.00458 0.18916 0.00000 0.18750 -1.52582 D21 0.34663 0.00324 0.19918 0.00000 0.20392 0.55055 D22 2.53447 0.00777 0.16770 0.00000 0.16758 2.70205 D23 0.00145 0.00176 -0.00625 0.00000 -0.00782 -0.00636 D24 -3.14113 0.00063 -0.00700 0.00000 -0.00725 3.13481 D25 -3.12850 0.00163 -0.02016 0.00000 -0.02326 3.13143 D26 0.01211 0.00049 -0.02091 0.00000 -0.02269 -0.01058 D27 -1.51383 -0.00575 -0.50771 0.00000 -0.51336 -2.02719 D28 0.61082 -0.01089 -0.52108 0.00000 -0.51580 0.09503 D29 2.60851 -0.00069 -0.49115 0.00000 -0.48321 2.12529 D30 1.61625 -0.00566 -0.49359 0.00000 -0.49789 1.11836 D31 -2.54229 -0.01079 -0.50695 0.00000 -0.50032 -3.04261 D32 -0.54460 -0.00059 -0.47703 0.00000 -0.46774 -1.01234 D33 0.00710 -0.00071 0.00106 0.00000 0.00107 0.00818 D34 -3.13714 -0.00071 -0.00106 0.00000 -0.00047 -3.13762 D35 -3.13351 0.00042 0.00182 0.00000 0.00051 -3.13300 D36 0.00543 0.00042 -0.00031 0.00000 -0.00104 0.00439 D37 -0.91083 0.01519 -0.06208 0.00000 -0.07334 -0.98417 D38 1.02476 0.01044 -0.01138 0.00000 -0.01467 1.01010 D39 1.16285 0.00802 -0.04319 0.00000 -0.04773 1.11512 D40 3.09844 0.00328 0.00751 0.00000 0.01094 3.10939 D41 -3.12064 0.00816 -0.03408 0.00000 -0.03983 3.12271 D42 -1.18505 0.00342 0.01662 0.00000 0.01884 -1.16621 D43 -1.49525 0.02278 0.69446 0.00000 0.68451 -0.81074 D44 0.58344 0.01192 0.73869 0.00000 0.74596 1.32940 D45 2.64586 0.01399 0.70402 0.00000 0.69713 -2.94019 D46 1.54715 -0.01841 -0.39345 0.00000 -0.37194 1.17521 D47 -0.31740 -0.01686 -0.44326 0.00000 -0.43771 -0.75510 Item Value Threshold Converged? Maximum Force 0.049119 0.000450 NO RMS Force 0.010063 0.000300 NO Maximum Displacement 1.009353 0.001800 NO RMS Displacement 0.232915 0.001200 NO Predicted change in Energy=-2.784551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015931 0.345051 0.084691 2 6 0 -1.271358 -0.020412 0.569112 3 6 0 -2.355976 0.874921 0.497655 4 6 0 -2.166791 2.140105 -0.074013 5 6 0 -0.899245 2.500909 -0.567339 6 6 0 0.171998 1.613540 -0.485542 7 1 0 -3.753278 0.784573 2.120894 8 1 0 0.817322 -0.352777 0.146156 9 1 0 -1.415023 -1.006740 1.007583 10 6 0 -3.680557 0.466497 1.060067 11 6 0 -3.253761 3.165201 -0.193968 12 1 0 -0.751747 3.482358 -1.018153 13 1 0 1.150264 1.901166 -0.865939 14 1 0 -3.464648 3.368782 -1.267043 15 16 0 -5.054525 1.256565 0.150183 16 8 0 -4.474677 2.799341 0.431013 17 8 0 -4.936132 0.875440 -1.256378 18 1 0 -2.998101 4.119211 0.319136 19 1 0 -3.814786 -0.631282 1.059041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 2.434565 1.408234 0.000000 4 C 2.805994 2.425540 1.401173 0.000000 5 C 2.419320 2.790529 2.429015 1.407203 0.000000 6 C 1.403406 2.421853 2.811207 2.432398 1.393440 7 H 4.278675 3.035780 2.143716 3.028535 4.279943 8 H 1.088601 2.156836 3.420616 3.894594 3.405760 9 H 2.153259 1.088916 2.164732 3.411398 3.879433 10 C 3.794152 2.506464 1.495872 2.525587 3.810903 11 C 4.302840 3.828883 2.555336 1.498904 2.474759 12 H 3.405934 3.880568 3.416132 2.166885 1.090060 13 H 2.164533 3.408238 3.899524 3.418639 2.156234 14 H 4.781608 4.434932 3.250024 2.148814 2.797155 15 S 5.120798 4.014789 2.747464 3.028187 4.396541 16 O 5.101361 4.269816 2.862993 2.452750 3.724175 17 O 5.127197 4.191125 3.119909 3.265978 4.406061 18 H 4.815867 4.492283 3.312040 2.182315 2.794625 19 H 4.041520 2.661244 2.170697 3.417643 4.577784 6 7 8 9 10 6 C 0.000000 7 H 4.784191 0.000000 8 H 2.163767 5.107205 0.000000 9 H 3.407920 3.148921 2.480542 0.000000 10 C 4.306599 1.109872 4.662334 2.702929 0.000000 11 C 3.772067 3.357899 5.391249 4.714845 3.006287 12 H 2.151618 5.112812 4.304167 4.969460 4.689600 13 H 1.088318 5.849161 2.493079 4.306588 5.394869 14 H 4.113004 4.270779 5.846571 5.340418 3.726300 15 S 5.277131 2.408261 6.088398 4.370773 1.827535 16 O 4.882395 2.726793 6.166218 4.917333 2.543324 17 O 5.218425 3.579575 6.047962 4.589806 2.666386 18 H 4.120123 3.864768 5.880990 5.408832 3.789069 19 H 4.829017 1.770864 4.729414 2.429502 1.105955 11 12 13 14 15 11 C 0.000000 12 H 2.653289 0.000000 13 H 4.630849 2.478101 0.000000 14 H 1.112389 2.726660 4.859238 0.000000 15 S 2.646522 4.983278 6.320397 2.999616 0.000000 16 O 1.419539 4.052999 5.841983 2.056165 1.671899 17 O 3.033495 4.935772 6.184559 2.895191 1.462082 18 H 1.113001 2.690730 4.851088 1.815702 3.528762 19 H 4.037085 5.533441 5.896657 4.640449 2.434531 16 17 18 19 16 O 0.000000 17 O 2.600311 0.000000 18 H 1.983646 4.093929 0.000000 19 H 3.549513 2.981407 4.876639 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 6 0 -2.922244 -0.852535 0.136361 2 6 0 -1.693053 -1.438547 -0.163643 3 6 0 -0.536623 -0.647260 -0.303845 4 6 0 -0.627648 0.740236 -0.131055 5 6 0 -1.869507 1.325331 0.178253 6 6 0 -3.011701 0.537597 0.306883 7 1 0 0.882493 -1.313798 -1.765816 8 1 0 -3.811392 -1.471880 0.240674 9 1 0 -1.626054 -2.517836 -0.291642 10 6 0 0.759411 -1.302276 -0.662850 11 6 0 0.541335 1.669206 -0.262226 12 1 0 -1.941016 2.403861 0.319288 13 1 0 -3.969340 0.997800 0.542627 14 1 0 0.745738 2.159931 0.714922 15 16 0 2.176681 -0.389165 0.042457 16 8 0 1.739173 1.044492 -0.698124 17 8 0 1.995128 -0.333474 1.492154 18 1 0 0.380655 2.448897 -1.040066 19 1 0 0.797792 -2.358997 -0.338810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115831 0.7580170 0.6399547 Standard basis: VSTO-6G (5D, 7F) 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 344.6331701368 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999176 0.040006 -0.006743 0.001078 Ang= 4.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998376 -0.056022 0.009926 -0.002844 Ang= -6.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.768263965647E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 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 6 -0.001055747 0.001899847 -0.000675411 2 6 0.000236847 0.000077989 -0.000167041 3 6 -0.003450396 -0.004118921 0.003103446 4 6 0.006295683 0.002490184 0.001170590 5 6 0.000755805 -0.001148478 0.000003166 6 6 -0.000581993 -0.002124995 0.000599579 7 1 0.000111281 -0.000070171 -0.000549900 8 1 -0.000089858 0.000135874 -0.000020238 9 1 0.000047122 0.000211809 -0.000150221 10 6 0.003189724 -0.003474708 -0.001079039 11 6 0.002258655 0.004784838 -0.003493849 12 1 -0.000175658 -0.000283387 0.000203871 13 1 -0.000111100 -0.000200633 0.000131508 14 1 -0.000744276 0.001136668 -0.000317475 15 16 -0.001513966 -0.009289446 0.003855389 16 8 -0.005915780 0.009259581 -0.000451759 17 8 -0.000673187 0.001065449 -0.001390150 18 1 0.000522769 -0.001022386 -0.000227565 19 1 0.000894074 0.000670887 -0.000544901 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289446 RMS 0.002632831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009166402 RMS 0.001732906 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 2 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55810. Iteration 1 RMS(Cart)= 0.08114257 RMS(Int)= 0.02452382 Iteration 2 RMS(Cart)= 0.02827215 RMS(Int)= 0.00223006 Iteration 3 RMS(Cart)= 0.00081968 RMS(Int)= 0.00211100 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00211100 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00211100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 -0.00145 0.00007 0.00000 -0.00043 2.63459 R2 2.65205 -0.00244 -0.00340 0.00000 -0.00417 2.64789 R3 2.05716 -0.00016 0.00035 0.00000 0.00035 2.05751 R4 2.66118 -0.00097 -0.00248 0.00000 -0.00222 2.65896 R5 2.05775 -0.00026 -0.00037 0.00000 -0.00037 2.05738 R6 2.64783 0.00529 0.00531 0.00000 0.00593 2.65376 R7 2.82679 -0.00323 -0.00981 0.00000 -0.01153 2.81526 R8 2.65923 -0.00021 -0.00238 0.00000 -0.00188 2.65735 R9 2.83252 0.00670 0.00292 0.00000 0.00444 2.83696 R10 2.63322 -0.00024 0.00125 0.00000 0.00098 2.63421 R11 2.05992 -0.00036 -0.00036 0.00000 -0.00036 2.05955 R12 2.05662 -0.00020 0.00005 0.00000 0.00005 2.05667 R13 2.09735 -0.00055 -0.00286 0.00000 -0.00286 2.09449 R14 3.45354 0.00146 0.00482 0.00000 0.00341 3.45695 R15 2.08995 -0.00077 -0.00150 0.00000 -0.00150 2.08846 R16 2.10211 0.00066 -0.00144 0.00000 -0.00144 2.10067 R17 2.68254 0.00706 0.01242 0.00000 0.01418 2.69672 R18 2.10327 -0.00086 -0.00129 0.00000 -0.00129 2.10198 R19 3.15943 0.00917 -0.00036 0.00000 -0.00002 3.15941 R20 2.76294 0.00101 -0.00264 0.00000 -0.00264 2.76030 A1 2.09280 0.00080 0.00092 0.00000 0.00057 2.09337 A2 2.09616 -0.00035 -0.00086 0.00000 -0.00068 2.09548 A3 2.09422 -0.00045 -0.00007 0.00000 0.00011 2.09433 A4 2.10502 0.00024 -0.00181 0.00000 -0.00111 2.10391 A5 2.08987 -0.00014 0.00058 0.00000 0.00023 2.09010 A6 2.08829 -0.00009 0.00123 0.00000 0.00088 2.08917 A7 2.08379 -0.00035 0.00231 0.00000 0.00236 2.08615 A8 2.08212 -0.00224 0.00723 0.00000 0.00428 2.08641 A9 2.11705 0.00260 -0.00946 0.00000 -0.00642 2.11063 A10 2.08997 -0.00165 -0.00275 0.00000 -0.00419 2.08578 A11 2.15587 0.00008 -0.00673 0.00000 -0.00049 2.15538 A12 2.03734 0.00158 0.00944 0.00000 0.00464 2.04198 A13 2.10438 0.00030 0.00021 0.00000 0.00138 2.10576 A14 2.09176 -0.00029 -0.00003 0.00000 -0.00061 2.09115 A15 2.08704 -0.00001 -0.00018 0.00000 -0.00077 2.08628 A16 2.09036 0.00067 0.00111 0.00000 0.00099 2.09135 A17 2.09586 -0.00051 -0.00032 0.00000 -0.00026 2.09560 A18 2.09696 -0.00016 -0.00080 0.00000 -0.00074 2.09622 A19 1.91679 -0.00038 0.01082 0.00000 0.01101 1.92780 A20 1.93960 0.00034 -0.01863 0.00000 -0.01750 1.92210 A21 1.95858 -0.00052 0.00205 0.00000 0.00133 1.95991 A22 1.87834 -0.00034 0.00496 0.00000 0.00514 1.88348 A23 1.85189 0.00030 0.00200 0.00000 0.00215 1.85403 A24 1.91496 0.00060 -0.00017 0.00000 -0.00101 1.91395 A25 1.91754 0.00092 0.01592 0.00000 0.01374 1.93129 A26 1.99568 -0.00182 0.02089 0.00000 0.03171 2.02738 A27 1.96355 0.00019 -0.01622 0.00000 -0.01905 1.94450 A28 1.88475 0.00068 -0.03024 0.00000 -0.03381 1.85095 A29 1.90858 -0.00034 -0.00020 0.00000 0.00046 1.90903 A30 1.78801 0.00037 0.00789 0.00000 0.00463 1.79264 A31 1.62538 0.00237 0.03334 0.00000 0.03917 1.66454 A32 1.88115 0.00050 -0.00243 0.00000 -0.00216 1.87899 A33 1.95417 -0.00201 0.00664 0.00000 0.00592 1.96008 A34 2.05123 -0.00143 0.05194 0.00000 0.06346 2.11469 D1 -0.00492 -0.00007 -0.00120 0.00000 -0.00114 -0.00606 D2 3.13754 -0.00024 -0.00409 0.00000 -0.00412 3.13342 D3 3.13918 0.00005 0.00059 0.00000 0.00066 3.13984 D4 -0.00154 -0.00012 -0.00230 0.00000 -0.00233 -0.00387 D5 -0.00253 0.00007 0.00116 0.00000 0.00122 -0.00130 D6 -3.13992 0.00011 0.00250 0.00000 0.00246 -3.13746 D7 3.13656 -0.00005 -0.00063 0.00000 -0.00057 3.13599 D8 -0.00083 -0.00001 0.00070 0.00000 0.00067 -0.00016 D9 0.00670 -0.00008 -0.00041 0.00000 -0.00057 0.00613 D10 -3.11258 -0.00056 -0.02063 0.00000 -0.02070 -3.13327 D11 -3.13576 0.00010 0.00248 0.00000 0.00241 -3.13335 D12 0.02815 -0.00038 -0.01773 0.00000 -0.01772 0.01043 D13 -0.00107 0.00020 0.00204 0.00000 0.00217 0.00110 D14 -3.13859 -0.00081 0.00806 0.00000 0.00876 -3.12982 D15 3.11775 0.00063 0.02253 0.00000 0.02273 3.14047 D16 -0.01978 -0.00038 0.02856 0.00000 0.02932 0.00955 D17 1.59301 0.00006 0.11133 0.00000 0.11135 1.70436 D18 -2.61380 -0.00039 0.11253 0.00000 0.11370 -2.50010 D19 -0.46230 0.00026 0.10028 0.00000 0.10056 -0.36174 D20 -1.52582 -0.00039 0.09081 0.00000 0.09082 -1.43501 D21 0.55055 -0.00085 0.09201 0.00000 0.09317 0.64372 D22 2.70205 -0.00019 0.07976 0.00000 0.08003 2.78208 D23 -0.00636 -0.00019 -0.00209 0.00000 -0.00211 -0.00847 D24 3.13481 -0.00030 -0.00319 0.00000 -0.00311 3.13171 D25 3.13143 0.00075 -0.00785 0.00000 -0.00829 3.12314 D26 -0.01058 0.00065 -0.00894 0.00000 -0.00929 -0.01987 D27 -2.02719 0.00117 -0.23812 0.00000 -0.23982 -2.26701 D28 0.09503 0.00146 -0.25057 0.00000 -0.25096 -0.15593 D29 2.12529 0.00083 -0.23784 0.00000 -0.23702 1.88828 D30 1.11836 0.00019 -0.23217 0.00000 -0.23336 0.88500 D31 -3.04261 0.00049 -0.24462 0.00000 -0.24450 2.99608 D32 -1.01234 -0.00015 -0.23189 0.00000 -0.23056 -1.24290 D33 0.00818 0.00006 0.00050 0.00000 0.00042 0.00859 D34 -3.13762 0.00002 -0.00083 0.00000 -0.00082 -3.13844 D35 -3.13300 0.00016 0.00159 0.00000 0.00141 -3.13159 D36 0.00439 0.00012 0.00026 0.00000 0.00018 0.00457 D37 -0.98417 0.00115 -0.02322 0.00000 -0.02497 -1.00913 D38 1.01010 -0.00001 -0.00358 0.00000 -0.00396 1.00614 D39 1.11512 0.00066 -0.01799 0.00000 -0.01868 1.09644 D40 3.10939 -0.00050 0.00165 0.00000 0.00233 3.11171 D41 3.12271 0.00114 -0.01298 0.00000 -0.01386 3.10885 D42 -1.16621 -0.00002 0.00666 0.00000 0.00715 -1.15906 D43 -0.81074 0.00163 0.33558 0.00000 0.33414 -0.47661 D44 1.32940 0.00208 0.34699 0.00000 0.34747 1.67687 D45 -2.94019 0.00214 0.33842 0.00000 0.33686 -2.60334 D46 1.17521 -0.00167 -0.19898 0.00000 -0.19611 0.97911 D47 -0.75510 -0.00287 -0.21374 0.00000 -0.21332 -0.96842 Item Value Threshold Converged? Maximum Force 0.009166 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.441840 0.001800 NO RMS Displacement 0.103944 0.001200 NO Predicted change in Energy=-6.865448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034416 0.332234 0.054951 2 6 0 -1.281213 -0.015901 0.572629 3 6 0 -2.354890 0.892171 0.523235 4 6 0 -2.166409 2.155721 -0.059865 5 6 0 -0.907535 2.494378 -0.587091 6 6 0 0.154028 1.592944 -0.526825 7 1 0 -3.788804 0.904090 2.118761 8 1 0 0.791413 -0.375964 0.098796 9 1 0 -1.426297 -0.999112 1.017106 10 6 0 -3.674726 0.500808 1.092696 11 6 0 -3.244226 3.197115 -0.146859 12 1 0 -0.758218 3.470134 -1.049061 13 1 0 1.125413 1.865437 -0.935051 14 1 0 -3.327202 3.589899 -1.183463 15 16 0 -5.029035 1.179831 0.067387 16 8 0 -4.556986 2.776236 0.221878 17 8 0 -4.849672 0.677817 -1.292546 18 1 0 -3.051865 4.040042 0.552947 19 1 0 -3.786309 -0.595430 1.177527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.432574 1.407059 0.000000 4 C 2.807790 2.428901 1.404311 0.000000 5 C 2.418558 2.790356 2.427907 1.406208 0.000000 6 C 1.401202 2.420144 2.808626 2.432940 1.393961 7 H 4.322240 3.086247 2.145216 2.990845 4.260559 8 H 1.088788 2.156372 3.418703 3.896577 3.405250 9 H 2.153034 1.088721 2.164057 3.414762 3.879051 10 C 3.789088 2.503271 1.489771 2.518363 3.801757 11 C 4.307105 3.833348 2.559827 1.501253 2.479470 12 H 3.404284 3.880185 3.415753 2.165454 1.089867 13 H 2.162410 3.406519 3.896967 3.418524 2.156274 14 H 4.794632 4.502413 3.337057 2.160273 2.722245 15 S 5.066043 3.966260 2.727929 3.027074 4.375288 16 O 5.143408 4.318535 2.913717 2.485815 3.748649 17 O 5.012172 4.085832 3.093048 3.302060 4.397500 18 H 4.806333 4.425637 3.224244 2.170308 2.878701 19 H 4.024604 2.641451 2.165644 3.424040 4.576913 6 7 8 9 10 6 C 0.000000 7 H 4.797871 0.000000 8 H 2.162004 5.166931 0.000000 9 H 3.405863 3.227578 2.479888 0.000000 10 C 4.298252 1.108358 4.658644 2.703869 0.000000 11 C 3.777018 3.269184 5.395704 4.718898 2.998650 12 H 2.151456 5.079776 4.302488 4.968856 4.680816 13 H 1.088343 5.865107 2.490838 4.304391 5.386585 14 H 4.066689 4.281510 5.859629 5.432768 3.852812 15 S 5.233344 2.412952 6.024873 4.316188 1.829340 16 O 4.914711 2.773662 6.209419 4.968587 2.591193 17 O 5.144006 3.579616 5.904923 4.457138 2.664809 18 H 4.175157 3.581766 5.871809 5.315165 3.633932 19 H 4.818719 1.770448 4.708223 2.399656 1.105163 11 12 13 14 15 11 C 0.000000 12 H 2.658710 0.000000 13 H 4.635553 2.477119 0.000000 14 H 1.111626 2.575284 4.781345 0.000000 15 S 2.702014 4.973110 6.273130 3.204573 0.000000 16 O 1.427041 4.065392 5.870067 2.037007 1.671888 17 O 3.199519 4.959467 6.102449 3.287862 1.460687 18 H 1.112320 2.855178 4.938896 1.814817 3.510808 19 H 4.053549 5.536772 5.885904 4.827218 2.434817 16 17 18 19 16 O 0.000000 17 O 2.604325 0.000000 18 H 1.993038 4.235860 0.000000 19 H 3.588223 2.975426 4.734671 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 6 0 -2.888797 -0.877115 0.143486 2 6 0 -1.663720 -1.433078 -0.222273 3 6 0 -0.527536 -0.618363 -0.380832 4 6 0 -0.631432 0.764680 -0.160638 5 6 0 -1.869375 1.314887 0.216445 6 6 0 -2.992845 0.502842 0.363160 7 1 0 0.925069 -1.128616 -1.874664 8 1 0 -3.763334 -1.514695 0.262391 9 1 0 -1.584575 -2.506694 -0.384750 10 6 0 0.767939 -1.234580 -0.782629 11 6 0 0.518076 1.717336 -0.318234 12 1 0 -1.953521 2.386292 0.397618 13 1 0 -3.947284 0.938516 0.652512 14 1 0 0.615290 2.366370 0.578993 15 16 0 2.153990 -0.397995 0.069116 16 8 0 1.801607 1.126844 -0.519016 17 8 0 1.920010 -0.505329 1.506941 18 1 0 0.397177 2.353512 -1.222623 19 1 0 0.800537 -2.318536 -0.569647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0509566 0.7667069 0.6444535 Standard basis: VSTO-6G (5D, 7F) 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 344.2476723489 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017024 -0.002911 0.000436 Ang= 1.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.022846 0.003906 -0.000651 Ang= -2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.775569741793E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000390617 0.000671911 -0.000237108 2 6 0.000112837 0.000012544 -0.000082083 3 6 -0.001263661 -0.001527343 0.001128925 4 6 0.002278062 0.000836667 0.001171641 5 6 0.000290444 -0.000357276 -0.000001600 6 6 -0.000252042 -0.000757365 0.000189008 7 1 0.000039520 -0.000064962 -0.000192266 8 1 -0.000031484 0.000051612 -0.000003649 9 1 0.000018073 0.000072442 -0.000054126 10 6 0.001167039 -0.001151161 -0.000452150 11 6 0.000298751 0.001540294 -0.001818956 12 1 -0.000072703 -0.000092488 0.000080844 13 1 -0.000040986 -0.000070505 0.000047935 14 1 -0.000249580 0.000405214 -0.000120452 15 16 -0.000302940 -0.003185282 0.001305069 16 8 -0.001743710 0.003505229 -0.000013092 17 8 -0.000267208 0.000247965 -0.000581193 18 1 0.000086487 -0.000380029 -0.000128488 19 1 0.000323718 0.000242531 -0.000238260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505229 RMS 0.000947260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472723 RMS 0.000622028 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00432 0.00730 0.01180 0.01229 Eigenvalues --- 0.01634 0.01821 0.02255 0.02651 0.02777 Eigenvalues --- 0.02840 0.03034 0.03587 0.03954 0.04409 Eigenvalues --- 0.04989 0.06782 0.07567 0.08709 0.09028 Eigenvalues --- 0.09328 0.09552 0.10928 0.11054 0.11143 Eigenvalues --- 0.14560 0.15126 0.15641 0.15736 0.16184 Eigenvalues --- 0.16343 0.19603 0.20773 0.23976 0.24862 Eigenvalues --- 0.25429 0.26349 0.26395 0.26518 0.27686 Eigenvalues --- 0.28059 0.28141 0.34734 0.40350 0.40918 Eigenvalues --- 0.48346 0.51829 0.53056 0.53637 0.56887 Eigenvalues --- 0.68609 RFO step: Lambda=-2.27591163D-04 EMin= 2.26251970D-04 Quartic linear search produced a step of -0.01535. Iteration 1 RMS(Cart)= 0.05084185 RMS(Int)= 0.00177780 Iteration 2 RMS(Cart)= 0.00211520 RMS(Int)= 0.00045621 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00045621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 -0.00054 0.00001 -0.00069 -0.00056 2.63403 R2 2.64789 -0.00087 -0.00003 -0.00021 -0.00005 2.64784 R3 2.05751 -0.00006 0.00000 -0.00012 -0.00011 2.05740 R4 2.65896 -0.00033 -0.00003 0.00126 0.00115 2.66011 R5 2.05738 -0.00009 0.00000 0.00012 0.00011 2.05750 R6 2.65376 0.00176 0.00006 -0.00251 -0.00275 2.65102 R7 2.81526 -0.00139 -0.00009 -0.00109 -0.00090 2.81436 R8 2.65735 -0.00007 -0.00004 0.00107 0.00091 2.65826 R9 2.83696 0.00247 0.00001 0.00278 0.00240 2.83936 R10 2.63421 -0.00011 0.00002 -0.00056 -0.00047 2.63373 R11 2.05955 -0.00013 0.00000 0.00006 0.00005 2.05961 R12 2.05667 -0.00007 0.00000 -0.00005 -0.00005 2.05662 R13 2.09449 -0.00021 -0.00003 0.00127 0.00124 2.09573 R14 3.45695 0.00044 0.00008 -0.00554 -0.00511 3.45184 R15 2.08846 -0.00029 -0.00002 0.00120 0.00118 2.08964 R16 2.10067 0.00027 -0.00002 0.00013 0.00011 2.10078 R17 2.69672 0.00211 0.00012 -0.00237 -0.00254 2.69417 R18 2.10198 -0.00035 -0.00002 -0.00062 -0.00064 2.10134 R19 3.15941 0.00347 -0.00001 0.01200 0.01202 3.17143 R20 2.76030 0.00042 -0.00003 0.00122 0.00119 2.76149 A1 2.09337 0.00027 0.00002 -0.00080 -0.00071 2.09266 A2 2.09548 -0.00012 -0.00001 0.00045 0.00040 2.09588 A3 2.09433 -0.00015 0.00000 0.00035 0.00031 2.09464 A4 2.10391 0.00005 -0.00003 0.00157 0.00134 2.10525 A5 2.09010 -0.00004 0.00001 -0.00089 -0.00078 2.08933 A6 2.08917 -0.00002 0.00002 -0.00068 -0.00056 2.08861 A7 2.08615 -0.00007 0.00003 -0.00091 -0.00084 2.08531 A8 2.08641 -0.00070 0.00013 -0.00669 -0.00574 2.08067 A9 2.11063 0.00077 -0.00016 0.00758 0.00652 2.11715 A10 2.08578 -0.00061 -0.00001 -0.00042 -0.00009 2.08570 A11 2.15538 0.00025 -0.00018 0.00709 0.00533 2.16071 A12 2.04198 0.00037 0.00019 -0.00659 -0.00519 2.03678 A13 2.10576 0.00011 -0.00002 0.00132 0.00101 2.10677 A14 2.09115 -0.00012 0.00001 -0.00096 -0.00081 2.09034 A15 2.08628 0.00001 0.00001 -0.00036 -0.00020 2.08607 A16 2.09135 0.00025 0.00002 -0.00078 -0.00074 2.09062 A17 2.09560 -0.00019 0.00000 0.00033 0.00031 2.09591 A18 2.09622 -0.00006 -0.00001 0.00045 0.00043 2.09665 A19 1.92780 -0.00008 0.00013 -0.00563 -0.00535 1.92244 A20 1.92210 0.00010 -0.00024 0.01930 0.01847 1.94057 A21 1.95991 -0.00023 0.00004 -0.00613 -0.00596 1.95395 A22 1.88348 -0.00018 0.00006 -0.00654 -0.00646 1.87701 A23 1.85403 0.00011 0.00002 -0.00046 -0.00053 1.85350 A24 1.91395 0.00027 0.00001 -0.00146 -0.00112 1.91284 A25 1.93129 0.00052 0.00023 0.00374 0.00435 1.93564 A26 2.02738 -0.00050 0.00009 -0.00263 -0.00493 2.02246 A27 1.94450 -0.00014 -0.00015 -0.00555 -0.00508 1.93942 A28 1.85095 0.00032 -0.00031 0.01396 0.01450 1.86545 A29 1.90903 -0.00011 -0.00001 -0.00079 -0.00092 1.90811 A30 1.79264 -0.00012 0.00015 -0.00874 -0.00804 1.78460 A31 1.66454 0.00102 0.00032 -0.00051 -0.00139 1.66315 A32 1.87899 0.00027 -0.00003 0.01010 0.00999 1.88898 A33 1.96008 -0.00068 0.00009 -0.01340 -0.01301 1.94707 A34 2.11469 -0.00104 0.00045 -0.02079 -0.02219 2.09250 D1 -0.00606 -0.00004 -0.00002 -0.00148 -0.00153 -0.00758 D2 3.13342 -0.00011 -0.00005 -0.00010 -0.00018 3.13324 D3 3.13984 0.00002 0.00001 -0.00146 -0.00146 3.13837 D4 -0.00387 -0.00005 -0.00003 -0.00008 -0.00012 -0.00399 D5 -0.00130 0.00003 0.00001 0.00044 0.00045 -0.00085 D6 -3.13746 0.00005 0.00003 0.00003 0.00008 -3.13738 D7 3.13599 -0.00002 -0.00001 0.00042 0.00039 3.13638 D8 -0.00016 0.00000 0.00001 0.00001 0.00002 -0.00014 D9 0.00613 -0.00002 0.00000 0.00050 0.00053 0.00666 D10 -3.13327 -0.00025 -0.00025 0.01013 0.00979 -3.12348 D11 -3.13335 0.00005 0.00003 -0.00088 -0.00081 -3.13416 D12 0.01043 -0.00018 -0.00022 0.00875 0.00845 0.01888 D13 0.00110 0.00008 0.00002 0.00150 0.00151 0.00262 D14 -3.12982 -0.00039 0.00009 -0.00789 -0.00797 -3.13780 D15 3.14047 0.00031 0.00027 -0.00829 -0.00796 3.13251 D16 0.00955 -0.00016 0.00034 -0.01768 -0.01745 -0.00790 D17 1.70436 0.00000 0.00135 -0.06546 -0.06407 1.64029 D18 -2.50010 -0.00020 0.00135 -0.06492 -0.06382 -2.56391 D19 -0.36174 0.00006 0.00121 -0.05717 -0.05608 -0.41782 D20 -1.43501 -0.00023 0.00110 -0.05568 -0.05463 -1.48963 D21 0.64372 -0.00043 0.00110 -0.05514 -0.05437 0.58935 D22 2.78208 -0.00017 0.00097 -0.04739 -0.04664 2.73544 D23 -0.00847 -0.00008 -0.00003 -0.00256 -0.00261 -0.01108 D24 3.13171 -0.00013 -0.00004 -0.00109 -0.00116 3.13055 D25 3.12314 0.00036 -0.00009 0.00631 0.00628 3.12942 D26 -0.01987 0.00030 -0.00010 0.00778 0.00773 -0.01214 D27 -2.26701 0.00045 -0.00287 0.10138 0.09897 -2.16805 D28 -0.15593 0.00093 -0.00304 0.12106 0.11822 -0.03771 D29 1.88828 0.00032 -0.00290 0.10360 0.10062 1.98890 D30 0.88500 0.00000 -0.00280 0.09218 0.08970 0.97470 D31 2.99608 0.00048 -0.00297 0.11186 0.10895 3.10503 D32 -1.24290 -0.00013 -0.00284 0.09440 0.09135 -1.15155 D33 0.00859 0.00003 0.00001 0.00159 0.00162 0.01021 D34 -3.13844 0.00001 -0.00001 0.00199 0.00199 -3.13645 D35 -3.13159 0.00008 0.00002 0.00013 0.00017 -3.13141 D36 0.00457 0.00006 0.00000 0.00053 0.00054 0.00511 D37 -1.00913 0.00028 -0.00026 0.03660 0.03654 -0.97259 D38 1.00614 0.00002 -0.00004 0.02450 0.02446 1.03059 D39 1.09644 0.00013 -0.00021 0.03713 0.03693 1.13337 D40 3.11171 -0.00013 0.00001 0.02504 0.02484 3.13655 D41 3.10885 0.00031 -0.00014 0.03224 0.03220 3.14105 D42 -1.15906 0.00005 0.00007 0.02014 0.02011 -1.13895 D43 -0.47661 -0.00005 0.00410 -0.13542 -0.13085 -0.60746 D44 1.67687 0.00054 0.00421 -0.12145 -0.11715 1.55971 D45 -2.60334 0.00049 0.00414 -0.12069 -0.11610 -2.71944 D46 0.97911 -0.00032 -0.00246 0.05805 0.05485 1.03396 D47 -0.96842 -0.00093 -0.00260 0.05059 0.04783 -0.92059 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.196459 0.001800 NO RMS Displacement 0.050725 0.001200 NO Predicted change in Energy=-1.293527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022691 0.339813 0.074204 2 6 0 -1.274607 -0.016623 0.572727 3 6 0 -2.354264 0.884488 0.510508 4 6 0 -2.165641 2.149066 -0.066791 5 6 0 -0.901602 2.495909 -0.577366 6 6 0 0.165498 1.602455 -0.503388 7 1 0 -3.764309 0.831579 2.121315 8 1 0 0.807059 -0.362881 0.129545 9 1 0 -1.419344 -1.001469 1.013834 10 6 0 -3.672244 0.479732 1.073631 11 6 0 -3.246993 3.186157 -0.179459 12 1 0 -0.752906 3.473310 -1.036114 13 1 0 1.140698 1.882434 -0.897130 14 1 0 -3.380261 3.507144 -1.235417 15 16 0 -5.049323 1.212900 0.123516 16 8 0 -4.532381 2.799639 0.301149 17 8 0 -4.938321 0.763978 -1.262700 18 1 0 -3.017399 4.074329 0.448986 19 1 0 -3.787921 -0.619510 1.106105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393867 0.000000 3 C 2.433776 1.407669 0.000000 4 C 2.808115 2.427578 1.402858 0.000000 5 C 2.417804 2.788308 2.427009 1.406691 0.000000 6 C 1.401175 2.419368 2.809388 2.433847 1.393712 7 H 4.293274 3.052243 2.141430 3.013191 4.271763 8 H 1.088728 2.156302 3.419799 3.896842 3.404692 9 H 2.152344 1.088782 2.164312 3.413295 3.877064 10 C 3.786511 2.499187 1.489297 2.521327 3.803579 11 C 4.308380 3.835868 2.563337 1.502522 2.477020 12 H 3.403648 3.878166 3.414438 2.165416 1.089896 13 H 2.162555 3.405965 3.897705 3.419420 2.156291 14 H 4.797954 4.485543 3.313495 2.164570 2.756697 15 S 5.102131 3.995247 2.742438 3.037803 4.397834 16 O 5.141941 4.314879 2.907891 2.481952 3.747879 17 O 5.111815 4.171443 3.136263 3.322111 4.445714 18 H 4.801598 4.448429 3.258621 2.167522 2.832208 19 H 4.020209 2.639074 2.161509 3.416503 4.568451 6 7 8 9 10 6 C 0.000000 7 H 4.788183 0.000000 8 H 2.162118 5.127503 0.000000 9 H 3.405012 3.175758 2.479240 0.000000 10 C 4.298344 1.109015 4.654616 2.696866 0.000000 11 C 3.775994 3.332449 5.396897 4.722336 3.012608 12 H 2.151131 5.100651 4.302165 4.966898 4.683489 13 H 1.088318 5.854434 2.491349 4.303777 5.386639 14 H 4.090979 4.309732 5.862923 5.406655 3.818662 15 S 5.266794 2.405799 6.064680 4.344289 1.826637 16 O 4.914326 2.788584 6.208108 4.964609 2.592014 17 O 5.227673 3.582518 6.018103 4.547814 2.672488 18 H 4.141015 3.724243 5.866630 5.351313 3.706768 19 H 4.812185 1.771120 4.704612 2.400951 1.105788 11 12 13 14 15 11 C 0.000000 12 H 2.652693 0.000000 13 H 4.633204 2.477083 0.000000 14 H 1.111683 2.635120 4.815931 0.000000 15 S 2.689597 4.991332 6.309228 3.145794 0.000000 16 O 1.425694 4.065284 5.870346 2.046699 1.678251 17 O 3.146578 4.990944 6.191855 3.154878 1.461317 18 H 1.111983 2.773927 4.889396 1.813996 3.524546 19 H 4.053194 5.527350 5.879113 4.762161 2.431942 16 17 18 19 16 O 0.000000 17 O 2.598910 0.000000 18 H 1.985412 4.192641 0.000000 19 H 3.590648 2.974676 4.801836 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 6 0 -2.911243 -0.868270 0.142025 2 6 0 -1.682680 -1.436793 -0.190058 3 6 0 -0.537486 -0.632154 -0.340460 4 6 0 -0.636898 0.753523 -0.145460 5 6 0 -1.878492 1.317088 0.200402 6 6 0 -3.010377 0.515606 0.337861 7 1 0 0.890759 -1.232999 -1.818576 8 1 0 -3.792025 -1.498499 0.253220 9 1 0 -1.607554 -2.513419 -0.333856 10 6 0 0.754253 -1.269666 -0.718605 11 6 0 0.519707 1.702367 -0.285225 12 1 0 -1.958434 2.391810 0.363054 13 1 0 -3.967296 0.962210 0.601086 14 1 0 0.659938 2.296400 0.643914 15 16 0 2.168136 -0.397663 0.041100 16 8 0 1.779003 1.107729 -0.590482 17 8 0 1.999590 -0.431028 1.492281 18 1 0 0.370255 2.392509 -1.144221 19 1 0 0.784738 -2.339210 -0.439474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0786438 0.7578748 0.6370757 Standard basis: VSTO-6G (5D, 7F) 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 343.9868356052 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009740 -0.003464 -0.000268 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.777207581589E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000477936 0.000514313 -0.000274733 2 6 0.000254681 -0.000116963 0.000036621 3 6 -0.001036625 -0.001647553 0.001081599 4 6 0.002208271 0.001649337 -0.000259001 5 6 0.000458605 -0.000253148 0.000056953 6 6 -0.000305978 -0.000594183 0.000090267 7 1 0.000059023 -0.000085673 -0.000020183 8 1 -0.000026408 0.000041918 -0.000009314 9 1 0.000017740 0.000076225 -0.000042749 10 6 0.000612092 -0.001677257 -0.000279259 11 6 0.000643891 0.001744423 -0.000706613 12 1 -0.000061904 -0.000085967 0.000070683 13 1 -0.000038572 -0.000068311 0.000040272 14 1 -0.000184596 -0.000273985 0.000038724 15 16 -0.000731746 -0.002177672 0.001150864 16 8 -0.001830043 0.002331458 -0.000397087 17 8 0.000193947 0.000048021 -0.000232868 18 1 0.000167004 0.000379726 -0.000109369 19 1 0.000078552 0.000195290 -0.000234807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331458 RMS 0.000808994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753710 RMS 0.000575552 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.64D-04 DEPred=-1.29D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 4.2426D-01 1.1192D+00 Trust test= 1.27D+00 RLast= 3.73D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00486 0.00831 0.01180 0.01231 Eigenvalues --- 0.01637 0.01797 0.02280 0.02696 0.02777 Eigenvalues --- 0.02989 0.03427 0.03890 0.04023 0.04463 Eigenvalues --- 0.05170 0.06791 0.07670 0.08723 0.09083 Eigenvalues --- 0.09528 0.10180 0.10928 0.11053 0.11145 Eigenvalues --- 0.14306 0.15088 0.15325 0.15594 0.15805 Eigenvalues --- 0.16353 0.19288 0.21007 0.24396 0.24934 Eigenvalues --- 0.25429 0.25667 0.26355 0.26472 0.27466 Eigenvalues --- 0.27946 0.28135 0.34742 0.38497 0.40390 Eigenvalues --- 0.48531 0.50722 0.52736 0.53162 0.53683 Eigenvalues --- 0.68763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.96082857D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73802 -0.73802 Iteration 1 RMS(Cart)= 0.10998389 RMS(Int)= 0.02328991 Iteration 2 RMS(Cart)= 0.02940837 RMS(Int)= 0.00282501 Iteration 3 RMS(Cart)= 0.00083381 RMS(Int)= 0.00272346 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00272346 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00272346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 -0.00049 -0.00041 -0.00062 -0.00027 2.63376 R2 2.64784 -0.00061 -0.00004 -0.00054 0.00067 2.64851 R3 2.05740 -0.00005 -0.00008 -0.00010 -0.00018 2.05722 R4 2.66011 -0.00021 0.00085 0.00215 0.00253 2.66264 R5 2.05750 -0.00009 0.00008 0.00016 0.00025 2.05775 R6 2.65102 0.00262 -0.00203 0.00279 -0.00119 2.64983 R7 2.81436 -0.00044 -0.00066 0.00666 0.00746 2.82183 R8 2.65826 -0.00001 0.00067 0.00011 0.00003 2.65829 R9 2.83936 0.00206 0.00177 0.00309 0.00270 2.84206 R10 2.63373 -0.00015 -0.00035 -0.00073 -0.00060 2.63314 R11 2.05961 -0.00012 0.00004 -0.00001 0.00003 2.05963 R12 2.05662 -0.00007 -0.00003 -0.00010 -0.00013 2.05649 R13 2.09573 -0.00005 0.00092 0.00209 0.00300 2.09874 R14 3.45184 0.00036 -0.00377 -0.00810 -0.01013 3.44171 R15 2.08964 -0.00021 0.00087 0.00278 0.00365 2.09329 R16 2.10078 -0.00009 0.00008 0.00015 0.00023 2.10101 R17 2.69417 0.00226 -0.00188 -0.00530 -0.00879 2.68539 R18 2.10134 0.00028 -0.00047 -0.00150 -0.00197 2.09938 R19 3.17143 0.00275 0.00887 0.01676 0.02633 3.19776 R20 2.76149 0.00022 0.00088 0.00316 0.00404 2.76553 A1 2.09266 0.00040 -0.00053 -0.00001 -0.00008 2.09258 A2 2.09588 -0.00018 0.00030 -0.00002 0.00005 2.09593 A3 2.09464 -0.00022 0.00023 0.00004 0.00004 2.09467 A4 2.10525 0.00000 0.00099 0.00306 0.00273 2.10797 A5 2.08933 -0.00001 -0.00057 -0.00207 -0.00199 2.08734 A6 2.08861 0.00001 -0.00041 -0.00099 -0.00074 2.08787 A7 2.08531 -0.00023 -0.00062 -0.00467 -0.00489 2.08042 A8 2.08067 -0.00069 -0.00424 -0.01876 -0.01762 2.06305 A9 2.11715 0.00092 0.00481 0.02316 0.02166 2.13881 A10 2.08570 -0.00052 -0.00006 0.00150 0.00358 2.08927 A11 2.16071 -0.00009 0.00393 0.00254 -0.00351 2.15720 A12 2.03678 0.00061 -0.00383 -0.00402 -0.00025 2.03653 A13 2.10677 0.00001 0.00075 0.00115 0.00004 2.10681 A14 2.09034 -0.00006 -0.00060 -0.00130 -0.00097 2.08938 A15 2.08607 0.00005 -0.00015 0.00015 0.00093 2.08700 A16 2.09062 0.00034 -0.00054 -0.00097 -0.00134 2.08928 A17 2.09591 -0.00023 0.00023 0.00041 0.00055 2.09646 A18 2.09665 -0.00011 0.00032 0.00057 0.00080 2.09744 A19 1.92244 -0.00004 -0.00395 -0.00985 -0.01272 1.90972 A20 1.94057 -0.00034 0.01363 0.02714 0.03608 1.97666 A21 1.95395 0.00013 -0.00440 -0.00735 -0.01045 1.94350 A22 1.87701 0.00008 -0.00477 0.00409 -0.00025 1.87677 A23 1.85350 0.00002 -0.00039 -0.00194 -0.00300 1.85050 A24 1.91284 0.00016 -0.00082 -0.01315 -0.01156 1.90128 A25 1.93564 -0.00018 0.00321 -0.02951 -0.02409 1.91155 A26 2.02246 -0.00050 -0.00364 -0.00821 -0.02543 1.99702 A27 1.93942 0.00045 -0.00375 0.02546 0.02573 1.96515 A28 1.86545 0.00014 0.01070 0.00480 0.01926 1.88471 A29 1.90811 -0.00004 -0.00068 0.00364 0.00224 1.91035 A30 1.78460 0.00017 -0.00593 0.00680 0.00532 1.78992 A31 1.66315 0.00118 -0.00103 0.01694 0.00914 1.67229 A32 1.88898 -0.00057 0.00737 -0.01335 -0.00711 1.88187 A33 1.94707 -0.00060 -0.00960 -0.03118 -0.03903 1.90805 A34 2.09250 -0.00049 -0.01638 -0.01683 -0.04327 2.04923 D1 -0.00758 0.00003 -0.00113 0.00398 0.00270 -0.00488 D2 3.13324 -0.00008 -0.00013 0.00555 0.00538 3.13862 D3 3.13837 0.00005 -0.00108 0.00075 -0.00045 3.13792 D4 -0.00399 -0.00006 -0.00009 0.00232 0.00223 -0.00176 D5 -0.00085 0.00001 0.00033 -0.00092 -0.00069 -0.00155 D6 -3.13738 0.00003 0.00006 -0.00382 -0.00371 -3.14109 D7 3.13638 -0.00001 0.00029 0.00231 0.00246 3.13884 D8 -0.00014 0.00000 0.00001 -0.00059 -0.00056 -0.00070 D9 0.00666 -0.00006 0.00039 -0.00292 -0.00214 0.00452 D10 -3.12348 -0.00029 0.00723 0.02390 0.03094 -3.09254 D11 -3.13416 0.00005 -0.00060 -0.00448 -0.00481 -3.13898 D12 0.01888 -0.00018 0.00624 0.02234 0.02827 0.04715 D13 0.00262 0.00005 0.00112 -0.00119 -0.00042 0.00219 D14 -3.13780 -0.00038 -0.00588 -0.01597 -0.02265 3.12274 D15 3.13251 0.00027 -0.00588 -0.02887 -0.03528 3.09723 D16 -0.00790 -0.00017 -0.01288 -0.04365 -0.05751 -0.06541 D17 1.64029 0.00006 -0.04729 -0.13927 -0.18646 1.45383 D18 -2.56391 -0.00008 -0.04710 -0.12329 -0.17206 -2.73597 D19 -0.41782 -0.00002 -0.04139 -0.12581 -0.16830 -0.58612 D20 -1.48963 -0.00016 -0.04032 -0.11175 -0.15201 -1.64164 D21 0.58935 -0.00030 -0.04013 -0.09577 -0.13761 0.45174 D22 2.73544 -0.00024 -0.03442 -0.09829 -0.13385 2.60159 D23 -0.01108 -0.00001 -0.00192 0.00426 0.00243 -0.00864 D24 3.13055 -0.00011 -0.00085 0.00454 0.00366 3.13421 D25 3.12942 0.00040 0.00464 0.01801 0.02315 -3.13061 D26 -0.01214 0.00029 0.00571 0.01830 0.02438 0.01224 D27 -2.16805 0.00066 0.07304 0.21038 0.28519 -1.88286 D28 -0.03771 0.00033 0.08725 0.18669 0.27345 0.23574 D29 1.98890 0.00053 0.07426 0.20860 0.28165 2.27055 D30 0.97470 0.00023 0.06620 0.19598 0.26358 1.23827 D31 3.10503 -0.00010 0.08040 0.17228 0.25184 -2.92632 D32 -1.15155 0.00011 0.06742 0.19420 0.26004 -0.89151 D33 0.01021 -0.00002 0.00120 -0.00322 -0.00189 0.00832 D34 -3.13645 -0.00004 0.00147 -0.00031 0.00113 -3.13533 D35 -3.13141 0.00008 0.00013 -0.00350 -0.00312 -3.13453 D36 0.00511 0.00007 0.00040 -0.00060 -0.00010 0.00501 D37 -0.97259 0.00039 0.02697 0.09897 0.12670 -0.84589 D38 1.03059 0.00008 0.01805 0.06868 0.08640 1.11699 D39 1.13337 0.00018 0.02725 0.10570 0.13283 1.26620 D40 3.13655 -0.00013 0.01833 0.07541 0.09253 -3.05411 D41 3.14105 0.00034 0.02376 0.09885 0.12328 -3.01885 D42 -1.13895 0.00003 0.01484 0.06856 0.08298 -1.05597 D43 -0.60746 0.00070 -0.09657 -0.16793 -0.26165 -0.86911 D44 1.55971 0.00023 -0.08646 -0.20854 -0.29553 1.26418 D45 -2.71944 0.00031 -0.08568 -0.19971 -0.28311 -3.00255 D46 1.03396 -0.00045 0.04048 0.03781 0.07301 1.10698 D47 -0.92059 -0.00021 0.03530 0.05281 0.08663 -0.83396 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.572346 0.001800 NO RMS Displacement 0.132637 0.001200 NO Predicted change in Energy=-2.363573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000243 0.357852 0.114705 2 6 0 -1.265652 -0.016553 0.563068 3 6 0 -2.355405 0.871799 0.470518 4 6 0 -2.155995 2.143472 -0.085658 5 6 0 -0.877794 2.511479 -0.543482 6 6 0 0.195997 1.629409 -0.441105 7 1 0 -3.692245 0.628987 2.119724 8 1 0 0.834594 -0.336235 0.194766 9 1 0 -1.413200 -1.006697 0.991526 10 6 0 -3.670849 0.435381 1.026336 11 6 0 -3.252033 3.159499 -0.253776 12 1 0 -0.724220 3.497337 -0.982121 13 1 0 1.182424 1.925340 -0.792775 14 1 0 -3.511564 3.251285 -1.330963 15 16 0 -5.088729 1.307166 0.286981 16 8 0 -4.443703 2.861895 0.460871 17 8 0 -5.137295 0.959149 -1.133663 18 1 0 -2.973579 4.157870 0.146113 19 1 0 -3.817459 -0.655990 0.906090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393724 0.000000 3 C 2.436705 1.409006 0.000000 4 C 2.806394 2.424719 1.402230 0.000000 5 C 2.416902 2.786724 2.429008 1.406709 0.000000 6 C 1.401532 2.419498 2.813304 2.433612 1.393397 7 H 4.210046 2.954361 2.136815 3.085035 4.307850 8 H 1.088632 2.156125 3.422204 3.895024 3.403933 9 H 2.151106 1.088913 2.165167 3.411105 3.875625 10 C 3.782912 2.490750 1.493247 2.539466 3.817809 11 C 4.308032 3.834090 2.561662 1.503953 2.478078 12 H 3.403459 3.876619 3.415314 2.164850 1.089910 13 H 2.163155 3.406220 3.901550 3.419450 2.156433 14 H 4.774021 4.394341 3.200623 2.148395 2.846784 15 S 5.179147 4.055167 2.773858 3.072328 4.457804 16 O 5.112181 4.289046 2.884712 2.459357 3.721186 17 O 5.320647 4.338262 3.212466 3.374772 4.571804 18 H 4.825127 4.529533 3.359411 2.186312 2.752900 19 H 4.028064 2.652973 2.159042 3.403089 4.558042 6 7 8 9 10 6 C 0.000000 7 H 4.762049 0.000000 8 H 2.162382 5.012922 0.000000 9 H 3.404556 3.023629 2.477282 0.000000 10 C 4.304832 1.110603 4.646065 2.679138 0.000000 11 C 3.776927 3.497254 5.396468 4.721152 3.038900 12 H 2.151430 5.163143 4.302469 4.965511 4.700223 13 H 1.088249 5.824567 2.492177 4.303236 5.392903 14 H 4.143469 4.337780 5.838427 5.284647 3.675805 15 S 5.344369 2.401883 6.147767 4.399984 1.821274 16 O 4.884609 2.881381 6.177319 4.942828 2.608644 17 O 5.419676 3.575151 6.253496 4.716976 2.662779 18 H 4.096846 4.106658 5.890800 5.460976 3.888175 19 H 4.811009 1.771934 4.716972 2.431205 1.107720 11 12 13 14 15 11 C 0.000000 12 H 2.652255 0.000000 13 H 4.634444 2.478370 0.000000 14 H 1.111806 2.819843 4.907270 0.000000 15 S 2.664022 5.045435 6.393386 2.980737 0.000000 16 O 1.421045 4.039872 5.839698 2.056983 1.692181 17 O 3.028194 5.093191 6.402233 2.817058 1.463456 18 H 1.110942 2.601697 4.810204 1.814684 3.552495 19 H 4.027773 5.512131 5.877775 4.512735 2.419381 16 17 18 19 16 O 0.000000 17 O 2.577606 0.000000 18 H 1.984916 4.068331 0.000000 19 H 3.600821 2.917402 4.946003 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 6 0 -2.953134 -0.857674 0.127956 2 6 0 -1.713082 -1.444539 -0.117656 3 6 0 -0.552367 -0.654613 -0.236206 4 6 0 -0.655018 0.737066 -0.098579 5 6 0 -1.908651 1.321686 0.157263 6 6 0 -3.052629 0.533545 0.265443 7 1 0 0.805712 -1.486051 -1.661096 8 1 0 -3.843260 -1.478459 0.214108 9 1 0 -1.640973 -2.526150 -0.220866 10 6 0 0.735188 -1.336742 -0.562837 11 6 0 0.521002 1.670720 -0.183082 12 1 0 -1.987437 2.402766 0.271124 13 1 0 -4.018995 0.995547 0.457739 14 1 0 0.755852 2.065074 0.829559 15 16 0 2.202137 -0.391079 -0.042431 16 8 0 1.702240 1.081597 -0.709370 17 8 0 2.178026 -0.294461 1.417634 18 1 0 0.343624 2.518770 -0.878454 19 1 0 0.781304 -2.348024 -0.113144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494747 0.7411376 0.6204882 Standard basis: VSTO-6G (5D, 7F) 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 343.5765677567 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.016682 -0.007467 -0.001942 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.778073968208E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000608634 0.000738695 -0.000488282 2 6 0.000227475 -0.000137349 -0.000117450 3 6 -0.000950011 -0.001772758 0.002757639 4 6 0.002078455 0.002144154 0.000486794 5 6 0.000442406 -0.000541551 0.000056519 6 6 -0.000306140 -0.000896913 0.000203099 7 1 0.000003373 0.000036871 -0.000371231 8 1 -0.000030100 0.000027450 -0.000054680 9 1 0.000015488 0.000091892 -0.000092065 10 6 0.001203123 -0.001486316 -0.000306660 11 6 0.001456852 0.000126942 -0.003205191 12 1 -0.000025895 -0.000124329 0.000081467 13 1 -0.000045127 -0.000101814 0.000032821 14 1 -0.000526309 0.001206974 -0.000908913 15 16 0.001689170 0.000707275 0.000482805 16 8 -0.004584728 0.000714082 0.001962123 17 8 -0.000711298 -0.000350131 -0.000544089 18 1 0.000270268 -0.000627123 0.000308572 19 1 0.000401634 0.000243950 -0.000283277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584728 RMS 0.001132825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882583 RMS 0.000688466 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 DE= -8.66D-05 DEPred=-2.36D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 9.63D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00066 0.00452 0.00828 0.01174 0.01232 Eigenvalues --- 0.01650 0.01835 0.02285 0.02693 0.02781 Eigenvalues --- 0.03012 0.03586 0.03835 0.04147 0.04457 Eigenvalues --- 0.04825 0.06771 0.07735 0.08700 0.09080 Eigenvalues --- 0.09626 0.10029 0.10928 0.11051 0.11145 Eigenvalues --- 0.13033 0.14806 0.15128 0.15304 0.15750 Eigenvalues --- 0.16332 0.19639 0.22115 0.24337 0.24793 Eigenvalues --- 0.25054 0.25428 0.26347 0.26468 0.27321 Eigenvalues --- 0.27902 0.28134 0.34153 0.35642 0.40277 Eigenvalues --- 0.47331 0.48649 0.52467 0.53076 0.53664 Eigenvalues --- 0.68675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.19119554D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50387 1.08974 -0.59361 Iteration 1 RMS(Cart)= 0.02568608 RMS(Int)= 0.00074868 Iteration 2 RMS(Cart)= 0.00064514 RMS(Int)= 0.00049172 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00049172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 -0.00071 -0.00020 -0.00076 -0.00084 2.63291 R2 2.64851 -0.00097 -0.00036 -0.00329 -0.00349 2.64502 R3 2.05722 -0.00004 0.00002 0.00031 0.00033 2.05755 R4 2.66264 -0.00035 -0.00057 -0.00025 -0.00086 2.66178 R5 2.05775 -0.00012 -0.00006 -0.00019 -0.00025 2.05750 R6 2.64983 0.00237 -0.00104 0.00759 0.00645 2.65628 R7 2.82183 -0.00160 -0.00423 -0.00403 -0.00776 2.81407 R8 2.65829 0.00000 0.00053 -0.00144 -0.00103 2.65726 R9 2.84206 0.00224 0.00008 0.00505 0.00469 2.84675 R10 2.63314 -0.00008 0.00002 0.00047 0.00053 2.63367 R11 2.05963 -0.00015 0.00002 -0.00027 -0.00025 2.05939 R12 2.05649 -0.00008 0.00004 -0.00002 0.00002 2.05651 R13 2.09874 -0.00036 -0.00075 -0.00130 -0.00205 2.09669 R14 3.44171 0.00079 0.00200 0.00057 0.00303 3.44474 R15 2.09329 -0.00026 -0.00111 0.00073 -0.00038 2.09291 R16 2.10101 0.00110 -0.00005 -0.00005 -0.00010 2.10091 R17 2.68539 0.00388 0.00285 0.01109 0.01344 2.69882 R18 2.09938 -0.00038 0.00060 -0.00083 -0.00023 2.09915 R19 3.19776 0.00018 -0.00592 0.00168 -0.00441 3.19335 R20 2.76553 0.00064 -0.00130 0.00157 0.00027 2.76580 A1 2.09258 0.00038 -0.00038 0.00057 0.00028 2.09286 A2 2.09593 -0.00016 0.00022 -0.00058 -0.00041 2.09552 A3 2.09467 -0.00021 0.00016 0.00001 0.00013 2.09481 A4 2.10797 -0.00005 -0.00056 0.00091 0.00022 2.10819 A5 2.08734 0.00001 0.00053 -0.00099 -0.00041 2.08693 A6 2.08787 0.00003 0.00004 0.00010 0.00019 2.08806 A7 2.08042 0.00007 0.00193 -0.00096 0.00088 2.08129 A8 2.06305 -0.00059 0.00533 -0.00899 -0.00313 2.05992 A9 2.13881 0.00055 -0.00687 0.01047 0.00297 2.14179 A10 2.08927 -0.00087 -0.00183 -0.00260 -0.00404 2.08523 A11 2.15720 -0.00016 0.00490 -0.00007 0.00326 2.16046 A12 2.03653 0.00102 -0.00296 0.00238 0.00052 2.03705 A13 2.10681 0.00010 0.00058 0.00186 0.00217 2.10898 A14 2.08938 -0.00006 0.00000 -0.00118 -0.00105 2.08833 A15 2.08700 -0.00004 -0.00058 -0.00067 -0.00112 2.08588 A16 2.08928 0.00038 0.00023 0.00029 0.00053 2.08981 A17 2.09646 -0.00027 -0.00009 -0.00006 -0.00016 2.09630 A18 2.09744 -0.00010 -0.00014 -0.00023 -0.00037 2.09707 A19 1.90972 0.00007 0.00313 0.00200 0.00517 1.91489 A20 1.97666 -0.00007 -0.00694 0.00533 -0.00178 1.97488 A21 1.94350 -0.00035 0.00165 -0.00457 -0.00289 1.94061 A22 1.87677 -0.00022 -0.00371 0.00309 -0.00060 1.87617 A23 1.85050 0.00015 0.00117 0.00230 0.00342 1.85392 A24 1.90128 0.00045 0.00507 -0.00805 -0.00291 1.89837 A25 1.91155 0.00109 0.01453 0.00132 0.01632 1.92786 A26 1.99702 -0.00051 0.00969 0.00415 0.01129 2.00832 A27 1.96515 -0.00055 -0.01578 0.00037 -0.01470 1.95045 A28 1.88471 0.00013 -0.00095 -0.00682 -0.00678 1.87793 A29 1.91035 -0.00026 -0.00166 0.00073 -0.00112 1.90923 A30 1.78992 0.00004 -0.00741 -0.00021 -0.00690 1.78302 A31 1.67229 0.00127 -0.00536 0.02564 0.01900 1.69129 A32 1.88187 0.00034 0.00945 -0.00797 0.00130 1.88317 A33 1.90805 0.00015 0.01164 -0.00308 0.00872 1.91677 A34 2.04923 -0.00134 0.00829 0.00482 0.01059 2.05982 D1 -0.00488 0.00006 -0.00225 0.00608 0.00385 -0.00103 D2 3.13862 -0.00010 -0.00278 0.00189 -0.00085 3.13777 D3 3.13792 0.00008 -0.00065 0.00572 0.00507 -3.14019 D4 -0.00176 -0.00008 -0.00117 0.00153 0.00037 -0.00139 D5 -0.00155 -0.00007 0.00061 -0.00125 -0.00066 -0.00220 D6 -3.14109 0.00001 0.00189 -0.00138 0.00049 -3.14060 D7 3.13884 -0.00008 -0.00099 -0.00089 -0.00188 3.13696 D8 -0.00070 0.00000 0.00029 -0.00103 -0.00073 -0.00144 D9 0.00452 0.00004 0.00138 -0.00455 -0.00318 0.00135 D10 -3.09254 -0.00047 -0.00954 -0.01788 -0.02733 -3.11987 D11 -3.13898 0.00020 0.00191 -0.00036 0.00153 -3.13745 D12 0.04715 -0.00030 -0.00901 -0.01369 -0.02263 0.02452 D13 0.00219 -0.00014 0.00111 -0.00175 -0.00065 0.00154 D14 3.12274 -0.00059 0.00651 -0.01913 -0.01275 3.10999 D15 3.09723 0.00036 0.01278 0.01165 0.02452 3.12175 D16 -0.06541 -0.00009 0.01817 -0.00573 0.01243 -0.05299 D17 1.45383 0.00014 0.05447 -0.02933 0.02517 1.47901 D18 -2.73597 -0.00014 0.04748 -0.02052 0.02686 -2.70911 D19 -0.58612 0.00013 0.05021 -0.03067 0.01951 -0.56661 D20 -1.64164 -0.00037 0.04299 -0.04280 0.00019 -1.64145 D21 0.45174 -0.00065 0.03600 -0.03399 0.00188 0.45362 D22 2.60159 -0.00038 0.03872 -0.04414 -0.00547 2.59612 D23 -0.00864 0.00014 -0.00275 0.00657 0.00383 -0.00481 D24 3.13421 -0.00006 -0.00250 0.00325 0.00075 3.13496 D25 -3.13061 0.00057 -0.00776 0.02279 0.01505 -3.11556 D26 0.01224 0.00036 -0.00751 0.01948 0.01197 0.02421 D27 -1.88286 0.00008 -0.08274 0.02413 -0.05810 -1.94096 D28 0.23574 0.00071 -0.06549 0.01914 -0.04643 0.18931 D29 2.27055 0.00001 -0.08001 0.02201 -0.05817 2.21237 D30 1.23827 -0.00037 -0.07752 0.00718 -0.06994 1.16833 D31 -2.92632 0.00026 -0.06028 0.00219 -0.05827 -2.98459 D32 -0.89151 -0.00044 -0.07479 0.00505 -0.07001 -0.96152 D33 0.00832 -0.00003 0.00190 -0.00505 -0.00317 0.00515 D34 -3.13533 -0.00011 0.00062 -0.00492 -0.00431 -3.13964 D35 -3.13453 0.00017 0.00165 -0.00174 -0.00010 -3.13463 D36 0.00501 0.00009 0.00037 -0.00161 -0.00124 0.00377 D37 -0.84589 -0.00037 -0.04117 0.04748 0.00661 -0.83928 D38 1.11699 0.00037 -0.02835 0.05222 0.02393 1.14092 D39 1.26620 -0.00048 -0.04398 0.05546 0.01158 1.27777 D40 -3.05411 0.00026 -0.03116 0.06021 0.02889 -3.02521 D41 -3.01885 -0.00020 -0.04205 0.05572 0.01380 -3.00505 D42 -1.05597 0.00054 -0.02923 0.06046 0.03112 -1.02485 D43 -0.86911 -0.00009 0.05214 0.01389 0.06673 -0.80238 D44 1.26418 0.00106 0.07708 0.01331 0.09041 1.35459 D45 -3.00255 0.00084 0.07154 0.01130 0.08332 -2.91923 D46 1.10698 0.00008 -0.00366 -0.04110 -0.04535 1.06163 D47 -0.83396 -0.00086 -0.01459 -0.04233 -0.05713 -0.89109 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.117362 0.001800 NO RMS Displacement 0.025670 0.001200 NO Predicted change in Energy=-2.464146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004657 0.354269 0.108575 2 6 0 -1.265622 -0.011052 0.575191 3 6 0 -2.352087 0.881416 0.490863 4 6 0 -2.153849 2.153374 -0.073630 5 6 0 -0.877801 2.510134 -0.544500 6 6 0 0.191694 1.621237 -0.452987 7 1 0 -3.705965 0.636085 2.124922 8 1 0 0.826614 -0.345451 0.178436 9 1 0 -1.412965 -0.999305 1.007735 10 6 0 -3.665756 0.437781 1.034009 11 6 0 -3.249936 3.171591 -0.250173 12 1 0 -0.722302 3.493217 -0.988333 13 1 0 1.175041 1.909585 -0.819302 14 1 0 -3.478534 3.313390 -1.328888 15 16 0 -5.082901 1.291908 0.269124 16 8 0 -4.475861 2.862294 0.413958 17 8 0 -5.131837 0.906898 -1.142077 18 1 0 -2.979631 4.149895 0.201247 19 1 0 -3.800595 -0.654817 0.912981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393278 0.000000 3 C 2.436074 1.408551 0.000000 4 C 2.808738 2.427892 1.405642 0.000000 5 C 2.415915 2.785766 2.428625 1.406163 0.000000 6 C 1.399684 2.417703 2.812297 2.434883 1.393676 7 H 4.224306 2.962385 2.136193 3.089476 4.316988 8 H 1.088807 2.155618 3.421543 3.897541 3.403239 9 H 2.150345 1.088783 2.164768 3.414330 3.874532 10 C 3.777175 2.484474 1.489142 2.540863 3.815630 11 C 4.312522 3.840306 2.569080 1.506433 2.480157 12 H 3.401650 3.875527 3.415513 2.163606 1.089780 13 H 2.161401 3.404452 3.900552 3.420084 2.156464 14 H 4.784404 4.424298 3.239580 2.162429 2.832719 15 S 5.166575 4.045120 2.770381 3.072287 4.452968 16 O 5.135672 4.311352 2.905204 2.476298 3.740147 17 O 5.306364 4.328887 3.223996 3.400543 4.585225 18 H 4.823467 4.515655 3.340755 2.177973 2.768148 19 H 4.009298 2.637162 2.153223 3.401634 4.547955 6 7 8 9 10 6 C 0.000000 7 H 4.775760 0.000000 8 H 2.160945 5.029562 0.000000 9 H 3.402335 3.029927 2.476080 0.000000 10 C 4.300192 1.109519 4.639704 2.672261 0.000000 11 C 3.780152 3.503973 5.401070 4.727914 3.048892 12 H 2.150882 5.172795 4.300682 4.964279 4.699945 13 H 1.088257 5.840760 2.490396 4.300870 5.388348 14 H 4.135354 4.375899 5.847516 5.322192 3.726589 15 S 5.333971 2.402091 6.132824 4.389035 1.822876 16 O 4.906923 2.911382 6.201721 4.964460 2.630399 17 O 5.415266 3.574875 6.230190 4.699501 2.665486 18 H 4.108459 4.071233 5.890344 5.442346 3.865753 19 H 4.794232 1.773185 4.695351 2.414214 1.107520 11 12 13 14 15 11 C 0.000000 12 H 2.652783 0.000000 13 H 4.636485 2.477171 0.000000 14 H 1.111751 2.783007 4.887342 0.000000 15 S 2.676310 5.043985 6.381852 3.035462 0.000000 16 O 1.428155 4.056315 5.861850 2.058073 1.689848 17 O 3.076667 5.114361 6.394238 2.925665 1.463597 18 H 1.110821 2.634742 4.829267 1.813825 3.549146 19 H 4.037023 5.504278 5.859515 4.569067 2.418387 16 17 18 19 16 O 0.000000 17 O 2.583626 0.000000 18 H 1.985413 4.117467 0.000000 19 H 3.615948 2.904208 4.926033 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 6 0 -2.947408 -0.862266 0.135699 2 6 0 -1.710268 -1.442384 -0.136643 3 6 0 -0.554193 -0.648122 -0.265703 4 6 0 -0.658053 0.745544 -0.114913 5 6 0 -1.911060 1.319904 0.163258 6 6 0 -3.049736 0.525636 0.285271 7 1 0 0.816820 -1.471038 -1.682196 8 1 0 -3.833237 -1.487624 0.234360 9 1 0 -1.636387 -2.522895 -0.248379 10 6 0 0.730790 -1.329552 -0.585103 11 6 0 0.515888 1.686357 -0.192858 12 1 0 -1.993806 2.399483 0.286878 13 1 0 -4.014273 0.982050 0.498946 14 1 0 0.726953 2.127905 0.805379 15 16 0 2.194822 -0.391987 -0.036960 16 8 0 1.728172 1.102871 -0.671960 17 8 0 2.173107 -0.338591 1.425502 18 1 0 0.342226 2.501362 -0.927386 19 1 0 0.768566 -2.342386 -0.138625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1303085 0.7414358 0.6198685 Standard basis: VSTO-6G (5D, 7F) 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 343.2466838168 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004852 0.000556 0.000249 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779921614426E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 0.000162934 -0.000123619 -0.000020476 2 6 -0.000100597 0.000056288 0.000042702 3 6 0.000708177 0.000607461 -0.000213314 4 6 -0.000785267 -0.000281656 -0.000013985 5 6 -0.000183877 0.000184797 0.000106816 6 6 0.000030054 0.000150322 -0.000043700 7 1 -0.000045625 -0.000011571 0.000050639 8 1 0.000011663 -0.000014254 -0.000007158 9 1 -0.000007866 -0.000017765 0.000014302 10 6 -0.000543040 -0.000002938 -0.000119819 11 6 -0.000067377 -0.000591527 0.000315152 12 1 0.000027007 0.000025775 -0.000024323 13 1 0.000009737 0.000020956 -0.000019972 14 1 0.000008693 -0.000050457 -0.000028254 15 16 0.000026150 0.001115656 -0.000078916 16 8 0.000557362 -0.000883287 -0.000237012 17 8 0.000113612 -0.000165094 0.000194897 18 1 0.000098988 0.000065401 0.000059954 19 1 -0.000020727 -0.000084488 0.000022467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115656 RMS 0.000297709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898863 RMS 0.000191841 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 DE= -1.85D-04 DEPred=-2.46D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 7.1352D-01 7.0917D-01 Trust test= 7.50D-01 RLast= 2.36D-01 DXMaxT set to 7.09D-01 ITU= 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00459 0.00835 0.01174 0.01232 Eigenvalues --- 0.01677 0.01832 0.02287 0.02694 0.02780 Eigenvalues --- 0.03011 0.03588 0.03876 0.04256 0.04474 Eigenvalues --- 0.04916 0.06780 0.07716 0.08706 0.09111 Eigenvalues --- 0.09598 0.10283 0.10928 0.11053 0.11147 Eigenvalues --- 0.13435 0.15014 0.15195 0.15405 0.15783 Eigenvalues --- 0.16340 0.19712 0.21966 0.24547 0.24948 Eigenvalues --- 0.25424 0.25770 0.26357 0.26471 0.27425 Eigenvalues --- 0.27916 0.28134 0.34297 0.38440 0.40313 Eigenvalues --- 0.48114 0.49150 0.52788 0.53106 0.53677 Eigenvalues --- 0.68671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.86291813D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89454 0.09929 0.07008 -0.06392 Iteration 1 RMS(Cart)= 0.01009470 RMS(Int)= 0.00014901 Iteration 2 RMS(Cart)= 0.00007716 RMS(Int)= 0.00013593 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00021 0.00005 0.00005 0.00014 2.63306 R2 2.64502 0.00016 0.00036 0.00020 0.00063 2.64565 R3 2.05755 0.00002 -0.00004 0.00001 -0.00003 2.05752 R4 2.66178 0.00003 0.00015 0.00016 0.00028 2.66206 R5 2.05750 0.00002 0.00003 0.00005 0.00008 2.05758 R6 2.65628 -0.00061 -0.00085 -0.00079 -0.00174 2.65454 R7 2.81407 0.00056 0.00071 0.00094 0.00172 2.81579 R8 2.65726 -0.00009 0.00017 0.00018 0.00031 2.65757 R9 2.84675 -0.00088 -0.00036 -0.00134 -0.00181 2.84494 R10 2.63367 0.00000 -0.00008 -0.00013 -0.00018 2.63348 R11 2.05939 0.00004 0.00003 0.00005 0.00008 2.05946 R12 2.05651 0.00002 0.00000 0.00002 0.00001 2.05652 R13 2.09669 0.00005 0.00028 -0.00014 0.00014 2.09683 R14 3.44474 -0.00008 -0.00058 0.00043 -0.00005 3.44468 R15 2.09291 0.00008 0.00009 0.00030 0.00040 2.09331 R16 2.10091 0.00002 0.00002 0.00037 0.00038 2.10129 R17 2.69882 -0.00069 -0.00153 -0.00010 -0.00170 2.69712 R18 2.09915 0.00011 0.00000 0.00058 0.00058 2.09973 R19 3.19335 -0.00090 0.00107 -0.00386 -0.00275 3.19060 R20 2.76580 -0.00015 0.00002 0.00016 0.00018 2.76598 A1 2.09286 -0.00010 -0.00007 -0.00008 -0.00013 2.09272 A2 2.09552 0.00005 0.00007 0.00007 0.00013 2.09565 A3 2.09481 0.00005 0.00001 0.00001 0.00001 2.09481 A4 2.10819 -0.00003 0.00005 0.00014 0.00012 2.10831 A5 2.08693 0.00002 0.00001 -0.00003 0.00001 2.08693 A6 2.08806 0.00001 -0.00005 -0.00011 -0.00013 2.08794 A7 2.08129 0.00002 -0.00012 -0.00020 -0.00029 2.08100 A8 2.05992 0.00030 0.00007 -0.00040 -0.00003 2.05988 A9 2.14179 -0.00032 -0.00003 0.00064 0.00030 2.14209 A10 2.08523 0.00020 0.00040 0.00034 0.00084 2.08607 A11 2.16046 0.00017 0.00002 0.00064 0.00016 2.16061 A12 2.03705 -0.00037 -0.00039 -0.00097 -0.00097 2.03608 A13 2.10898 -0.00002 -0.00016 -0.00005 -0.00031 2.10867 A14 2.08833 0.00004 0.00007 0.00016 0.00027 2.08860 A15 2.08588 -0.00001 0.00010 -0.00011 0.00004 2.08591 A16 2.08981 -0.00007 -0.00009 -0.00013 -0.00022 2.08960 A17 2.09630 0.00006 0.00003 0.00005 0.00008 2.09638 A18 2.09707 0.00002 0.00006 0.00008 0.00014 2.09721 A19 1.91489 -0.00002 -0.00081 -0.00018 -0.00092 1.91397 A20 1.97488 -0.00003 0.00115 0.00198 0.00289 1.97777 A21 1.94061 0.00008 -0.00001 -0.00116 -0.00111 1.93950 A22 1.87617 -0.00004 -0.00035 -0.00023 -0.00056 1.87561 A23 1.85392 -0.00002 -0.00038 0.00012 -0.00029 1.85363 A24 1.89837 0.00002 0.00031 -0.00062 -0.00019 1.89818 A25 1.92786 -0.00002 -0.00129 0.00128 0.00010 1.92797 A26 2.00832 0.00015 -0.00135 -0.00130 -0.00332 2.00500 A27 1.95045 -0.00015 0.00107 -0.00100 0.00026 1.95071 A28 1.87793 -0.00006 0.00152 0.00069 0.00246 1.88039 A29 1.90923 0.00006 0.00004 -0.00004 -0.00004 1.90919 A30 1.78302 0.00003 0.00018 0.00035 0.00072 1.78375 A31 1.69129 -0.00017 -0.00215 0.00222 -0.00027 1.69102 A32 1.88317 -0.00024 0.00055 -0.00333 -0.00281 1.88036 A33 1.91677 0.00014 -0.00151 0.00298 0.00157 1.91834 A34 2.05982 0.00023 -0.00227 0.00089 -0.00185 2.05797 D1 -0.00103 0.00003 -0.00052 0.00162 0.00109 0.00006 D2 3.13777 0.00002 0.00005 0.00111 0.00115 3.13892 D3 -3.14019 0.00001 -0.00063 0.00133 0.00070 -3.13949 D4 -0.00139 0.00001 -0.00006 0.00082 0.00076 -0.00064 D5 -0.00220 -0.00002 0.00010 -0.00089 -0.00079 -0.00299 D6 -3.14060 -0.00001 -0.00002 -0.00075 -0.00077 -3.14137 D7 3.13696 0.00000 0.00021 -0.00059 -0.00039 3.13657 D8 -0.00144 0.00000 0.00008 -0.00046 -0.00037 -0.00181 D9 0.00135 0.00000 0.00038 -0.00019 0.00021 0.00156 D10 -3.11987 0.00002 0.00332 -0.00182 0.00148 -3.11839 D11 -3.13745 0.00000 -0.00018 0.00033 0.00015 -3.13730 D12 0.02452 0.00002 0.00275 -0.00131 0.00142 0.02595 D13 0.00154 -0.00004 0.00017 -0.00196 -0.00180 -0.00026 D14 3.10999 0.00003 0.00097 -0.00187 -0.00094 3.10906 D15 3.12175 -0.00005 -0.00288 -0.00026 -0.00314 3.11861 D16 -0.05299 0.00002 -0.00207 -0.00017 -0.00227 -0.05526 D17 1.47901 0.00002 -0.00560 -0.00947 -0.01506 1.46395 D18 -2.70911 -0.00006 -0.00585 -0.00859 -0.01451 -2.72362 D19 -0.56661 0.00001 -0.00460 -0.00882 -0.01347 -0.58008 D20 -1.64145 0.00003 -0.00257 -0.01116 -0.01374 -1.65519 D21 0.45362 -0.00005 -0.00282 -0.01027 -0.01319 0.44043 D22 2.59612 0.00002 -0.00158 -0.01050 -0.01215 2.58397 D23 -0.00481 0.00005 -0.00059 0.00272 0.00213 -0.00268 D24 3.13496 0.00003 -0.00018 0.00160 0.00142 3.13638 D25 -3.11556 -0.00002 -0.00133 0.00261 0.00131 -3.11426 D26 0.02421 -0.00004 -0.00092 0.00149 0.00060 0.02481 D27 -1.94096 -0.00008 0.01069 0.00773 0.01855 -1.92241 D28 0.18931 -0.00007 0.01077 0.00870 0.01946 0.20877 D29 2.21237 -0.00003 0.01083 0.00757 0.01835 2.23072 D30 1.16833 -0.00001 0.01148 0.00784 0.01942 1.18776 D31 -2.98459 0.00001 0.01156 0.00881 0.02033 -2.96426 D32 -0.96152 0.00004 0.01162 0.00768 0.01922 -0.94230 D33 0.00515 -0.00002 0.00045 -0.00129 -0.00083 0.00432 D34 -3.13964 -0.00002 0.00058 -0.00143 -0.00085 -3.14049 D35 -3.13463 0.00000 0.00004 -0.00018 -0.00012 -3.13476 D36 0.00377 0.00000 0.00017 -0.00031 -0.00014 0.00362 D37 -0.83928 0.00011 0.00086 0.01055 0.01144 -0.82784 D38 1.14092 0.00013 -0.00149 0.01378 0.01227 1.15319 D39 1.27777 0.00004 0.00032 0.01141 0.01171 1.28949 D40 -3.02521 0.00006 -0.00203 0.01464 0.01254 -3.01267 D41 -3.00505 0.00001 -0.00016 0.01112 0.01099 -2.99406 D42 -1.02485 0.00003 -0.00251 0.01435 0.01182 -1.01303 D43 -0.80238 -0.00012 -0.01379 -0.00689 -0.02051 -0.82289 D44 1.35459 -0.00009 -0.01520 -0.00558 -0.02077 1.33382 D45 -2.91923 -0.00004 -0.01446 -0.00520 -0.01954 -2.93876 D46 1.06163 0.00001 0.00784 -0.00212 0.00547 1.06710 D47 -0.89109 0.00030 0.00855 -0.00025 0.00825 -0.88285 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.041395 0.001800 NO RMS Displacement 0.010094 0.001200 NO Predicted change in Energy=-8.650991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002591 0.355999 0.111579 2 6 0 -1.264445 -0.010812 0.574839 3 6 0 -2.351891 0.880435 0.487821 4 6 0 -2.153534 2.151708 -0.075879 5 6 0 -0.876382 2.511547 -0.541877 6 6 0 0.193994 1.624088 -0.448199 7 1 0 -3.702073 0.620943 2.122985 8 1 0 0.829195 -0.342939 0.182887 9 1 0 -1.411830 -0.999306 1.006927 10 6 0 -3.666742 0.435529 1.029564 11 6 0 -3.249505 3.167944 -0.256353 12 1 0 -0.720945 3.495417 -0.984083 13 1 0 1.178069 1.914058 -0.811286 14 1 0 -3.487855 3.295273 -1.334972 15 16 0 -5.085639 1.301661 0.281688 16 8 0 -4.466585 2.865897 0.425219 17 8 0 -5.148855 0.918081 -1.129437 18 1 0 -2.974444 4.152381 0.179342 19 1 0 -3.804892 -0.655454 0.896387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393354 0.000000 3 C 2.436350 1.408699 0.000000 4 C 2.808251 2.427017 1.404720 0.000000 5 C 2.415969 2.785668 2.428566 1.406327 0.000000 6 C 1.400017 2.417964 2.812593 2.434727 1.393579 7 H 4.219256 2.955994 2.136373 3.094547 4.319769 8 H 1.088791 2.155751 3.421832 3.897037 3.403288 9 H 2.150454 1.088826 2.164859 3.413427 3.874479 10 C 3.778230 2.485362 1.490054 2.541077 3.816463 11 C 4.311017 3.838729 2.567529 1.505476 2.478729 12 H 3.401831 3.875471 3.415350 2.163955 1.089820 13 H 2.161756 3.404753 3.900856 3.420071 2.156466 14 H 4.783190 4.418272 3.231784 2.161821 2.839546 15 S 5.173064 4.050931 2.773679 3.073706 4.456448 16 O 5.130809 4.307150 2.901363 2.472118 3.735023 17 O 5.323541 4.342354 3.231090 3.406430 4.597650 18 H 4.821723 4.518040 3.344900 2.177549 2.759412 19 H 4.012038 2.640611 2.153391 3.398888 4.546940 6 7 8 9 10 6 C 0.000000 7 H 4.774581 0.000000 8 H 2.161237 5.022493 0.000000 9 H 3.402683 3.019272 2.476297 0.000000 10 C 4.301364 1.109593 4.640724 2.672806 0.000000 11 C 3.778622 3.514724 5.399540 4.726405 3.048568 12 H 2.150850 5.177219 4.300899 4.964270 4.700576 13 H 1.088265 5.839340 2.490809 4.301298 5.389525 14 H 4.139473 4.376689 5.846144 5.313923 3.714993 15 S 5.339589 2.401668 6.140010 4.395144 1.822848 16 O 4.901626 2.916627 6.196825 4.960817 2.629006 17 O 5.432178 3.572075 6.248955 4.712301 2.662856 18 H 4.101837 4.096126 5.888597 5.446699 3.875196 19 H 4.795342 1.773218 4.699096 2.420165 1.107729 11 12 13 14 15 11 C 0.000000 12 H 2.651499 0.000000 13 H 4.635041 2.477259 0.000000 14 H 1.111955 2.796242 4.894165 0.000000 15 S 2.672805 5.046314 6.387774 3.023407 0.000000 16 O 1.427254 4.051202 5.856369 2.059259 1.688391 17 O 3.071106 5.125444 6.412734 2.907268 1.463695 18 H 1.111127 2.619812 4.820249 1.814215 3.548834 19 H 4.031828 5.502420 5.860754 4.548375 2.418360 16 17 18 19 16 O 0.000000 17 O 2.583880 0.000000 18 H 1.985442 4.111163 0.000000 19 H 3.613828 2.895895 4.931437 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 6 0 -2.950581 -0.862031 0.134195 2 6 0 -1.712569 -1.443220 -0.132233 3 6 0 -0.555392 -0.649775 -0.258006 4 6 0 -0.659313 0.743229 -0.109745 5 6 0 -1.913235 1.319739 0.160571 6 6 0 -3.052902 0.526633 0.279759 7 1 0 0.812260 -1.488357 -1.668821 8 1 0 -3.837052 -1.486742 0.231004 9 1 0 -1.638758 -2.523987 -0.241941 10 6 0 0.730862 -1.332749 -0.573213 11 6 0 0.514506 1.683020 -0.183226 12 1 0 -1.995743 2.399751 0.280880 13 1 0 -4.018098 0.984140 0.488095 14 1 0 0.732954 2.111346 0.819401 15 16 0 2.197679 -0.388577 -0.044288 16 8 0 1.719535 1.100958 -0.679372 17 8 0 2.188601 -0.332953 1.418321 18 1 0 0.337221 2.508001 -0.906123 19 1 0 0.771017 -2.340046 -0.114077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1374060 0.7401511 0.6187061 Standard basis: VSTO-6G (5D, 7F) 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 343.2460285538 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000759 -0.000636 -0.000309 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780032228147E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000006828 0.000017439 -0.000009758 2 6 0.000020208 -0.000010986 0.000024841 3 6 0.000143042 -0.000022789 0.000184132 4 6 -0.000092036 0.000122470 -0.000222124 5 6 0.000030252 -0.000005365 -0.000004240 6 6 -0.000020167 -0.000000755 0.000011302 7 1 -0.000007907 -0.000019411 0.000014403 8 1 -0.000000454 0.000001202 -0.000003430 9 1 -0.000002612 0.000005549 -0.000002879 10 6 -0.000071901 -0.000163229 -0.000055293 11 6 0.000028055 -0.000014909 0.000108260 12 1 0.000010181 -0.000001554 -0.000001375 13 1 -0.000001661 -0.000000242 0.000001096 14 1 -0.000018006 -0.000007151 0.000030971 15 16 0.000034026 0.000345250 0.000063333 16 8 -0.000028383 -0.000234206 -0.000155861 17 8 0.000005217 -0.000008858 0.000032137 18 1 -0.000018112 0.000000190 0.000000134 19 1 -0.000002914 -0.000002645 -0.000015649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345250 RMS 0.000082354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245447 RMS 0.000039052 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 DE= -1.11D-05 DEPred=-8.65D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 1.1927D+00 2.2492D-01 Trust test= 1.28D+00 RLast= 7.50D-02 DXMaxT set to 7.09D-01 ITU= 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00059 0.00435 0.00856 0.01173 0.01232 Eigenvalues --- 0.01661 0.01814 0.02287 0.02694 0.02778 Eigenvalues --- 0.03011 0.03598 0.03800 0.04387 0.04613 Eigenvalues --- 0.04885 0.06792 0.07695 0.08692 0.09135 Eigenvalues --- 0.09548 0.09875 0.10928 0.11051 0.11136 Eigenvalues --- 0.13277 0.14988 0.15199 0.15394 0.15789 Eigenvalues --- 0.16363 0.19491 0.21733 0.24645 0.24931 Eigenvalues --- 0.25424 0.25722 0.26362 0.26471 0.27452 Eigenvalues --- 0.27924 0.28135 0.34211 0.36802 0.40370 Eigenvalues --- 0.48473 0.50232 0.52835 0.53210 0.53692 Eigenvalues --- 0.68790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.25142399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40723 -0.32572 -0.03086 -0.10044 0.04980 Iteration 1 RMS(Cart)= 0.00900117 RMS(Int)= 0.00005223 Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00000 0.00000 0.00000 0.00000 2.63306 R2 2.64565 0.00000 0.00001 -0.00004 -0.00003 2.64562 R3 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R4 2.66206 0.00000 0.00011 0.00000 0.00011 2.66217 R5 2.05758 -0.00001 0.00002 -0.00002 0.00000 2.05758 R6 2.65454 0.00014 -0.00011 0.00026 0.00014 2.65468 R7 2.81579 0.00012 0.00049 0.00008 0.00053 2.81633 R8 2.65757 0.00002 0.00000 0.00003 0.00003 2.65760 R9 2.84494 -0.00005 -0.00034 -0.00005 -0.00036 2.84458 R10 2.63348 -0.00001 -0.00004 0.00000 -0.00003 2.63345 R11 2.05946 0.00000 0.00001 0.00002 0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05653 R13 2.09683 0.00001 -0.00002 -0.00002 -0.00004 2.09678 R14 3.44468 0.00007 -0.00003 0.00031 0.00023 3.44492 R15 2.09331 0.00000 0.00026 0.00012 0.00038 2.09368 R16 2.10129 -0.00003 0.00015 -0.00012 0.00004 2.10133 R17 2.69712 -0.00008 0.00008 -0.00033 -0.00021 2.69691 R18 2.09973 0.00000 0.00015 -0.00011 0.00004 2.09976 R19 3.19060 -0.00025 -0.00075 -0.00134 -0.00206 3.18853 R20 2.76598 -0.00003 0.00024 0.00001 0.00026 2.76624 A1 2.09272 0.00002 0.00000 0.00000 0.00000 2.09272 A2 2.09565 -0.00001 0.00000 0.00000 0.00000 2.09565 A3 2.09481 -0.00001 0.00000 0.00000 0.00000 2.09481 A4 2.10831 -0.00002 0.00014 0.00001 0.00014 2.10845 A5 2.08693 0.00001 -0.00009 0.00001 -0.00008 2.08686 A6 2.08794 0.00001 -0.00005 -0.00002 -0.00006 2.08788 A7 2.08100 0.00000 -0.00025 0.00002 -0.00021 2.08079 A8 2.05988 0.00004 -0.00088 -0.00034 -0.00117 2.05871 A9 2.14209 -0.00005 0.00114 0.00033 0.00140 2.14349 A10 2.08607 -0.00003 0.00020 -0.00013 0.00005 2.08612 A11 2.16061 -0.00001 -0.00011 0.00007 -0.00003 2.16058 A12 2.03608 0.00003 -0.00011 0.00013 0.00002 2.03610 A13 2.10867 -0.00001 0.00000 0.00006 0.00006 2.10873 A14 2.08860 0.00001 0.00002 0.00004 0.00006 2.08866 A15 2.08591 -0.00001 -0.00002 -0.00010 -0.00012 2.08580 A16 2.08960 0.00003 -0.00008 0.00004 -0.00004 2.08956 A17 2.09638 -0.00001 0.00003 0.00000 0.00003 2.09641 A18 2.09721 -0.00001 0.00004 -0.00003 0.00001 2.09722 A19 1.91397 0.00000 -0.00033 0.00007 -0.00025 1.91372 A20 1.97777 -0.00004 0.00194 0.00096 0.00279 1.98056 A21 1.93950 0.00003 -0.00092 -0.00034 -0.00122 1.93828 A22 1.87561 -0.00002 0.00003 0.00006 0.00011 1.87572 A23 1.85363 -0.00001 0.00003 -0.00012 -0.00009 1.85354 A24 1.89818 0.00004 -0.00084 -0.00068 -0.00148 1.89670 A25 1.92797 0.00000 -0.00006 0.00003 -0.00004 1.92793 A26 2.00500 0.00003 -0.00147 0.00006 -0.00134 2.00366 A27 1.95071 0.00001 0.00046 0.00028 0.00072 1.95143 A28 1.88039 -0.00004 0.00070 -0.00012 0.00054 1.88093 A29 1.90919 0.00000 0.00005 -0.00005 0.00001 1.90920 A30 1.78375 -0.00001 0.00040 -0.00023 0.00016 1.78391 A31 1.69102 0.00006 0.00197 0.00104 0.00298 1.69400 A32 1.88036 -0.00003 -0.00190 -0.00015 -0.00205 1.87831 A33 1.91834 -0.00002 0.00002 -0.00054 -0.00051 1.91783 A34 2.05797 0.00006 -0.00098 0.00052 -0.00038 2.05759 D1 0.00006 0.00000 0.00097 -0.00052 0.00046 0.00052 D2 3.13892 0.00000 0.00068 -0.00051 0.00018 3.13910 D3 -3.13949 0.00000 0.00075 -0.00032 0.00042 -3.13907 D4 -0.00064 0.00000 0.00046 -0.00031 0.00015 -0.00049 D5 -0.00299 -0.00001 -0.00043 0.00082 0.00039 -0.00260 D6 -3.14137 0.00000 -0.00046 0.00058 0.00012 -3.14125 D7 3.13657 0.00000 -0.00021 0.00062 0.00042 3.13699 D8 -0.00181 0.00000 -0.00024 0.00039 0.00015 -0.00166 D9 0.00156 0.00001 -0.00031 -0.00062 -0.00092 0.00063 D10 -3.11839 -0.00001 -0.00055 -0.00138 -0.00191 -3.12030 D11 -3.13730 0.00001 -0.00002 -0.00063 -0.00065 -3.13794 D12 0.02595 -0.00001 -0.00025 -0.00139 -0.00163 0.02431 D13 -0.00026 -0.00001 -0.00088 0.00144 0.00055 0.00029 D14 3.10906 0.00000 -0.00217 0.00410 0.00193 3.11099 D15 3.11861 0.00001 -0.00067 0.00223 0.00155 3.12017 D16 -0.05526 0.00003 -0.00196 0.00489 0.00294 -0.05232 D17 1.46395 0.00000 -0.01033 -0.00654 -0.01687 1.44708 D18 -2.72362 -0.00005 -0.00926 -0.00578 -0.01505 -2.73867 D19 -0.58008 -0.00001 -0.00963 -0.00623 -0.01587 -0.59596 D20 -1.65519 -0.00003 -0.01056 -0.00732 -0.01787 -1.67306 D21 0.44043 -0.00007 -0.00948 -0.00657 -0.01606 0.42438 D22 2.58397 -0.00003 -0.00985 -0.00702 -0.01688 2.56709 D23 -0.00268 0.00001 0.00143 -0.00115 0.00028 -0.00240 D24 3.13638 0.00001 0.00088 -0.00071 0.00018 3.13656 D25 -3.11426 -0.00001 0.00262 -0.00363 -0.00100 -3.11526 D26 0.02481 -0.00001 0.00207 -0.00318 -0.00111 0.02370 D27 -1.92241 0.00000 0.01233 -0.00123 0.01108 -1.91133 D28 0.20877 -0.00004 0.01210 -0.00132 0.01078 0.21954 D29 2.23072 -0.00002 0.01198 -0.00139 0.01060 2.24132 D30 1.18776 0.00001 0.01109 0.00136 0.01242 1.20018 D31 -2.96426 -0.00002 0.01086 0.00127 0.01212 -2.95213 D32 -0.94230 0.00000 0.01074 0.00120 0.01194 -0.93035 D33 0.00432 0.00000 -0.00077 0.00002 -0.00076 0.00356 D34 -3.14049 0.00000 -0.00074 0.00025 -0.00049 -3.14098 D35 -3.13476 0.00000 -0.00022 -0.00043 -0.00065 -3.13540 D36 0.00362 0.00000 -0.00019 -0.00019 -0.00038 0.00324 D37 -0.82784 0.00006 0.00979 0.00446 0.01426 -0.81357 D38 1.15319 0.00004 0.01010 0.00425 0.01435 1.16754 D39 1.28949 0.00002 0.01060 0.00519 0.01579 1.30528 D40 -3.01267 0.00001 0.01091 0.00498 0.01588 -2.99679 D41 -2.99406 0.00002 0.01024 0.00474 0.01500 -2.97906 D42 -1.01303 0.00001 0.01055 0.00453 0.01509 -0.99794 D43 -0.82289 0.00001 -0.00965 -0.00018 -0.00986 -0.83275 D44 1.33382 0.00000 -0.01022 -0.00019 -0.01043 1.32338 D45 -2.93876 -0.00002 -0.00972 -0.00040 -0.01014 -2.94890 D46 1.06710 -0.00001 -0.00050 -0.00139 -0.00191 1.06519 D47 -0.88285 0.00001 0.00071 -0.00153 -0.00083 -0.88367 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.038288 0.001800 NO RMS Displacement 0.009000 0.001200 NO Predicted change in Energy=-2.351473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000546 0.357941 0.115901 2 6 0 -1.262924 -0.009397 0.577310 3 6 0 -2.351353 0.880356 0.486438 4 6 0 -2.152923 2.151221 -0.078345 5 6 0 -0.875113 2.511743 -0.542053 6 6 0 0.195864 1.625354 -0.445426 7 1 0 -3.698739 0.601765 2.120828 8 1 0 0.831796 -0.340065 0.189887 9 1 0 -1.410051 -0.997332 1.010763 10 6 0 -3.666851 0.432260 1.024745 11 6 0 -3.248981 3.166741 -0.260734 12 1 0 -0.719572 3.495313 -0.984925 13 1 0 1.180313 1.915724 -0.807187 14 1 0 -3.494298 3.284538 -1.338896 15 16 0 -5.087688 1.309755 0.293685 16 8 0 -4.461066 2.870278 0.431866 17 8 0 -5.166061 0.927857 -1.117275 18 1 0 -2.971032 4.154978 0.164447 19 1 0 -3.807724 -0.656580 0.876126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393354 0.000000 3 C 2.436496 1.408757 0.000000 4 C 2.808258 2.426984 1.404796 0.000000 5 C 2.415913 2.785591 2.428683 1.406342 0.000000 6 C 1.400000 2.417946 2.812776 2.434766 1.393562 7 H 4.213765 2.947739 2.136420 3.102696 4.325715 8 H 1.088797 2.155758 3.421960 3.897051 3.403247 9 H 2.150406 1.088826 2.164874 3.413415 3.874403 10 C 3.778004 2.484779 1.490335 2.542364 3.817448 11 C 4.310864 3.838567 2.567404 1.505288 2.478591 12 H 3.401753 3.875410 3.415497 2.164016 1.089834 13 H 2.161760 3.404751 3.901041 3.420107 2.156459 14 H 4.784110 4.415981 3.227733 2.161639 2.844697 15 S 5.178473 4.055790 2.776521 3.075600 4.459711 16 O 5.129124 4.306019 2.900630 2.470805 3.733111 17 O 5.341168 4.357125 3.239866 3.413941 4.609968 18 H 4.821166 4.519968 3.348258 2.177910 2.755402 19 H 4.012705 2.642753 2.152915 3.396046 4.544195 6 7 8 9 10 6 C 0.000000 7 H 4.775074 0.000000 8 H 2.161228 5.014113 0.000000 9 H 3.402635 3.004572 2.476230 0.000000 10 C 4.301796 1.109570 4.640184 2.671531 0.000000 11 C 3.778485 3.528912 5.399398 4.726296 3.050322 12 H 2.150774 5.185919 4.300820 4.964211 4.701864 13 H 1.088267 5.839941 2.490824 4.301258 5.389957 14 H 4.143486 4.382779 5.847223 5.310310 3.708378 15 S 5.344325 2.401849 6.145973 4.400213 1.822971 16 O 4.899640 2.929144 6.195099 4.960063 2.631770 17 O 5.448681 3.569969 6.268221 4.726787 2.661109 18 H 4.098802 4.120959 5.887917 5.449699 3.883672 19 H 4.794000 1.773300 4.700666 2.425506 1.107928 11 12 13 14 15 11 C 0.000000 12 H 2.651475 0.000000 13 H 4.634901 2.477147 0.000000 14 H 1.111976 2.805142 4.899832 0.000000 15 S 2.671445 5.048955 6.392727 3.017280 0.000000 16 O 1.427142 4.049289 5.854193 2.059575 1.687300 17 O 3.069440 5.136205 6.430280 2.897905 1.463831 18 H 1.111147 2.612525 4.815808 1.814254 3.548553 19 H 4.027708 5.498946 5.859249 4.531773 2.417441 16 17 18 19 16 O 0.000000 17 O 2.582607 0.000000 18 H 1.985489 4.107953 0.000000 19 H 3.614270 2.886030 4.935345 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 6 0 -2.953881 -0.861332 0.132035 2 6 0 -1.715390 -1.443463 -0.130064 3 6 0 -0.557066 -0.651002 -0.252082 4 6 0 -0.660777 0.742274 -0.105528 5 6 0 -1.915292 1.319766 0.159979 6 6 0 -3.055781 0.527468 0.276440 7 1 0 0.807230 -1.510560 -1.653564 8 1 0 -3.841068 -1.485420 0.226336 9 1 0 -1.642024 -2.524334 -0.239044 10 6 0 0.729529 -1.337091 -0.560396 11 6 0 0.513419 1.681397 -0.177654 12 1 0 -1.997683 2.399967 0.278791 13 1 0 -4.021320 0.985733 0.481509 14 1 0 0.737149 2.101916 0.827133 15 16 0 2.199550 -0.386837 -0.051201 16 8 0 1.714558 1.100260 -0.683896 17 8 0 2.204282 -0.327891 1.411435 18 1 0 0.334301 2.512020 -0.893635 19 1 0 0.771325 -2.336978 -0.085018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424491 0.7387712 0.6173321 Standard basis: VSTO-6G (5D, 7F) 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 343.1939796449 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000783 -0.000597 -0.000149 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780068805646E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000016043 0.000010723 0.000009738 2 6 0.000024967 -0.000005469 -0.000005268 3 6 -0.000012713 0.000008810 0.000092942 4 6 0.000010139 0.000028985 -0.000042470 5 6 0.000028847 -0.000029081 -0.000025065 6 6 -0.000009879 0.000000768 0.000010740 7 1 -0.000010641 -0.000004094 -0.000003651 8 1 -0.000001740 0.000002283 0.000000335 9 1 -0.000002128 0.000002044 -0.000002000 10 6 0.000022560 -0.000056583 -0.000014908 11 6 0.000018585 0.000012792 -0.000025826 12 1 -0.000001358 -0.000003138 0.000002616 13 1 -0.000001300 -0.000001209 0.000002702 14 1 -0.000007249 0.000029729 0.000008773 15 16 -0.000010739 -0.000005556 0.000031996 16 8 0.000007969 0.000026916 -0.000008821 17 8 -0.000038024 0.000012427 -0.000022454 18 1 -0.000023517 -0.000035695 0.000000459 19 1 0.000022266 0.000005345 -0.000009837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092942 RMS 0.000022241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060377 RMS 0.000016300 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.66D-06 DEPred=-2.35D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 1.1927D+00 1.9349D-01 Trust test= 1.56D+00 RLast= 6.45D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00036 0.00336 0.00875 0.01180 0.01232 Eigenvalues --- 0.01688 0.01805 0.02288 0.02694 0.02780 Eigenvalues --- 0.03025 0.03595 0.03794 0.04383 0.04639 Eigenvalues --- 0.05042 0.06805 0.07793 0.08677 0.09118 Eigenvalues --- 0.09687 0.10403 0.10928 0.11052 0.11162 Eigenvalues --- 0.13207 0.15097 0.15194 0.15762 0.15868 Eigenvalues --- 0.16376 0.19496 0.22221 0.24664 0.25054 Eigenvalues --- 0.25427 0.26317 0.26462 0.26712 0.27664 Eigenvalues --- 0.27964 0.28141 0.34299 0.38144 0.40374 Eigenvalues --- 0.48449 0.50222 0.52988 0.53351 0.53760 Eigenvalues --- 0.68785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.24013004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32684 -0.23570 -0.05297 -0.01081 -0.02735 Iteration 1 RMS(Cart)= 0.00817636 RMS(Int)= 0.00008394 Iteration 2 RMS(Cart)= 0.00004835 RMS(Int)= 0.00007472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 -0.00003 -0.00009 -0.00009 2.63296 R2 2.64562 -0.00001 -0.00007 0.00008 0.00005 2.64567 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66217 0.00000 0.00010 0.00013 0.00021 2.66237 R5 2.05758 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65468 0.00004 0.00010 -0.00017 -0.00014 2.65454 R7 2.81633 -0.00001 0.00024 -0.00007 0.00018 2.81651 R8 2.65760 0.00002 0.00000 0.00008 0.00006 2.65767 R9 2.84458 0.00003 -0.00003 -0.00004 -0.00010 2.84448 R10 2.63345 -0.00001 -0.00002 -0.00008 -0.00008 2.63337 R11 2.05949 0.00000 0.00001 0.00000 0.00001 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09678 0.00000 0.00000 0.00002 0.00003 2.09681 R14 3.44492 0.00004 -0.00009 -0.00004 -0.00010 3.44481 R15 2.09368 -0.00001 0.00024 0.00005 0.00029 2.09398 R16 2.10133 0.00000 0.00005 -0.00009 -0.00004 2.10129 R17 2.69691 0.00002 0.00005 -0.00004 -0.00001 2.69690 R18 2.09976 -0.00004 0.00000 -0.00008 -0.00007 2.09969 R19 3.18853 0.00003 -0.00037 0.00030 -0.00005 3.18849 R20 2.76624 0.00002 0.00022 0.00001 0.00023 2.76647 A1 2.09272 0.00001 -0.00001 -0.00002 -0.00001 2.09271 A2 2.09565 0.00000 0.00000 0.00003 0.00003 2.09568 A3 2.09481 0.00000 0.00001 -0.00002 -0.00002 2.09480 A4 2.10845 0.00000 0.00014 0.00005 0.00014 2.10859 A5 2.08686 0.00000 -0.00009 0.00001 -0.00006 2.08680 A6 2.08788 0.00000 -0.00004 -0.00006 -0.00008 2.08779 A7 2.08079 0.00000 -0.00019 -0.00005 -0.00022 2.08057 A8 2.05871 -0.00002 -0.00099 -0.00023 -0.00104 2.05767 A9 2.14349 0.00002 0.00119 0.00030 0.00127 2.14476 A10 2.08612 -0.00002 0.00004 0.00003 0.00012 2.08624 A11 2.16058 -0.00001 0.00003 -0.00017 -0.00040 2.16018 A12 2.03610 0.00003 -0.00007 0.00015 0.00029 2.03639 A13 2.10873 0.00000 0.00007 0.00002 0.00005 2.10877 A14 2.08866 0.00000 -0.00002 -0.00008 -0.00008 2.08858 A15 2.08580 0.00000 -0.00005 0.00006 0.00003 2.08583 A16 2.08956 0.00001 -0.00005 -0.00003 -0.00008 2.08948 A17 2.09641 0.00000 0.00003 -0.00001 0.00001 2.09642 A18 2.09722 0.00000 0.00002 0.00005 0.00007 2.09728 A19 1.91372 0.00000 -0.00032 0.00007 -0.00020 1.91353 A20 1.98056 0.00001 0.00209 0.00068 0.00257 1.98313 A21 1.93828 -0.00001 -0.00090 -0.00043 -0.00126 1.93702 A22 1.87572 -0.00002 -0.00005 -0.00050 -0.00052 1.87519 A23 1.85354 0.00000 -0.00001 -0.00001 -0.00004 1.85350 A24 1.89670 0.00002 -0.00093 0.00015 -0.00069 1.89601 A25 1.92793 0.00004 -0.00004 0.00063 0.00064 1.92857 A26 2.00366 -0.00001 -0.00101 -0.00048 -0.00180 2.00185 A27 1.95143 0.00000 0.00040 -0.00018 0.00031 1.95174 A28 1.88093 0.00000 0.00067 0.00053 0.00129 1.88222 A29 1.90920 -0.00001 0.00002 -0.00016 -0.00016 1.90904 A30 1.78391 -0.00001 0.00000 -0.00040 -0.00029 1.78362 A31 1.69400 -0.00001 0.00192 -0.00027 0.00143 1.69543 A32 1.87831 0.00006 -0.00107 0.00072 -0.00037 1.87794 A33 1.91783 -0.00002 -0.00076 -0.00022 -0.00092 1.91691 A34 2.05759 0.00002 -0.00107 -0.00040 -0.00170 2.05589 D1 0.00052 -0.00001 0.00047 -0.00056 -0.00009 0.00043 D2 3.13910 0.00000 0.00028 -0.00042 -0.00014 3.13896 D3 -3.13907 0.00000 0.00038 -0.00041 -0.00003 -3.13910 D4 -0.00049 0.00000 0.00019 -0.00027 -0.00008 -0.00057 D5 -0.00260 0.00000 0.00001 0.00044 0.00044 -0.00216 D6 -3.14125 0.00000 -0.00011 0.00038 0.00027 -3.14098 D7 3.13699 0.00000 0.00010 0.00029 0.00038 3.13737 D8 -0.00166 0.00000 -0.00003 0.00023 0.00020 -0.00146 D9 0.00063 0.00001 -0.00046 -0.00007 -0.00052 0.00011 D10 -3.12030 0.00000 -0.00069 -0.00046 -0.00114 -3.12144 D11 -3.13794 0.00000 -0.00027 -0.00021 -0.00047 -3.13842 D12 0.02431 -0.00001 -0.00049 -0.00059 -0.00109 0.02322 D13 0.00029 0.00000 -0.00002 0.00081 0.00078 0.00107 D14 3.11099 0.00001 -0.00056 0.00160 0.00101 3.11200 D15 3.12017 0.00001 0.00019 0.00121 0.00139 3.12156 D16 -0.05232 0.00002 -0.00035 0.00200 0.00163 -0.05069 D17 1.44708 0.00000 -0.01102 -0.00291 -0.01392 1.43316 D18 -2.73867 -0.00002 -0.00992 -0.00305 -0.01302 -2.75170 D19 -0.59596 0.00000 -0.01027 -0.00269 -0.01300 -0.60895 D20 -1.67306 -0.00001 -0.01124 -0.00331 -0.01454 -1.68760 D21 0.42438 -0.00003 -0.01014 -0.00345 -0.01364 0.41073 D22 2.56709 0.00000 -0.01049 -0.00308 -0.01362 2.55348 D23 -0.00240 -0.00001 0.00050 -0.00094 -0.00043 -0.00283 D24 3.13656 0.00000 0.00032 -0.00057 -0.00026 3.13630 D25 -3.11526 -0.00001 0.00100 -0.00166 -0.00064 -3.11590 D26 0.02370 -0.00001 0.00082 -0.00130 -0.00047 0.02323 D27 -1.91133 -0.00001 0.01089 0.00051 0.01145 -1.89988 D28 0.21954 0.00001 0.01100 0.00135 0.01234 0.23189 D29 2.24132 -0.00002 0.01062 0.00039 0.01098 2.25231 D30 1.20018 0.00000 0.01037 0.00127 0.01168 1.21185 D31 -2.95213 0.00001 0.01048 0.00212 0.01257 -2.93956 D32 -0.93035 -0.00002 0.01010 0.00116 0.01121 -0.91914 D33 0.00356 0.00001 -0.00050 0.00031 -0.00018 0.00338 D34 -3.14098 0.00001 -0.00037 0.00037 -0.00001 -3.14099 D35 -3.13540 0.00000 -0.00031 -0.00005 -0.00035 -3.13576 D36 0.00324 0.00000 -0.00019 0.00000 -0.00018 0.00306 D37 -0.81357 0.00003 0.00942 0.00202 0.01147 -0.80210 D38 1.16754 0.00002 0.00908 0.00187 0.01094 1.17848 D39 1.30528 0.00001 0.01030 0.00219 0.01248 1.31776 D40 -2.99679 0.00000 0.00996 0.00204 0.01196 -2.98484 D41 -2.97906 0.00002 0.00980 0.00199 0.01182 -2.96724 D42 -0.99794 0.00001 0.00946 0.00184 0.01129 -0.98665 D43 -0.83275 -0.00003 -0.00970 -0.00278 -0.01241 -0.84517 D44 1.32338 0.00001 -0.00994 -0.00188 -0.01183 1.31155 D45 -2.94890 -0.00001 -0.00966 -0.00203 -0.01164 -2.96054 D46 1.06519 0.00001 0.00014 0.00100 0.00099 1.06618 D47 -0.88367 -0.00004 0.00067 0.00038 0.00102 -0.88265 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.032660 0.001800 NO RMS Displacement 0.008175 0.001200 NO Predicted change in Energy=-1.124627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001334 0.359642 0.119922 2 6 0 -1.261608 -0.008310 0.579144 3 6 0 -2.350891 0.880228 0.484983 4 6 0 -2.152253 2.150728 -0.080370 5 6 0 -0.873885 2.511832 -0.542183 6 6 0 0.197674 1.626533 -0.442673 7 1 0 -3.695981 0.585691 2.118404 8 1 0 0.834206 -0.337452 0.196514 9 1 0 -1.408650 -0.995883 1.013464 10 6 0 -3.666799 0.429409 1.020269 11 6 0 -3.248903 3.165143 -0.264899 12 1 0 -0.718425 3.495125 -0.985708 13 1 0 1.182531 1.917317 -0.802979 14 1 0 -3.501492 3.273888 -1.342310 15 16 0 -5.089347 1.316318 0.304187 16 8 0 -4.455256 2.874016 0.439854 17 8 0 -5.181424 0.938784 -1.107248 18 1 0 -2.968270 4.156966 0.149942 19 1 0 -3.809511 -0.657525 0.858843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.436646 1.408867 0.000000 4 C 2.808210 2.426861 1.404724 0.000000 5 C 2.415846 2.785466 2.428734 1.406376 0.000000 6 C 1.400026 2.417917 2.812953 2.434790 1.393519 7 H 4.208939 2.940805 2.136371 3.109186 4.330470 8 H 1.088799 2.155730 3.422105 3.897004 3.403185 9 H 2.150331 1.088833 2.164927 3.413295 3.874284 10 C 3.777657 2.484177 1.490431 2.543265 3.818130 11 C 4.310795 3.838301 2.567018 1.505234 2.478793 12 H 3.401723 3.875289 3.415488 2.164001 1.089838 13 H 2.161787 3.404720 3.901214 3.420151 2.156457 14 H 4.785471 4.413829 3.223738 2.162042 2.850483 15 S 5.183070 4.059782 2.778849 3.077441 4.462703 16 O 5.126951 4.304254 2.899238 2.469333 3.731193 17 O 5.357455 4.371025 3.248160 3.420404 4.620462 18 H 4.820696 4.521773 3.351181 2.178053 2.751718 19 H 4.012876 2.644149 2.152215 3.393362 4.541542 6 7 8 9 10 6 C 0.000000 7 H 4.775250 0.000000 8 H 2.161242 5.006840 0.000000 9 H 3.402599 2.992349 2.476154 0.000000 10 C 4.302030 1.109583 4.639579 2.670345 0.000000 11 C 3.778600 3.540280 5.399338 4.725979 3.051317 12 H 2.150758 5.192894 4.300809 4.964096 4.702708 13 H 1.088264 5.840170 2.490843 4.301212 5.390187 14 H 4.148127 4.386430 5.848763 5.306657 3.701374 15 S 5.348516 2.401388 6.151018 4.404189 1.822916 16 O 4.897431 2.937765 6.192831 4.958524 2.633373 17 O 5.463456 3.568759 6.286205 4.740694 2.660804 18 H 4.096033 4.142271 5.887341 5.452517 3.891027 19 H 4.792536 1.773406 4.701620 2.429512 1.108084 11 12 13 14 15 11 C 0.000000 12 H 2.651749 0.000000 13 H 4.635106 2.477197 0.000000 14 H 1.111954 2.814528 4.906244 0.000000 15 S 2.670064 5.051335 6.397146 3.010700 0.000000 16 O 1.427137 4.047457 5.851885 2.060503 1.687276 17 O 3.066082 5.144707 6.445931 2.886198 1.463954 18 H 1.111108 2.605674 4.811781 1.814102 3.548526 19 H 4.023663 5.495605 5.857640 4.516189 2.416957 16 17 18 19 16 O 0.000000 17 O 2.581854 0.000000 18 H 1.985229 4.103080 0.000000 19 H 3.614460 2.880253 4.938577 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 6 0 -2.956834 -0.860560 0.130096 2 6 0 -1.717896 -1.443613 -0.127543 3 6 0 -0.558508 -0.652043 -0.246463 4 6 0 -0.662061 0.741383 -0.101929 5 6 0 -1.917033 1.319868 0.159402 6 6 0 -3.058333 0.528429 0.273217 7 1 0 0.802975 -1.529391 -1.639554 8 1 0 -3.844718 -1.484018 0.221985 9 1 0 -1.644884 -2.524627 -0.235403 10 6 0 0.728171 -1.340895 -0.548661 11 6 0 0.512995 1.679474 -0.172353 12 1 0 -1.999069 2.400248 0.276857 13 1 0 -4.024200 0.987427 0.475060 14 1 0 0.742482 2.092397 0.834261 15 16 0 2.201078 -0.386028 -0.056931 16 8 0 1.709465 1.098726 -0.689956 17 8 0 2.218562 -0.321114 1.405478 18 1 0 0.332167 2.515600 -0.881404 19 1 0 0.770782 -2.334342 -0.059686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471127 0.7375224 0.6161814 Standard basis: VSTO-6G (5D, 7F) 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 343.1514478370 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000908 -0.000550 -0.000111 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780080197971E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000011095 0.000013236 0.000003798 2 6 0.000015688 -0.000002589 0.000001333 3 6 -0.000024344 -0.000022139 0.000044655 4 6 0.000038921 0.000024410 -0.000067965 5 6 0.000017833 -0.000018359 -0.000010999 6 6 -0.000006271 -0.000005473 0.000011269 7 1 -0.000000399 -0.000001575 -0.000001762 8 1 -0.000001382 0.000001893 0.000000076 9 1 -0.000000559 0.000001933 -0.000001613 10 6 0.000027884 -0.000053887 0.000001177 11 6 0.000020684 0.000052007 0.000034860 12 1 -0.000001082 -0.000003042 0.000002690 13 1 -0.000001228 -0.000001269 0.000002205 14 1 -0.000006440 0.000003866 0.000015346 15 16 -0.000042525 -0.000046053 0.000038416 16 8 -0.000017238 0.000045506 -0.000052746 17 8 -0.000008623 0.000016102 -0.000008033 18 1 -0.000007228 -0.000010207 -0.000008291 19 1 0.000007404 0.000005640 -0.000004415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067965 RMS 0.000023320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059569 RMS 0.000013781 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.14D-06 DEPred=-1.12D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.1927D+00 1.7031D-01 Trust test= 1.01D+00 RLast= 5.68D-02 DXMaxT set to 7.09D-01 ITU= 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00037 0.00302 0.00884 0.01181 0.01232 Eigenvalues --- 0.01707 0.01826 0.02288 0.02694 0.02779 Eigenvalues --- 0.03030 0.03581 0.03771 0.04372 0.04647 Eigenvalues --- 0.05213 0.06796 0.07755 0.08670 0.09122 Eigenvalues --- 0.09680 0.10254 0.10928 0.11052 0.11153 Eigenvalues --- 0.13156 0.15063 0.15177 0.15696 0.15776 Eigenvalues --- 0.16360 0.19477 0.22501 0.24705 0.25078 Eigenvalues --- 0.25429 0.26319 0.26458 0.26544 0.27539 Eigenvalues --- 0.27938 0.28138 0.34267 0.37295 0.40348 Eigenvalues --- 0.48541 0.49834 0.52837 0.53153 0.53693 Eigenvalues --- 0.68795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.66529235D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12144 0.17444 -0.41355 0.11514 0.00252 Iteration 1 RMS(Cart)= 0.00263176 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 -0.00003 -0.00003 -0.00006 2.63291 R2 2.64567 -0.00001 -0.00007 0.00004 -0.00002 2.64564 R3 2.05753 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66237 0.00000 0.00003 0.00006 0.00009 2.66246 R5 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65454 0.00006 0.00021 -0.00015 0.00006 2.65461 R7 2.81651 0.00000 0.00000 0.00003 0.00002 2.81653 R8 2.65767 0.00001 -0.00002 0.00004 0.00002 2.65768 R9 2.84448 0.00004 0.00008 -0.00009 0.00000 2.84448 R10 2.63337 -0.00001 0.00000 -0.00005 -0.00004 2.63333 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09681 0.00000 -0.00002 0.00000 -0.00002 2.09678 R14 3.44481 0.00004 0.00006 0.00002 0.00007 3.44489 R15 2.09398 -0.00001 0.00010 0.00000 0.00010 2.09407 R16 2.10129 -0.00001 -0.00004 0.00000 -0.00004 2.10125 R17 2.69690 0.00003 0.00010 -0.00005 0.00005 2.69695 R18 2.09969 -0.00001 -0.00007 0.00002 -0.00005 2.09964 R19 3.18849 0.00006 -0.00028 0.00014 -0.00013 3.18836 R20 2.76647 0.00000 0.00008 -0.00003 0.00005 2.76653 A1 2.09271 0.00001 0.00001 -0.00001 0.00000 2.09271 A2 2.09568 0.00000 -0.00001 0.00002 0.00001 2.09569 A3 2.09480 -0.00001 0.00000 -0.00001 -0.00001 2.09479 A4 2.10859 0.00000 0.00004 0.00004 0.00008 2.10867 A5 2.08680 0.00000 -0.00003 0.00000 -0.00003 2.08677 A6 2.08779 0.00000 -0.00001 -0.00003 -0.00005 2.08775 A7 2.08057 -0.00001 -0.00006 -0.00006 -0.00011 2.08046 A8 2.05767 -0.00002 -0.00046 -0.00006 -0.00051 2.05715 A9 2.14476 0.00003 0.00053 0.00012 0.00063 2.14539 A10 2.08624 -0.00001 -0.00006 0.00007 0.00001 2.08625 A11 2.16018 -0.00002 -0.00009 0.00002 -0.00007 2.16010 A12 2.03639 0.00003 0.00015 -0.00007 0.00009 2.03647 A13 2.10877 0.00000 0.00005 0.00000 0.00005 2.10882 A14 2.08858 0.00000 -0.00002 -0.00003 -0.00005 2.08853 A15 2.08583 0.00000 -0.00003 0.00004 0.00000 2.08583 A16 2.08948 0.00001 0.00000 -0.00003 -0.00003 2.08946 A17 2.09642 -0.00001 0.00000 0.00000 0.00000 2.09642 A18 2.09728 0.00000 0.00000 0.00003 0.00002 2.09731 A19 1.91353 0.00000 0.00000 0.00001 0.00001 1.91353 A20 1.98313 0.00000 0.00080 0.00011 0.00089 1.98401 A21 1.93702 0.00000 -0.00038 -0.00012 -0.00049 1.93653 A22 1.87519 0.00000 0.00004 -0.00015 -0.00011 1.87509 A23 1.85350 0.00000 -0.00001 0.00003 0.00002 1.85352 A24 1.89601 0.00001 -0.00049 0.00012 -0.00036 1.89566 A25 1.92857 0.00000 0.00001 0.00014 0.00015 1.92872 A26 2.00185 0.00000 -0.00025 0.00011 -0.00014 2.00171 A27 1.95174 0.00001 0.00026 -0.00019 0.00007 1.95180 A28 1.88222 -0.00001 0.00005 -0.00011 -0.00007 1.88216 A29 1.90904 0.00000 -0.00001 -0.00004 -0.00005 1.90899 A30 1.78362 0.00000 -0.00006 0.00008 0.00003 1.78364 A31 1.69543 0.00000 0.00104 0.00002 0.00104 1.69647 A32 1.87794 0.00002 -0.00032 0.00001 -0.00031 1.87763 A33 1.91691 -0.00002 -0.00047 0.00011 -0.00036 1.91655 A34 2.05589 0.00002 -0.00013 0.00050 0.00038 2.05626 D1 0.00043 0.00000 -0.00001 -0.00013 -0.00015 0.00028 D2 3.13896 0.00000 -0.00010 -0.00005 -0.00014 3.13881 D3 -3.13910 0.00000 0.00003 -0.00014 -0.00011 -3.13920 D4 -0.00057 0.00000 -0.00006 -0.00005 -0.00011 -0.00067 D5 -0.00216 0.00000 0.00026 -0.00001 0.00025 -0.00191 D6 -3.14098 0.00000 0.00016 0.00001 0.00016 -3.14082 D7 3.13737 0.00000 0.00022 -0.00001 0.00022 3.13758 D8 -0.00146 0.00000 0.00011 0.00001 0.00013 -0.00133 D9 0.00011 0.00000 -0.00035 0.00014 -0.00021 -0.00010 D10 -3.12144 0.00000 -0.00081 0.00031 -0.00050 -3.12194 D11 -3.13842 0.00000 -0.00027 0.00006 -0.00021 -3.13863 D12 0.02322 0.00000 -0.00073 0.00022 -0.00050 0.02272 D13 0.00107 0.00000 0.00047 -0.00002 0.00046 0.00152 D14 3.11200 0.00001 0.00084 0.00050 0.00133 3.11333 D15 3.12156 0.00000 0.00094 -0.00019 0.00075 3.12231 D16 -0.05069 0.00001 0.00130 0.00032 0.00162 -0.04907 D17 1.43316 0.00000 -0.00497 -0.00015 -0.00512 1.42804 D18 -2.75170 -0.00001 -0.00440 -0.00026 -0.00466 -2.75635 D19 -0.60895 0.00000 -0.00474 -0.00011 -0.00485 -0.61381 D20 -1.68760 0.00000 -0.00544 0.00003 -0.00541 -1.69301 D21 0.41073 -0.00001 -0.00486 -0.00009 -0.00495 0.40578 D22 2.55348 0.00000 -0.00520 0.00006 -0.00515 2.54833 D23 -0.00283 0.00000 -0.00023 -0.00013 -0.00035 -0.00319 D24 3.13630 0.00000 -0.00015 -0.00003 -0.00018 3.13612 D25 -3.11590 -0.00001 -0.00057 -0.00060 -0.00117 -3.11706 D26 0.02323 0.00000 -0.00049 -0.00050 -0.00099 0.02224 D27 -1.89988 0.00000 0.00263 -0.00085 0.00178 -1.89810 D28 0.23189 -0.00001 0.00252 -0.00081 0.00170 0.23359 D29 2.25231 0.00000 0.00246 -0.00077 0.00169 2.25400 D30 1.21185 0.00001 0.00298 -0.00035 0.00263 1.21449 D31 -2.93956 -0.00001 0.00287 -0.00031 0.00256 -2.93701 D32 -0.91914 0.00000 0.00281 -0.00027 0.00254 -0.91660 D33 0.00338 0.00000 -0.00014 0.00014 0.00000 0.00337 D34 -3.14099 0.00000 -0.00003 0.00012 0.00009 -3.14090 D35 -3.13576 0.00000 -0.00022 0.00004 -0.00018 -3.13594 D36 0.00306 0.00000 -0.00011 0.00002 -0.00009 0.00297 D37 -0.80210 0.00002 0.00425 0.00040 0.00465 -0.79745 D38 1.17848 0.00000 0.00407 0.00052 0.00459 1.18308 D39 1.31776 0.00001 0.00478 0.00037 0.00515 1.32291 D40 -2.98484 -0.00001 0.00460 0.00049 0.00509 -2.97975 D41 -2.96724 0.00002 0.00455 0.00039 0.00494 -2.96230 D42 -0.98665 0.00000 0.00437 0.00051 0.00488 -0.98177 D43 -0.84517 0.00002 -0.00218 0.00098 -0.00120 -0.84637 D44 1.31155 0.00001 -0.00231 0.00115 -0.00116 1.31039 D45 -2.96054 0.00000 -0.00232 0.00109 -0.00123 -2.96177 D46 1.06618 -0.00001 -0.00097 -0.00077 -0.00175 1.06443 D47 -0.88265 -0.00003 -0.00095 -0.00082 -0.00177 -0.88442 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011709 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-2.598124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001977 0.360300 0.121497 2 6 0 -1.261156 -0.007767 0.580010 3 6 0 -2.350782 0.880274 0.484439 4 6 0 -2.152056 2.150558 -0.081448 5 6 0 -0.873511 2.511645 -0.542815 6 6 0 0.198258 1.626785 -0.442000 7 1 0 -3.695024 0.579888 2.117499 8 1 0 0.835064 -0.336404 0.199302 9 1 0 -1.408146 -0.995093 1.014914 10 6 0 -3.666743 0.428346 1.018690 11 6 0 -3.248631 3.165055 -0.265974 12 1 0 -0.718086 3.494697 -0.986882 13 1 0 1.183250 1.917605 -0.801903 14 1 0 -3.502938 3.272227 -1.343117 15 16 0 -5.090054 1.318275 0.307788 16 8 0 -4.453983 2.875291 0.441109 17 8 0 -5.187288 0.941204 -1.103456 18 1 0 -2.967128 4.157441 0.146854 19 1 0 -3.809973 -0.657877 0.852647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.436714 1.408914 0.000000 4 C 2.808214 2.426849 1.404757 0.000000 5 C 2.415798 2.785399 2.428776 1.406386 0.000000 6 C 1.400014 2.417882 2.813036 2.434812 1.393496 7 H 4.207144 2.938184 2.136377 3.111772 4.332424 8 H 1.088800 2.155709 3.422167 3.897010 3.403139 9 H 2.150286 1.088834 2.164941 3.413288 3.874219 10 C 3.777445 2.483845 1.490442 2.543737 3.818453 11 C 4.310828 3.838300 2.566997 1.505234 2.478867 12 H 3.401682 3.875220 3.415507 2.163975 1.089836 13 H 2.161775 3.404682 3.901296 3.420174 2.156450 14 H 4.786318 4.413883 3.223175 2.162135 2.851815 15 S 5.184708 4.061151 2.779686 3.078316 4.463955 16 O 5.126686 4.304122 2.899211 2.469245 3.730968 17 O 5.363434 4.375971 3.251290 3.423401 4.624854 18 H 4.820219 4.521828 3.351667 2.178083 2.750912 19 H 4.012757 2.644512 2.151912 3.392422 4.540484 6 7 8 9 10 6 C 0.000000 7 H 4.775424 0.000000 8 H 2.161227 5.004076 0.000000 9 H 3.402554 2.987653 2.476104 0.000000 10 C 4.302105 1.109571 4.639236 2.669729 0.000000 11 C 3.778664 3.544474 5.399376 4.725980 3.052008 12 H 2.150739 5.195715 4.300772 4.964029 4.703127 13 H 1.088263 5.840373 2.490823 4.301159 5.390258 14 H 4.149499 4.388787 5.849746 5.306456 3.700354 15 S 5.350103 2.401328 6.152784 4.405467 1.822956 16 O 4.897142 2.941969 6.192534 4.958452 2.634557 17 O 5.469155 3.568186 6.292710 4.745382 2.660560 18 H 4.095197 4.148755 5.886770 5.452757 3.893034 19 H 4.791837 1.773451 4.701763 2.430806 1.108136 11 12 13 14 15 11 C 0.000000 12 H 2.651798 0.000000 13 H 4.635183 2.477199 0.000000 14 H 1.111933 2.816344 4.907980 0.000000 15 S 2.670325 5.052434 6.398824 3.010374 0.000000 16 O 1.427166 4.047190 5.851550 2.060463 1.687205 17 O 3.066803 5.148561 6.451981 2.885852 1.463983 18 H 1.111081 2.604377 4.810680 1.814031 3.548744 19 H 4.022589 5.494315 5.856869 4.512357 2.416744 16 17 18 19 16 O 0.000000 17 O 2.581494 0.000000 18 H 1.985254 4.103239 0.000000 19 H 3.614885 2.877568 4.939213 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 6 0 -2.957827 -0.860542 0.129193 2 6 0 -1.718674 -1.443676 -0.127055 3 6 0 -0.558989 -0.652261 -0.244661 4 6 0 -0.662682 0.741220 -0.100445 5 6 0 -1.917876 1.319743 0.159784 6 6 0 -3.059347 0.528423 0.272415 7 1 0 0.801467 -1.535867 -1.634807 8 1 0 -3.845888 -1.483915 0.219961 9 1 0 -1.645661 -2.524697 -0.234862 10 6 0 0.727682 -1.342057 -0.544789 11 6 0 0.512337 1.679334 -0.171187 12 1 0 -1.999930 2.400131 0.277142 13 1 0 -4.025378 0.987478 0.473331 14 1 0 0.743158 2.091173 0.835543 15 16 0 2.201654 -0.385678 -0.059079 16 8 0 1.708119 1.098907 -0.690814 17 8 0 2.223955 -0.319861 1.403253 18 1 0 0.330820 2.516239 -0.879102 19 1 0 0.770599 -2.333156 -0.050981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1484316 0.7370316 0.6156907 Standard basis: VSTO-6G (5D, 7F) 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 343.1256242501 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 -0.000196 -0.000066 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082618940E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000000144 0.000000368 0.000002070 2 6 0.000000938 -0.000000287 -0.000000664 3 6 -0.000003821 0.000002450 0.000000141 4 6 0.000003826 -0.000006718 0.000011287 5 6 -0.000000417 -0.000003073 -0.000004314 6 6 0.000000954 -0.000000066 0.000000508 7 1 0.000001794 0.000000356 -0.000000194 8 1 -0.000000086 0.000000074 0.000000155 9 1 0.000000173 -0.000000214 -0.000000182 10 6 0.000010667 -0.000000893 0.000000776 11 6 -0.000019130 -0.000005557 -0.000006052 12 1 -0.000000113 -0.000000037 0.000000149 13 1 -0.000000005 0.000000017 0.000000299 14 1 0.000003718 0.000003518 0.000000889 15 16 -0.000002896 -0.000014450 -0.000008093 16 8 0.000017108 0.000026555 0.000001695 17 8 -0.000005503 0.000004205 -0.000000416 18 1 -0.000007292 -0.000006386 0.000001801 19 1 0.000000228 0.000000137 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026555 RMS 0.000006284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015610 RMS 0.000003545 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.42D-07 DEPred=-2.60D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.86D-02 DXMaxT set to 7.09D-01 ITU= 0 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00031 0.00345 0.00892 0.01173 0.01232 Eigenvalues --- 0.01737 0.01816 0.02292 0.02693 0.02780 Eigenvalues --- 0.03017 0.03582 0.03809 0.04322 0.04611 Eigenvalues --- 0.05215 0.06783 0.07717 0.08681 0.09125 Eigenvalues --- 0.09688 0.10538 0.10929 0.11052 0.11149 Eigenvalues --- 0.13165 0.14978 0.15175 0.15422 0.15775 Eigenvalues --- 0.16358 0.19424 0.22157 0.24648 0.25119 Eigenvalues --- 0.25425 0.25653 0.26359 0.26471 0.27411 Eigenvalues --- 0.27912 0.28134 0.34315 0.37334 0.40351 Eigenvalues --- 0.48615 0.49685 0.52799 0.53117 0.53681 Eigenvalues --- 0.68800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.04681647D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96929 0.15726 -0.14875 0.01262 0.00958 Iteration 1 RMS(Cart)= 0.00072725 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00000 -0.00001 0.00000 -0.00001 2.63290 R2 2.64564 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66246 0.00000 0.00002 0.00000 0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65461 -0.00001 -0.00001 -0.00002 -0.00002 2.65458 R7 2.81653 -0.00001 -0.00001 0.00000 -0.00001 2.81652 R8 2.65768 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84448 0.00001 0.00001 0.00001 0.00003 2.84451 R10 2.63333 0.00000 -0.00001 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09678 0.00000 0.00000 0.00000 0.00001 2.09679 R14 3.44489 0.00001 -0.00002 0.00005 0.00003 3.44491 R15 2.09407 0.00000 0.00002 0.00000 0.00002 2.09409 R16 2.10125 0.00000 -0.00001 0.00000 -0.00001 2.10124 R17 2.69695 -0.00002 0.00002 -0.00007 -0.00006 2.69690 R18 2.09964 -0.00001 -0.00001 0.00000 -0.00001 2.09963 R19 3.18836 0.00001 0.00007 0.00005 0.00012 3.18847 R20 2.76653 0.00000 0.00002 -0.00001 0.00001 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10867 0.00000 0.00001 0.00000 0.00001 2.10868 A5 2.08677 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08775 0.00000 -0.00001 0.00000 0.00000 2.08774 A7 2.08046 0.00000 -0.00002 0.00001 -0.00001 2.08045 A8 2.05715 0.00000 -0.00009 0.00001 -0.00008 2.05708 A9 2.14539 0.00000 0.00011 -0.00002 0.00009 2.14548 A10 2.08625 0.00000 0.00001 0.00000 0.00001 2.08626 A11 2.16010 0.00000 -0.00005 0.00001 -0.00004 2.16007 A12 2.03647 0.00000 0.00004 -0.00001 0.00003 2.03650 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08853 0.00000 -0.00001 0.00000 -0.00001 2.08852 A15 2.08583 0.00000 0.00001 0.00000 0.00000 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00001 0.00000 0.00001 2.09731 A19 1.91353 0.00000 -0.00001 -0.00004 -0.00005 1.91349 A20 1.98401 0.00000 0.00021 0.00001 0.00021 1.98423 A21 1.93653 0.00000 -0.00011 0.00003 -0.00007 1.93645 A22 1.87509 0.00000 -0.00006 0.00002 -0.00003 1.87505 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.89566 0.00000 -0.00004 -0.00003 -0.00007 1.89558 A25 1.92872 0.00000 0.00008 -0.00005 0.00003 1.92875 A26 2.00171 0.00000 -0.00016 0.00004 -0.00013 2.00159 A27 1.95180 0.00000 0.00002 0.00000 0.00002 1.95183 A28 1.88216 0.00000 0.00013 0.00005 0.00019 1.88234 A29 1.90899 0.00000 -0.00002 -0.00001 -0.00003 1.90896 A30 1.78364 -0.00001 -0.00005 -0.00003 -0.00008 1.78356 A31 1.69647 0.00000 0.00009 0.00004 0.00012 1.69660 A32 1.87763 0.00001 0.00004 0.00000 0.00004 1.87767 A33 1.91655 0.00000 -0.00011 -0.00005 -0.00016 1.91639 A34 2.05626 -0.00001 -0.00020 -0.00005 -0.00025 2.05601 D1 0.00028 0.00000 -0.00003 -0.00001 -0.00004 0.00024 D2 3.13881 0.00000 -0.00003 -0.00001 -0.00004 3.13877 D3 -3.13920 0.00000 -0.00002 -0.00001 -0.00003 -3.13923 D4 -0.00067 0.00000 -0.00002 -0.00001 -0.00003 -0.00070 D5 -0.00191 0.00000 0.00005 0.00001 0.00005 -0.00185 D6 -3.14082 0.00000 0.00003 0.00001 0.00004 -3.14078 D7 3.13758 0.00000 0.00004 0.00000 0.00004 3.13762 D8 -0.00133 0.00000 0.00002 0.00000 0.00002 -0.00131 D9 -0.00010 0.00000 -0.00004 -0.00001 -0.00005 -0.00015 D10 -3.12194 0.00000 -0.00010 0.00006 -0.00004 -3.12197 D11 -3.13863 0.00000 -0.00004 -0.00001 -0.00005 -3.13868 D12 0.02272 0.00000 -0.00010 0.00006 -0.00004 0.02268 D13 0.00152 0.00000 0.00009 0.00004 0.00013 0.00165 D14 3.11333 0.00000 0.00005 0.00004 0.00010 3.11342 D15 3.12231 0.00000 0.00015 -0.00004 0.00011 3.12242 D16 -0.04907 0.00000 0.00011 -0.00003 0.00008 -0.04899 D17 1.42804 0.00000 -0.00109 -0.00014 -0.00123 1.42681 D18 -2.75635 0.00000 -0.00103 -0.00013 -0.00116 -2.75751 D19 -0.61381 0.00000 -0.00101 -0.00014 -0.00116 -0.61496 D20 -1.69301 0.00000 -0.00115 -0.00007 -0.00121 -1.69422 D21 0.40578 0.00000 -0.00109 -0.00005 -0.00115 0.40464 D22 2.54833 0.00000 -0.00107 -0.00007 -0.00114 2.54719 D23 -0.00319 0.00000 -0.00007 -0.00005 -0.00012 -0.00330 D24 3.13612 0.00000 -0.00004 -0.00002 -0.00007 3.13606 D25 -3.11706 0.00000 -0.00004 -0.00005 -0.00009 -3.11715 D26 0.02224 0.00000 -0.00001 -0.00003 -0.00003 0.02221 D27 -1.89810 0.00000 0.00097 0.00005 0.00102 -1.89708 D28 0.23359 0.00001 0.00108 0.00011 0.00119 0.23478 D29 2.25400 0.00000 0.00093 0.00009 0.00102 2.25502 D30 1.21449 0.00000 0.00093 0.00005 0.00099 1.21547 D31 -2.93701 0.00001 0.00105 0.00011 0.00116 -2.93585 D32 -0.91660 0.00000 0.00089 0.00010 0.00099 -0.91561 D33 0.00337 0.00000 0.00000 0.00002 0.00003 0.00340 D34 -3.14090 0.00000 0.00002 0.00003 0.00004 -3.14086 D35 -3.13594 0.00000 -0.00002 0.00000 -0.00003 -3.13596 D36 0.00297 0.00000 -0.00001 0.00000 -0.00001 0.00296 D37 -0.79745 0.00000 0.00088 0.00006 0.00094 -0.79651 D38 1.18308 0.00000 0.00081 0.00002 0.00083 1.18391 D39 1.32291 0.00000 0.00096 0.00004 0.00100 1.32391 D40 -2.97975 0.00000 0.00088 0.00000 0.00088 -2.97886 D41 -2.96230 0.00000 0.00091 0.00004 0.00094 -2.96136 D42 -0.98177 0.00000 0.00083 0.00000 0.00083 -0.98094 D43 -0.84637 0.00000 -0.00112 -0.00005 -0.00117 -0.84754 D44 1.31039 0.00000 -0.00103 -0.00004 -0.00107 1.30932 D45 -2.96177 0.00000 -0.00102 -0.00005 -0.00107 -2.96284 D46 1.06443 0.00000 0.00017 -0.00004 0.00013 1.06456 D47 -0.88442 -0.00001 0.00012 -0.00004 0.00008 -0.88434 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002785 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.045327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002157 0.360453 0.121872 2 6 0 -1.261029 -0.007698 0.580156 3 6 0 -2.350739 0.880224 0.484281 4 6 0 -2.152008 2.150487 -0.081621 5 6 0 -0.873425 2.511630 -0.542846 6 6 0 0.198414 1.626890 -0.441747 7 1 0 -3.694723 0.578510 2.117266 8 1 0 0.835306 -0.336148 0.199934 9 1 0 -1.408005 -0.995000 1.015119 10 6 0 -3.666721 0.428084 1.018292 11 6 0 -3.248666 3.164881 -0.266334 12 1 0 -0.718022 3.494653 -0.986984 13 1 0 1.183442 1.917765 -0.801507 14 1 0 -3.503580 3.271247 -1.343407 15 16 0 -5.090185 1.318841 0.308700 16 8 0 -4.453463 2.875673 0.441862 17 8 0 -5.188613 0.942329 -1.102616 18 1 0 -2.966933 4.157584 0.145559 19 1 0 -3.810158 -0.657957 0.851173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404744 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400016 2.417878 2.813044 2.434816 1.393494 7 H 4.206670 2.937552 2.136343 3.112263 4.332766 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483792 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875208 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.786435 4.413684 3.222806 2.162164 2.852302 15 S 5.185109 4.061505 2.779888 3.078452 4.464183 16 O 5.126527 4.304020 2.899148 2.469134 3.730797 17 O 5.364890 4.377236 3.252020 3.423894 4.625677 18 H 4.820193 4.522007 3.351942 2.178107 2.750607 19 H 4.012828 2.644683 2.151864 3.392186 4.540261 6 7 8 9 10 6 C 0.000000 7 H 4.775370 0.000000 8 H 2.161228 5.003391 0.000000 9 H 3.402550 2.986593 2.476097 0.000000 10 C 4.302106 1.109574 4.639182 2.669640 0.000000 11 C 3.778697 3.545395 5.399393 4.725967 3.052064 12 H 2.150738 5.196249 4.300772 4.964018 4.703169 13 H 1.088262 5.840319 2.490825 4.301154 5.390259 14 H 4.149899 4.389035 5.849883 5.306123 3.699705 15 S 5.350452 2.401315 6.153232 4.405830 1.822970 16 O 4.896956 2.942723 6.192366 4.958381 2.634753 17 O 5.470414 3.568152 6.294343 4.746688 2.660612 18 H 4.094967 4.150551 5.886731 5.453027 3.893653 19 H 4.791745 1.773463 4.701916 2.431217 1.108147 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635223 2.477204 0.000000 14 H 1.111927 2.817140 4.908537 0.000000 15 S 2.670153 5.052599 6.399191 3.009761 0.000000 16 O 1.427136 4.047006 5.851345 2.060569 1.687267 17 O 3.066350 5.149166 6.453311 2.884645 1.463988 18 H 1.111075 2.603791 4.810335 1.814002 3.548700 19 H 4.022212 5.494024 5.856768 4.510966 2.416708 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 1.985161 4.102641 0.000000 19 H 3.614957 2.877212 4.939469 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 6 0 -2.958118 -0.860414 0.129007 2 6 0 -1.718938 -1.443678 -0.126795 3 6 0 -0.559135 -0.652377 -0.244120 4 6 0 -0.662766 0.741121 -0.100137 5 6 0 -1.917976 1.319774 0.159738 6 6 0 -3.059553 0.528571 0.272108 7 1 0 0.801005 -1.537524 -1.633543 8 1 0 -3.846266 -1.483697 0.219535 9 1 0 -1.645990 -2.524716 -0.234470 10 6 0 0.727516 -1.342428 -0.543730 11 6 0 0.512380 1.679109 -0.170738 12 1 0 -1.999961 2.400179 0.276976 13 1 0 -4.025600 0.987729 0.472711 14 1 0 0.743680 2.090280 0.836149 15 16 0 2.201768 -0.385674 -0.059561 16 8 0 1.707698 1.098750 -0.691425 17 8 0 2.225192 -0.319136 1.402727 18 1 0 0.330737 2.516502 -0.878032 19 1 0 0.770528 -2.332957 -0.048763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488473 0.7369226 0.6155926 Standard basis: VSTO-6G (5D, 7F) 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 343.1219868277 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000048 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082707142E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 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 6 -0.000000026 -0.000000269 0.000000211 2 6 0.000000149 -0.000000206 -0.000000667 3 6 -0.000000431 -0.000000175 0.000000308 4 6 -0.000000112 -0.000000323 0.000000844 5 6 0.000000295 0.000000093 0.000000155 6 6 -0.000000024 0.000000360 -0.000000059 7 1 -0.000000689 0.000000429 -0.000000657 8 1 0.000000009 0.000000038 0.000000088 9 1 -0.000000015 0.000000021 0.000000082 10 6 -0.000000872 0.000001880 -0.000001723 11 6 0.000003400 0.000003345 -0.000001433 12 1 -0.000000054 -0.000000027 -0.000000061 13 1 -0.000000008 0.000000001 -0.000000032 14 1 -0.000000534 -0.000000307 0.000000382 15 16 -0.000001898 -0.000003783 0.000002394 16 8 -0.000000119 -0.000001730 0.000000049 17 8 -0.000000005 0.000000218 0.000000102 18 1 0.000000600 0.000000315 -0.000000228 19 1 0.000000334 0.000000121 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003783 RMS 0.000001052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003422 RMS 0.000000766 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -8.82D-09 DEPred=-1.05D-08 R= 8.44D-01 Trust test= 8.44D-01 RLast= 4.90D-03 DXMaxT set to 7.09D-01 ITU= 0 0 1 1 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00342 0.00914 0.01166 0.01232 Eigenvalues --- 0.01750 0.01810 0.02305 0.02692 0.02778 Eigenvalues --- 0.03005 0.03565 0.03833 0.04313 0.04587 Eigenvalues --- 0.05457 0.06777 0.07698 0.08686 0.09126 Eigenvalues --- 0.09745 0.10605 0.10929 0.11051 0.11139 Eigenvalues --- 0.13480 0.14917 0.15221 0.15438 0.15814 Eigenvalues --- 0.16366 0.19537 0.21382 0.24596 0.25202 Eigenvalues --- 0.25375 0.25456 0.26359 0.26471 0.27423 Eigenvalues --- 0.27945 0.28134 0.34896 0.37193 0.40510 Eigenvalues --- 0.48654 0.49873 0.52787 0.53112 0.53679 Eigenvalues --- 0.68833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.36758781D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83573 0.17877 0.01009 -0.03631 0.01172 Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R14 3.44491 0.00000 -0.00001 -0.00001 -0.00001 3.44490 R15 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 R16 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69690 0.00000 0.00001 0.00000 0.00001 2.69690 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 R19 3.18847 0.00000 0.00000 0.00000 0.00001 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 -0.00001 0.00000 0.00000 2.05707 A9 2.14548 0.00000 0.00001 0.00000 0.00001 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.91349 0.00000 0.00001 -0.00001 0.00000 1.91348 A20 1.98423 0.00000 0.00001 0.00002 0.00003 1.98425 A21 1.93645 0.00000 -0.00001 0.00000 -0.00001 1.93645 A22 1.87505 0.00000 -0.00001 -0.00001 -0.00002 1.87503 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.89558 0.00000 0.00001 0.00000 0.00001 1.89559 A25 1.92875 0.00000 0.00001 -0.00001 0.00001 1.92875 A26 2.00159 0.00000 -0.00001 -0.00001 -0.00002 2.00157 A27 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.88234 0.00000 -0.00001 0.00000 0.00000 1.88234 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.78356 0.00000 0.00000 0.00000 0.00001 1.78357 A31 1.69660 0.00000 0.00000 0.00000 -0.00001 1.69659 A32 1.87767 0.00000 0.00000 0.00000 0.00001 1.87767 A33 1.91639 0.00000 0.00000 -0.00001 0.00000 1.91639 A34 2.05601 0.00000 0.00001 0.00001 0.00002 2.05603 D1 0.00024 0.00000 0.00000 0.00000 -0.00001 0.00024 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -3.13923 0.00000 0.00000 0.00000 -0.00001 -3.13924 D4 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D5 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D7 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D8 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D9 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D10 -3.12197 0.00000 -0.00001 0.00002 0.00001 -3.12196 D11 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13867 D12 0.02268 0.00000 -0.00001 0.00002 0.00001 0.02269 D13 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 D14 3.11342 0.00000 0.00001 -0.00002 -0.00001 3.11341 D15 3.12242 0.00000 0.00001 -0.00002 -0.00001 3.12241 D16 -0.04899 0.00000 0.00002 -0.00003 -0.00002 -0.04901 D17 1.42681 0.00000 -0.00002 -0.00002 -0.00003 1.42678 D18 -2.75751 0.00000 -0.00002 -0.00002 -0.00004 -2.75756 D19 -0.61496 0.00000 -0.00001 -0.00001 -0.00003 -0.61499 D20 -1.69422 0.00000 -0.00003 0.00000 -0.00003 -1.69425 D21 0.40464 0.00000 -0.00003 -0.00001 -0.00004 0.40460 D22 2.54719 0.00000 -0.00002 0.00000 -0.00002 2.54717 D23 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D24 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D25 -3.11715 0.00000 -0.00001 0.00001 0.00001 -3.11714 D26 0.02221 0.00000 -0.00001 0.00001 0.00000 0.02221 D27 -1.89708 0.00000 0.00001 0.00006 0.00007 -1.89701 D28 0.23478 0.00000 0.00001 0.00005 0.00006 0.23484 D29 2.25502 0.00000 0.00000 0.00006 0.00006 2.25508 D30 1.21547 0.00000 0.00002 0.00005 0.00007 1.21554 D31 -2.93585 0.00000 0.00001 0.00004 0.00005 -2.93579 D32 -0.91561 0.00000 0.00001 0.00004 0.00005 -0.91556 D33 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D34 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D35 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D36 0.00296 0.00000 0.00000 0.00000 0.00000 0.00297 D37 -0.79651 0.00000 0.00003 0.00003 0.00006 -0.79645 D38 1.18391 0.00000 0.00003 0.00002 0.00006 1.18396 D39 1.32391 0.00000 0.00003 0.00002 0.00006 1.32396 D40 -2.97886 0.00000 0.00004 0.00002 0.00005 -2.97881 D41 -2.96136 0.00000 0.00003 0.00002 0.00005 -2.96131 D42 -0.98094 0.00000 0.00004 0.00001 0.00004 -0.98090 D43 -0.84754 0.00000 -0.00002 -0.00003 -0.00004 -0.84758 D44 1.30932 0.00000 -0.00001 -0.00004 -0.00005 1.30927 D45 -2.96284 0.00000 -0.00001 -0.00004 -0.00005 -2.96289 D46 1.06456 0.00000 0.00000 -0.00001 -0.00001 1.06455 D47 -0.88434 0.00000 0.00000 -0.00001 -0.00002 -0.88435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.305363D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8618 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9269 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7627 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6831 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6634 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1671 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6348 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6879 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9506 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4325 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1987 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6089 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.509 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6825 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8314 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8502 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1904 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2078 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5825 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.801 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8006 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8383 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0401 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9534 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7724 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8759 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2997 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0946 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.386 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9016 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.807 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7503 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -157.9939 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2348 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0718 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1841 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9432 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6828 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5996 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2725 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6948 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4521 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2031 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6414 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2116 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4607 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1948 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6775 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1698 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6367 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8329 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8542 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6763 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6732 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2037 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5603 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 75.0185 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7582 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 60.9946 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002157 0.360453 0.121872 2 6 0 -1.261029 -0.007698 0.580156 3 6 0 -2.350739 0.880224 0.484281 4 6 0 -2.152008 2.150487 -0.081621 5 6 0 -0.873425 2.511630 -0.542846 6 6 0 0.198414 1.626890 -0.441747 7 1 0 -3.694723 0.578510 2.117266 8 1 0 0.835306 -0.336148 0.199934 9 1 0 -1.408005 -0.995000 1.015119 10 6 0 -3.666721 0.428084 1.018292 11 6 0 -3.248666 3.164881 -0.266334 12 1 0 -0.718022 3.494653 -0.986984 13 1 0 1.183442 1.917765 -0.801507 14 1 0 -3.503580 3.271247 -1.343407 15 16 0 -5.090185 1.318841 0.308700 16 8 0 -4.453463 2.875673 0.441862 17 8 0 -5.188613 0.942329 -1.102616 18 1 0 -2.966933 4.157584 0.145559 19 1 0 -3.810158 -0.657957 0.851173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404744 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400016 2.417878 2.813044 2.434816 1.393494 7 H 4.206670 2.937552 2.136343 3.112263 4.332766 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483792 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875208 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.786435 4.413684 3.222806 2.162164 2.852302 15 S 5.185109 4.061505 2.779888 3.078452 4.464183 16 O 5.126527 4.304020 2.899148 2.469134 3.730797 17 O 5.364890 4.377236 3.252020 3.423894 4.625677 18 H 4.820193 4.522007 3.351942 2.178107 2.750607 19 H 4.012828 2.644683 2.151864 3.392186 4.540261 6 7 8 9 10 6 C 0.000000 7 H 4.775370 0.000000 8 H 2.161228 5.003391 0.000000 9 H 3.402550 2.986593 2.476097 0.000000 10 C 4.302106 1.109574 4.639182 2.669640 0.000000 11 C 3.778697 3.545395 5.399393 4.725967 3.052064 12 H 2.150738 5.196249 4.300772 4.964018 4.703169 13 H 1.088262 5.840319 2.490825 4.301154 5.390259 14 H 4.149899 4.389035 5.849883 5.306123 3.699705 15 S 5.350452 2.401315 6.153232 4.405830 1.822970 16 O 4.896956 2.942723 6.192366 4.958381 2.634753 17 O 5.470414 3.568152 6.294343 4.746688 2.660612 18 H 4.094967 4.150551 5.886731 5.453027 3.893653 19 H 4.791745 1.773463 4.701916 2.431217 1.108147 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635223 2.477204 0.000000 14 H 1.111927 2.817140 4.908537 0.000000 15 S 2.670153 5.052599 6.399191 3.009761 0.000000 16 O 1.427136 4.047006 5.851345 2.060569 1.687267 17 O 3.066350 5.149166 6.453311 2.884645 1.463988 18 H 1.111075 2.603791 4.810335 1.814002 3.548700 19 H 4.022212 5.494024 5.856768 4.510966 2.416708 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 1.985161 4.102641 0.000000 19 H 3.614957 2.877212 4.939469 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 6 0 -2.958118 -0.860414 0.129007 2 6 0 -1.718938 -1.443678 -0.126795 3 6 0 -0.559135 -0.652377 -0.244120 4 6 0 -0.662766 0.741121 -0.100137 5 6 0 -1.917976 1.319774 0.159738 6 6 0 -3.059553 0.528571 0.272108 7 1 0 0.801005 -1.537524 -1.633543 8 1 0 -3.846266 -1.483697 0.219535 9 1 0 -1.645990 -2.524716 -0.234470 10 6 0 0.727516 -1.342428 -0.543730 11 6 0 0.512380 1.679109 -0.170738 12 1 0 -1.999961 2.400179 0.276976 13 1 0 -4.025600 0.987729 0.472711 14 1 0 0.743680 2.090280 0.836149 15 16 0 2.201768 -0.385674 -0.059561 16 8 0 1.707698 1.098750 -0.691425 17 8 0 2.225192 -0.319136 1.402727 18 1 0 0.330737 2.516502 -0.878032 19 1 0 0.770528 -2.332957 -0.048763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488473 0.7369226 0.6155926 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16875 -0.08300 0.39494 2 1PX 0.01644 0.10607 -0.03765 0.05667 0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01929 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22393 0.23065 6 1PX 0.02784 -0.00078 0.02544 0.14495 -0.14620 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01066 -0.00838 -0.02598 0.02453 9 3 C 1S 0.15950 0.36005 -0.04330 0.37760 -0.14114 10 1PX 0.05298 -0.10717 0.06752 0.08011 -0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03331 0.00315 13 4 C 1S 0.13477 0.37699 0.08382 -0.08708 -0.40042 14 1PX 0.04686 -0.08872 0.12518 0.08309 -0.03698 15 1PY -0.02768 -0.06022 0.06366 -0.18459 -0.07269 16 1PZ -0.00421 0.00773 -0.01762 -0.03348 -0.00506 17 5 C 1S 0.04278 0.35051 -0.06851 -0.31489 -0.17515 18 1PX 0.02222 0.02265 0.05803 0.03073 -0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02525 21 6 C 1S 0.02332 0.33001 -0.15139 -0.27942 0.21817 22 1PX 0.01519 0.11705 -0.02940 -0.05482 -0.04725 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00560 25 7 H 1S 0.07417 0.03834 0.00243 0.19828 -0.03806 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22074 0.08679 -0.01500 0.45338 -0.10457 29 1PX 0.04334 -0.08733 -0.00319 -0.09113 0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00091 -0.02278 0.00235 -0.01044 32 11 C 1S 0.15979 0.14895 0.36706 -0.17340 -0.25620 33 1PX 0.05354 -0.05720 0.13875 0.00996 0.20523 34 1PY -0.07905 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06322 -0.00164 -0.04562 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08984 38 14 H 1S 0.06370 0.05322 0.13145 -0.08098 -0.11105 39 15 S 1S 0.57490 -0.13887 -0.09915 0.05085 0.06385 40 1PX -0.13584 -0.02083 -0.06350 -0.10845 0.00648 41 1PY 0.07367 -0.00674 0.12814 -0.07535 0.11863 42 1PZ 0.20564 -0.10463 -0.20835 -0.14426 -0.06384 43 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 44 1D+1 0.01470 -0.00182 0.00189 0.00673 0.00253 45 1D-1 -0.00300 0.00013 -0.01004 -0.00016 -0.01585 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01173 48 16 O 1S 0.31773 0.03108 0.63198 -0.07075 0.41982 49 1PX -0.04866 -0.05271 -0.17327 0.04224 0.06533 50 1PY -0.10246 0.02505 0.02510 -0.06976 -0.07063 51 1PZ 0.11085 -0.00210 0.09454 -0.03233 0.02647 52 17 O 1S 0.47689 -0.21008 -0.35817 -0.24802 -0.06458 53 1PX -0.03151 -0.00183 -0.00814 -0.01973 0.00555 54 1PY -0.00257 0.00492 0.03218 -0.01376 0.02037 55 1PZ -0.27574 0.09664 0.13307 0.05797 0.00458 56 18 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 57 19 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24154 -0.07830 0.20995 2 1PX 0.10784 -0.12866 -0.00820 0.17042 -0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03354 0.02524 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX -0.04402 -0.14606 -0.23188 -0.05520 -0.21927 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02357 9 3 C 1S 0.09518 -0.20256 -0.15167 -0.24696 -0.13560 10 1PX -0.15673 0.17951 -0.01729 -0.10857 0.12449 11 1PY -0.02405 -0.10236 0.20916 -0.26028 0.11078 12 1PZ 0.02598 -0.03983 0.03573 -0.00274 -0.04648 13 4 C 1S 0.03930 -0.16139 0.23351 -0.15100 0.17305 14 1PX 0.12423 0.18606 0.04465 -0.16049 -0.14675 15 1PY -0.01199 0.16722 0.06164 0.30385 0.07639 16 1PZ -0.02026 -0.01271 0.01568 0.05688 -0.00954 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX 0.13414 -0.09448 0.22510 0.03825 0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00786 20 1PZ -0.01979 0.02020 -0.03306 0.01074 -0.05330 21 6 C 1S -0.30395 0.20405 -0.19990 -0.18957 -0.19939 22 1PX -0.04543 -0.12796 -0.01362 0.14635 0.07446 23 1PY -0.14226 -0.12137 -0.18579 0.18246 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00670 -0.03108 25 7 H 1S -0.13193 0.16040 -0.07205 0.05885 0.19163 26 8 H 1S 0.07444 0.17057 0.15003 -0.04169 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 28 10 C 1S -0.26759 0.31441 -0.13767 0.06770 0.23353 29 1PX -0.10363 0.08409 0.19902 0.10282 0.03270 30 1PY -0.01933 -0.06455 0.11161 -0.13227 -0.14136 31 1PZ 0.02039 -0.02009 0.01180 -0.01814 -0.11084 32 11 C 1S 0.26724 0.36152 0.00287 0.05394 -0.19462 33 1PX 0.02468 -0.00764 -0.20671 -0.02033 -0.03693 34 1PY 0.02920 0.09682 -0.06649 0.12562 -0.10098 35 1PZ -0.01279 0.00907 0.09354 0.02364 -0.12231 36 12 H 1S -0.13636 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12957 -0.11679 -0.17517 38 14 H 1S 0.11734 0.17854 0.01148 0.06190 -0.18261 39 15 S 1S -0.23112 0.01714 0.36661 0.12660 -0.26999 40 1PX 0.10937 -0.07922 -0.05869 0.00422 -0.01585 41 1PY 0.00998 -0.18427 0.05599 -0.02314 -0.07832 42 1PZ 0.17817 -0.00187 -0.13372 -0.03991 -0.01468 43 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 44 1D+1 -0.01157 0.00263 0.00681 0.00200 0.00784 45 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 46 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 48 16 O 1S -0.05567 -0.26160 -0.17264 0.02038 0.22707 49 1PX -0.13415 -0.17680 0.12974 0.05775 0.00498 50 1PY 0.18882 0.14538 -0.27959 -0.01303 0.07406 51 1PZ 0.02182 0.01934 0.03757 0.00463 -0.16486 52 17 O 1S 0.29070 -0.06046 -0.34085 -0.09745 0.30247 53 1PX 0.02054 -0.02327 -0.01833 0.00439 0.00854 54 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03456 55 1PZ -0.00463 0.00240 -0.09484 -0.03717 0.17967 56 18 H 1S 0.12794 0.19476 -0.03868 0.07555 -0.08693 57 19 H 1S -0.10371 0.16863 -0.11287 0.09998 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03272 0.00294 0.07374 -0.14169 -0.09298 2 1PX 0.24330 0.02479 0.11954 0.30311 -0.07661 3 1PY 0.12540 0.26025 -0.12046 0.07671 0.06917 4 1PZ -0.02825 0.02174 0.00223 -0.06596 0.08577 5 2 C 1S -0.03040 -0.06279 -0.06215 0.15452 0.05208 6 1PX -0.06116 0.15244 -0.19258 -0.13854 0.11587 7 1PY 0.23948 0.17705 0.07146 -0.09978 -0.23136 8 1PZ 0.03571 -0.01026 0.08631 -0.03119 0.07368 9 3 C 1S -0.07659 -0.01902 0.00055 -0.19548 -0.12549 10 1PX -0.18173 -0.12669 0.15680 -0.07452 -0.06235 11 1PY 0.09916 -0.17465 0.06665 0.10954 -0.01090 12 1PZ 0.04986 -0.00052 0.07458 -0.06753 0.22030 13 4 C 1S -0.06727 -0.03189 -0.10499 0.08025 0.18445 14 1PX -0.19626 -0.14084 0.04770 0.17809 -0.02000 15 1PY -0.12922 0.14328 -0.14385 0.05266 0.08508 16 1PZ -0.01036 0.09709 0.15915 -0.07074 0.18044 17 5 C 1S -0.01012 -0.07908 0.10513 -0.12601 -0.06167 18 1PX -0.00887 0.17094 -0.15471 -0.14221 0.17807 19 1PY -0.24563 -0.15306 0.00212 -0.21849 -0.17676 20 1PZ -0.03409 -0.01512 0.11389 -0.02142 0.04548 21 6 C 1S -0.05379 0.01536 -0.08217 0.14430 0.08694 22 1PX 0.27350 0.04999 0.25876 0.05907 -0.13656 23 1PY -0.09290 -0.24803 0.06119 0.10821 -0.02855 24 1PZ -0.05768 -0.02028 0.00883 -0.01678 0.07907 25 7 H 1S 0.01088 0.12470 -0.00986 0.19533 -0.18391 26 8 H 1S -0.19255 -0.11044 0.01830 -0.27641 -0.02793 27 9 H 1S -0.17130 -0.13563 -0.09585 0.14267 0.19529 28 10 C 1S 0.02310 0.06462 0.06721 0.01795 -0.00309 29 1PX 0.26119 -0.07559 -0.04934 0.19606 0.11353 30 1PY -0.07668 -0.21661 0.06325 -0.01944 -0.32556 31 1PZ 0.03148 -0.11427 0.04820 -0.26716 0.34285 32 11 C 1S 0.00086 0.08958 -0.00256 0.06091 -0.05587 33 1PX 0.22517 -0.08759 0.26004 -0.14945 0.02638 34 1PY 0.10783 0.25411 -0.12653 -0.19204 -0.25216 35 1PZ -0.15301 0.26915 0.39486 -0.01273 0.15411 36 12 H 1S -0.16355 -0.14487 0.06844 -0.21094 -0.16604 37 13 H 1S -0.21476 -0.09402 -0.17975 0.06742 0.13180 38 14 H 1S -0.03599 0.25322 0.23966 -0.04670 0.00192 39 15 S 1S 0.13968 -0.03118 -0.13672 -0.06130 -0.05877 40 1PX -0.01715 0.12624 -0.14330 -0.09195 -0.02794 41 1PY -0.27243 0.21301 0.10553 0.03518 -0.09375 42 1PZ 0.05153 -0.05891 0.02795 -0.16317 0.09619 43 1D 0 0.01174 -0.01152 -0.04005 -0.02420 -0.01034 44 1D+1 -0.00087 0.00124 -0.01259 0.01687 -0.02016 45 1D-1 0.02497 -0.01153 0.01899 -0.00526 -0.00945 46 1D+2 0.02427 -0.04087 -0.00847 -0.00942 -0.01163 47 1D-2 0.02974 -0.00831 -0.01016 -0.01163 0.00460 48 16 O 1S -0.01350 0.06312 -0.13125 -0.05574 0.05273 49 1PX -0.19500 0.38362 -0.07891 -0.09888 -0.06310 50 1PY 0.28477 -0.10578 -0.01695 -0.24659 0.06106 51 1PZ -0.03830 0.08483 0.38559 -0.03604 0.09953 52 17 O 1S -0.16622 0.08477 0.05990 0.22276 -0.06292 53 1PX -0.00812 0.07146 -0.10979 -0.02897 -0.05325 54 1PY -0.13163 0.12244 0.10586 0.04041 -0.08440 55 1PZ -0.13837 0.07703 0.11348 0.25301 -0.04333 56 18 H 1S 0.08584 0.06796 -0.26527 -0.05024 -0.23572 57 19 H 1S 0.06516 0.11506 0.00399 -0.04898 0.30590 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S 0.05475 -0.03962 0.01135 -0.04072 -0.00541 2 1PX 0.15714 0.03245 0.04978 -0.26223 -0.17570 3 1PY 0.15763 -0.25590 0.00778 0.07450 -0.17775 4 1PZ 0.04929 0.03156 -0.00452 0.03536 -0.13986 5 2 C 1S 0.00386 0.00896 0.05984 0.02164 -0.04170 6 1PX 0.02825 -0.13749 0.10250 0.23814 0.04718 7 1PY 0.18053 -0.01852 0.37313 -0.18004 0.09673 8 1PZ 0.11587 0.10397 0.01156 -0.07985 -0.12145 9 3 C 1S 0.02540 0.04757 0.02965 0.00666 0.00636 10 1PX 0.07630 -0.00594 -0.36421 -0.08644 -0.18937 11 1PY -0.19423 0.26565 0.01731 -0.07988 0.05585 12 1PZ 0.14645 0.15151 0.04925 -0.02764 -0.05472 13 4 C 1S -0.11164 0.03523 -0.01079 -0.04480 -0.01696 14 1PX 0.12697 -0.00129 0.05432 -0.31108 -0.12117 15 1PY 0.15322 -0.27677 -0.01596 0.01551 -0.08993 16 1PZ 0.04622 0.08449 0.03130 0.05756 -0.21259 17 5 C 1S 0.00311 -0.05617 -0.03448 0.05024 0.01209 18 1PX -0.03162 -0.10466 0.10404 0.21062 -0.09302 19 1PY 0.13005 -0.03885 0.39666 -0.11542 -0.08554 20 1PZ 0.05440 0.08729 0.04729 -0.04478 -0.20528 21 6 C 1S -0.01136 0.00303 -0.05744 -0.00887 -0.03669 22 1PX 0.10690 -0.09901 -0.33926 -0.05886 -0.01290 23 1PY -0.15493 0.26067 -0.00865 -0.11304 0.18085 24 1PZ 0.00673 0.09726 0.06899 -0.00675 -0.16829 25 7 H 1S -0.30525 -0.06001 0.12678 0.01868 -0.09872 26 8 H 1S -0.12492 0.06799 -0.02730 0.10859 0.17994 27 9 H 1S -0.13533 0.00515 -0.23200 0.15342 -0.07866 28 10 C 1S 0.00059 0.02615 -0.03039 -0.03389 -0.01454 29 1PX -0.00867 0.20624 0.25898 0.17394 0.07514 30 1PY 0.12259 -0.00710 -0.14192 0.33961 -0.29164 31 1PZ 0.43075 0.12783 -0.16201 -0.09794 0.18139 32 11 C 1S 0.02995 0.02618 -0.01931 -0.03002 0.03373 33 1PX -0.19025 -0.03199 0.06858 0.19701 0.03965 34 1PY 0.00627 0.34793 -0.14692 0.13074 0.09459 35 1PZ -0.12079 0.12850 0.09708 0.06226 -0.21057 36 12 H 1S 0.10142 -0.03745 0.26631 -0.07176 -0.06893 37 13 H 1S -0.12041 0.15841 0.19675 -0.00252 0.02249 38 14 H 1S -0.08365 0.18738 0.02461 0.09071 -0.09148 39 15 S 1S -0.03962 0.02812 0.02117 0.04188 -0.00759 40 1PX -0.23771 -0.01206 -0.02530 -0.27379 -0.11934 41 1PY -0.04548 -0.13390 -0.10272 -0.12489 0.22784 42 1PZ -0.11302 -0.13520 -0.06316 -0.14852 -0.03702 43 1D 0 -0.04045 -0.03160 -0.01527 -0.04634 -0.04461 44 1D+1 -0.02352 -0.00644 0.00736 -0.01908 -0.03095 45 1D-1 -0.04097 -0.02023 0.00087 0.00575 0.02735 46 1D+2 0.00521 -0.00467 -0.00793 0.01645 -0.03126 47 1D-2 0.00393 0.03983 -0.00216 0.01109 -0.01690 48 16 O 1S 0.02688 0.13612 -0.01927 -0.06036 -0.14738 49 1PX -0.03671 0.36468 -0.12689 -0.12683 -0.10481 50 1PY -0.22165 0.09979 -0.01970 0.00647 -0.19945 51 1PZ -0.20618 -0.20014 0.07614 0.06875 0.22098 52 17 O 1S 0.14511 0.12455 0.05673 0.13656 0.04446 53 1PX -0.20342 -0.01567 -0.00623 -0.25555 -0.17079 54 1PY -0.07117 -0.11815 -0.07588 -0.07643 0.30086 55 1PZ 0.24511 0.20511 0.09640 0.26300 0.11637 56 18 H 1S 0.09794 0.15164 -0.14017 0.00225 0.17266 57 19 H 1S 0.05404 0.06502 0.02342 -0.25375 0.24123 21 22 23 24 25 O O O O O Eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 1 1 C 1S 0.01661 -0.02117 0.00146 -0.01028 -0.00235 2 1PX -0.23392 0.17813 -0.05798 0.16924 -0.06880 3 1PY -0.10801 -0.06148 -0.29803 -0.16134 -0.00632 4 1PZ 0.29182 0.26633 -0.04688 -0.04033 -0.16271 5 2 C 1S -0.04124 0.02062 -0.01013 0.00509 0.02296 6 1PX 0.25943 -0.07923 0.03945 -0.16562 0.05778 7 1PY -0.01042 0.02232 0.27549 0.14826 0.05378 8 1PZ 0.18946 0.27458 -0.02757 0.05863 -0.09599 9 3 C 1S 0.03742 -0.03126 0.00382 0.00330 -0.00305 10 1PX -0.13705 0.06064 -0.08392 0.15840 -0.04151 11 1PY -0.06204 0.00233 -0.24966 -0.16776 -0.06969 12 1PZ 0.18385 0.15807 -0.05276 -0.01541 0.05097 13 4 C 1S -0.04707 0.01121 -0.00520 -0.00800 -0.00019 14 1PX 0.09704 -0.12337 0.00516 -0.23356 0.05357 15 1PY -0.05400 -0.00149 0.24357 0.16695 0.06797 16 1PZ 0.15185 0.16559 0.06099 0.02810 0.09730 17 5 C 1S 0.04158 -0.01935 -0.00738 0.00502 0.00362 18 1PX -0.14904 0.18895 -0.04377 0.21628 -0.02498 19 1PY -0.11629 -0.03442 -0.27572 -0.15435 -0.02479 20 1PZ 0.24587 0.20448 0.00438 -0.07703 -0.03256 21 6 C 1S -0.03198 0.00636 -0.00459 0.00436 0.00004 22 1PX 0.26944 -0.13474 0.03482 -0.20358 0.00265 23 1PY 0.03404 0.01470 0.30101 0.15517 0.03942 24 1PZ 0.22386 0.31817 0.02007 0.03075 -0.14680 25 7 H 1S 0.07215 0.11265 0.05326 -0.11176 -0.05594 26 8 H 1S 0.23269 -0.08433 0.18049 -0.04788 0.04077 27 9 H 1S -0.01510 -0.03277 -0.23120 -0.13912 -0.02477 28 10 C 1S -0.05466 0.04810 -0.01786 0.07793 0.05629 29 1PX 0.06049 -0.03711 -0.11419 -0.13435 0.17680 30 1PY -0.09925 0.04261 0.03581 0.18244 0.14166 31 1PZ -0.11301 -0.12761 -0.09824 0.15995 0.09706 32 11 C 1S 0.06964 -0.04670 0.03258 -0.01066 -0.00484 33 1PX -0.01887 0.01828 -0.13514 0.11622 -0.00352 34 1PY -0.06465 0.11037 -0.10200 -0.00663 -0.10411 35 1PZ -0.10574 -0.21377 0.12682 -0.05984 0.16495 36 12 H 1S -0.03834 -0.03083 -0.23326 -0.14864 -0.02520 37 13 H 1S -0.16571 0.15287 0.08018 0.21463 -0.01148 38 14 H 1S -0.05639 -0.13594 0.05798 -0.04203 0.11000 39 15 S 1S 0.11094 -0.08444 -0.09939 0.11570 0.04820 40 1PX 0.17668 -0.15157 -0.11447 0.15295 0.00092 41 1PY 0.00041 0.20631 -0.06108 -0.02263 -0.05057 42 1PZ -0.13584 0.09744 0.11336 -0.11751 -0.05931 43 1D 0 -0.01546 0.03502 0.07196 -0.07293 0.01351 44 1D+1 0.05749 -0.03658 -0.04244 0.08117 0.03580 45 1D-1 -0.01315 0.08358 -0.05175 -0.00772 0.17105 46 1D+2 0.00035 0.00946 -0.00060 0.01304 0.07040 47 1D-2 -0.02368 0.01104 -0.01914 -0.00456 0.08099 48 16 O 1S -0.06515 -0.05614 0.08622 -0.06928 0.04299 49 1PX -0.20559 -0.04210 -0.00905 -0.13929 -0.07791 50 1PY -0.19498 0.05043 -0.06482 -0.03409 0.19508 51 1PZ -0.07159 0.01267 -0.19484 0.18913 -0.44433 52 17 O 1S 0.06544 -0.05878 -0.06782 0.06846 0.01249 53 1PX 0.32795 -0.26675 -0.29555 0.48141 0.16411 54 1PY -0.00466 0.41243 -0.23185 -0.03247 0.65657 55 1PZ 0.11280 -0.15869 -0.19352 0.20816 -0.02757 56 18 H 1S 0.05387 0.14622 -0.09940 -0.00050 -0.16343 57 19 H 1S 0.00224 -0.05194 -0.07941 -0.03743 -0.03534 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S 0.00593 -0.00203 -0.00234 -0.01216 -0.00109 2 1PX -0.03922 0.03919 -0.07772 -0.03473 0.08377 3 1PY -0.04122 -0.02340 0.03867 0.00304 -0.04603 4 1PZ 0.09563 0.27798 -0.41920 0.03835 0.51490 5 2 C 1S 0.03088 0.00526 0.00603 0.03497 -0.00184 6 1PX 0.11887 0.10248 0.01872 0.05429 -0.07721 7 1PY 0.07097 -0.04944 -0.00224 0.02629 0.03817 8 1PZ 0.06734 0.55948 0.03050 -0.10124 -0.44372 9 3 C 1S -0.00617 -0.00271 -0.00334 -0.02587 -0.00149 10 1PX -0.06085 0.02701 0.06007 -0.10857 -0.01687 11 1PY -0.11493 -0.01990 -0.03649 0.03262 0.01133 12 1PZ 0.00676 0.25471 0.47443 -0.08455 -0.07426 13 4 C 1S 0.07188 -0.00915 -0.00273 -0.01922 -0.00113 14 1PX 0.20278 -0.04906 0.08380 -0.00573 0.08266 15 1PY 0.19675 0.01849 -0.04441 0.01643 -0.05136 16 1PZ -0.10144 -0.24583 0.48671 -0.08015 0.51428 17 5 C 1S -0.01553 0.00020 -0.00338 -0.01319 -0.00121 18 1PX -0.10807 -0.09048 -0.00048 -0.02035 -0.07697 19 1PY -0.03313 0.05377 -0.00473 -0.00449 0.04406 20 1PZ -0.02808 -0.55296 0.04286 0.06110 -0.46022 21 6 C 1S 0.01533 -0.00116 0.00072 -0.00014 0.00023 22 1PX 0.09858 -0.04875 -0.06440 0.03326 -0.00684 23 1PY 0.05108 0.02488 0.04003 -0.00702 0.00261 24 1PZ 0.02572 -0.29281 -0.42322 0.11345 -0.03982 25 7 H 1S -0.00477 0.06601 0.11842 -0.02971 -0.00819 26 8 H 1S 0.06426 0.00331 0.00483 0.02358 -0.00005 27 9 H 1S -0.04749 0.00319 0.00293 0.00869 -0.00039 28 10 C 1S 0.03106 0.01540 0.01701 0.12830 -0.01454 29 1PX 0.14531 0.03398 0.02746 0.32347 -0.03013 30 1PY 0.13347 0.04036 0.03909 0.19116 -0.02379 31 1PZ 0.01032 -0.06763 -0.12070 0.10308 -0.00751 32 11 C 1S -0.00102 0.00159 -0.00700 -0.02297 -0.01013 33 1PX -0.14815 0.00919 -0.05274 -0.11531 -0.02217 34 1PY -0.17796 0.00289 0.03800 0.08571 0.01117 35 1PZ -0.13826 0.09477 -0.15368 0.01161 -0.00585 36 12 H 1S -0.04336 0.00073 -0.00093 -0.00288 -0.00034 37 13 H 1S -0.04600 -0.00121 -0.00379 -0.01302 -0.00061 38 14 H 1S -0.21833 0.08681 -0.14810 -0.00788 -0.07384 39 15 S 1S 0.09207 -0.07609 -0.07314 -0.39556 0.02820 40 1PX 0.02042 -0.04077 -0.04122 -0.42209 -0.05084 41 1PY -0.06582 0.00558 0.05862 0.04948 -0.00239 42 1PZ -0.02988 0.03706 0.04737 0.23836 0.03876 43 1D 0 -0.08850 0.02801 0.00681 0.03486 -0.02212 44 1D+1 -0.03609 0.02727 0.02535 0.18469 0.00370 45 1D-1 0.07246 -0.00591 -0.02279 -0.01701 -0.00019 46 1D+2 -0.00480 0.00140 -0.01440 -0.02497 -0.00076 47 1D-2 0.06177 0.00158 -0.00706 0.05804 -0.00434 48 16 O 1S 0.01706 0.01642 -0.00781 0.06173 0.00511 49 1PX 0.40857 -0.01573 0.03137 0.09081 -0.01630 50 1PY 0.48327 -0.05349 -0.02455 -0.14353 0.01790 51 1PZ 0.41217 -0.05389 0.13897 0.14501 -0.00407 52 17 O 1S 0.02335 -0.00977 -0.00889 -0.03845 -0.01322 53 1PX -0.06071 0.05399 0.05408 0.43897 0.02359 54 1PY 0.08888 -0.01706 -0.09517 -0.03711 0.00380 55 1PZ 0.17607 -0.07784 -0.04315 -0.24071 0.03952 56 18 H 1S -0.02150 -0.05507 0.13174 0.05843 0.06213 57 19 H 1S -0.07883 -0.04591 -0.07264 -0.02246 0.00370 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04946 0.09008 1 1 C 1S -0.00046 -0.00403 0.00272 -0.00773 -0.00111 2 1PX -0.03326 -0.00775 -0.01747 -0.00113 0.06885 3 1PY 0.01889 0.00416 0.01025 0.00150 -0.03959 4 1PZ -0.19343 -0.00837 -0.11538 0.04666 0.41509 5 2 C 1S 0.00984 0.00552 -0.02769 0.03286 -0.00091 6 1PX -0.04324 0.00989 -0.03401 0.03361 -0.06831 7 1PY 0.03511 0.00768 -0.02002 0.02392 0.03163 8 1PZ -0.33077 0.02002 -0.00047 -0.00758 -0.39549 9 3 C 1S -0.00092 -0.06289 -0.00174 -0.00782 -0.00218 10 1PX 0.10081 -0.06208 -0.01233 0.00049 0.06510 11 1PY -0.05380 0.00625 -0.00171 0.03551 -0.04437 12 1PZ 0.55733 -0.00084 0.13391 -0.03686 0.39048 13 4 C 1S -0.00431 0.02045 0.01720 -0.03487 0.00861 14 1PX -0.03523 0.02325 -0.01491 -0.02960 -0.05404 15 1PY 0.02272 0.00303 -0.00058 0.00366 0.03251 16 1PZ -0.21325 -0.01375 -0.07721 0.00076 -0.37390 17 5 C 1S 0.00706 0.01642 -0.02351 0.00003 -0.00038 18 1PX -0.04769 0.01923 -0.03781 0.00615 0.06599 19 1PY 0.02864 -0.00498 0.01616 -0.00565 -0.03674 20 1PZ -0.33339 0.01794 -0.05258 0.04500 0.38883 21 6 C 1S -0.00227 -0.00464 0.00395 -0.00344 0.00276 22 1PX 0.08473 -0.00604 0.02715 -0.01281 -0.06562 23 1PY -0.04933 -0.00005 -0.01131 0.00635 0.03656 24 1PZ 0.53037 -0.01075 0.14323 -0.06225 -0.41109 25 7 H 1S 0.08352 0.01200 0.06768 0.07370 0.07667 26 8 H 1S 0.00141 0.00238 -0.00690 0.00943 0.00006 27 9 H 1S -0.00098 -0.00210 0.00055 0.00740 -0.00446 28 10 C 1S 0.04189 -0.02151 -0.14877 0.17877 -0.02388 29 1PX 0.07312 -0.08258 -0.28121 0.28654 -0.03608 30 1PY 0.05224 -0.06317 -0.18588 0.21420 -0.03545 31 1PZ 0.01151 -0.02062 -0.12872 0.09905 0.00248 32 11 C 1S 0.02105 0.06275 -0.07731 -0.01022 0.00503 33 1PX 0.04753 0.19503 -0.16038 -0.05467 0.01855 34 1PY -0.02974 -0.11447 0.09689 0.00581 -0.00348 35 1PZ -0.00785 -0.06623 0.06290 0.00667 -0.02492 36 12 H 1S -0.00144 0.00325 0.00171 -0.00246 0.00248 37 13 H 1S 0.00188 0.00294 -0.00592 -0.00042 -0.00043 38 14 H 1S 0.03229 0.01184 0.02480 0.03102 0.06627 39 15 S 1S -0.04842 0.15617 0.21156 -0.01725 0.00634 40 1PX 0.13011 -0.35303 -0.34424 0.44871 -0.03242 41 1PY 0.10343 0.61411 -0.26978 0.26582 -0.03812 42 1PZ -0.07127 0.02095 0.47053 0.53150 -0.00226 43 1D 0 0.04023 0.00035 -0.24777 -0.31403 0.00637 44 1D+1 -0.01365 0.02238 0.02914 0.00512 -0.00501 45 1D-1 -0.00423 -0.04487 -0.01443 -0.04489 -0.00871 46 1D+2 0.02192 0.07887 -0.05853 0.07614 -0.01686 47 1D-2 0.01807 0.10459 -0.08847 0.08294 -0.01961 48 16 O 1S -0.02743 -0.19544 0.09612 0.02884 -0.00368 49 1PX 0.01067 0.08524 -0.06156 -0.09904 0.02612 50 1PY -0.00700 0.31176 0.01409 -0.09021 -0.00887 51 1PZ -0.01840 -0.31344 -0.01001 -0.08216 -0.00255 52 17 O 1S 0.02196 -0.03527 -0.14029 -0.13230 -0.00008 53 1PX -0.04836 0.15248 0.13770 -0.16205 0.01351 54 1PY -0.04937 -0.26843 0.13907 -0.07379 0.01527 55 1PZ -0.06191 0.15918 0.35154 0.24821 0.00157 56 18 H 1S -0.03042 -0.07756 -0.00250 -0.00190 -0.05334 57 19 H 1S -0.04234 0.05044 -0.06544 0.00132 -0.05834 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13721 0.16166 0.17055 1 1 C 1S 0.01094 0.07189 -0.03401 0.07906 -0.00005 2 1PX 0.03513 0.12865 -0.09099 -0.03884 0.27335 3 1PY -0.04164 -0.02920 0.16670 0.23948 -0.01772 4 1PZ -0.02189 -0.02314 0.02739 0.03170 -0.04292 5 2 C 1S -0.00198 0.04430 0.11843 -0.01317 0.01763 6 1PX 0.03491 0.21335 0.03177 -0.02974 0.40070 7 1PY -0.02415 0.03644 0.16018 0.16488 0.12062 8 1PZ 0.00667 -0.03296 0.01299 0.01226 -0.06383 9 3 C 1S -0.00246 0.13281 -0.25409 0.33320 -0.29936 10 1PX 0.11074 0.39203 -0.24509 0.20946 0.11043 11 1PY -0.15774 -0.04515 0.30195 0.34911 0.23300 12 1PZ -0.05408 -0.06559 0.06197 0.01219 0.02647 13 4 C 1S -0.03725 0.14609 0.19066 -0.32167 -0.27650 14 1PX 0.08657 0.39274 0.18528 -0.26315 0.04792 15 1PY -0.14515 0.20515 0.29514 0.31446 -0.22478 16 1PZ 0.00526 -0.04470 0.01099 0.06851 -0.04561 17 5 C 1S 0.11149 0.02027 -0.08139 0.02057 0.00750 18 1PX 0.13664 0.19980 -0.02502 -0.01496 0.32454 19 1PY -0.07660 0.03070 0.11993 0.17287 -0.05873 20 1PZ -0.04746 -0.02931 0.01016 0.02082 -0.05288 21 6 C 1S -0.01199 0.07687 0.01258 -0.08192 -0.01238 22 1PX -0.00223 0.13325 0.05148 -0.01205 0.21920 23 1PY -0.04251 0.08259 0.16557 0.23767 0.00749 24 1PZ 0.01052 -0.01415 0.00974 0.02196 -0.03751 25 7 H 1S -0.00948 -0.07406 0.09774 -0.06649 -0.04661 26 8 H 1S -0.00513 0.06118 0.07500 0.04641 0.25483 27 9 H 1S -0.04397 -0.03188 0.09232 0.22782 0.07208 28 10 C 1S -0.04752 -0.15852 0.12973 -0.11663 0.00166 29 1PX 0.10273 0.28253 -0.31884 0.12243 -0.14089 30 1PY -0.07753 -0.21017 0.25449 -0.06683 0.14803 31 1PZ -0.02747 -0.11581 0.10969 -0.12354 -0.06888 32 11 C 1S 0.20853 -0.26228 -0.11212 0.17945 0.05412 33 1PX 0.46517 0.22441 0.39092 -0.04955 -0.18635 34 1PY -0.34466 0.36808 0.16006 -0.13913 -0.12229 35 1PZ -0.17149 0.02775 -0.04822 -0.04650 0.04119 36 12 H 1S 0.02879 -0.05690 -0.07945 -0.23628 0.08777 37 13 H 1S 0.04965 0.04748 -0.06115 -0.05963 0.24841 38 14 H 1S 0.02378 -0.01120 -0.02058 -0.03702 0.00478 39 15 S 1S -0.06132 0.01371 -0.02300 0.00241 0.00774 40 1PX -0.00251 -0.02046 0.03827 -0.03063 -0.01088 41 1PY -0.21543 0.05874 -0.09882 -0.01663 -0.01878 42 1PZ 0.16291 0.00985 0.02253 0.02073 -0.00834 43 1D 0 -0.08478 0.00308 -0.01761 0.00178 0.01067 44 1D+1 0.05074 0.01931 0.00144 0.01614 -0.04310 45 1D-1 -0.15496 0.01966 -0.11116 -0.03136 0.03485 46 1D+2 -0.18530 -0.02248 -0.00613 -0.07864 0.07609 47 1D-2 -0.03948 -0.00468 -0.08043 -0.01988 -0.05404 48 16 O 1S -0.11412 0.00396 -0.03710 -0.01924 0.02170 49 1PX 0.42232 -0.12097 0.08104 0.07695 0.00191 50 1PY -0.23368 -0.00223 -0.10947 0.00086 0.04033 51 1PZ -0.15911 0.00866 -0.03368 -0.03073 0.02159 52 17 O 1S -0.02707 -0.00564 -0.00028 -0.00541 0.00038 53 1PX -0.00641 0.00141 -0.00831 0.00552 0.01529 54 1PY 0.10404 -0.01975 0.05523 0.01341 -0.00141 55 1PZ 0.02386 0.01713 -0.01065 0.01047 0.00188 56 18 H 1S 0.11922 -0.03515 0.00193 -0.08224 0.04752 57 19 H 1S -0.07501 -0.03006 0.11412 0.09969 0.18455 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18554 0.19296 1 1 C 1S 0.10795 -0.14236 0.12365 -0.17583 0.01791 2 1PX -0.11850 -0.03676 0.22536 -0.30329 0.01280 3 1PY 0.44998 -0.18035 -0.02190 0.09931 -0.03729 4 1PZ 0.05700 -0.01736 -0.05030 0.05524 -0.00015 5 2 C 1S -0.00177 -0.14176 -0.02786 0.34229 -0.03815 6 1PX -0.21961 -0.21312 0.31912 -0.07907 -0.00772 7 1PY 0.04359 -0.13438 -0.00249 0.31530 -0.03168 8 1PZ 0.04876 0.03961 -0.02129 0.05078 -0.01371 9 3 C 1S -0.07553 0.29665 -0.10372 -0.13053 0.06460 10 1PX -0.05664 -0.27274 0.15690 0.22774 -0.01108 11 1PY -0.27599 0.13063 0.10943 0.12834 0.00922 12 1PZ -0.03705 0.01098 -0.09454 -0.04498 0.03941 13 4 C 1S 0.03277 -0.32816 0.11817 -0.17286 0.00612 14 1PX 0.08101 0.22475 -0.22806 0.21952 -0.04719 15 1PY -0.30556 0.13092 0.05576 -0.07746 0.08521 16 1PZ -0.03959 -0.01099 0.07078 -0.04818 -0.08339 17 5 C 1S -0.05102 0.05494 -0.11246 0.35594 -0.02626 18 1PX 0.30810 0.34919 -0.21225 -0.02361 -0.01563 19 1PY 0.13514 -0.00912 0.08932 -0.31191 0.04014 20 1PZ -0.03818 -0.06323 0.03306 -0.02246 0.04321 21 6 C 1S -0.07634 0.18719 -0.04794 -0.18021 0.03731 22 1PX 0.16214 0.22124 -0.03102 -0.28414 0.00299 23 1PY 0.49741 -0.12512 0.00583 -0.13502 -0.00056 24 1PZ 0.01974 -0.04398 0.01049 0.03309 -0.01346 25 7 H 1S 0.07743 0.34416 0.42603 0.13540 0.00068 26 8 H 1S 0.08027 -0.02358 0.08547 -0.05755 -0.02540 27 9 H 1S 0.08392 0.00328 0.00700 0.05325 -0.00284 28 10 C 1S 0.04707 -0.07284 -0.02234 -0.03720 -0.03648 29 1PX 0.01531 -0.01547 0.00415 0.00168 0.01106 30 1PY -0.10088 -0.01890 -0.21008 -0.08527 0.00993 31 1PZ 0.12149 0.28097 0.42899 0.12066 -0.02887 32 11 C 1S -0.04377 0.07933 0.01532 -0.01231 -0.06543 33 1PX -0.08226 -0.00355 0.00262 -0.05193 0.15863 34 1PY -0.04926 0.06948 -0.05118 0.03379 -0.18571 35 1PZ 0.03713 0.01593 -0.00309 0.07824 0.57985 36 12 H 1S -0.08184 -0.00243 -0.01828 0.02245 -0.03086 37 13 H 1S -0.00974 0.12471 0.00593 -0.06004 -0.02454 38 14 H 1S 0.03623 -0.10229 0.00637 -0.05967 -0.44342 39 15 S 1S 0.00011 -0.00724 -0.00717 0.00269 0.00363 40 1PX 0.00205 -0.00541 -0.02297 -0.02220 -0.00910 41 1PY 0.02257 0.00268 0.00952 0.00714 0.01403 42 1PZ -0.01773 -0.01738 -0.03499 -0.01385 0.01722 43 1D 0 -0.00061 0.00528 0.01242 0.01065 0.00146 44 1D+1 -0.04133 -0.09284 -0.18462 -0.14824 -0.06221 45 1D-1 0.06132 -0.03862 -0.04922 0.02820 0.12717 46 1D+2 0.03118 0.00142 -0.01982 0.04195 0.13000 47 1D-2 0.05883 0.00457 0.01566 -0.04634 0.01666 48 16 O 1S 0.01397 0.00100 -0.00848 0.01574 0.00827 49 1PX -0.03246 0.00003 0.00390 -0.02924 -0.01795 50 1PY 0.01509 -0.00382 -0.00034 0.01870 -0.00811 51 1PZ 0.01660 -0.00162 -0.00582 0.01000 -0.05401 52 17 O 1S 0.00418 0.00518 0.00936 0.00257 -0.00536 53 1PX 0.00722 0.02168 0.04642 0.03899 0.01592 54 1PY -0.02154 0.00939 0.00694 -0.00596 -0.02942 55 1PZ -0.00675 -0.01085 -0.01848 -0.00314 0.01400 56 18 H 1S 0.08698 -0.10557 0.02511 0.03378 0.56632 57 19 H 1S -0.20438 -0.10526 -0.40483 -0.10064 0.04893 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21087 1 1 C 1S 0.45536 0.07113 0.06170 -0.05598 -0.04951 2 1PX 0.06884 -0.04579 0.02525 0.05111 -0.00855 3 1PY 0.05097 -0.06268 -0.03264 0.09658 0.03949 4 1PZ -0.00366 0.00131 -0.00698 0.00078 0.00356 5 2 C 1S -0.25845 0.00167 -0.18355 -0.25829 0.06555 6 1PX 0.14625 0.00004 0.01460 -0.14417 -0.02396 7 1PY -0.13059 -0.06869 0.10965 0.22368 0.02559 8 1PZ -0.03839 -0.00378 0.00829 0.04191 0.01020 9 3 C 1S 0.00950 0.06799 0.04854 0.11843 0.00516 10 1PX -0.13117 0.00161 -0.11404 -0.00884 0.12605 11 1PY -0.09509 -0.01771 0.10960 -0.14826 -0.07111 12 1PZ 0.01252 -0.01411 0.02652 -0.01296 -0.04318 13 4 C 1S -0.00564 -0.02189 -0.07093 0.09685 0.01380 14 1PX 0.15136 0.03211 0.11729 -0.02930 -0.03830 15 1PY -0.07239 0.05056 0.13280 0.11300 -0.03578 16 1PZ -0.03655 0.02407 0.00174 0.01689 0.00225 17 5 C 1S 0.30415 0.06459 0.10943 -0.27136 -0.07562 18 1PX -0.10408 0.01489 -0.05936 -0.10445 0.02053 19 1PY -0.07378 0.08517 -0.09057 -0.33393 -0.06016 20 1PZ 0.01328 -0.00163 -0.00061 -0.01581 -0.00898 21 6 C 1S -0.39710 0.05159 -0.17961 -0.15568 0.06721 22 1PX -0.10784 -0.02486 0.02503 0.05955 -0.05347 23 1PY 0.07285 0.01555 -0.10290 -0.00430 0.05586 24 1PZ 0.02122 0.00773 -0.01357 -0.01022 0.01409 25 7 H 1S 0.13974 0.15366 -0.06717 0.03861 0.36020 26 8 H 1S -0.27984 -0.12262 -0.05172 0.12037 0.05283 27 9 H 1S 0.06511 -0.07352 0.24757 0.40286 -0.03700 28 10 C 1S -0.12940 -0.19656 0.12713 -0.09166 -0.36022 29 1PX -0.00409 0.05994 -0.12114 0.10875 0.02167 30 1PY 0.15884 0.15406 -0.15036 0.05741 0.13856 31 1PZ 0.04182 0.01565 0.03014 -0.01909 0.15043 32 11 C 1S 0.10365 -0.36231 -0.26104 -0.04341 -0.09847 33 1PX 0.01187 -0.03624 0.02121 0.05888 -0.07282 34 1PY 0.14826 -0.24940 -0.14436 0.02058 -0.06890 35 1PZ 0.05272 -0.18729 -0.07691 -0.00893 0.04802 36 12 H 1S -0.17566 -0.13725 -0.01510 0.48450 0.10723 37 13 H 1S 0.19783 -0.06473 0.20248 0.15946 -0.11916 38 14 H 1S -0.15704 0.48112 0.27267 0.01141 0.05274 39 15 S 1S -0.00289 -0.02071 0.01508 -0.01207 0.03710 40 1PX 0.00195 -0.04263 0.03360 -0.01955 0.02034 41 1PY -0.00576 0.00415 -0.01522 0.01461 0.00245 42 1PZ 0.00384 0.00944 -0.02731 0.01594 -0.04616 43 1D 0 0.00939 -0.01316 -0.01967 -0.00187 0.11608 44 1D+1 0.00242 -0.38094 0.41426 -0.23769 0.59556 45 1D-1 -0.07882 0.12806 0.29052 -0.06963 -0.29535 46 1D+2 0.03577 0.12694 -0.03604 0.00800 -0.07727 47 1D-2 -0.06714 -0.18071 0.33837 -0.13933 0.04924 48 16 O 1S 0.00694 -0.00503 0.00172 -0.00834 -0.00184 49 1PX -0.00824 0.01357 -0.01162 0.00013 -0.05344 50 1PY 0.00378 0.00591 -0.03108 0.00084 0.11378 51 1PZ -0.00118 0.02875 0.02970 -0.01195 0.02259 52 17 O 1S -0.00114 -0.00040 0.00367 -0.00178 -0.00417 53 1PX 0.00063 0.09334 -0.09326 0.05300 -0.11277 54 1PY 0.02211 -0.02772 -0.06354 0.01266 0.06132 55 1PZ 0.00218 -0.00769 0.00209 -0.00281 0.03297 56 18 H 1S -0.12384 0.28337 0.22048 0.00682 0.11281 57 19 H 1S 0.18521 0.24661 -0.21202 0.09225 0.27043 51 52 53 54 55 V V V V V Eigenvalues -- 0.21695 0.22032 0.22254 0.22630 0.22876 1 1 C 1S -0.01177 -0.34649 -0.07654 -0.09009 -0.00459 2 1PX 0.06386 0.25408 0.23266 -0.27805 -0.00354 3 1PY 0.04552 0.25066 -0.15937 -0.22672 -0.00904 4 1PZ -0.00675 -0.01981 -0.05248 0.02465 0.00114 5 2 C 1S 0.01512 0.01542 -0.33765 0.02246 0.00378 6 1PX 0.01253 -0.18879 0.03400 -0.04657 0.00560 7 1PY -0.02546 -0.10294 0.24133 0.33861 0.01650 8 1PZ -0.00339 0.02155 0.01450 0.03902 -0.00465 9 3 C 1S -0.01065 0.07257 -0.04650 -0.13587 -0.02995 10 1PX 0.04878 -0.04639 -0.07598 0.15381 0.00478 11 1PY -0.04079 -0.12977 -0.13919 -0.14763 -0.01251 12 1PZ -0.01744 -0.00466 0.00082 -0.04291 0.01492 13 4 C 1S 0.03300 0.08562 0.01167 0.17379 0.00893 14 1PX -0.02237 0.01748 0.10185 -0.13446 0.01618 15 1PY -0.02000 -0.00230 -0.14113 -0.13559 -0.02173 16 1PZ 0.01247 -0.00325 -0.03010 0.01070 -0.01331 17 5 C 1S -0.05711 0.22133 0.19284 -0.04464 0.01994 18 1PX 0.00732 -0.20005 0.06721 -0.04584 0.00344 19 1PY -0.06489 0.14190 0.11295 0.33109 0.01210 20 1PZ -0.01097 0.04711 0.00010 0.03827 0.00291 21 6 C 1S 0.06362 -0.21775 0.28709 0.04838 0.00416 22 1PX -0.10394 0.01256 -0.31060 0.33238 -0.00331 23 1PY 0.07446 -0.24078 -0.02771 -0.20430 -0.00920 24 1PZ 0.02511 -0.02484 0.04873 -0.07282 -0.00085 25 7 H 1S 0.19674 0.04385 -0.01662 0.08860 0.00031 26 8 H 1S 0.07911 0.53280 0.13691 -0.23579 -0.00337 27 9 H 1S -0.04436 -0.09353 0.42881 0.26117 0.00602 28 10 C 1S -0.23646 -0.06995 0.02290 -0.11267 -0.06631 29 1PX -0.05104 0.03911 0.00174 0.02964 -0.04617 30 1PY 0.10197 0.04077 0.01251 0.04845 0.09765 31 1PZ 0.05320 0.00047 -0.00242 0.03037 -0.06709 32 11 C 1S 0.17446 -0.02476 0.01037 0.07778 -0.05090 33 1PX 0.08642 0.02299 -0.01786 0.00045 -0.03433 34 1PY 0.08792 0.02484 0.03278 0.03150 0.00820 35 1PZ -0.06079 0.00441 0.00399 0.01038 0.04853 36 12 H 1S 0.10452 -0.28693 -0.21130 -0.23817 -0.02431 37 13 H 1S -0.15988 0.24879 -0.42542 0.29467 -0.00151 38 14 H 1S -0.09686 0.00489 -0.01151 -0.05911 -0.00063 39 15 S 1S -0.02438 -0.00223 -0.00122 -0.00188 0.01074 40 1PX -0.01677 -0.00306 0.00229 -0.00423 -0.00179 41 1PY -0.04590 0.00500 -0.00179 0.00529 -0.02210 42 1PZ 0.02593 0.00384 0.00017 0.00222 -0.00256 43 1D 0 -0.12648 -0.00048 0.00638 -0.01227 0.02868 44 1D+1 0.01236 -0.00955 -0.01418 0.03411 -0.36714 45 1D-1 0.74770 0.01632 -0.07137 0.11129 -0.23871 46 1D+2 -0.07260 -0.00060 0.07390 -0.08190 -0.49367 47 1D-2 0.20031 -0.03478 -0.01668 -0.05712 0.70676 48 16 O 1S 0.00385 -0.00051 0.00520 -0.00186 0.01118 49 1PX 0.08833 -0.00519 -0.00563 0.00965 -0.09871 50 1PY -0.15432 -0.00111 0.00498 -0.00405 -0.00217 51 1PZ -0.02230 -0.00166 0.00913 -0.01499 0.01534 52 17 O 1S 0.00224 -0.00105 0.00021 -0.00050 -0.00033 53 1PX 0.00002 0.00346 0.00162 -0.00314 0.06053 54 1PY -0.13159 -0.00286 0.01389 -0.01866 0.04000 55 1PZ -0.01298 0.00170 -0.00102 0.00143 -0.00144 56 18 H 1S -0.17252 0.01313 -0.01942 -0.05312 0.04602 57 19 H 1S 0.19955 0.07251 -0.02051 0.07871 0.12350 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S -0.02201 0.00197 2 1PX -0.03743 0.00218 3 1PY -0.00226 -0.00081 4 1PZ 0.00603 -0.00064 5 2 C 1S 0.03092 -0.00365 6 1PX -0.01931 0.00164 7 1PY 0.02767 -0.00315 8 1PZ 0.00532 0.00050 9 3 C 1S 0.01722 -0.00379 10 1PX 0.06935 -0.01396 11 1PY -0.02271 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03267 0.00312 14 1PX -0.03760 0.00293 15 1PY 0.00764 0.00122 16 1PZ 0.01581 0.00303 17 5 C 1S -0.03329 0.00010 18 1PX -0.02102 0.00007 19 1PY 0.02397 0.00062 20 1PZ 0.00310 -0.00064 21 6 C 1S -0.00550 0.00033 22 1PX 0.04518 -0.00062 23 1PY -0.01721 0.00057 24 1PZ -0.00826 0.00026 25 7 H 1S 0.02445 -0.01018 26 8 H 1S -0.01114 -0.00023 27 9 H 1S -0.00127 0.00150 28 10 C 1S -0.12673 0.05768 29 1PX -0.03521 0.04083 30 1PY -0.06248 0.03143 31 1PZ -0.05630 0.02491 32 11 C 1S 0.07598 0.02284 33 1PX 0.05762 0.02417 34 1PY 0.02116 0.00300 35 1PZ -0.08236 -0.02711 36 12 H 1S 0.00402 0.00032 37 13 H 1S 0.04135 -0.00073 38 14 H 1S 0.00341 -0.00011 39 15 S 1S -0.01082 0.06506 40 1PX -0.03918 0.05899 41 1PY -0.13726 -0.01559 42 1PZ 0.02923 0.24628 43 1D 0 0.02956 0.86990 44 1D+1 -0.04964 -0.04273 45 1D-1 -0.17050 0.13947 46 1D+2 0.78690 -0.02390 47 1D-2 0.46745 -0.00940 48 16 O 1S 0.02138 0.01630 49 1PX 0.09400 0.03486 50 1PY -0.14612 -0.07579 51 1PZ 0.07800 0.03602 52 17 O 1S -0.00470 -0.13140 53 1PX 0.00881 0.00709 54 1PY 0.05436 0.00782 55 1PZ 0.00668 0.34268 56 18 H 1S -0.07597 -0.01541 57 19 H 1S 0.05116 -0.01762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX -0.05970 1.02899 3 1PY -0.03781 0.04272 1.00156 4 1PZ 0.00567 -0.00305 -0.00520 0.98389 5 2 C 1S 0.29333 0.44495 -0.19897 -0.09106 1.10919 6 1PX -0.43187 -0.46908 0.27176 0.21354 0.00644 7 1PY 0.21596 0.27054 -0.02438 -0.10762 -0.06577 8 1PZ 0.09027 0.21372 -0.10843 0.63815 -0.00803 9 3 C 1S -0.00307 -0.01933 -0.00131 0.00306 0.29614 10 1PX 0.00049 0.00661 -0.00601 -0.00241 -0.39556 11 1PY 0.00234 0.02252 0.00556 -0.00519 -0.27038 12 1PZ 0.00013 0.00100 0.00108 -0.00228 0.04004 13 4 C 1S -0.02365 -0.01051 -0.01113 0.00198 -0.00768 14 1PX 0.01494 -0.00854 0.02185 -0.04910 0.00047 15 1PY 0.00673 0.01715 -0.01418 0.02832 0.01074 16 1PZ -0.00172 -0.05102 0.02435 -0.31812 0.00149 17 5 C 1S 0.00137 -0.00812 -0.00560 0.00117 -0.02403 18 1PX 0.00003 0.00805 0.02088 0.00082 0.00060 19 1PY 0.01074 -0.00897 0.01707 0.00250 0.01665 20 1PZ 0.00096 -0.00168 -0.00141 0.00423 0.00105 21 6 C 1S 0.28859 -0.02875 0.48794 0.04877 0.00153 22 1PX 0.04206 0.11128 0.04092 0.09144 -0.00853 23 1PY -0.48678 0.05003 -0.63158 -0.12489 0.00536 24 1PZ -0.05177 0.09266 -0.12330 0.62245 0.00174 25 7 H 1S 0.00132 0.00257 -0.00097 0.00310 0.00514 26 8 H 1S 0.57122 -0.65105 -0.45782 0.06583 -0.01923 27 9 H 1S -0.01531 -0.01482 0.00350 0.00336 0.56862 28 10 C 1S 0.02425 0.03422 -0.01348 -0.00761 -0.02082 29 1PX -0.03341 -0.04502 0.02166 0.00735 0.02913 30 1PY 0.01298 0.02207 -0.00812 -0.00072 0.01107 31 1PZ 0.00966 0.01173 -0.00466 -0.01461 -0.00853 32 11 C 1S 0.00428 0.00263 -0.00090 0.00228 0.01961 33 1PX -0.00568 0.00038 -0.00207 0.00945 -0.03182 34 1PY -0.00755 -0.00450 -0.00066 -0.00566 -0.02491 35 1PZ -0.00007 0.00400 -0.00211 0.02647 0.00183 36 12 H 1S 0.04454 -0.00224 0.06345 0.00579 0.00917 37 13 H 1S -0.01813 -0.00158 -0.01974 -0.00101 0.04355 38 14 H 1S -0.00135 0.00612 -0.00416 0.04193 -0.00452 39 15 S 1S 0.00057 0.00014 -0.00104 -0.00182 0.00609 40 1PX 0.00763 0.01189 -0.00389 0.00108 -0.03754 41 1PY 0.00355 0.00668 -0.00152 -0.00632 -0.01920 42 1PZ 0.00090 0.00106 0.00011 -0.00222 -0.00309 43 1D 0 -0.00068 -0.00063 0.00007 0.00295 -0.00122 44 1D+1 -0.00253 -0.00360 0.00129 0.00019 0.00946 45 1D-1 -0.00127 -0.00229 0.00086 0.00063 0.00684 46 1D+2 0.00178 0.00332 -0.00091 -0.00105 -0.00122 47 1D-2 -0.00115 -0.00182 0.00092 0.00027 0.00783 48 16 O 1S -0.00038 -0.00110 0.00035 0.00007 0.00494 49 1PX 0.00163 0.00076 0.00099 0.00593 0.00280 50 1PY 0.00191 0.00150 -0.00006 -0.00275 0.00557 51 1PZ -0.00146 -0.00326 0.00120 -0.00468 0.00592 52 17 O 1S -0.00038 -0.00040 0.00013 0.00087 0.00082 53 1PX -0.00179 -0.00333 0.00120 -0.00387 0.01048 54 1PY -0.00175 -0.00313 0.00091 0.00122 0.00819 55 1PZ 0.00091 0.00058 -0.00045 -0.00462 0.00100 56 18 H 1S -0.00170 -0.00755 0.00354 -0.03483 -0.00424 57 19 H 1S 0.00468 0.00645 -0.00106 -0.00319 -0.01317 6 7 8 9 10 6 1PX 0.98327 7 1PY -0.00942 1.07184 8 1PZ 0.00798 0.00454 1.03693 9 3 C 1S 0.40962 0.28453 -0.03908 1.07825 10 1PX -0.37693 -0.35195 0.13762 -0.00791 0.91970 11 1PY -0.35595 -0.13045 -0.01381 0.00280 0.02068 12 1PZ 0.13506 -0.01212 0.61954 0.00269 0.00907 13 4 C 1S -0.01344 -0.01899 -0.00050 0.30997 -0.01867 14 1PX 0.00241 -0.01854 -0.00026 0.05257 0.12644 15 1PY 0.02120 0.01934 -0.00328 -0.48879 0.02350 16 1PZ 0.00521 0.00334 0.01546 -0.05178 0.09256 17 5 C 1S 0.00325 -0.01707 -0.00118 -0.00606 -0.00155 18 1PX -0.03125 0.00186 -0.04735 -0.01312 -0.00231 19 1PY 0.00178 0.00641 0.03132 0.01589 0.01815 20 1PZ -0.04979 0.02911 -0.31930 0.00409 0.00392 21 6 C 1S 0.00266 -0.01091 -0.00138 -0.02453 0.01471 22 1PX 0.01084 0.00858 -0.00329 -0.01368 -0.00504 23 1PY -0.02202 0.01705 0.00525 0.00905 -0.00972 24 1PZ -0.00650 0.00158 -0.01032 0.00180 -0.05535 25 7 H 1S 0.01696 0.00050 0.06250 0.00976 0.00551 26 8 H 1S 0.01631 -0.01169 -0.00329 0.04715 -0.05028 27 9 H 1S 0.05655 -0.79315 -0.07995 -0.01364 0.02479 28 10 C 1S -0.01812 0.00775 0.00396 0.24644 0.38271 29 1PX 0.02546 0.02229 -0.00683 -0.42023 -0.48400 30 1PY -0.01109 -0.00487 0.00798 0.23584 0.32829 31 1PZ -0.01573 0.00469 -0.04030 0.10616 0.15952 32 11 C 1S 0.02510 0.01985 -0.00061 -0.00337 -0.00251 33 1PX -0.03992 -0.03202 0.00751 0.02474 0.00854 34 1PY -0.03107 -0.02147 0.00089 0.01151 -0.01405 35 1PZ 0.00079 0.00285 -0.00908 -0.00385 -0.00941 36 12 H 1S -0.00062 0.00457 0.00019 0.04591 -0.00001 37 13 H 1S -0.05524 0.02839 0.01170 0.00695 -0.00754 38 14 H 1S -0.00639 -0.00400 -0.00292 0.01933 -0.01183 39 15 S 1S 0.00698 0.00245 -0.00509 0.01516 0.01948 40 1PX -0.03383 -0.02166 0.03535 0.00203 0.00144 41 1PY -0.02325 -0.01550 0.01927 0.01767 0.03228 42 1PZ -0.00510 0.00098 -0.00739 -0.00275 0.00292 43 1D 0 0.00046 -0.00192 0.00701 -0.00404 -0.01106 44 1D+1 0.00903 0.00481 -0.00534 -0.00719 -0.01067 45 1D-1 0.00795 0.00432 -0.00251 -0.00904 -0.01105 46 1D+2 -0.00421 -0.00241 0.00258 0.01545 0.03087 47 1D-2 0.00705 0.00520 -0.00685 -0.00578 -0.00586 48 16 O 1S 0.00632 0.00599 -0.00425 -0.01313 -0.00982 49 1PX 0.00311 0.00021 -0.00425 0.02068 0.00406 50 1PY 0.00466 0.00141 -0.00271 0.01698 0.02427 51 1PZ 0.00772 0.00686 -0.00338 -0.02488 -0.01953 52 17 O 1S 0.00122 0.00015 0.00171 -0.00166 -0.00263 53 1PX 0.00915 0.00537 -0.00989 0.01112 0.01038 54 1PY 0.00957 0.00791 -0.01034 -0.01524 -0.01607 55 1PZ 0.00017 0.00053 -0.00544 0.01158 0.01611 56 18 H 1S -0.00460 -0.00468 0.00340 0.02398 0.00277 57 19 H 1S -0.01586 -0.01007 -0.03351 0.00808 0.01194 11 12 13 14 15 11 1PY 0.93783 12 1PZ -0.00277 0.96115 13 4 C 1S 0.49013 0.04499 1.10259 14 1PX 0.06414 0.09204 0.02061 0.97857 15 1PY -0.60530 -0.12298 0.01067 -0.00240 0.98098 16 1PZ -0.12993 0.63808 -0.00638 0.00695 -0.00364 17 5 C 1S -0.00282 -0.00023 0.29550 -0.43055 0.19536 18 1PX -0.01256 0.00125 0.44176 -0.47072 0.26771 19 1PY 0.01233 -0.00314 -0.20885 0.26963 -0.01940 20 1PZ 0.00451 0.01027 -0.09379 0.20490 -0.10839 21 6 C 1S -0.00434 -0.00268 -0.00106 0.00383 -0.00014 22 1PX -0.00599 -0.05320 -0.01664 0.01364 -0.01912 23 1PY -0.01918 0.03001 -0.00092 0.00968 0.00505 24 1PZ 0.03020 -0.31552 0.00385 -0.00437 0.00568 25 7 H 1S -0.00538 -0.04290 0.01263 0.01192 -0.02215 26 8 H 1S -0.03649 0.00502 0.00667 -0.00643 -0.00200 27 9 H 1S 0.00255 -0.00285 0.04510 0.00757 -0.05908 28 10 C 1S -0.18690 -0.07762 -0.00864 -0.00095 0.02371 29 1PX 0.30221 0.14711 0.02298 0.01811 -0.02532 30 1PY -0.07302 -0.07175 -0.01980 0.01294 0.04036 31 1PZ -0.07721 0.11354 -0.00265 -0.00555 0.01487 32 11 C 1S -0.00898 -0.00487 0.24826 0.35398 0.25430 33 1PX 0.03916 -0.01332 -0.35912 -0.36031 -0.35429 34 1PY 0.02069 0.01334 -0.33006 -0.41789 -0.21834 35 1PZ -0.00294 -0.03916 0.00655 0.01497 0.00644 36 12 H 1S 0.05892 0.00541 -0.01542 0.02654 -0.00392 37 13 H 1S 0.00274 0.00136 0.04617 -0.05610 0.02640 38 14 H 1S 0.03126 -0.06342 -0.01423 -0.01700 -0.01584 39 15 S 1S -0.01884 -0.00773 -0.00619 -0.00335 0.00047 40 1PX -0.01844 -0.01750 0.03021 0.02373 -0.00704 41 1PY 0.00425 0.00616 -0.00714 -0.00268 -0.02405 42 1PZ -0.00199 0.00751 0.01018 0.00715 0.01010 43 1D 0 0.00588 -0.00383 -0.00386 -0.00391 -0.00733 44 1D+1 0.00795 0.00305 -0.01144 -0.01082 0.00067 45 1D-1 0.00050 0.00217 0.00692 0.00732 0.01004 46 1D+2 -0.01067 -0.00217 -0.00174 0.00041 0.00377 47 1D-2 0.00409 0.00472 0.00551 0.00850 0.01275 48 16 O 1S -0.00718 0.00194 0.01816 0.01294 0.02639 49 1PX 0.02011 -0.00481 0.05668 0.06316 0.04678 50 1PY -0.01677 -0.00096 0.04591 0.04076 0.04395 51 1PZ -0.00716 0.01129 0.00958 0.00029 0.01456 52 17 O 1S 0.00299 -0.00100 -0.00218 -0.00121 -0.00228 53 1PX 0.00140 0.00635 -0.01005 -0.01174 0.00440 54 1PY 0.00017 0.00484 0.00180 0.00085 0.00718 55 1PZ -0.01270 0.00316 0.00044 -0.00082 0.00487 56 18 H 1S 0.03343 0.06042 -0.01032 -0.02192 -0.00273 57 19 H 1S -0.01909 0.02137 0.03096 -0.00480 -0.04176 16 17 18 19 20 16 1PZ 1.03071 17 5 C 1S 0.08935 1.10518 18 1PX 0.20834 -0.00880 0.97015 19 1PY -0.10766 0.06901 -0.00077 1.06470 20 1PZ 0.60155 0.00662 0.00538 0.00519 1.00211 21 6 C 1S -0.00053 0.29323 -0.39591 -0.28789 0.03730 22 1PX -0.00738 0.41132 -0.37890 -0.35573 0.13970 23 1PY 0.00128 0.27436 -0.35775 -0.13492 -0.01761 24 1PZ -0.02086 -0.04268 0.13914 -0.01850 0.65860 25 7 H 1S 0.06668 -0.00006 0.00074 -0.00043 0.00412 26 8 H 1S 0.00076 0.04378 -0.05035 -0.03776 0.00426 27 9 H 1S -0.00711 0.01019 0.00151 -0.00538 -0.00072 28 10 C 1S 0.00175 0.01963 0.02687 -0.01568 -0.00705 29 1PX -0.01299 -0.03538 -0.05024 0.02580 0.00498 30 1PY 0.00732 0.01956 0.02523 -0.01245 -0.00842 31 1PZ -0.04618 0.00660 0.00782 -0.00447 -0.01164 32 11 C 1S -0.02747 -0.02938 -0.02728 -0.00729 -0.00026 33 1PX 0.04339 0.00446 -0.00686 -0.00857 -0.01359 34 1PY 0.02487 0.01100 0.03346 -0.00554 0.00286 35 1PZ 0.13421 0.00631 0.00346 0.00554 -0.03564 36 12 H 1S -0.00413 0.56903 -0.05606 0.79306 0.08470 37 13 H 1S 0.01179 -0.01949 0.01196 0.01439 -0.00009 38 14 H 1S 0.03479 0.00305 -0.00290 0.00326 -0.06016 39 15 S 1S -0.00168 0.00974 0.01313 -0.00546 0.00270 40 1PX 0.02430 -0.00154 -0.00332 0.00451 0.00012 41 1PY 0.01041 -0.00398 -0.00396 -0.00207 0.00606 42 1PZ -0.00330 -0.00080 -0.00045 0.00124 0.00105 43 1D 0 0.00805 -0.00224 -0.00315 0.00082 -0.00191 44 1D+1 -0.00457 -0.00068 -0.00045 -0.00056 0.00006 45 1D-1 0.00041 0.00246 0.00256 0.00044 -0.00070 46 1D+2 0.00620 0.00382 0.00490 -0.00171 -0.00078 47 1D-2 -0.00680 -0.00296 -0.00404 0.00094 -0.00088 48 16 O 1S 0.00274 0.01040 0.01409 -0.00080 -0.00160 49 1PX -0.01208 -0.04428 -0.05229 0.01574 -0.00194 50 1PY 0.00150 0.00480 0.00750 0.00023 0.00329 51 1PZ -0.01431 0.01661 0.02011 -0.00274 0.00025 52 17 O 1S 0.00041 -0.00082 -0.00128 0.00023 -0.00078 53 1PX -0.01111 -0.00093 0.00006 -0.00111 0.00353 54 1PY -0.00707 0.00458 0.00484 -0.00021 -0.00316 55 1PZ -0.00508 0.00476 0.00713 -0.00268 0.00430 56 18 H 1S -0.02552 -0.00583 0.00562 -0.00118 0.04890 57 19 H 1S -0.04575 -0.00368 -0.00530 0.00304 -0.00113 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX -0.06464 1.04548 23 1PY 0.02735 -0.03540 0.99289 24 1PZ 0.01238 -0.00786 0.00407 1.01526 25 7 H 1S -0.00083 -0.00798 0.00442 -0.04347 0.80516 26 8 H 1S -0.01864 -0.00378 0.02095 0.00327 0.00068 27 9 H 1S 0.04434 0.00654 -0.06318 -0.00690 0.00442 28 10 C 1S 0.00461 0.00292 0.00174 -0.00013 0.50518 29 1PX -0.00648 0.00005 0.00173 0.00461 0.06066 30 1PY 0.00650 0.00296 0.00009 -0.00456 -0.11972 31 1PZ 0.00219 0.00653 -0.00191 0.03070 -0.81392 32 11 C 1S 0.02606 0.03455 0.02122 -0.00530 0.00295 33 1PX -0.02559 -0.03030 -0.02190 -0.00249 0.00199 34 1PY -0.02379 -0.03303 -0.02111 0.00805 -0.00261 35 1PZ -0.00099 -0.00405 0.00017 -0.01017 -0.00713 36 12 H 1S -0.01604 -0.01554 -0.00818 0.00266 0.00183 37 13 H 1S 0.57158 -0.70795 0.33731 0.14676 0.00064 38 14 H 1S -0.00030 -0.00107 -0.00087 -0.00256 -0.00913 39 15 S 1S -0.00100 -0.00168 -0.00121 0.00178 -0.01019 40 1PX 0.00160 -0.00224 0.00153 -0.02174 -0.00057 41 1PY 0.00129 -0.00004 0.00016 -0.00998 -0.00589 42 1PZ 0.00065 0.00126 0.00024 0.00495 -0.06225 43 1D 0 -0.00022 -0.00079 0.00028 -0.00485 0.04202 44 1D+1 -0.00064 0.00007 -0.00038 0.00363 0.01998 45 1D-1 -0.00026 -0.00020 0.00019 0.00090 0.01712 46 1D+2 0.00032 -0.00072 -0.00030 -0.00213 -0.00763 47 1D-2 0.00107 0.00251 0.00105 0.00367 -0.00395 48 16 O 1S -0.00059 -0.00153 0.00005 0.00201 -0.00198 49 1PX 0.01179 0.01750 0.00959 0.00148 0.00415 50 1PY 0.00320 0.00313 0.00243 0.00055 0.00100 51 1PZ -0.00301 -0.00372 -0.00196 0.00621 0.01695 52 17 O 1S -0.00006 -0.00004 0.00008 -0.00103 0.02155 53 1PX -0.00017 0.00109 -0.00058 0.00774 -0.01860 54 1PY -0.00131 -0.00049 -0.00064 0.00670 -0.01110 55 1PZ -0.00018 -0.00020 -0.00077 0.00396 -0.05570 56 18 H 1S 0.00177 0.00272 0.00027 0.00170 0.00902 57 19 H 1S -0.00080 0.00297 -0.00362 0.02543 0.04162 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01354 0.84793 28 10 C 1S -0.00736 -0.01375 1.13369 29 1PX 0.01275 0.01279 0.06714 1.11263 30 1PY -0.00525 -0.01280 0.00227 0.04427 1.16921 31 1PZ -0.00330 -0.00641 0.00382 0.01381 -0.02044 32 11 C 1S 0.00597 -0.00689 -0.02252 -0.01162 -0.02272 33 1PX -0.00786 0.01209 -0.01145 -0.04214 -0.00738 34 1PY -0.00585 0.00939 0.02420 0.01130 0.02060 35 1PZ 0.00016 -0.00088 0.00887 0.01553 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 0.01193 -0.01013 37 13 H 1S -0.01248 -0.01237 0.00541 -0.00953 0.00346 38 14 H 1S -0.00038 0.00384 -0.00217 -0.00606 -0.00327 39 15 S 1S 0.00036 -0.00052 0.07587 0.15527 0.11650 40 1PX -0.00735 -0.00653 -0.36018 -0.48467 -0.41051 41 1PY -0.00485 0.00042 -0.18642 -0.29819 -0.10544 42 1PZ -0.00050 -0.00149 -0.05346 -0.08130 -0.05799 43 1D 0 0.00012 0.00088 -0.03145 -0.04526 -0.02760 44 1D+1 0.00190 0.00198 0.07738 0.12236 0.09634 45 1D-1 0.00145 0.00018 0.04427 0.07754 0.04335 46 1D+2 -0.00140 -0.00070 0.01794 0.00278 0.06294 47 1D-2 0.00151 0.00066 0.07724 0.11960 0.06792 48 16 O 1S 0.00114 -0.00188 0.01049 0.02183 -0.00270 49 1PX 0.00193 0.00241 0.03697 0.05329 0.02403 50 1PY 0.00044 -0.00134 0.04537 0.06967 0.07182 51 1PZ 0.00137 -0.00196 0.01869 0.02057 -0.01139 52 17 O 1S 0.00024 0.00042 0.00684 0.00935 0.00576 53 1PX 0.00205 0.00215 0.12089 0.16784 0.13213 54 1PY 0.00216 -0.00033 0.06292 0.08503 0.02722 55 1PZ -0.00027 -0.00092 0.01771 0.04106 0.03521 56 18 H 1S 0.00015 0.00542 0.00374 -0.00063 -0.00275 57 19 H 1S -0.00333 0.01896 0.50647 0.02669 -0.72962 31 32 33 34 35 31 1PZ 1.19144 32 11 C 1S -0.01301 1.09746 33 1PX -0.01429 -0.05990 0.82939 34 1PY 0.01571 0.09348 0.06069 0.99123 35 1PZ 0.00914 0.04508 0.09513 -0.05468 1.10135 36 12 H 1S -0.00373 -0.01433 0.00702 0.01976 0.00289 37 13 H 1S 0.00205 -0.00904 0.00630 0.01010 0.00117 38 14 H 1S 0.00564 0.52934 0.18383 0.27466 0.75208 39 15 S 1S 0.07014 0.05134 0.08968 -0.04452 -0.04579 40 1PX -0.20418 0.00308 0.04380 -0.02804 -0.01203 41 1PY -0.11034 0.02520 -0.04049 0.04694 -0.02151 42 1PZ 0.08094 -0.01636 -0.00192 -0.01060 0.00482 43 1D 0 -0.07309 -0.01104 -0.02765 0.01973 0.01498 44 1D+1 0.00793 -0.00564 -0.02096 0.01576 0.00603 45 1D-1 -0.00307 0.00651 0.04137 -0.03252 -0.01055 46 1D+2 0.01107 0.00610 0.02304 -0.01711 -0.00567 47 1D-2 0.04939 -0.01563 -0.02289 0.02034 0.00629 48 16 O 1S 0.01525 0.08066 0.25131 -0.13889 -0.09715 49 1PX 0.01653 -0.34199 -0.50352 0.38279 0.26273 50 1PY 0.01595 0.11988 0.26631 -0.00549 -0.10852 51 1PZ -0.00395 0.14185 0.30827 -0.17045 -0.01879 52 17 O 1S -0.02213 -0.00557 -0.01221 0.00627 0.00412 53 1PX 0.06580 0.00428 -0.01898 0.01524 0.00421 54 1PY 0.03754 0.00126 0.04753 -0.04200 -0.01053 55 1PZ 0.06020 0.02789 0.04884 -0.02350 -0.02267 56 18 H 1S -0.00179 0.52294 -0.14196 0.60307 -0.54111 57 19 H 1S 0.39225 0.00513 -0.00387 -0.00005 0.00095 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.00918 0.00098 0.85290 39 15 S 1S -0.00046 0.00206 0.00016 1.83090 40 1PX 0.00289 0.00008 -0.00840 0.27531 1.04359 41 1PY 0.00040 -0.00036 -0.00664 -0.09193 -0.02051 42 1PZ -0.00033 -0.00011 -0.02276 -0.20141 -0.13808 43 1D 0 0.00038 -0.00043 0.02036 -0.04024 -0.00754 44 1D+1 -0.00053 -0.00022 0.00305 -0.08216 -0.07447 45 1D-1 -0.00003 0.00015 -0.00560 0.02727 0.00397 46 1D+2 -0.00076 0.00085 0.00578 0.02005 0.01466 47 1D-2 -0.00144 -0.00100 -0.00325 -0.01679 -0.06474 48 16 O 1S 0.00120 0.00160 0.01895 0.00017 -0.08909 49 1PX -0.00808 -0.00945 -0.01651 0.06518 0.10845 50 1PY -0.00254 -0.00001 -0.02765 -0.15040 0.31268 51 1PZ 0.00245 0.00283 -0.08304 0.07039 -0.15037 52 17 O 1S 0.00008 -0.00020 0.00848 0.08300 0.00502 53 1PX -0.00120 -0.00018 -0.00164 -0.10417 0.39037 54 1PY 0.00021 0.00073 0.01408 0.02304 -0.01871 55 1PZ -0.00053 0.00113 -0.01569 -0.24468 0.11082 56 18 H 1S 0.01411 -0.00094 0.00185 0.01623 -0.04207 57 19 H 1S 0.00588 0.00044 0.00846 0.00573 0.01587 41 42 43 44 45 41 1PY 0.76785 42 1PZ 0.05228 0.78733 43 1D 0 0.00871 0.19061 0.08239 44 1D+1 0.00597 0.03973 0.00675 0.10892 45 1D-1 -0.00059 0.00302 -0.00658 -0.00582 0.10134 46 1D+2 -0.07187 -0.00866 0.00486 -0.00224 0.02910 47 1D-2 -0.06996 0.01398 -0.00543 0.01998 0.03987 48 16 O 1S 0.23196 -0.08640 0.01795 0.02479 -0.06180 49 1PX 0.16184 -0.01407 -0.04469 -0.03097 -0.02277 50 1PY -0.50589 0.21260 -0.01918 -0.10500 0.20665 51 1PZ 0.37342 0.14722 -0.16107 0.01749 -0.03735 52 17 O 1S 0.01683 0.35348 0.07077 0.00864 0.00131 53 1PX -0.02110 0.01220 -0.02413 0.37666 -0.00070 54 1PY 0.51851 -0.08189 -0.02456 -0.00527 0.35520 55 1PZ -0.10642 -0.78889 -0.26681 -0.06303 -0.00901 56 18 H 1S 0.09957 -0.01401 -0.00223 0.01037 -0.02602 57 19 H 1S -0.04680 0.02605 -0.02170 -0.01961 -0.00969 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.01358 0.03925 48 16 O 1S -0.03640 -0.00088 1.86811 49 1PX -0.07246 0.07273 0.15680 1.47871 50 1PY 0.08574 0.13329 0.07012 0.21904 1.52044 51 1PZ -0.10800 -0.03982 -0.16257 0.17516 0.11320 52 17 O 1S -0.00080 -0.00074 0.02024 -0.00661 -0.02958 53 1PX 0.00616 0.05152 0.03592 -0.03774 -0.11419 54 1PY 0.06320 0.09244 -0.10269 -0.03081 0.16934 55 1PZ -0.00170 -0.00822 -0.03021 0.03262 -0.01483 56 18 H 1S -0.01636 -0.00253 -0.01384 0.01205 0.00910 57 19 H 1S -0.02861 0.00695 0.01609 -0.00496 -0.05052 51 52 53 54 55 51 1PZ 1.70497 52 17 O 1S -0.04525 1.88525 53 1PX 0.07124 0.00979 1.77375 54 1PY -0.15751 0.01229 0.01688 1.70567 55 1PZ 0.12692 0.27200 -0.06606 0.00189 1.32692 56 18 H 1S 0.00730 0.00254 0.00945 -0.03479 0.00402 57 19 H 1S 0.01044 -0.00444 -0.00412 0.02749 0.00918 56 57 56 18 H 1S 0.84478 57 19 H 1S 0.00518 0.80712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PX 0.98327 7 1PY 0.00000 1.07184 8 1PZ 0.00000 0.00000 1.03693 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91970 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97857 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98098 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.03071 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97015 19 1PY 0.00000 0.00000 0.00000 1.06470 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 6 C 1S 1.10439 22 1PX 0.00000 1.04548 23 1PY 0.00000 0.00000 0.99289 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80516 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84793 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11263 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16921 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.19144 32 11 C 1S 0.00000 1.09746 33 1PX 0.00000 0.00000 0.82939 34 1PY 0.00000 0.00000 0.00000 0.99123 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10135 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85290 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04359 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.76785 42 1PZ 0.00000 0.78733 43 1D 0 0.00000 0.00000 0.08239 44 1D+1 0.00000 0.00000 0.00000 0.10892 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D+2 0.02250 47 1D-2 0.00000 0.03925 48 16 O 1S 0.00000 0.00000 1.86811 49 1PX 0.00000 0.00000 0.00000 1.47871 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52044 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.70497 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77375 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32692 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 0.84478 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03071 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16921 31 1PZ 1.19144 32 11 C 1S 1.09746 33 1PX 0.82939 34 1PY 0.99123 35 1PZ 1.10135 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83090 40 1PX 1.04359 41 1PY 0.76785 42 1PZ 0.78733 43 1D 0 0.08239 44 1D+1 0.10892 45 1D-1 0.10134 46 1D+2 0.02250 47 1D-2 0.03925 48 16 O 1S 1.86811 49 1PX 1.47871 50 1PY 1.52044 51 1PZ 1.70497 52 17 O 1S 1.88525 53 1PX 1.77375 54 1PY 1.70567 55 1PZ 1.32692 56 18 H 1S 0.84478 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.805162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784075 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844778 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807118 Mulliken charges: 1 1 C -0.119036 2 C -0.201228 3 C 0.103063 4 C -0.092855 5 C -0.142137 6 C -0.158019 7 H 0.194838 8 H 0.145599 9 H 0.152072 10 C -0.606980 11 C -0.019431 12 H 0.147640 13 H 0.149182 14 H 0.147102 15 S 1.215925 16 O -0.572242 17 O -0.691595 18 H 0.155222 19 H 0.192882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049157 3 C 0.103063 4 C -0.092855 5 C 0.005503 6 C -0.008837 10 C -0.219259 11 C 0.282893 15 S 1.215925 16 O -0.572242 17 O -0.691595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4431 Y= -0.9231 Z= -2.6669 Tot= 3.1697 N-N= 3.431219868277D+02 E-N=-6.145745466758D+02 KE=-3.440783942820D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164598 -0.938725 2 O -1.103579 -1.088996 3 O -1.065839 -0.917329 4 O -1.003183 -0.996258 5 O -0.980803 -0.942775 6 O -0.920409 -0.884442 7 O -0.861084 -0.837750 8 O -0.810166 -0.726937 9 O -0.785181 -0.775390 10 O -0.706027 -0.673632 11 O -0.649442 -0.581836 12 O -0.616406 -0.549626 13 O -0.590197 -0.545440 14 O -0.587719 -0.554670 15 O -0.572372 -0.572011 16 O -0.545478 -0.494925 17 O -0.535337 -0.463282 18 O -0.526534 -0.505373 19 O -0.515150 -0.451748 20 O -0.487803 -0.437014 21 O -0.474611 -0.430488 22 O -0.468027 -0.415055 23 O -0.450895 -0.407659 24 O -0.445697 -0.378284 25 O -0.409662 -0.292054 26 O -0.396681 -0.290059 27 O -0.359022 -0.392926 28 O -0.348017 -0.387022 29 O -0.328883 -0.272212 30 V 0.004049 -0.286035 31 V 0.005494 -0.279950 32 V 0.010273 -0.112228 33 V 0.026762 -0.144407 34 V 0.049460 -0.127060 35 V 0.090077 -0.244025 36 V 0.111616 -0.130441 37 V 0.123300 -0.211528 38 V 0.137214 -0.203382 39 V 0.161659 -0.226156 40 V 0.170549 -0.208479 41 V 0.174433 -0.172424 42 V 0.178257 -0.223042 43 V 0.180084 -0.226358 44 V 0.185542 -0.201727 45 V 0.192960 -0.249419 46 V 0.200422 -0.249347 47 V 0.202216 -0.237141 48 V 0.206771 -0.196548 49 V 0.209260 -0.238046 50 V 0.210870 -0.180474 51 V 0.216955 -0.144563 52 V 0.220320 -0.229990 53 V 0.222540 -0.228569 54 V 0.226300 -0.190817 55 V 0.228761 -0.122969 56 V 0.233998 -0.106275 57 V 0.266773 -0.032232 Total kinetic energy from orbitals=-3.440783942820D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|JH6415|07-Feb-20 18|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0021572436,0.3604528686 ,0.1218717889|C,-1.2610288572,-0.0076975682,0.5801560985|C,-2.35073887 ,0.8802242983,0.4842814446|C,-2.1520079832,2.1504872235,-0.0816207068| C,-0.873425381,2.5116295983,-0.5428459861|C,0.198414027,1.6268900891,- 0.4417469025|H,-3.6947229136,0.5785104126,2.1172659498|H,0.8353062447, -0.3361483366,0.1999343488|H,-1.4080049963,-0.994999681,1.0151190876|C ,-3.6667210247,0.4280841088,1.0182924425|C,-3.2486663421,3.1648814725, -0.2663336503|H,-0.7180220358,3.4946527016,-0.9869835528|H,1.183441514 8,1.9177651719,-0.8015066001|H,-3.5035795771,3.271247058,-1.3434071494 |S,-5.0901845213,1.3188411514,0.3086997824|O,-4.4534628202,2.875672718 7,0.4418622277|O,-5.1886132707,0.942329463,-1.1026159493|H,-2.96693261 16,4.1575836325,0.1455586307|H,-3.8101582954,-0.6579573331,0.851172696 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=8.365e-009|RMS F=1.052e-006|Dipole=0.595814,-0.0773947,1.0927818|PG=C01 [X(C8H8O2S1)] ||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:43:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0021572436,0.3604528686,0.1218717889 C,0,-1.2610288572,-0.0076975682,0.5801560985 C,0,-2.35073887,0.8802242983,0.4842814446 C,0,-2.1520079832,2.1504872235,-0.0816207068 C,0,-0.873425381,2.5116295983,-0.5428459861 C,0,0.198414027,1.6268900891,-0.4417469025 H,0,-3.6947229136,0.5785104126,2.1172659498 H,0,0.8353062447,-0.3361483366,0.1999343488 H,0,-1.4080049963,-0.994999681,1.0151190876 C,0,-3.6667210247,0.4280841088,1.0182924425 C,0,-3.2486663421,3.1648814725,-0.2663336503 H,0,-0.7180220358,3.4946527016,-0.9869835528 H,0,1.1834415148,1.9177651719,-0.8015066001 H,0,-3.5035795771,3.271247058,-1.3434071494 S,0,-5.0901845213,1.3188411514,0.3086997824 O,0,-4.4534628202,2.8756727187,0.4418622277 O,0,-5.1886132707,0.942329463,-1.1026159493 H,0,-2.9669326116,4.1575836325,0.1455586307 H,0,-3.8101582954,-0.6579573331,0.851172696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0741 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0226 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5627 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6189 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.201 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8618 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9269 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5336 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7627 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6831 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8269 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6634 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5095 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1159 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1671 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6348 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6879 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9506 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4325 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1987 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6089 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.509 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6825 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8314 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8502 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3756 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1904 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2078 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5825 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.801 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.8006 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0138 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8383 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0401 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1061 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9534 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7724 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.075 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8759 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.833 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2997 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0946 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.386 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9016 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.807 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7503 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -157.9939 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2348 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0718 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1841 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9432 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1893 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6828 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5996 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2725 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6948 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4521 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2031 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6414 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2116 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4607 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1948 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9579 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6775 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1698 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6367 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.8329 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8542 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6763 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -169.6732 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -56.2037 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.5603 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 75.0185 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.7582 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 60.9946 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6687 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002157 0.360453 0.121872 2 6 0 -1.261029 -0.007698 0.580156 3 6 0 -2.350739 0.880224 0.484281 4 6 0 -2.152008 2.150487 -0.081621 5 6 0 -0.873425 2.511630 -0.542846 6 6 0 0.198414 1.626890 -0.441747 7 1 0 -3.694723 0.578510 2.117266 8 1 0 0.835306 -0.336148 0.199934 9 1 0 -1.408005 -0.995000 1.015119 10 6 0 -3.666721 0.428084 1.018292 11 6 0 -3.248666 3.164881 -0.266334 12 1 0 -0.718022 3.494653 -0.986984 13 1 0 1.183442 1.917765 -0.801507 14 1 0 -3.503580 3.271247 -1.343407 15 16 0 -5.090185 1.318841 0.308700 16 8 0 -4.453463 2.875673 0.441862 17 8 0 -5.188613 0.942329 -1.102616 18 1 0 -2.966933 4.157584 0.145559 19 1 0 -3.810158 -0.657957 0.851173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.436724 1.408923 0.000000 4 C 2.808213 2.426840 1.404744 0.000000 5 C 2.415793 2.785387 2.428771 1.406388 0.000000 6 C 1.400016 2.417878 2.813044 2.434816 1.393494 7 H 4.206670 2.937552 2.136343 3.112263 4.332766 8 H 1.088799 2.155706 3.422178 3.897009 3.403135 9 H 2.150279 1.088834 2.164948 3.413278 3.874207 10 C 3.777408 2.483792 1.490439 2.543784 3.818483 11 C 4.310844 3.838295 2.566974 1.505249 2.478904 12 H 3.401680 3.875208 3.415497 2.163973 1.089836 13 H 2.161777 3.404678 3.901304 3.420178 2.156451 14 H 4.786435 4.413684 3.222806 2.162164 2.852302 15 S 5.185109 4.061505 2.779888 3.078452 4.464183 16 O 5.126527 4.304020 2.899148 2.469134 3.730797 17 O 5.364890 4.377236 3.252020 3.423894 4.625677 18 H 4.820193 4.522007 3.351942 2.178107 2.750607 19 H 4.012828 2.644683 2.151864 3.392186 4.540261 6 7 8 9 10 6 C 0.000000 7 H 4.775370 0.000000 8 H 2.161228 5.003391 0.000000 9 H 3.402550 2.986593 2.476097 0.000000 10 C 4.302106 1.109574 4.639182 2.669640 0.000000 11 C 3.778697 3.545395 5.399393 4.725967 3.052064 12 H 2.150738 5.196249 4.300772 4.964018 4.703169 13 H 1.088262 5.840319 2.490825 4.301154 5.390259 14 H 4.149899 4.389035 5.849883 5.306123 3.699705 15 S 5.350452 2.401315 6.153232 4.405830 1.822970 16 O 4.896956 2.942723 6.192366 4.958381 2.634753 17 O 5.470414 3.568152 6.294343 4.746688 2.660612 18 H 4.094967 4.150551 5.886731 5.453027 3.893653 19 H 4.791745 1.773463 4.701916 2.431217 1.108147 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635223 2.477204 0.000000 14 H 1.111927 2.817140 4.908537 0.000000 15 S 2.670153 5.052599 6.399191 3.009761 0.000000 16 O 1.427136 4.047006 5.851345 2.060569 1.687267 17 O 3.066350 5.149166 6.453311 2.884645 1.463988 18 H 1.111075 2.603791 4.810335 1.814002 3.548700 19 H 4.022212 5.494024 5.856768 4.510966 2.416708 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 1.985161 4.102641 0.000000 19 H 3.614957 2.877212 4.939469 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 6 0 -2.958118 -0.860414 0.129007 2 6 0 -1.718938 -1.443678 -0.126795 3 6 0 -0.559135 -0.652377 -0.244120 4 6 0 -0.662766 0.741121 -0.100137 5 6 0 -1.917976 1.319774 0.159738 6 6 0 -3.059553 0.528571 0.272108 7 1 0 0.801005 -1.537524 -1.633543 8 1 0 -3.846266 -1.483697 0.219535 9 1 0 -1.645990 -2.524716 -0.234470 10 6 0 0.727516 -1.342428 -0.543730 11 6 0 0.512380 1.679109 -0.170738 12 1 0 -1.999961 2.400179 0.276976 13 1 0 -4.025600 0.987729 0.472711 14 1 0 0.743680 2.090280 0.836149 15 16 0 2.201768 -0.385674 -0.059561 16 8 0 1.707698 1.098750 -0.691425 17 8 0 2.225192 -0.319136 1.402727 18 1 0 0.330737 2.516502 -0.878032 19 1 0 0.770528 -2.332957 -0.048763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488473 0.7369226 0.6155926 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590033117952 -1.625946075166 0.243787512093 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 C2 Shell 2 SP 6 bf 5 - 8 -3.248322213367 -2.728155215383 -0.239607107942 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 C3 Shell 3 SP 6 bf 9 - 12 -1.056611874953 -1.232813979146 -0.461319998346 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 C4 Shell 4 SP 6 bf 13 - 16 -1.252446609972 1.400515509319 -0.189231348384 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 17 - 20 -3.624449822750 2.494010750783 0.301860394700 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 21 - 24 -5.781716496488 0.998855048635 0.514209198403 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 H7 Shell 7 S 6 bf 25 - 25 1.513680805592 -2.905498689104 -3.086949154358 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 H8 Shell 8 S 6 bf 26 - 26 -7.268389264671 -2.803781343276 0.414860326168 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 H9 Shell 9 S 6 bf 27 - 27 -3.110469657000 -4.771022458306 -0.443083501063 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 C10 Shell 10 SP 6 bf 28 - 31 1.374805851061 -2.536822000609 -1.027501311724 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 C11 Shell 11 SP 6 bf 32 - 35 0.968257714849 3.173055713624 -0.322647463510 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 H12 Shell 12 S 6 bf 36 - 36 -3.779378215646 4.535681744660 0.523407944169 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 H13 Shell 13 S 6 bf 37 - 37 -7.607280683172 1.866538095531 0.893294203176 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 H14 Shell 14 S 6 bf 38 - 38 1.405352190836 3.950057307368 1.580091678979 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160737952434 -0.728817443904 -0.112553499405 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 O16 Shell 16 SP 6 bf 48 - 51 3.227082189231 2.076337041192 -1.306604272848 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 O17 Shell 17 SP 6 bf 52 - 55 4.205003643913 -0.603080025015 2.650769860255 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 H18 Shell 18 S 6 bf 56 - 56 0.625003277728 4.755499676750 -1.659240016936 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 1.456087059666 -4.408649872930 -0.092149440648 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 343.1219868277 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Endo DA Product PM6 Min.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=1902523. 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) = -0.780082707134E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16875 -0.08300 0.39494 2 1PX 0.01644 0.10607 -0.03765 0.05667 0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01929 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22393 0.23065 6 1PX 0.02784 -0.00078 0.02544 0.14495 -0.14620 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01066 -0.00838 -0.02598 0.02453 9 3 C 1S 0.15950 0.36005 -0.04330 0.37760 -0.14114 10 1PX 0.05298 -0.10717 0.06752 0.08011 -0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03331 0.00315 13 4 C 1S 0.13477 0.37699 0.08382 -0.08708 -0.40042 14 1PX 0.04686 -0.08872 0.12518 0.08309 -0.03698 15 1PY -0.02768 -0.06022 0.06366 -0.18459 -0.07269 16 1PZ -0.00421 0.00773 -0.01762 -0.03348 -0.00506 17 5 C 1S 0.04278 0.35051 -0.06851 -0.31489 -0.17515 18 1PX 0.02222 0.02265 0.05803 0.03073 -0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02525 21 6 C 1S 0.02332 0.33001 -0.15139 -0.27942 0.21817 22 1PX 0.01519 0.11705 -0.02940 -0.05482 -0.04725 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00560 25 7 H 1S 0.07417 0.03834 0.00243 0.19828 -0.03806 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22074 0.08679 -0.01500 0.45338 -0.10457 29 1PX 0.04334 -0.08733 -0.00319 -0.09113 0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00091 -0.02278 0.00235 -0.01044 32 11 C 1S 0.15979 0.14895 0.36706 -0.17340 -0.25620 33 1PX 0.05354 -0.05720 0.13875 0.00996 0.20523 34 1PY -0.07905 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06322 -0.00164 -0.04562 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08985 38 14 H 1S 0.06370 0.05322 0.13145 -0.08098 -0.11105 39 15 S 1S 0.57490 -0.13887 -0.09915 0.05085 0.06385 40 1PX -0.13584 -0.02083 -0.06350 -0.10845 0.00648 41 1PY 0.07367 -0.00674 0.12814 -0.07535 0.11863 42 1PZ 0.20564 -0.10463 -0.20835 -0.14426 -0.06384 43 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 44 1D+1 0.01470 -0.00182 0.00189 0.00673 0.00253 45 1D-1 -0.00300 0.00013 -0.01004 -0.00016 -0.01585 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01510 0.01483 -0.01173 48 16 O 1S 0.31773 0.03108 0.63198 -0.07075 0.41982 49 1PX -0.04866 -0.05271 -0.17327 0.04224 0.06533 50 1PY -0.10246 0.02505 0.02510 -0.06976 -0.07063 51 1PZ 0.11085 -0.00210 0.09454 -0.03233 0.02647 52 17 O 1S 0.47689 -0.21008 -0.35817 -0.24802 -0.06458 53 1PX -0.03151 -0.00183 -0.00814 -0.01973 0.00555 54 1PY -0.00257 0.00492 0.03218 -0.01376 0.02037 55 1PZ -0.27574 0.09664 0.13307 0.05797 0.00458 56 18 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 57 19 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24154 -0.07830 0.20995 2 1PX 0.10784 -0.12866 -0.00820 0.17042 -0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03354 0.02524 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX -0.04402 -0.14606 -0.23188 -0.05520 -0.21927 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02357 9 3 C 1S 0.09518 -0.20256 -0.15167 -0.24696 -0.13560 10 1PX -0.15673 0.17951 -0.01729 -0.10857 0.12449 11 1PY -0.02405 -0.10236 0.20916 -0.26028 0.11078 12 1PZ 0.02598 -0.03983 0.03573 -0.00274 -0.04648 13 4 C 1S 0.03930 -0.16139 0.23351 -0.15100 0.17305 14 1PX 0.12423 0.18606 0.04465 -0.16049 -0.14675 15 1PY -0.01199 0.16722 0.06164 0.30385 0.07639 16 1PZ -0.02026 -0.01271 0.01568 0.05688 -0.00954 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX 0.13414 -0.09448 0.22510 0.03825 0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00786 20 1PZ -0.01979 0.02020 -0.03306 0.01074 -0.05330 21 6 C 1S -0.30395 0.20405 -0.19990 -0.18957 -0.19939 22 1PX -0.04543 -0.12796 -0.01362 0.14635 0.07446 23 1PY -0.14226 -0.12137 -0.18579 0.18246 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00670 -0.03108 25 7 H 1S -0.13193 0.16040 -0.07205 0.05885 0.19163 26 8 H 1S 0.07444 0.17057 0.15003 -0.04169 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 28 10 C 1S -0.26759 0.31441 -0.13767 0.06770 0.23353 29 1PX -0.10363 0.08409 0.19902 0.10282 0.03270 30 1PY -0.01933 -0.06455 0.11161 -0.13227 -0.14136 31 1PZ 0.02039 -0.02009 0.01180 -0.01814 -0.11084 32 11 C 1S 0.26724 0.36152 0.00287 0.05394 -0.19462 33 1PX 0.02468 -0.00764 -0.20671 -0.02033 -0.03693 34 1PY 0.02920 0.09682 -0.06649 0.12562 -0.10098 35 1PZ -0.01279 0.00907 0.09354 0.02364 -0.12231 36 12 H 1S -0.13636 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12957 -0.11679 -0.17517 38 14 H 1S 0.11734 0.17854 0.01148 0.06190 -0.18261 39 15 S 1S -0.23112 0.01714 0.36661 0.12660 -0.26999 40 1PX 0.10937 -0.07922 -0.05869 0.00422 -0.01585 41 1PY 0.00998 -0.18427 0.05599 -0.02314 -0.07832 42 1PZ 0.17817 -0.00187 -0.13372 -0.03991 -0.01468 43 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 44 1D+1 -0.01157 0.00263 0.00681 0.00200 0.00784 45 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 46 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 48 16 O 1S -0.05567 -0.26160 -0.17264 0.02038 0.22707 49 1PX -0.13415 -0.17680 0.12974 0.05775 0.00498 50 1PY 0.18882 0.14538 -0.27959 -0.01303 0.07406 51 1PZ 0.02182 0.01934 0.03757 0.00463 -0.16486 52 17 O 1S 0.29070 -0.06046 -0.34085 -0.09745 0.30247 53 1PX 0.02054 -0.02327 -0.01833 0.00439 0.00854 54 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03456 55 1PZ -0.00463 0.00240 -0.09484 -0.03717 0.17967 56 18 H 1S 0.12794 0.19476 -0.03868 0.07555 -0.08693 57 19 H 1S -0.10371 0.16863 -0.11287 0.09998 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03272 0.00294 0.07374 -0.14169 -0.09298 2 1PX 0.24330 0.02479 0.11954 0.30311 -0.07661 3 1PY 0.12540 0.26025 -0.12046 0.07671 0.06917 4 1PZ -0.02825 0.02174 0.00223 -0.06596 0.08577 5 2 C 1S -0.03040 -0.06279 -0.06215 0.15452 0.05208 6 1PX -0.06116 0.15244 -0.19258 -0.13854 0.11587 7 1PY 0.23948 0.17705 0.07146 -0.09978 -0.23136 8 1PZ 0.03571 -0.01026 0.08631 -0.03119 0.07368 9 3 C 1S -0.07659 -0.01902 0.00055 -0.19548 -0.12549 10 1PX -0.18173 -0.12669 0.15680 -0.07452 -0.06235 11 1PY 0.09916 -0.17465 0.06665 0.10954 -0.01090 12 1PZ 0.04986 -0.00052 0.07458 -0.06753 0.22030 13 4 C 1S -0.06727 -0.03189 -0.10499 0.08025 0.18445 14 1PX -0.19626 -0.14084 0.04770 0.17809 -0.02000 15 1PY -0.12922 0.14328 -0.14385 0.05266 0.08508 16 1PZ -0.01036 0.09709 0.15915 -0.07074 0.18044 17 5 C 1S -0.01012 -0.07908 0.10513 -0.12601 -0.06167 18 1PX -0.00887 0.17094 -0.15471 -0.14222 0.17807 19 1PY -0.24563 -0.15306 0.00212 -0.21849 -0.17676 20 1PZ -0.03409 -0.01512 0.11389 -0.02142 0.04548 21 6 C 1S -0.05379 0.01536 -0.08217 0.14430 0.08694 22 1PX 0.27350 0.04999 0.25876 0.05907 -0.13656 23 1PY -0.09290 -0.24803 0.06119 0.10821 -0.02855 24 1PZ -0.05768 -0.02028 0.00883 -0.01678 0.07907 25 7 H 1S 0.01088 0.12470 -0.00986 0.19533 -0.18391 26 8 H 1S -0.19255 -0.11044 0.01830 -0.27641 -0.02793 27 9 H 1S -0.17130 -0.13563 -0.09585 0.14267 0.19529 28 10 C 1S 0.02310 0.06462 0.06721 0.01795 -0.00309 29 1PX 0.26119 -0.07559 -0.04934 0.19606 0.11353 30 1PY -0.07668 -0.21661 0.06325 -0.01944 -0.32556 31 1PZ 0.03148 -0.11427 0.04820 -0.26716 0.34285 32 11 C 1S 0.00086 0.08958 -0.00256 0.06091 -0.05587 33 1PX 0.22517 -0.08759 0.26004 -0.14945 0.02638 34 1PY 0.10783 0.25411 -0.12653 -0.19204 -0.25216 35 1PZ -0.15301 0.26915 0.39486 -0.01273 0.15411 36 12 H 1S -0.16355 -0.14487 0.06844 -0.21094 -0.16604 37 13 H 1S -0.21476 -0.09402 -0.17975 0.06742 0.13180 38 14 H 1S -0.03599 0.25322 0.23966 -0.04670 0.00192 39 15 S 1S 0.13968 -0.03118 -0.13672 -0.06130 -0.05877 40 1PX -0.01715 0.12624 -0.14330 -0.09195 -0.02794 41 1PY -0.27243 0.21301 0.10553 0.03518 -0.09375 42 1PZ 0.05153 -0.05891 0.02795 -0.16317 0.09619 43 1D 0 0.01174 -0.01152 -0.04005 -0.02420 -0.01034 44 1D+1 -0.00087 0.00124 -0.01259 0.01687 -0.02016 45 1D-1 0.02497 -0.01153 0.01899 -0.00526 -0.00945 46 1D+2 0.02427 -0.04087 -0.00847 -0.00942 -0.01163 47 1D-2 0.02974 -0.00831 -0.01016 -0.01163 0.00460 48 16 O 1S -0.01350 0.06312 -0.13125 -0.05574 0.05273 49 1PX -0.19500 0.38362 -0.07891 -0.09888 -0.06310 50 1PY 0.28477 -0.10578 -0.01695 -0.24659 0.06106 51 1PZ -0.03830 0.08483 0.38559 -0.03604 0.09953 52 17 O 1S -0.16622 0.08477 0.05990 0.22276 -0.06292 53 1PX -0.00812 0.07146 -0.10979 -0.02897 -0.05325 54 1PY -0.13163 0.12244 0.10586 0.04041 -0.08440 55 1PZ -0.13837 0.07703 0.11348 0.25301 -0.04333 56 18 H 1S 0.08584 0.06796 -0.26527 -0.05024 -0.23572 57 19 H 1S 0.06516 0.11506 0.00399 -0.04898 0.30590 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S 0.05475 -0.03962 0.01135 -0.04072 -0.00541 2 1PX 0.15714 0.03245 0.04978 -0.26223 -0.17570 3 1PY 0.15763 -0.25590 0.00778 0.07450 -0.17775 4 1PZ 0.04929 0.03156 -0.00452 0.03536 -0.13986 5 2 C 1S 0.00386 0.00896 0.05984 0.02164 -0.04170 6 1PX 0.02825 -0.13749 0.10250 0.23814 0.04718 7 1PY 0.18053 -0.01852 0.37313 -0.18004 0.09673 8 1PZ 0.11587 0.10397 0.01156 -0.07985 -0.12145 9 3 C 1S 0.02540 0.04757 0.02965 0.00666 0.00636 10 1PX 0.07630 -0.00594 -0.36421 -0.08644 -0.18937 11 1PY -0.19423 0.26565 0.01731 -0.07988 0.05585 12 1PZ 0.14645 0.15151 0.04925 -0.02764 -0.05472 13 4 C 1S -0.11164 0.03523 -0.01079 -0.04480 -0.01696 14 1PX 0.12697 -0.00129 0.05432 -0.31108 -0.12117 15 1PY 0.15322 -0.27677 -0.01596 0.01551 -0.08993 16 1PZ 0.04622 0.08449 0.03130 0.05756 -0.21259 17 5 C 1S 0.00311 -0.05617 -0.03448 0.05024 0.01209 18 1PX -0.03162 -0.10466 0.10404 0.21062 -0.09302 19 1PY 0.13005 -0.03885 0.39666 -0.11542 -0.08554 20 1PZ 0.05440 0.08729 0.04729 -0.04478 -0.20528 21 6 C 1S -0.01136 0.00303 -0.05744 -0.00887 -0.03669 22 1PX 0.10690 -0.09901 -0.33926 -0.05886 -0.01290 23 1PY -0.15493 0.26067 -0.00865 -0.11304 0.18085 24 1PZ 0.00673 0.09726 0.06899 -0.00675 -0.16829 25 7 H 1S -0.30525 -0.06001 0.12678 0.01868 -0.09872 26 8 H 1S -0.12492 0.06799 -0.02730 0.10859 0.17994 27 9 H 1S -0.13533 0.00515 -0.23200 0.15342 -0.07866 28 10 C 1S 0.00059 0.02615 -0.03039 -0.03389 -0.01454 29 1PX -0.00867 0.20624 0.25898 0.17394 0.07514 30 1PY 0.12259 -0.00710 -0.14192 0.33961 -0.29164 31 1PZ 0.43075 0.12783 -0.16201 -0.09794 0.18139 32 11 C 1S 0.02995 0.02618 -0.01931 -0.03002 0.03373 33 1PX -0.19025 -0.03199 0.06858 0.19701 0.03965 34 1PY 0.00627 0.34793 -0.14692 0.13074 0.09459 35 1PZ -0.12079 0.12850 0.09708 0.06226 -0.21057 36 12 H 1S 0.10142 -0.03745 0.26631 -0.07176 -0.06893 37 13 H 1S -0.12041 0.15841 0.19675 -0.00252 0.02249 38 14 H 1S -0.08365 0.18738 0.02461 0.09071 -0.09148 39 15 S 1S -0.03962 0.02812 0.02117 0.04188 -0.00759 40 1PX -0.23771 -0.01206 -0.02530 -0.27379 -0.11934 41 1PY -0.04548 -0.13390 -0.10272 -0.12489 0.22784 42 1PZ -0.11302 -0.13520 -0.06316 -0.14852 -0.03702 43 1D 0 -0.04045 -0.03160 -0.01527 -0.04634 -0.04461 44 1D+1 -0.02352 -0.00644 0.00736 -0.01908 -0.03095 45 1D-1 -0.04097 -0.02023 0.00087 0.00575 0.02735 46 1D+2 0.00521 -0.00467 -0.00793 0.01645 -0.03126 47 1D-2 0.00393 0.03983 -0.00216 0.01109 -0.01690 48 16 O 1S 0.02688 0.13612 -0.01927 -0.06036 -0.14738 49 1PX -0.03671 0.36468 -0.12689 -0.12683 -0.10481 50 1PY -0.22165 0.09979 -0.01970 0.00647 -0.19945 51 1PZ -0.20618 -0.20014 0.07614 0.06875 0.22098 52 17 O 1S 0.14511 0.12455 0.05673 0.13656 0.04446 53 1PX -0.20342 -0.01567 -0.00623 -0.25555 -0.17079 54 1PY -0.07117 -0.11815 -0.07588 -0.07643 0.30086 55 1PZ 0.24511 0.20511 0.09640 0.26300 0.11637 56 18 H 1S 0.09794 0.15164 -0.14017 0.00225 0.17266 57 19 H 1S 0.05404 0.06502 0.02342 -0.25375 0.24123 21 22 23 24 25 O O O O O Eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 1 1 C 1S 0.01661 -0.02117 0.00146 -0.01028 -0.00235 2 1PX -0.23392 0.17813 -0.05798 0.16924 -0.06880 3 1PY -0.10801 -0.06148 -0.29803 -0.16134 -0.00632 4 1PZ 0.29182 0.26633 -0.04688 -0.04033 -0.16271 5 2 C 1S -0.04124 0.02062 -0.01013 0.00509 0.02296 6 1PX 0.25943 -0.07923 0.03945 -0.16562 0.05778 7 1PY -0.01042 0.02232 0.27549 0.14826 0.05378 8 1PZ 0.18946 0.27458 -0.02757 0.05863 -0.09599 9 3 C 1S 0.03742 -0.03126 0.00382 0.00330 -0.00305 10 1PX -0.13705 0.06064 -0.08392 0.15840 -0.04151 11 1PY -0.06204 0.00233 -0.24966 -0.16776 -0.06969 12 1PZ 0.18385 0.15807 -0.05276 -0.01541 0.05097 13 4 C 1S -0.04707 0.01121 -0.00520 -0.00800 -0.00019 14 1PX 0.09704 -0.12337 0.00516 -0.23356 0.05357 15 1PY -0.05400 -0.00149 0.24357 0.16695 0.06797 16 1PZ 0.15185 0.16559 0.06099 0.02810 0.09730 17 5 C 1S 0.04158 -0.01935 -0.00738 0.00502 0.00362 18 1PX -0.14904 0.18895 -0.04377 0.21628 -0.02498 19 1PY -0.11629 -0.03442 -0.27572 -0.15435 -0.02479 20 1PZ 0.24587 0.20448 0.00438 -0.07703 -0.03256 21 6 C 1S -0.03198 0.00636 -0.00459 0.00436 0.00004 22 1PX 0.26944 -0.13474 0.03482 -0.20358 0.00265 23 1PY 0.03404 0.01470 0.30101 0.15517 0.03942 24 1PZ 0.22386 0.31817 0.02007 0.03075 -0.14680 25 7 H 1S 0.07215 0.11265 0.05326 -0.11176 -0.05594 26 8 H 1S 0.23269 -0.08433 0.18049 -0.04788 0.04077 27 9 H 1S -0.01510 -0.03277 -0.23120 -0.13912 -0.02477 28 10 C 1S -0.05466 0.04810 -0.01786 0.07793 0.05629 29 1PX 0.06049 -0.03711 -0.11419 -0.13435 0.17680 30 1PY -0.09925 0.04261 0.03581 0.18244 0.14166 31 1PZ -0.11301 -0.12761 -0.09824 0.15995 0.09706 32 11 C 1S 0.06964 -0.04670 0.03258 -0.01066 -0.00484 33 1PX -0.01887 0.01828 -0.13514 0.11622 -0.00352 34 1PY -0.06465 0.11037 -0.10200 -0.00663 -0.10411 35 1PZ -0.10574 -0.21377 0.12682 -0.05984 0.16495 36 12 H 1S -0.03834 -0.03083 -0.23326 -0.14864 -0.02520 37 13 H 1S -0.16571 0.15287 0.08018 0.21463 -0.01148 38 14 H 1S -0.05639 -0.13594 0.05798 -0.04203 0.11000 39 15 S 1S 0.11094 -0.08444 -0.09939 0.11570 0.04820 40 1PX 0.17668 -0.15157 -0.11447 0.15295 0.00092 41 1PY 0.00041 0.20631 -0.06108 -0.02263 -0.05057 42 1PZ -0.13584 0.09744 0.11336 -0.11751 -0.05931 43 1D 0 -0.01546 0.03502 0.07196 -0.07293 0.01351 44 1D+1 0.05749 -0.03658 -0.04244 0.08117 0.03580 45 1D-1 -0.01315 0.08358 -0.05175 -0.00772 0.17105 46 1D+2 0.00035 0.00946 -0.00060 0.01304 0.07040 47 1D-2 -0.02368 0.01104 -0.01914 -0.00456 0.08099 48 16 O 1S -0.06515 -0.05614 0.08622 -0.06928 0.04299 49 1PX -0.20559 -0.04210 -0.00905 -0.13929 -0.07791 50 1PY -0.19498 0.05043 -0.06482 -0.03409 0.19508 51 1PZ -0.07159 0.01267 -0.19484 0.18913 -0.44433 52 17 O 1S 0.06544 -0.05878 -0.06782 0.06846 0.01249 53 1PX 0.32795 -0.26675 -0.29555 0.48141 0.16411 54 1PY -0.00466 0.41243 -0.23185 -0.03247 0.65657 55 1PZ 0.11280 -0.15869 -0.19352 0.20816 -0.02757 56 18 H 1S 0.05387 0.14622 -0.09940 -0.00050 -0.16343 57 19 H 1S 0.00224 -0.05194 -0.07941 -0.03743 -0.03534 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S 0.00593 -0.00203 -0.00234 -0.01216 -0.00109 2 1PX -0.03922 0.03919 -0.07772 -0.03473 0.08377 3 1PY -0.04122 -0.02340 0.03867 0.00304 -0.04603 4 1PZ 0.09563 0.27798 -0.41920 0.03835 0.51490 5 2 C 1S 0.03088 0.00526 0.00603 0.03497 -0.00184 6 1PX 0.11887 0.10248 0.01872 0.05429 -0.07721 7 1PY 0.07097 -0.04944 -0.00224 0.02629 0.03817 8 1PZ 0.06734 0.55948 0.03050 -0.10124 -0.44372 9 3 C 1S -0.00617 -0.00271 -0.00334 -0.02587 -0.00149 10 1PX -0.06085 0.02701 0.06007 -0.10857 -0.01687 11 1PY -0.11493 -0.01990 -0.03649 0.03262 0.01133 12 1PZ 0.00676 0.25471 0.47443 -0.08455 -0.07426 13 4 C 1S 0.07188 -0.00915 -0.00273 -0.01922 -0.00113 14 1PX 0.20278 -0.04906 0.08380 -0.00573 0.08266 15 1PY 0.19675 0.01849 -0.04441 0.01643 -0.05136 16 1PZ -0.10144 -0.24583 0.48671 -0.08015 0.51428 17 5 C 1S -0.01553 0.00020 -0.00338 -0.01319 -0.00121 18 1PX -0.10807 -0.09048 -0.00048 -0.02035 -0.07697 19 1PY -0.03313 0.05377 -0.00473 -0.00449 0.04406 20 1PZ -0.02808 -0.55296 0.04286 0.06110 -0.46022 21 6 C 1S 0.01533 -0.00116 0.00072 -0.00014 0.00023 22 1PX 0.09858 -0.04875 -0.06440 0.03326 -0.00684 23 1PY 0.05108 0.02488 0.04003 -0.00702 0.00261 24 1PZ 0.02572 -0.29281 -0.42322 0.11345 -0.03982 25 7 H 1S -0.00477 0.06601 0.11842 -0.02971 -0.00819 26 8 H 1S 0.06426 0.00331 0.00483 0.02358 -0.00005 27 9 H 1S -0.04749 0.00319 0.00293 0.00869 -0.00039 28 10 C 1S 0.03106 0.01540 0.01701 0.12830 -0.01454 29 1PX 0.14531 0.03398 0.02746 0.32347 -0.03013 30 1PY 0.13347 0.04036 0.03909 0.19116 -0.02379 31 1PZ 0.01032 -0.06763 -0.12070 0.10308 -0.00751 32 11 C 1S -0.00102 0.00159 -0.00700 -0.02297 -0.01013 33 1PX -0.14815 0.00919 -0.05274 -0.11531 -0.02217 34 1PY -0.17796 0.00289 0.03800 0.08571 0.01117 35 1PZ -0.13826 0.09477 -0.15368 0.01161 -0.00585 36 12 H 1S -0.04336 0.00073 -0.00093 -0.00288 -0.00034 37 13 H 1S -0.04600 -0.00121 -0.00379 -0.01302 -0.00061 38 14 H 1S -0.21833 0.08681 -0.14810 -0.00788 -0.07384 39 15 S 1S 0.09207 -0.07609 -0.07314 -0.39556 0.02820 40 1PX 0.02042 -0.04077 -0.04122 -0.42209 -0.05084 41 1PY -0.06582 0.00558 0.05862 0.04948 -0.00239 42 1PZ -0.02988 0.03706 0.04737 0.23836 0.03876 43 1D 0 -0.08850 0.02801 0.00681 0.03486 -0.02212 44 1D+1 -0.03609 0.02727 0.02535 0.18469 0.00370 45 1D-1 0.07246 -0.00591 -0.02279 -0.01701 -0.00019 46 1D+2 -0.00480 0.00140 -0.01440 -0.02497 -0.00076 47 1D-2 0.06177 0.00158 -0.00706 0.05804 -0.00434 48 16 O 1S 0.01706 0.01642 -0.00781 0.06173 0.00511 49 1PX 0.40857 -0.01573 0.03137 0.09081 -0.01630 50 1PY 0.48327 -0.05349 -0.02455 -0.14353 0.01790 51 1PZ 0.41217 -0.05389 0.13897 0.14501 -0.00407 52 17 O 1S 0.02335 -0.00977 -0.00889 -0.03845 -0.01322 53 1PX -0.06071 0.05399 0.05408 0.43897 0.02359 54 1PY 0.08888 -0.01706 -0.09517 -0.03711 0.00380 55 1PZ 0.17607 -0.07784 -0.04315 -0.24071 0.03952 56 18 H 1S -0.02150 -0.05507 0.13174 0.05843 0.06213 57 19 H 1S -0.07883 -0.04591 -0.07264 -0.02246 0.00370 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04946 0.09008 1 1 C 1S -0.00046 -0.00403 0.00272 -0.00773 -0.00111 2 1PX -0.03326 -0.00775 -0.01747 -0.00113 0.06885 3 1PY 0.01889 0.00416 0.01025 0.00150 -0.03959 4 1PZ -0.19343 -0.00837 -0.11538 0.04666 0.41509 5 2 C 1S 0.00984 0.00552 -0.02769 0.03286 -0.00091 6 1PX -0.04324 0.00989 -0.03401 0.03361 -0.06831 7 1PY 0.03511 0.00768 -0.02002 0.02392 0.03163 8 1PZ -0.33077 0.02002 -0.00047 -0.00758 -0.39549 9 3 C 1S -0.00092 -0.06289 -0.00174 -0.00782 -0.00218 10 1PX 0.10081 -0.06208 -0.01233 0.00049 0.06510 11 1PY -0.05380 0.00625 -0.00171 0.03551 -0.04437 12 1PZ 0.55733 -0.00084 0.13391 -0.03686 0.39048 13 4 C 1S -0.00431 0.02045 0.01720 -0.03487 0.00861 14 1PX -0.03523 0.02325 -0.01491 -0.02960 -0.05404 15 1PY 0.02272 0.00303 -0.00058 0.00366 0.03251 16 1PZ -0.21325 -0.01375 -0.07721 0.00076 -0.37390 17 5 C 1S 0.00706 0.01642 -0.02351 0.00003 -0.00038 18 1PX -0.04769 0.01923 -0.03781 0.00615 0.06600 19 1PY 0.02864 -0.00498 0.01616 -0.00565 -0.03674 20 1PZ -0.33339 0.01794 -0.05258 0.04500 0.38883 21 6 C 1S -0.00227 -0.00464 0.00395 -0.00344 0.00276 22 1PX 0.08473 -0.00604 0.02715 -0.01281 -0.06562 23 1PY -0.04933 -0.00005 -0.01131 0.00635 0.03656 24 1PZ 0.53037 -0.01075 0.14323 -0.06225 -0.41109 25 7 H 1S 0.08352 0.01200 0.06768 0.07370 0.07667 26 8 H 1S 0.00141 0.00238 -0.00690 0.00943 0.00006 27 9 H 1S -0.00098 -0.00210 0.00055 0.00740 -0.00446 28 10 C 1S 0.04189 -0.02151 -0.14877 0.17877 -0.02388 29 1PX 0.07312 -0.08258 -0.28121 0.28654 -0.03608 30 1PY 0.05224 -0.06317 -0.18588 0.21420 -0.03545 31 1PZ 0.01151 -0.02062 -0.12872 0.09905 0.00248 32 11 C 1S 0.02105 0.06275 -0.07731 -0.01022 0.00503 33 1PX 0.04753 0.19503 -0.16038 -0.05467 0.01855 34 1PY -0.02974 -0.11447 0.09689 0.00581 -0.00348 35 1PZ -0.00785 -0.06623 0.06290 0.00667 -0.02492 36 12 H 1S -0.00144 0.00325 0.00171 -0.00246 0.00248 37 13 H 1S 0.00188 0.00294 -0.00592 -0.00042 -0.00043 38 14 H 1S 0.03229 0.01184 0.02480 0.03102 0.06627 39 15 S 1S -0.04842 0.15617 0.21156 -0.01725 0.00634 40 1PX 0.13011 -0.35303 -0.34424 0.44871 -0.03242 41 1PY 0.10343 0.61411 -0.26978 0.26582 -0.03812 42 1PZ -0.07127 0.02095 0.47053 0.53150 -0.00226 43 1D 0 0.04023 0.00035 -0.24777 -0.31403 0.00637 44 1D+1 -0.01365 0.02238 0.02914 0.00512 -0.00501 45 1D-1 -0.00423 -0.04487 -0.01443 -0.04489 -0.00871 46 1D+2 0.02192 0.07887 -0.05853 0.07614 -0.01686 47 1D-2 0.01807 0.10459 -0.08847 0.08294 -0.01961 48 16 O 1S -0.02743 -0.19544 0.09612 0.02884 -0.00368 49 1PX 0.01067 0.08524 -0.06156 -0.09904 0.02612 50 1PY -0.00700 0.31176 0.01409 -0.09021 -0.00887 51 1PZ -0.01840 -0.31344 -0.01001 -0.08216 -0.00255 52 17 O 1S 0.02196 -0.03527 -0.14029 -0.13230 -0.00008 53 1PX -0.04836 0.15248 0.13770 -0.16205 0.01351 54 1PY -0.04937 -0.26843 0.13907 -0.07379 0.01527 55 1PZ -0.06191 0.15918 0.35154 0.24821 0.00157 56 18 H 1S -0.03042 -0.07756 -0.00250 -0.00190 -0.05334 57 19 H 1S -0.04234 0.05044 -0.06544 0.00132 -0.05834 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13721 0.16166 0.17055 1 1 C 1S 0.01094 0.07189 -0.03401 0.07906 -0.00005 2 1PX 0.03513 0.12865 -0.09099 -0.03884 0.27335 3 1PY -0.04164 -0.02920 0.16670 0.23948 -0.01772 4 1PZ -0.02189 -0.02314 0.02739 0.03170 -0.04292 5 2 C 1S -0.00198 0.04430 0.11843 -0.01317 0.01763 6 1PX 0.03491 0.21335 0.03177 -0.02974 0.40070 7 1PY -0.02415 0.03644 0.16018 0.16488 0.12062 8 1PZ 0.00667 -0.03296 0.01299 0.01226 -0.06383 9 3 C 1S -0.00246 0.13281 -0.25409 0.33319 -0.29936 10 1PX 0.11074 0.39203 -0.24509 0.20946 0.11043 11 1PY -0.15774 -0.04515 0.30195 0.34911 0.23300 12 1PZ -0.05408 -0.06559 0.06197 0.01219 0.02647 13 4 C 1S -0.03725 0.14609 0.19066 -0.32167 -0.27650 14 1PX 0.08657 0.39274 0.18528 -0.26315 0.04792 15 1PY -0.14515 0.20515 0.29514 0.31446 -0.22478 16 1PZ 0.00526 -0.04470 0.01099 0.06851 -0.04561 17 5 C 1S 0.11149 0.02027 -0.08139 0.02057 0.00750 18 1PX 0.13664 0.19980 -0.02502 -0.01496 0.32454 19 1PY -0.07660 0.03070 0.11993 0.17287 -0.05873 20 1PZ -0.04746 -0.02931 0.01016 0.02082 -0.05288 21 6 C 1S -0.01199 0.07687 0.01258 -0.08192 -0.01238 22 1PX -0.00223 0.13325 0.05148 -0.01205 0.21920 23 1PY -0.04251 0.08259 0.16557 0.23767 0.00749 24 1PZ 0.01052 -0.01415 0.00974 0.02196 -0.03751 25 7 H 1S -0.00948 -0.07406 0.09774 -0.06649 -0.04661 26 8 H 1S -0.00513 0.06118 0.07500 0.04641 0.25483 27 9 H 1S -0.04397 -0.03188 0.09232 0.22782 0.07208 28 10 C 1S -0.04752 -0.15852 0.12973 -0.11663 0.00166 29 1PX 0.10273 0.28253 -0.31884 0.12243 -0.14089 30 1PY -0.07753 -0.21017 0.25449 -0.06683 0.14804 31 1PZ -0.02747 -0.11581 0.10969 -0.12354 -0.06888 32 11 C 1S 0.20853 -0.26228 -0.11212 0.17945 0.05412 33 1PX 0.46517 0.22441 0.39092 -0.04955 -0.18635 34 1PY -0.34466 0.36808 0.16006 -0.13913 -0.12229 35 1PZ -0.17149 0.02775 -0.04822 -0.04650 0.04119 36 12 H 1S 0.02879 -0.05690 -0.07945 -0.23627 0.08777 37 13 H 1S 0.04965 0.04748 -0.06115 -0.05963 0.24841 38 14 H 1S 0.02378 -0.01120 -0.02058 -0.03702 0.00478 39 15 S 1S -0.06132 0.01371 -0.02300 0.00241 0.00774 40 1PX -0.00251 -0.02046 0.03827 -0.03063 -0.01088 41 1PY -0.21543 0.05874 -0.09882 -0.01663 -0.01878 42 1PZ 0.16291 0.00985 0.02253 0.02073 -0.00834 43 1D 0 -0.08478 0.00308 -0.01761 0.00178 0.01067 44 1D+1 0.05074 0.01931 0.00144 0.01614 -0.04310 45 1D-1 -0.15496 0.01966 -0.11116 -0.03136 0.03485 46 1D+2 -0.18530 -0.02248 -0.00613 -0.07864 0.07609 47 1D-2 -0.03948 -0.00468 -0.08043 -0.01988 -0.05404 48 16 O 1S -0.11412 0.00396 -0.03710 -0.01924 0.02170 49 1PX 0.42232 -0.12097 0.08104 0.07695 0.00191 50 1PY -0.23368 -0.00223 -0.10947 0.00086 0.04033 51 1PZ -0.15911 0.00866 -0.03368 -0.03073 0.02159 52 17 O 1S -0.02707 -0.00564 -0.00028 -0.00541 0.00038 53 1PX -0.00641 0.00141 -0.00831 0.00552 0.01529 54 1PY 0.10404 -0.01975 0.05523 0.01341 -0.00141 55 1PZ 0.02386 0.01713 -0.01065 0.01047 0.00188 56 18 H 1S 0.11922 -0.03515 0.00193 -0.08224 0.04752 57 19 H 1S -0.07501 -0.03006 0.11412 0.09969 0.18455 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18554 0.19296 1 1 C 1S 0.10795 -0.14236 0.12365 -0.17583 0.01791 2 1PX -0.11850 -0.03676 0.22536 -0.30329 0.01280 3 1PY 0.44998 -0.18035 -0.02190 0.09931 -0.03729 4 1PZ 0.05700 -0.01736 -0.05030 0.05524 -0.00015 5 2 C 1S -0.00177 -0.14176 -0.02786 0.34229 -0.03815 6 1PX -0.21961 -0.21312 0.31912 -0.07907 -0.00772 7 1PY 0.04359 -0.13438 -0.00249 0.31530 -0.03168 8 1PZ 0.04876 0.03961 -0.02129 0.05078 -0.01371 9 3 C 1S -0.07553 0.29665 -0.10372 -0.13053 0.06460 10 1PX -0.05664 -0.27274 0.15690 0.22774 -0.01108 11 1PY -0.27599 0.13063 0.10943 0.12834 0.00922 12 1PZ -0.03705 0.01098 -0.09454 -0.04498 0.03941 13 4 C 1S 0.03277 -0.32816 0.11817 -0.17286 0.00612 14 1PX 0.08101 0.22475 -0.22806 0.21952 -0.04719 15 1PY -0.30556 0.13092 0.05576 -0.07746 0.08521 16 1PZ -0.03959 -0.01099 0.07078 -0.04818 -0.08339 17 5 C 1S -0.05102 0.05494 -0.11246 0.35594 -0.02626 18 1PX 0.30810 0.34919 -0.21225 -0.02361 -0.01563 19 1PY 0.13514 -0.00912 0.08932 -0.31191 0.04014 20 1PZ -0.03818 -0.06323 0.03306 -0.02246 0.04321 21 6 C 1S -0.07634 0.18719 -0.04794 -0.18021 0.03731 22 1PX 0.16214 0.22124 -0.03102 -0.28414 0.00299 23 1PY 0.49741 -0.12512 0.00583 -0.13502 -0.00056 24 1PZ 0.01974 -0.04398 0.01049 0.03309 -0.01346 25 7 H 1S 0.07743 0.34416 0.42603 0.13540 0.00068 26 8 H 1S 0.08027 -0.02358 0.08547 -0.05755 -0.02540 27 9 H 1S 0.08392 0.00328 0.00700 0.05325 -0.00284 28 10 C 1S 0.04707 -0.07284 -0.02234 -0.03720 -0.03648 29 1PX 0.01531 -0.01547 0.00415 0.00168 0.01106 30 1PY -0.10088 -0.01890 -0.21008 -0.08527 0.00993 31 1PZ 0.12149 0.28097 0.42899 0.12066 -0.02887 32 11 C 1S -0.04377 0.07933 0.01532 -0.01231 -0.06543 33 1PX -0.08226 -0.00355 0.00262 -0.05193 0.15863 34 1PY -0.04926 0.06948 -0.05118 0.03379 -0.18571 35 1PZ 0.03713 0.01593 -0.00309 0.07824 0.57985 36 12 H 1S -0.08184 -0.00243 -0.01828 0.02245 -0.03086 37 13 H 1S -0.00974 0.12471 0.00593 -0.06004 -0.02454 38 14 H 1S 0.03623 -0.10229 0.00637 -0.05967 -0.44342 39 15 S 1S 0.00011 -0.00724 -0.00717 0.00269 0.00363 40 1PX 0.00205 -0.00541 -0.02297 -0.02220 -0.00910 41 1PY 0.02257 0.00268 0.00952 0.00714 0.01403 42 1PZ -0.01773 -0.01738 -0.03499 -0.01385 0.01722 43 1D 0 -0.00061 0.00528 0.01242 0.01065 0.00146 44 1D+1 -0.04133 -0.09284 -0.18462 -0.14824 -0.06221 45 1D-1 0.06132 -0.03862 -0.04922 0.02820 0.12717 46 1D+2 0.03118 0.00142 -0.01982 0.04195 0.13000 47 1D-2 0.05883 0.00457 0.01566 -0.04634 0.01666 48 16 O 1S 0.01397 0.00100 -0.00848 0.01574 0.00827 49 1PX -0.03246 0.00003 0.00390 -0.02924 -0.01795 50 1PY 0.01509 -0.00382 -0.00034 0.01870 -0.00811 51 1PZ 0.01660 -0.00162 -0.00582 0.01000 -0.05401 52 17 O 1S 0.00418 0.00518 0.00936 0.00257 -0.00536 53 1PX 0.00722 0.02168 0.04642 0.03899 0.01592 54 1PY -0.02154 0.00939 0.00694 -0.00596 -0.02942 55 1PZ -0.00675 -0.01085 -0.01848 -0.00314 0.01400 56 18 H 1S 0.08698 -0.10557 0.02511 0.03378 0.56632 57 19 H 1S -0.20438 -0.10526 -0.40483 -0.10064 0.04893 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21087 1 1 C 1S 0.45536 0.07113 0.06170 -0.05598 -0.04951 2 1PX 0.06884 -0.04579 0.02525 0.05111 -0.00855 3 1PY 0.05097 -0.06268 -0.03264 0.09658 0.03949 4 1PZ -0.00366 0.00131 -0.00698 0.00078 0.00356 5 2 C 1S -0.25845 0.00167 -0.18355 -0.25829 0.06555 6 1PX 0.14625 0.00004 0.01460 -0.14417 -0.02396 7 1PY -0.13059 -0.06869 0.10965 0.22368 0.02559 8 1PZ -0.03839 -0.00378 0.00829 0.04191 0.01020 9 3 C 1S 0.00950 0.06799 0.04854 0.11843 0.00516 10 1PX -0.13117 0.00161 -0.11404 -0.00884 0.12605 11 1PY -0.09509 -0.01771 0.10960 -0.14826 -0.07111 12 1PZ 0.01252 -0.01411 0.02652 -0.01296 -0.04318 13 4 C 1S -0.00564 -0.02189 -0.07093 0.09685 0.01380 14 1PX 0.15136 0.03211 0.11729 -0.02930 -0.03830 15 1PY -0.07239 0.05056 0.13280 0.11300 -0.03578 16 1PZ -0.03655 0.02407 0.00174 0.01689 0.00225 17 5 C 1S 0.30415 0.06459 0.10944 -0.27136 -0.07562 18 1PX -0.10408 0.01489 -0.05936 -0.10445 0.02053 19 1PY -0.07378 0.08517 -0.09057 -0.33393 -0.06016 20 1PZ 0.01328 -0.00163 -0.00061 -0.01581 -0.00898 21 6 C 1S -0.39710 0.05159 -0.17961 -0.15568 0.06721 22 1PX -0.10784 -0.02486 0.02503 0.05955 -0.05347 23 1PY 0.07285 0.01555 -0.10290 -0.00430 0.05586 24 1PZ 0.02122 0.00773 -0.01357 -0.01022 0.01409 25 7 H 1S 0.13974 0.15366 -0.06717 0.03861 0.36020 26 8 H 1S -0.27984 -0.12262 -0.05172 0.12037 0.05283 27 9 H 1S 0.06511 -0.07352 0.24757 0.40286 -0.03700 28 10 C 1S -0.12940 -0.19656 0.12713 -0.09166 -0.36022 29 1PX -0.00409 0.05994 -0.12114 0.10875 0.02167 30 1PY 0.15884 0.15406 -0.15036 0.05741 0.13856 31 1PZ 0.04182 0.01565 0.03014 -0.01909 0.15043 32 11 C 1S 0.10365 -0.36231 -0.26104 -0.04341 -0.09847 33 1PX 0.01187 -0.03624 0.02121 0.05888 -0.07282 34 1PY 0.14826 -0.24940 -0.14436 0.02058 -0.06890 35 1PZ 0.05272 -0.18729 -0.07691 -0.00893 0.04802 36 12 H 1S -0.17566 -0.13725 -0.01510 0.48450 0.10723 37 13 H 1S 0.19783 -0.06473 0.20248 0.15946 -0.11916 38 14 H 1S -0.15704 0.48112 0.27267 0.01141 0.05274 39 15 S 1S -0.00289 -0.02071 0.01508 -0.01207 0.03710 40 1PX 0.00195 -0.04263 0.03360 -0.01955 0.02034 41 1PY -0.00576 0.00415 -0.01522 0.01461 0.00245 42 1PZ 0.00384 0.00944 -0.02731 0.01594 -0.04616 43 1D 0 0.00939 -0.01316 -0.01967 -0.00187 0.11608 44 1D+1 0.00242 -0.38094 0.41426 -0.23769 0.59556 45 1D-1 -0.07882 0.12806 0.29052 -0.06963 -0.29535 46 1D+2 0.03577 0.12694 -0.03604 0.00800 -0.07727 47 1D-2 -0.06714 -0.18071 0.33837 -0.13933 0.04924 48 16 O 1S 0.00694 -0.00503 0.00172 -0.00834 -0.00184 49 1PX -0.00824 0.01357 -0.01162 0.00013 -0.05344 50 1PY 0.00378 0.00591 -0.03108 0.00084 0.11378 51 1PZ -0.00118 0.02875 0.02970 -0.01195 0.02259 52 17 O 1S -0.00114 -0.00040 0.00367 -0.00178 -0.00417 53 1PX 0.00063 0.09334 -0.09326 0.05300 -0.11277 54 1PY 0.02211 -0.02772 -0.06354 0.01266 0.06132 55 1PZ 0.00218 -0.00769 0.00209 -0.00281 0.03297 56 18 H 1S -0.12384 0.28337 0.22048 0.00682 0.11281 57 19 H 1S 0.18521 0.24661 -0.21202 0.09225 0.27043 51 52 53 54 55 V V V V V Eigenvalues -- 0.21695 0.22032 0.22254 0.22630 0.22876 1 1 C 1S -0.01177 -0.34649 -0.07654 -0.09009 -0.00459 2 1PX 0.06386 0.25408 0.23266 -0.27805 -0.00354 3 1PY 0.04552 0.25066 -0.15937 -0.22672 -0.00904 4 1PZ -0.00675 -0.01981 -0.05248 0.02465 0.00114 5 2 C 1S 0.01512 0.01542 -0.33765 0.02246 0.00378 6 1PX 0.01253 -0.18879 0.03400 -0.04657 0.00560 7 1PY -0.02546 -0.10294 0.24133 0.33861 0.01650 8 1PZ -0.00339 0.02155 0.01450 0.03902 -0.00465 9 3 C 1S -0.01065 0.07257 -0.04650 -0.13587 -0.02995 10 1PX 0.04878 -0.04639 -0.07598 0.15381 0.00478 11 1PY -0.04079 -0.12977 -0.13919 -0.14763 -0.01251 12 1PZ -0.01744 -0.00466 0.00082 -0.04291 0.01492 13 4 C 1S 0.03300 0.08562 0.01167 0.17379 0.00893 14 1PX -0.02237 0.01747 0.10185 -0.13446 0.01618 15 1PY -0.02000 -0.00230 -0.14113 -0.13559 -0.02173 16 1PZ 0.01247 -0.00325 -0.03010 0.01070 -0.01331 17 5 C 1S -0.05711 0.22133 0.19284 -0.04464 0.01994 18 1PX 0.00732 -0.20005 0.06721 -0.04584 0.00344 19 1PY -0.06489 0.14190 0.11296 0.33109 0.01210 20 1PZ -0.01097 0.04711 0.00010 0.03827 0.00291 21 6 C 1S 0.06362 -0.21775 0.28709 0.04838 0.00416 22 1PX -0.10394 0.01256 -0.31060 0.33238 -0.00331 23 1PY 0.07446 -0.24078 -0.02771 -0.20430 -0.00920 24 1PZ 0.02511 -0.02484 0.04873 -0.07282 -0.00085 25 7 H 1S 0.19674 0.04385 -0.01662 0.08860 0.00031 26 8 H 1S 0.07911 0.53280 0.13691 -0.23579 -0.00337 27 9 H 1S -0.04436 -0.09353 0.42881 0.26117 0.00602 28 10 C 1S -0.23646 -0.06995 0.02290 -0.11267 -0.06631 29 1PX -0.05104 0.03911 0.00174 0.02964 -0.04617 30 1PY 0.10197 0.04077 0.01251 0.04845 0.09765 31 1PZ 0.05320 0.00047 -0.00242 0.03037 -0.06709 32 11 C 1S 0.17446 -0.02476 0.01037 0.07778 -0.05090 33 1PX 0.08642 0.02299 -0.01786 0.00045 -0.03433 34 1PY 0.08792 0.02484 0.03278 0.03150 0.00820 35 1PZ -0.06079 0.00441 0.00399 0.01038 0.04853 36 12 H 1S 0.10452 -0.28693 -0.21130 -0.23817 -0.02431 37 13 H 1S -0.15988 0.24879 -0.42542 0.29467 -0.00151 38 14 H 1S -0.09686 0.00489 -0.01151 -0.05911 -0.00063 39 15 S 1S -0.02438 -0.00223 -0.00122 -0.00188 0.01074 40 1PX -0.01677 -0.00306 0.00229 -0.00423 -0.00179 41 1PY -0.04590 0.00500 -0.00179 0.00529 -0.02210 42 1PZ 0.02593 0.00384 0.00017 0.00222 -0.00256 43 1D 0 -0.12648 -0.00048 0.00638 -0.01227 0.02868 44 1D+1 0.01236 -0.00955 -0.01418 0.03411 -0.36714 45 1D-1 0.74770 0.01632 -0.07137 0.11129 -0.23871 46 1D+2 -0.07260 -0.00060 0.07390 -0.08190 -0.49367 47 1D-2 0.20031 -0.03478 -0.01668 -0.05712 0.70676 48 16 O 1S 0.00385 -0.00051 0.00520 -0.00186 0.01118 49 1PX 0.08833 -0.00519 -0.00563 0.00965 -0.09871 50 1PY -0.15432 -0.00111 0.00498 -0.00405 -0.00217 51 1PZ -0.02230 -0.00166 0.00913 -0.01499 0.01534 52 17 O 1S 0.00224 -0.00105 0.00021 -0.00050 -0.00033 53 1PX 0.00002 0.00346 0.00162 -0.00314 0.06053 54 1PY -0.13159 -0.00286 0.01389 -0.01866 0.04000 55 1PZ -0.01298 0.00170 -0.00102 0.00143 -0.00144 56 18 H 1S -0.17252 0.01313 -0.01942 -0.05312 0.04602 57 19 H 1S 0.19955 0.07251 -0.02051 0.07871 0.12350 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S -0.02201 0.00197 2 1PX -0.03743 0.00218 3 1PY -0.00226 -0.00081 4 1PZ 0.00603 -0.00064 5 2 C 1S 0.03092 -0.00365 6 1PX -0.01931 0.00164 7 1PY 0.02767 -0.00315 8 1PZ 0.00532 0.00050 9 3 C 1S 0.01722 -0.00379 10 1PX 0.06935 -0.01396 11 1PY -0.02271 0.00177 12 1PZ -0.01083 -0.00317 13 4 C 1S 0.03267 0.00312 14 1PX -0.03760 0.00293 15 1PY 0.00764 0.00122 16 1PZ 0.01581 0.00303 17 5 C 1S -0.03329 0.00010 18 1PX -0.02102 0.00007 19 1PY 0.02397 0.00062 20 1PZ 0.00310 -0.00064 21 6 C 1S -0.00550 0.00033 22 1PX 0.04518 -0.00062 23 1PY -0.01721 0.00057 24 1PZ -0.00826 0.00026 25 7 H 1S 0.02445 -0.01018 26 8 H 1S -0.01114 -0.00023 27 9 H 1S -0.00127 0.00150 28 10 C 1S -0.12673 0.05768 29 1PX -0.03521 0.04083 30 1PY -0.06248 0.03143 31 1PZ -0.05630 0.02491 32 11 C 1S 0.07598 0.02284 33 1PX 0.05762 0.02417 34 1PY 0.02116 0.00300 35 1PZ -0.08236 -0.02711 36 12 H 1S 0.00402 0.00032 37 13 H 1S 0.04135 -0.00073 38 14 H 1S 0.00341 -0.00011 39 15 S 1S -0.01082 0.06506 40 1PX -0.03918 0.05899 41 1PY -0.13726 -0.01559 42 1PZ 0.02923 0.24628 43 1D 0 0.02956 0.86990 44 1D+1 -0.04964 -0.04273 45 1D-1 -0.17050 0.13947 46 1D+2 0.78690 -0.02390 47 1D-2 0.46745 -0.00940 48 16 O 1S 0.02138 0.01630 49 1PX 0.09400 0.03486 50 1PY -0.14612 -0.07579 51 1PZ 0.07800 0.03602 52 17 O 1S -0.00470 -0.13140 53 1PX 0.00881 0.00709 54 1PY 0.05436 0.00782 55 1PZ 0.00668 0.34268 56 18 H 1S -0.07597 -0.01541 57 19 H 1S 0.05116 -0.01762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX -0.05970 1.02899 3 1PY -0.03781 0.04272 1.00156 4 1PZ 0.00567 -0.00305 -0.00520 0.98389 5 2 C 1S 0.29333 0.44495 -0.19897 -0.09106 1.10919 6 1PX -0.43187 -0.46908 0.27176 0.21354 0.00644 7 1PY 0.21596 0.27054 -0.02438 -0.10762 -0.06577 8 1PZ 0.09027 0.21372 -0.10843 0.63815 -0.00803 9 3 C 1S -0.00307 -0.01933 -0.00131 0.00306 0.29614 10 1PX 0.00049 0.00661 -0.00601 -0.00241 -0.39556 11 1PY 0.00234 0.02252 0.00556 -0.00519 -0.27038 12 1PZ 0.00013 0.00100 0.00108 -0.00228 0.04004 13 4 C 1S -0.02365 -0.01051 -0.01113 0.00198 -0.00768 14 1PX 0.01494 -0.00854 0.02185 -0.04910 0.00047 15 1PY 0.00673 0.01715 -0.01418 0.02832 0.01074 16 1PZ -0.00172 -0.05102 0.02435 -0.31812 0.00149 17 5 C 1S 0.00137 -0.00812 -0.00560 0.00117 -0.02403 18 1PX 0.00003 0.00805 0.02088 0.00082 0.00060 19 1PY 0.01074 -0.00897 0.01707 0.00250 0.01665 20 1PZ 0.00096 -0.00168 -0.00141 0.00423 0.00105 21 6 C 1S 0.28859 -0.02875 0.48794 0.04877 0.00153 22 1PX 0.04206 0.11128 0.04092 0.09144 -0.00853 23 1PY -0.48678 0.05003 -0.63158 -0.12489 0.00536 24 1PZ -0.05177 0.09266 -0.12330 0.62245 0.00174 25 7 H 1S 0.00132 0.00257 -0.00097 0.00310 0.00514 26 8 H 1S 0.57122 -0.65105 -0.45782 0.06583 -0.01923 27 9 H 1S -0.01531 -0.01482 0.00350 0.00336 0.56862 28 10 C 1S 0.02425 0.03422 -0.01348 -0.00761 -0.02082 29 1PX -0.03341 -0.04502 0.02166 0.00735 0.02913 30 1PY 0.01298 0.02207 -0.00812 -0.00072 0.01107 31 1PZ 0.00966 0.01173 -0.00466 -0.01461 -0.00853 32 11 C 1S 0.00428 0.00263 -0.00090 0.00228 0.01961 33 1PX -0.00568 0.00038 -0.00207 0.00945 -0.03182 34 1PY -0.00755 -0.00450 -0.00066 -0.00566 -0.02491 35 1PZ -0.00007 0.00400 -0.00211 0.02647 0.00183 36 12 H 1S 0.04454 -0.00224 0.06345 0.00579 0.00917 37 13 H 1S -0.01813 -0.00158 -0.01974 -0.00101 0.04355 38 14 H 1S -0.00135 0.00612 -0.00416 0.04193 -0.00452 39 15 S 1S 0.00057 0.00014 -0.00104 -0.00182 0.00609 40 1PX 0.00763 0.01189 -0.00389 0.00108 -0.03754 41 1PY 0.00355 0.00668 -0.00152 -0.00632 -0.01920 42 1PZ 0.00090 0.00106 0.00011 -0.00222 -0.00309 43 1D 0 -0.00068 -0.00063 0.00007 0.00295 -0.00122 44 1D+1 -0.00253 -0.00360 0.00129 0.00019 0.00946 45 1D-1 -0.00127 -0.00229 0.00086 0.00063 0.00684 46 1D+2 0.00178 0.00332 -0.00091 -0.00105 -0.00122 47 1D-2 -0.00115 -0.00182 0.00092 0.00027 0.00783 48 16 O 1S -0.00038 -0.00110 0.00035 0.00007 0.00494 49 1PX 0.00163 0.00076 0.00099 0.00593 0.00280 50 1PY 0.00191 0.00150 -0.00006 -0.00275 0.00557 51 1PZ -0.00146 -0.00326 0.00120 -0.00468 0.00592 52 17 O 1S -0.00038 -0.00040 0.00013 0.00087 0.00082 53 1PX -0.00179 -0.00333 0.00120 -0.00387 0.01048 54 1PY -0.00175 -0.00313 0.00091 0.00122 0.00819 55 1PZ 0.00091 0.00058 -0.00045 -0.00462 0.00100 56 18 H 1S -0.00170 -0.00755 0.00354 -0.03483 -0.00424 57 19 H 1S 0.00468 0.00645 -0.00106 -0.00319 -0.01317 6 7 8 9 10 6 1PX 0.98327 7 1PY -0.00942 1.07184 8 1PZ 0.00798 0.00454 1.03693 9 3 C 1S 0.40962 0.28453 -0.03908 1.07825 10 1PX -0.37693 -0.35195 0.13762 -0.00791 0.91970 11 1PY -0.35595 -0.13045 -0.01381 0.00280 0.02068 12 1PZ 0.13506 -0.01212 0.61954 0.00269 0.00907 13 4 C 1S -0.01344 -0.01899 -0.00050 0.30997 -0.01867 14 1PX 0.00241 -0.01854 -0.00026 0.05257 0.12644 15 1PY 0.02120 0.01934 -0.00328 -0.48879 0.02350 16 1PZ 0.00521 0.00334 0.01546 -0.05178 0.09256 17 5 C 1S 0.00325 -0.01707 -0.00118 -0.00606 -0.00155 18 1PX -0.03125 0.00186 -0.04735 -0.01312 -0.00231 19 1PY 0.00178 0.00641 0.03132 0.01589 0.01815 20 1PZ -0.04979 0.02911 -0.31930 0.00409 0.00392 21 6 C 1S 0.00266 -0.01091 -0.00138 -0.02453 0.01471 22 1PX 0.01084 0.00858 -0.00329 -0.01368 -0.00504 23 1PY -0.02202 0.01705 0.00525 0.00905 -0.00972 24 1PZ -0.00650 0.00158 -0.01032 0.00180 -0.05535 25 7 H 1S 0.01696 0.00050 0.06250 0.00976 0.00551 26 8 H 1S 0.01631 -0.01169 -0.00329 0.04715 -0.05028 27 9 H 1S 0.05655 -0.79315 -0.07995 -0.01364 0.02479 28 10 C 1S -0.01812 0.00775 0.00396 0.24644 0.38271 29 1PX 0.02546 0.02229 -0.00683 -0.42023 -0.48400 30 1PY -0.01109 -0.00487 0.00798 0.23584 0.32829 31 1PZ -0.01573 0.00469 -0.04030 0.10616 0.15952 32 11 C 1S 0.02510 0.01985 -0.00061 -0.00337 -0.00251 33 1PX -0.03992 -0.03202 0.00751 0.02474 0.00854 34 1PY -0.03107 -0.02147 0.00089 0.01151 -0.01405 35 1PZ 0.00079 0.00285 -0.00908 -0.00385 -0.00941 36 12 H 1S -0.00062 0.00457 0.00019 0.04591 -0.00001 37 13 H 1S -0.05524 0.02839 0.01170 0.00695 -0.00754 38 14 H 1S -0.00639 -0.00400 -0.00292 0.01933 -0.01183 39 15 S 1S 0.00698 0.00245 -0.00509 0.01516 0.01948 40 1PX -0.03383 -0.02166 0.03535 0.00203 0.00144 41 1PY -0.02325 -0.01550 0.01927 0.01767 0.03228 42 1PZ -0.00510 0.00098 -0.00739 -0.00275 0.00292 43 1D 0 0.00046 -0.00192 0.00701 -0.00404 -0.01106 44 1D+1 0.00903 0.00481 -0.00534 -0.00719 -0.01067 45 1D-1 0.00795 0.00432 -0.00251 -0.00904 -0.01105 46 1D+2 -0.00421 -0.00241 0.00258 0.01545 0.03087 47 1D-2 0.00705 0.00520 -0.00685 -0.00578 -0.00586 48 16 O 1S 0.00632 0.00599 -0.00425 -0.01313 -0.00982 49 1PX 0.00311 0.00021 -0.00425 0.02068 0.00406 50 1PY 0.00466 0.00141 -0.00271 0.01698 0.02427 51 1PZ 0.00772 0.00686 -0.00338 -0.02488 -0.01953 52 17 O 1S 0.00122 0.00015 0.00171 -0.00166 -0.00263 53 1PX 0.00915 0.00537 -0.00989 0.01112 0.01038 54 1PY 0.00957 0.00791 -0.01034 -0.01524 -0.01607 55 1PZ 0.00017 0.00053 -0.00544 0.01158 0.01611 56 18 H 1S -0.00460 -0.00468 0.00340 0.02398 0.00277 57 19 H 1S -0.01586 -0.01007 -0.03351 0.00808 0.01194 11 12 13 14 15 11 1PY 0.93783 12 1PZ -0.00277 0.96115 13 4 C 1S 0.49013 0.04499 1.10259 14 1PX 0.06414 0.09204 0.02061 0.97857 15 1PY -0.60530 -0.12298 0.01067 -0.00240 0.98098 16 1PZ -0.12993 0.63808 -0.00638 0.00695 -0.00364 17 5 C 1S -0.00282 -0.00023 0.29550 -0.43055 0.19536 18 1PX -0.01256 0.00125 0.44176 -0.47072 0.26771 19 1PY 0.01233 -0.00314 -0.20885 0.26963 -0.01940 20 1PZ 0.00451 0.01027 -0.09379 0.20490 -0.10839 21 6 C 1S -0.00434 -0.00268 -0.00106 0.00383 -0.00014 22 1PX -0.00599 -0.05320 -0.01664 0.01364 -0.01912 23 1PY -0.01918 0.03001 -0.00092 0.00968 0.00505 24 1PZ 0.03020 -0.31552 0.00385 -0.00437 0.00568 25 7 H 1S -0.00538 -0.04290 0.01263 0.01192 -0.02215 26 8 H 1S -0.03649 0.00502 0.00667 -0.00643 -0.00200 27 9 H 1S 0.00255 -0.00285 0.04510 0.00757 -0.05908 28 10 C 1S -0.18690 -0.07762 -0.00864 -0.00095 0.02371 29 1PX 0.30221 0.14711 0.02298 0.01811 -0.02532 30 1PY -0.07302 -0.07175 -0.01980 0.01294 0.04036 31 1PZ -0.07721 0.11354 -0.00265 -0.00555 0.01487 32 11 C 1S -0.00898 -0.00487 0.24826 0.35398 0.25430 33 1PX 0.03916 -0.01332 -0.35912 -0.36031 -0.35429 34 1PY 0.02069 0.01334 -0.33006 -0.41789 -0.21834 35 1PZ -0.00294 -0.03916 0.00655 0.01497 0.00644 36 12 H 1S 0.05892 0.00541 -0.01542 0.02654 -0.00392 37 13 H 1S 0.00274 0.00136 0.04617 -0.05610 0.02640 38 14 H 1S 0.03126 -0.06342 -0.01423 -0.01700 -0.01584 39 15 S 1S -0.01884 -0.00773 -0.00619 -0.00335 0.00047 40 1PX -0.01844 -0.01750 0.03021 0.02373 -0.00704 41 1PY 0.00425 0.00616 -0.00714 -0.00268 -0.02405 42 1PZ -0.00199 0.00751 0.01018 0.00715 0.01010 43 1D 0 0.00588 -0.00383 -0.00386 -0.00391 -0.00733 44 1D+1 0.00795 0.00305 -0.01144 -0.01082 0.00067 45 1D-1 0.00050 0.00217 0.00692 0.00732 0.01004 46 1D+2 -0.01067 -0.00217 -0.00174 0.00041 0.00377 47 1D-2 0.00409 0.00472 0.00551 0.00850 0.01275 48 16 O 1S -0.00718 0.00194 0.01816 0.01294 0.02639 49 1PX 0.02011 -0.00481 0.05668 0.06316 0.04678 50 1PY -0.01677 -0.00096 0.04591 0.04076 0.04395 51 1PZ -0.00716 0.01129 0.00958 0.00029 0.01456 52 17 O 1S 0.00299 -0.00100 -0.00218 -0.00121 -0.00228 53 1PX 0.00140 0.00635 -0.01005 -0.01174 0.00440 54 1PY 0.00017 0.00484 0.00180 0.00085 0.00718 55 1PZ -0.01270 0.00316 0.00044 -0.00082 0.00487 56 18 H 1S 0.03343 0.06042 -0.01032 -0.02192 -0.00273 57 19 H 1S -0.01909 0.02137 0.03096 -0.00480 -0.04176 16 17 18 19 20 16 1PZ 1.03071 17 5 C 1S 0.08935 1.10518 18 1PX 0.20834 -0.00880 0.97015 19 1PY -0.10766 0.06901 -0.00077 1.06470 20 1PZ 0.60155 0.00662 0.00538 0.00519 1.00211 21 6 C 1S -0.00053 0.29323 -0.39591 -0.28789 0.03730 22 1PX -0.00738 0.41132 -0.37890 -0.35573 0.13970 23 1PY 0.00128 0.27436 -0.35775 -0.13492 -0.01761 24 1PZ -0.02086 -0.04268 0.13914 -0.01850 0.65860 25 7 H 1S 0.06668 -0.00006 0.00074 -0.00043 0.00412 26 8 H 1S 0.00076 0.04378 -0.05035 -0.03776 0.00426 27 9 H 1S -0.00711 0.01019 0.00151 -0.00538 -0.00072 28 10 C 1S 0.00175 0.01963 0.02687 -0.01568 -0.00705 29 1PX -0.01299 -0.03538 -0.05024 0.02580 0.00498 30 1PY 0.00732 0.01956 0.02523 -0.01245 -0.00842 31 1PZ -0.04618 0.00660 0.00782 -0.00447 -0.01164 32 11 C 1S -0.02747 -0.02938 -0.02728 -0.00729 -0.00026 33 1PX 0.04339 0.00446 -0.00686 -0.00857 -0.01359 34 1PY 0.02487 0.01100 0.03346 -0.00554 0.00286 35 1PZ 0.13421 0.00631 0.00346 0.00554 -0.03564 36 12 H 1S -0.00413 0.56903 -0.05606 0.79306 0.08470 37 13 H 1S 0.01179 -0.01949 0.01196 0.01439 -0.00009 38 14 H 1S 0.03479 0.00305 -0.00290 0.00326 -0.06016 39 15 S 1S -0.00168 0.00974 0.01313 -0.00546 0.00270 40 1PX 0.02430 -0.00154 -0.00332 0.00451 0.00012 41 1PY 0.01041 -0.00398 -0.00396 -0.00207 0.00606 42 1PZ -0.00330 -0.00080 -0.00045 0.00124 0.00105 43 1D 0 0.00805 -0.00224 -0.00315 0.00082 -0.00191 44 1D+1 -0.00457 -0.00068 -0.00045 -0.00056 0.00006 45 1D-1 0.00041 0.00246 0.00256 0.00044 -0.00070 46 1D+2 0.00620 0.00382 0.00490 -0.00171 -0.00078 47 1D-2 -0.00680 -0.00296 -0.00404 0.00094 -0.00088 48 16 O 1S 0.00274 0.01040 0.01409 -0.00080 -0.00160 49 1PX -0.01208 -0.04428 -0.05229 0.01574 -0.00194 50 1PY 0.00150 0.00480 0.00750 0.00023 0.00329 51 1PZ -0.01431 0.01661 0.02011 -0.00274 0.00025 52 17 O 1S 0.00041 -0.00082 -0.00128 0.00023 -0.00078 53 1PX -0.01111 -0.00093 0.00006 -0.00111 0.00353 54 1PY -0.00707 0.00458 0.00484 -0.00021 -0.00316 55 1PZ -0.00508 0.00476 0.00713 -0.00268 0.00430 56 18 H 1S -0.02552 -0.00583 0.00562 -0.00118 0.04890 57 19 H 1S -0.04575 -0.00368 -0.00530 0.00304 -0.00113 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX -0.06464 1.04548 23 1PY 0.02735 -0.03540 0.99289 24 1PZ 0.01238 -0.00786 0.00407 1.01526 25 7 H 1S -0.00083 -0.00798 0.00442 -0.04347 0.80516 26 8 H 1S -0.01864 -0.00378 0.02095 0.00327 0.00068 27 9 H 1S 0.04434 0.00654 -0.06318 -0.00690 0.00442 28 10 C 1S 0.00461 0.00292 0.00174 -0.00013 0.50518 29 1PX -0.00648 0.00005 0.00173 0.00461 0.06066 30 1PY 0.00650 0.00296 0.00009 -0.00456 -0.11972 31 1PZ 0.00219 0.00653 -0.00191 0.03070 -0.81392 32 11 C 1S 0.02606 0.03455 0.02122 -0.00530 0.00295 33 1PX -0.02559 -0.03030 -0.02190 -0.00249 0.00199 34 1PY -0.02379 -0.03303 -0.02111 0.00805 -0.00261 35 1PZ -0.00099 -0.00405 0.00017 -0.01017 -0.00713 36 12 H 1S -0.01604 -0.01554 -0.00818 0.00266 0.00183 37 13 H 1S 0.57158 -0.70795 0.33731 0.14676 0.00064 38 14 H 1S -0.00030 -0.00107 -0.00087 -0.00256 -0.00913 39 15 S 1S -0.00100 -0.00168 -0.00121 0.00178 -0.01019 40 1PX 0.00160 -0.00224 0.00153 -0.02174 -0.00057 41 1PY 0.00129 -0.00004 0.00016 -0.00998 -0.00589 42 1PZ 0.00065 0.00126 0.00024 0.00495 -0.06225 43 1D 0 -0.00022 -0.00079 0.00028 -0.00485 0.04202 44 1D+1 -0.00064 0.00007 -0.00038 0.00363 0.01998 45 1D-1 -0.00026 -0.00020 0.00019 0.00090 0.01712 46 1D+2 0.00032 -0.00072 -0.00030 -0.00213 -0.00763 47 1D-2 0.00107 0.00251 0.00105 0.00367 -0.00395 48 16 O 1S -0.00059 -0.00153 0.00005 0.00201 -0.00198 49 1PX 0.01179 0.01750 0.00959 0.00148 0.00415 50 1PY 0.00320 0.00313 0.00243 0.00055 0.00100 51 1PZ -0.00301 -0.00372 -0.00196 0.00621 0.01695 52 17 O 1S -0.00006 -0.00004 0.00008 -0.00103 0.02155 53 1PX -0.00017 0.00109 -0.00058 0.00774 -0.01860 54 1PY -0.00131 -0.00049 -0.00064 0.00670 -0.01110 55 1PZ -0.00018 -0.00020 -0.00077 0.00396 -0.05570 56 18 H 1S 0.00177 0.00272 0.00027 0.00170 0.00902 57 19 H 1S -0.00080 0.00297 -0.00362 0.02543 0.04162 26 27 28 29 30 26 8 H 1S 0.85440 27 9 H 1S -0.01354 0.84793 28 10 C 1S -0.00736 -0.01375 1.13369 29 1PX 0.01275 0.01279 0.06714 1.11263 30 1PY -0.00525 -0.01280 0.00227 0.04427 1.16921 31 1PZ -0.00330 -0.00641 0.00382 0.01381 -0.02044 32 11 C 1S 0.00597 -0.00689 -0.02252 -0.01162 -0.02272 33 1PX -0.00786 0.01209 -0.01145 -0.04214 -0.00738 34 1PY -0.00585 0.00939 0.02420 0.01130 0.02060 35 1PZ 0.00016 -0.00088 0.00887 0.01553 0.00917 36 12 H 1S -0.01322 0.00935 -0.00883 0.01193 -0.01013 37 13 H 1S -0.01248 -0.01237 0.00541 -0.00953 0.00346 38 14 H 1S -0.00038 0.00384 -0.00217 -0.00606 -0.00327 39 15 S 1S 0.00036 -0.00052 0.07587 0.15527 0.11650 40 1PX -0.00735 -0.00653 -0.36018 -0.48467 -0.41051 41 1PY -0.00485 0.00042 -0.18642 -0.29819 -0.10544 42 1PZ -0.00050 -0.00149 -0.05346 -0.08130 -0.05799 43 1D 0 0.00012 0.00088 -0.03145 -0.04526 -0.02760 44 1D+1 0.00190 0.00198 0.07738 0.12236 0.09634 45 1D-1 0.00145 0.00018 0.04427 0.07754 0.04335 46 1D+2 -0.00140 -0.00070 0.01794 0.00278 0.06294 47 1D-2 0.00151 0.00066 0.07724 0.11960 0.06792 48 16 O 1S 0.00114 -0.00188 0.01049 0.02183 -0.00270 49 1PX 0.00193 0.00241 0.03697 0.05329 0.02403 50 1PY 0.00044 -0.00134 0.04537 0.06967 0.07182 51 1PZ 0.00137 -0.00196 0.01869 0.02057 -0.01139 52 17 O 1S 0.00024 0.00042 0.00684 0.00935 0.00576 53 1PX 0.00205 0.00215 0.12089 0.16784 0.13213 54 1PY 0.00216 -0.00033 0.06292 0.08503 0.02722 55 1PZ -0.00027 -0.00092 0.01771 0.04106 0.03521 56 18 H 1S 0.00015 0.00542 0.00374 -0.00063 -0.00275 57 19 H 1S -0.00333 0.01896 0.50647 0.02669 -0.72962 31 32 33 34 35 31 1PZ 1.19144 32 11 C 1S -0.01301 1.09746 33 1PX -0.01429 -0.05990 0.82939 34 1PY 0.01571 0.09348 0.06069 0.99123 35 1PZ 0.00914 0.04508 0.09513 -0.05468 1.10135 36 12 H 1S -0.00373 -0.01433 0.00702 0.01976 0.00289 37 13 H 1S 0.00205 -0.00904 0.00630 0.01010 0.00117 38 14 H 1S 0.00564 0.52934 0.18383 0.27466 0.75208 39 15 S 1S 0.07014 0.05134 0.08968 -0.04452 -0.04579 40 1PX -0.20418 0.00308 0.04380 -0.02804 -0.01203 41 1PY -0.11034 0.02520 -0.04049 0.04694 -0.02151 42 1PZ 0.08094 -0.01636 -0.00192 -0.01060 0.00482 43 1D 0 -0.07309 -0.01104 -0.02765 0.01973 0.01498 44 1D+1 0.00793 -0.00564 -0.02096 0.01576 0.00603 45 1D-1 -0.00307 0.00651 0.04137 -0.03252 -0.01055 46 1D+2 0.01107 0.00610 0.02304 -0.01711 -0.00567 47 1D-2 0.04939 -0.01563 -0.02289 0.02034 0.00629 48 16 O 1S 0.01525 0.08066 0.25131 -0.13889 -0.09715 49 1PX 0.01653 -0.34199 -0.50352 0.38279 0.26273 50 1PY 0.01595 0.11988 0.26631 -0.00549 -0.10852 51 1PZ -0.00395 0.14185 0.30827 -0.17045 -0.01879 52 17 O 1S -0.02213 -0.00557 -0.01221 0.00627 0.00412 53 1PX 0.06580 0.00428 -0.01898 0.01524 0.00421 54 1PY 0.03754 0.00126 0.04753 -0.04200 -0.01053 55 1PZ 0.06020 0.02789 0.04884 -0.02350 -0.02267 56 18 H 1S -0.00179 0.52294 -0.14196 0.60307 -0.54111 57 19 H 1S 0.39225 0.00513 -0.00387 -0.00005 0.00095 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S -0.01330 0.85082 38 14 H 1S 0.00918 0.00098 0.85290 39 15 S 1S -0.00046 0.00206 0.00016 1.83090 40 1PX 0.00289 0.00008 -0.00840 0.27531 1.04359 41 1PY 0.00040 -0.00036 -0.00664 -0.09193 -0.02051 42 1PZ -0.00033 -0.00011 -0.02276 -0.20141 -0.13808 43 1D 0 0.00038 -0.00043 0.02036 -0.04024 -0.00754 44 1D+1 -0.00053 -0.00022 0.00305 -0.08216 -0.07447 45 1D-1 -0.00003 0.00015 -0.00560 0.02727 0.00397 46 1D+2 -0.00076 0.00085 0.00578 0.02005 0.01466 47 1D-2 -0.00144 -0.00100 -0.00325 -0.01679 -0.06474 48 16 O 1S 0.00120 0.00160 0.01895 0.00017 -0.08909 49 1PX -0.00808 -0.00945 -0.01651 0.06518 0.10845 50 1PY -0.00254 -0.00001 -0.02765 -0.15040 0.31268 51 1PZ 0.00245 0.00283 -0.08304 0.07039 -0.15037 52 17 O 1S 0.00008 -0.00020 0.00848 0.08300 0.00502 53 1PX -0.00120 -0.00018 -0.00164 -0.10417 0.39037 54 1PY 0.00021 0.00073 0.01408 0.02304 -0.01871 55 1PZ -0.00053 0.00113 -0.01569 -0.24468 0.11082 56 18 H 1S 0.01411 -0.00094 0.00185 0.01623 -0.04207 57 19 H 1S 0.00588 0.00044 0.00846 0.00573 0.01587 41 42 43 44 45 41 1PY 0.76785 42 1PZ 0.05228 0.78733 43 1D 0 0.00871 0.19061 0.08239 44 1D+1 0.00597 0.03973 0.00675 0.10892 45 1D-1 -0.00059 0.00302 -0.00658 -0.00582 0.10134 46 1D+2 -0.07187 -0.00866 0.00486 -0.00224 0.02910 47 1D-2 -0.06996 0.01398 -0.00543 0.01998 0.03987 48 16 O 1S 0.23196 -0.08640 0.01795 0.02479 -0.06180 49 1PX 0.16184 -0.01407 -0.04469 -0.03097 -0.02277 50 1PY -0.50589 0.21260 -0.01918 -0.10500 0.20665 51 1PZ 0.37342 0.14722 -0.16107 0.01749 -0.03735 52 17 O 1S 0.01683 0.35348 0.07077 0.00864 0.00131 53 1PX -0.02110 0.01220 -0.02413 0.37666 -0.00070 54 1PY 0.51851 -0.08189 -0.02456 -0.00527 0.35520 55 1PZ -0.10642 -0.78889 -0.26681 -0.06303 -0.00901 56 18 H 1S 0.09957 -0.01401 -0.00223 0.01037 -0.02602 57 19 H 1S -0.04680 0.02605 -0.02170 -0.01961 -0.00969 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.01358 0.03925 48 16 O 1S -0.03640 -0.00088 1.86811 49 1PX -0.07246 0.07273 0.15680 1.47871 50 1PY 0.08574 0.13329 0.07012 0.21904 1.52044 51 1PZ -0.10800 -0.03982 -0.16257 0.17516 0.11320 52 17 O 1S -0.00080 -0.00074 0.02024 -0.00661 -0.02958 53 1PX 0.00616 0.05152 0.03592 -0.03774 -0.11419 54 1PY 0.06320 0.09244 -0.10269 -0.03081 0.16934 55 1PZ -0.00170 -0.00822 -0.03021 0.03262 -0.01483 56 18 H 1S -0.01636 -0.00253 -0.01384 0.01205 0.00910 57 19 H 1S -0.02861 0.00695 0.01609 -0.00496 -0.05052 51 52 53 54 55 51 1PZ 1.70497 52 17 O 1S -0.04525 1.88525 53 1PX 0.07124 0.00979 1.77375 54 1PY -0.15751 0.01229 0.01688 1.70567 55 1PZ 0.12692 0.27200 -0.06606 0.00189 1.32692 56 18 H 1S 0.00730 0.00254 0.00945 -0.03479 0.00402 57 19 H 1S 0.01044 -0.00444 -0.00412 0.02749 0.00918 56 57 56 18 H 1S 0.84478 57 19 H 1S 0.00518 0.80712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10460 2 1PX 0.00000 1.02899 3 1PY 0.00000 0.00000 1.00156 4 1PZ 0.00000 0.00000 0.00000 0.98389 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PX 0.98327 7 1PY 0.00000 1.07184 8 1PZ 0.00000 0.00000 1.03693 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91970 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 0.97857 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98098 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.03071 17 5 C 1S 0.00000 1.10518 18 1PX 0.00000 0.00000 0.97015 19 1PY 0.00000 0.00000 0.00000 1.06470 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00211 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 6 C 1S 1.10439 22 1PX 0.00000 1.04548 23 1PY 0.00000 0.00000 0.99289 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.80516 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 8 H 1S 0.85440 27 9 H 1S 0.00000 0.84793 28 10 C 1S 0.00000 0.00000 1.13369 29 1PX 0.00000 0.00000 0.00000 1.11263 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16921 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.19144 32 11 C 1S 0.00000 1.09746 33 1PX 0.00000 0.00000 0.82939 34 1PY 0.00000 0.00000 0.00000 0.99123 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10135 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85290 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04359 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 0.76785 42 1PZ 0.00000 0.78733 43 1D 0 0.00000 0.00000 0.08239 44 1D+1 0.00000 0.00000 0.00000 0.10892 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1D+2 0.02250 47 1D-2 0.00000 0.03925 48 16 O 1S 0.00000 0.00000 1.86811 49 1PX 0.00000 0.00000 0.00000 1.47871 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52044 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PZ 1.70497 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77375 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32692 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 0.84478 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03071 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80516 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16921 31 1PZ 1.19144 32 11 C 1S 1.09746 33 1PX 0.82939 34 1PY 0.99123 35 1PZ 1.10135 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83090 40 1PX 1.04359 41 1PY 0.76785 42 1PZ 0.78733 43 1D 0 0.08239 44 1D+1 0.10892 45 1D-1 0.10134 46 1D+2 0.02250 47 1D-2 0.03925 48 16 O 1S 1.86811 49 1PX 1.47871 50 1PY 1.52044 51 1PZ 1.70497 52 17 O 1S 1.88525 53 1PX 1.77375 54 1PY 1.70567 55 1PZ 1.32692 56 18 H 1S 0.84478 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.805162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784075 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844778 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807118 Mulliken charges: 1 1 C -0.119036 2 C -0.201228 3 C 0.103063 4 C -0.092855 5 C -0.142137 6 C -0.158019 7 H 0.194838 8 H 0.145599 9 H 0.152072 10 C -0.606980 11 C -0.019431 12 H 0.147640 13 H 0.149182 14 H 0.147102 15 S 1.215925 16 O -0.572242 17 O -0.691595 18 H 0.155222 19 H 0.192882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049157 3 C 0.103063 4 C -0.092855 5 C 0.005503 6 C -0.008837 10 C -0.219259 11 C 0.282893 15 S 1.215925 16 O -0.572242 17 O -0.691595 APT charges: 1 1 C -0.133467 2 C -0.242699 3 C 0.192391 4 C -0.109850 5 C -0.124388 6 C -0.241854 7 H 0.200784 8 H 0.180705 9 H 0.178505 10 C -0.813831 11 C 0.083884 12 H 0.170478 13 H 0.188375 14 H 0.113375 15 S 1.564357 16 O -0.781133 17 O -0.775201 18 H 0.131720 19 H 0.217861 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047237 2 C -0.064194 3 C 0.192391 4 C -0.109850 5 C 0.046090 6 C -0.053479 10 C -0.395186 11 C 0.328979 15 S 1.564357 16 O -0.781133 17 O -0.775201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4431 Y= -0.9231 Z= -2.6669 Tot= 3.1697 N-N= 3.431219868277D+02 E-N=-6.145745466900D+02 KE=-3.440783942971D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164598 -0.938725 2 O -1.103579 -1.088996 3 O -1.065839 -0.917329 4 O -1.003183 -0.996258 5 O -0.980803 -0.942775 6 O -0.920409 -0.884442 7 O -0.861084 -0.837750 8 O -0.810166 -0.726937 9 O -0.785181 -0.775390 10 O -0.706027 -0.673632 11 O -0.649442 -0.581836 12 O -0.616406 -0.549626 13 O -0.590197 -0.545440 14 O -0.587719 -0.554670 15 O -0.572372 -0.572011 16 O -0.545478 -0.494925 17 O -0.535337 -0.463282 18 O -0.526534 -0.505373 19 O -0.515150 -0.451748 20 O -0.487803 -0.437014 21 O -0.474611 -0.430488 22 O -0.468027 -0.415055 23 O -0.450895 -0.407659 24 O -0.445697 -0.378284 25 O -0.409662 -0.292054 26 O -0.396681 -0.290059 27 O -0.359022 -0.392926 28 O -0.348017 -0.387022 29 O -0.328883 -0.272212 30 V 0.004049 -0.286035 31 V 0.005494 -0.279950 32 V 0.010273 -0.112228 33 V 0.026762 -0.144407 34 V 0.049460 -0.127060 35 V 0.090077 -0.244025 36 V 0.111616 -0.130441 37 V 0.123300 -0.211528 38 V 0.137214 -0.203382 39 V 0.161659 -0.226156 40 V 0.170549 -0.208479 41 V 0.174433 -0.172424 42 V 0.178257 -0.223042 43 V 0.180084 -0.226358 44 V 0.185542 -0.201727 45 V 0.192960 -0.249419 46 V 0.200422 -0.249347 47 V 0.202216 -0.237141 48 V 0.206771 -0.196548 49 V 0.209260 -0.238046 50 V 0.210870 -0.180474 51 V 0.216955 -0.144563 52 V 0.220320 -0.229990 53 V 0.222540 -0.228569 54 V 0.226300 -0.190817 55 V 0.228761 -0.122969 56 V 0.233998 -0.106275 57 V 0.266773 -0.032232 Total kinetic energy from orbitals=-3.440783942971D+01 Exact polarizability: 119.845 0.597 102.527 -1.170 0.676 50.090 Approx polarizability: 87.925 -0.839 93.852 -2.989 0.607 44.291 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 --- -1.3423 -0.5818 -0.1165 0.1583 0.9545 1.2898 Low frequencies --- 27.8923 97.2407 141.3249 Diagonal vibrational polarizability: 184.7730525 48.9357877 59.0224377 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 -- 27.8922 97.2407 141.3249 Red. masses -- 4.1162 5.3639 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7000 9.0814 11.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.12 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.15 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4863 254.8675 294.3882 Red. masses -- 3.1024 3.3810 7.3354 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3592 3.3131 19.6022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 0.16 0.08 -0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 0.08 0.19 0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 -0.12 0.07 -0.01 6 6 -0.02 0.01 -0.16 0.06 0.01 0.01 -0.02 -0.07 0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 0.04 -0.01 0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 0.04 0.08 0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 0.03 0.07 0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 -0.24 0.06 -0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 -0.07 -0.19 0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.08 0.23 0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 338.9680 393.0106 410.1080 Red. masses -- 5.8841 9.0050 2.4855 Frc consts -- 0.3983 0.8195 0.2463 IR Inten -- 20.3492 26.3019 12.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0464 454.8086 568.7222 Red. masses -- 6.2529 2.7004 6.2541 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7277 1.4292 1.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.13 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.12 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8953 639.2076 663.1906 Red. masses -- 6.2123 3.4195 5.8268 Frc consts -- 1.3794 0.8232 1.5099 IR Inten -- 36.0375 26.2061 68.2397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9378 792.7586 828.0881 Red. masses -- 4.9304 1.2671 4.6024 Frc consts -- 1.6207 0.4692 1.8595 IR Inten -- 22.7613 47.8253 13.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8496 873.4760 897.5034 Red. masses -- 1.9677 2.7175 1.4065 Frc consts -- 0.8472 1.2216 0.6675 IR Inten -- 41.3068 16.6162 10.1553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.05 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.32 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.31 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8505 971.1624 984.4287 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2877 8.7307 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9986 1070.2326 1092.8638 Red. masses -- 2.3420 5.3124 1.7056 Frc consts -- 1.5446 3.5850 1.2002 IR Inten -- 94.7958 124.8435 40.0572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.12 0.05 0.15 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.04 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.16 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.5531 1151.5036 1155.3973 Red. masses -- 5.7743 1.2208 1.3540 Frc consts -- 4.2262 0.9538 1.0650 IR Inten -- 37.1338 4.8619 4.0867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.05 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5024 1204.4266 1234.9977 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2044 39.4110 44.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.08 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6970 1245.3258 1275.8237 Red. masses -- 1.1658 1.2199 1.4354 Frc consts -- 1.0607 1.1146 1.3766 IR Inten -- 19.1688 4.0753 45.5976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.32 0.00 -0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.06 0.00 -0.22 -0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1281 1304.2983 1347.7860 Red. masses -- 2.0787 1.3125 4.2164 Frc consts -- 2.0132 1.3155 4.5126 IR Inten -- 33.0313 16.4802 1.8373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.01 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.05 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8505 1535.3296 1645.1058 Red. masses -- 4.6885 4.9086 10.4014 Frc consts -- 6.0332 6.8173 16.5856 IR Inten -- 18.5061 35.5113 0.9261 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.6567 2647.9782 2663.5367 Red. masses -- 10.6703 1.0840 1.0861 Frc consts -- 17.0671 4.4783 4.5398 IR Inten -- 16.7584 51.2260 102.2766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.6282 2732.1178 2747.7587 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6042 102.8167 26.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4881 2757.7620 2767.2928 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2437 206.0014 130.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 839.864812449.024062931.71356 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14885 0.73692 0.61559 Zero-point vibrational energy 355782.9 (Joules/Mol) 85.03415 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.91 203.33 324.42 366.70 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.26 919.68 954.18 1074.68 1140.60 1191.43 1229.94 1256.74 1291.31 1357.99 1397.28 1416.37 1522.22 1539.82 1572.39 1603.59 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.74 1835.62 1844.69 1876.59 1939.16 2126.29 2208.99 2366.94 2370.61 3809.85 3832.23 3901.42 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137567D-45 -45.861486 -105.599974 Total V=0 0.294376D+17 16.468903 37.921050 Vib (Bot) 0.182806D-59 -59.738008 -137.551848 Vib (Bot) 1 0.742389D+01 0.870631 2.004703 Vib (Bot) 2 0.211162D+01 0.324617 0.747457 Vib (Bot) 3 0.143827D+01 0.157839 0.363438 Vib (Bot) 4 0.875193D+00 -0.057896 -0.133311 Vib (Bot) 5 0.763997D+00 -0.116908 -0.269191 Vib (Bot) 6 0.648032D+00 -0.188403 -0.433815 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601203 Vib (Bot) 8 0.455823D+00 -0.341203 -0.785650 Vib (Bot) 9 0.431369D+00 -0.365151 -0.840791 Vib (Bot) 10 0.396472D+00 -0.401787 -0.925149 Vib (Bot) 11 0.375579D+00 -0.425299 -0.979288 Vib (Bot) 12 0.270958D+00 -0.567099 -1.305793 Vib (Bot) 13 0.239751D+00 -0.620240 -1.428154 Vib (V=0) 0.391183D+03 2.592380 5.969176 Vib (V=0) 1 0.794071D+01 0.899859 2.072002 Vib (V=0) 2 0.267001D+01 0.426513 0.982083 Vib (V=0) 3 0.202270D+01 0.305931 0.704432 Vib (V=0) 4 0.150795D+01 0.178387 0.410751 Vib (V=0) 5 0.141307D+01 0.150163 0.345763 Vib (V=0) 6 0.131850D+01 0.120081 0.276496 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879040D+06 5.944008 13.686585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000035 -0.000000280 0.000000217 2 6 0.000000163 -0.000000209 -0.000000670 3 6 -0.000000436 -0.000000161 0.000000305 4 6 -0.000000121 -0.000000333 0.000000851 5 6 0.000000309 0.000000089 0.000000152 6 6 -0.000000030 0.000000373 -0.000000063 7 1 -0.000000689 0.000000429 -0.000000657 8 1 0.000000009 0.000000038 0.000000087 9 1 -0.000000015 0.000000021 0.000000082 10 6 -0.000000871 0.000001879 -0.000001722 11 6 0.000003399 0.000003345 -0.000001433 12 1 -0.000000054 -0.000000027 -0.000000061 13 1 -0.000000008 0.000000001 -0.000000032 14 1 -0.000000534 -0.000000307 0.000000382 15 16 -0.000001899 -0.000003782 0.000002393 16 8 -0.000000118 -0.000001729 0.000000050 17 8 -0.000000004 0.000000217 0.000000101 18 1 0.000000600 0.000000315 -0.000000229 19 1 0.000000335 0.000000121 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003782 RMS 0.000001053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003421 RMS 0.000000766 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49707 0.52469 0.53126 0.53996 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 74.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R14 3.44491 0.00000 0.00000 -0.00001 -0.00001 3.44490 R15 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 R16 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69690 0.00000 0.00000 0.00001 0.00001 2.69690 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 3.18847 0.00000 0.00000 0.00001 0.00001 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 A9 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A20 1.98423 0.00000 0.00000 0.00002 0.00002 1.98425 A21 1.93645 0.00000 0.00000 -0.00001 -0.00001 1.93645 A22 1.87505 0.00000 0.00000 -0.00002 -0.00002 1.87503 A23 1.85352 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A25 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A26 2.00159 0.00000 0.00000 -0.00001 -0.00001 2.00157 A27 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.78356 0.00000 0.00000 0.00001 0.00001 1.78357 A31 1.69660 0.00000 0.00000 -0.00001 -0.00001 1.69659 A32 1.87767 0.00000 0.00000 0.00001 0.00001 1.87767 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D4 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D5 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D7 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D8 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D9 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D10 -3.12197 0.00000 0.00000 0.00002 0.00002 -3.12195 D11 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D12 0.02268 0.00000 0.00000 0.00001 0.00001 0.02270 D13 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 D14 3.11342 0.00000 0.00000 -0.00002 -0.00002 3.11340 D15 3.12242 0.00000 0.00000 -0.00002 -0.00002 3.12240 D16 -0.04899 0.00000 0.00000 -0.00003 -0.00003 -0.04902 D17 1.42681 0.00000 0.00000 -0.00001 -0.00001 1.42680 D18 -2.75751 0.00000 0.00000 -0.00003 -0.00003 -2.75754 D19 -0.61496 0.00000 0.00000 -0.00001 -0.00001 -0.61497 D20 -1.69422 0.00000 0.00000 -0.00001 -0.00001 -1.69423 D21 0.40464 0.00000 0.00000 -0.00002 -0.00002 0.40462 D22 2.54719 0.00000 0.00000 0.00000 0.00000 2.54719 D23 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D24 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D25 -3.11715 0.00000 0.00000 0.00001 0.00001 -3.11714 D26 0.02221 0.00000 0.00000 0.00001 0.00001 0.02222 D27 -1.89708 0.00000 0.00000 0.00007 0.00007 -1.89702 D28 0.23478 0.00000 0.00000 0.00005 0.00005 0.23484 D29 2.25502 0.00000 0.00000 0.00005 0.00005 2.25507 D30 1.21547 0.00000 0.00000 0.00006 0.00006 1.21553 D31 -2.93585 0.00000 0.00000 0.00004 0.00004 -2.93580 D32 -0.91561 0.00000 0.00000 0.00004 0.00004 -0.91557 D33 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D34 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D35 -3.13596 0.00000 0.00000 0.00001 0.00001 -3.13596 D36 0.00296 0.00000 0.00000 0.00000 0.00000 0.00297 D37 -0.79651 0.00000 0.00000 0.00005 0.00005 -0.79646 D38 1.18391 0.00000 0.00000 0.00004 0.00004 1.18395 D39 1.32391 0.00000 0.00000 0.00004 0.00004 1.32395 D40 -2.97886 0.00000 0.00000 0.00004 0.00004 -2.97883 D41 -2.96136 0.00000 0.00000 0.00003 0.00003 -2.96132 D42 -0.98094 0.00000 0.00000 0.00003 0.00003 -0.98091 D43 -0.84754 0.00000 0.00000 -0.00003 -0.00003 -0.84757 D44 1.30932 0.00000 0.00000 -0.00004 -0.00004 1.30928 D45 -2.96284 0.00000 0.00000 -0.00003 -0.00003 -2.96287 D46 1.06456 0.00000 0.00000 -0.00002 -0.00002 1.06454 D47 -0.88434 0.00000 0.00000 -0.00002 -0.00002 -0.88435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.974168D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8618 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9269 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7627 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6831 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6634 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5095 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1671 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6348 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6879 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9506 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4325 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1987 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6089 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.509 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6825 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8314 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8502 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1904 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2078 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5825 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.801 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8006 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8383 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0401 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9534 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7724 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.075 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8759 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2997 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0946 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.386 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9016 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.807 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7503 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -157.9939 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2348 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0718 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1841 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9432 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1893 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6828 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5996 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2725 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6948 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4521 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2031 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6414 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2116 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4607 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1948 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9579 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6775 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1698 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6367 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.8329 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8542 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6763 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6732 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2037 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5603 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 75.0185 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7582 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 60.9946 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|JH6415|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0021572436,0.3604528686,0.1218717889|C,-1. 2610288572,-0.0076975682,0.5801560985|C,-2.35073887,0.8802242983,0.484 2814446|C,-2.1520079832,2.1504872235,-0.0816207068|C,-0.873425381,2.51 16295983,-0.5428459861|C,0.198414027,1.6268900891,-0.4417469025|H,-3.6 947229136,0.5785104126,2.1172659498|H,0.8353062447,-0.3361483366,0.199 9343488|H,-1.4080049963,-0.994999681,1.0151190876|C,-3.6667210247,0.42 80841088,1.0182924425|C,-3.2486663421,3.1648814725,-0.2663336503|H,-0. 7180220358,3.4946527016,-0.9869835528|H,1.1834415148,1.9177651719,-0.8 015066001|H,-3.5035795771,3.271247058,-1.3434071494|S,-5.0901845213,1. 3188411514,0.3086997824|O,-4.4534628202,2.8756727187,0.4418622277|O,-5 .1886132707,0.942329463,-1.1026159493|H,-2.9669326116,4.1575836325,0.1 455586307|H,-3.8101582954,-0.6579573331,0.851172696||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0780083|RMSD=1.865e-009|RMSF=1.053e-006|ZeroPo int=0.1355105|Thermal=0.145011|Dipole=0.5958141,-0.0773947,1.0927818|D ipoleDeriv=-0.213202,0.115258,-0.0309362,0.0192921,-0.0823678,-0.01381 21,0.0193103,-0.0436397,-0.1048326,-0.2436415,-0.107289,0.0299888,-0.0 002089,-0.249128,0.0140251,0.0123892,0.0408323,-0.2353281,0.4437108,0. 1204715,-0.077265,0.3421325,-0.023452,0.0155738,-0.2765085,0.0516008,0 .1569143,-0.2063243,-0.0522008,0.0761485,-0.2396657,-0.0140208,0.03399 68,0.1566038,-0.003785,-0.1092048,-0.0234389,-0.0373992,-0.0167899,-0. 0098828,-0.2007721,0.0248649,-0.019312,0.0289368,-0.1489521,-0.3213375 ,-0.0067428,0.0284441,0.0523386,-0.2184002,0.0030762,0.0083443,0.01588 6,-0.1858245,0.1183924,0.0179991,-0.006432,0.0630907,0.1655128,0.02140 14,0.0067028,-0.0438409,0.3184465,0.2259437,-0.1027205,0.0268107,-0.12 02162,0.1793901,0.0113678,0.0275141,0.0132022,0.1367806,0.0905037,0.01 84473,0.0086333,0.0005485,0.2678964,-0.0534155,0.0130304,-0.0494472,0. 1771154,-0.9366669,0.1278406,-0.1133468,-0.1458373,-0.6510995,0.093830 5,0.0416716,0.0510824,-0.8537255,0.5573832,0.0049256,-0.157693,-0.0780 892,-0.2938051,-0.0764757,-0.3255915,-0.14028,-0.0119256,0.0940657,0.0 454392,-0.0038885,0.0537349,0.2477235,-0.0509694,-0.0114619,-0.0540923 ,0.1696433,0.2924657,0.0548189,-0.0494157,0.0693626,0.1069528,0.005122 8,-0.0635633,0.0066338,0.1657062,0.0339222,-0.0013354,0.0328861,-0.005 0741,0.1187879,-0.0086022,0.0631435,-0.0722487,0.1874157,1.7339859,0.1 182008,0.0183089,0.2393963,1.5548028,0.1004254,0.9353341,0.2591137,1.4 042831,-0.990392,-0.3601464,0.0442376,-0.0564414,-0.7976296,-0.0343798 ,0.1306223,0.0683376,-0.5553785,-0.8324017,0.0598288,0.1694813,-0.1837 627,-0.65582,-0.0667415,-0.7346542,-0.2423736,-0.8373817,0.021434,-0.0 470429,0.0328943,0.0017164,0.2430327,0.0323718,0.0662992,0.0954252,0.1 306932,0.1555815,0.0316993,-0.0120565,-0.0024042,0.3024317,-0.0516151, -0.0499595,0.0187018,0.1955702|Polar=119.3193369,-3.3302687,97.6478332 ,-4.2020002,-15.4701224,55.495464|HyperPolar=96.0663945,45.262751,-65. 427218,-108.1896637,-72.2989271,-0.0927511,7.7298836,32.4921436,38.760 8427,92.3646999|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61496047,-0.01850327,0 .56697915,-0.10826428,-0.16845936,0.23651578,-0.29032558,0.00646226,0. 05251711,0.63947469,-0.11307918,-0.10777070,0.04549116,-0.02948529,0.5 3701146,0.10161238,0.01638820,-0.09551247,-0.11004552,-0.15374661,0.22 905447,-0.08462873,-0.01876904,0.02967863,-0.20588732,0.15796646,-0.03 056224,0.64202851,0.07974374,0.07942356,-0.05010771,0.04553611,-0.1732 9619,0.03242941,-0.02076884,0.59431846,-0.01062647,-0.02577618,0.01776 291,0.01499504,0.00548618,-0.07063881,-0.11406345,-0.17297498,0.264271 00,-0.04748377,-0.04579806,0.02945519,0.07017486,0.00664688,-0.0180576 2,-0.09257050,0.03251310,-0.00615623,0.63421644,-0.04323767,-0.0562587 7,0.03242174,0.10141469,-0.06347128,0.00325331,-0.08025339,-0.26235942 ,0.10075006,-0.04974491,0.60874855,0.02865146,0.03282009,-0.02337556,- 0.05721160,0.02648650,0.00786537,0.04052247,0.07310930,-0.10376562,-0. 09226188,-0.17672031,0.25666382,0.07125619,0.10530685,-0.05884042,-0.1 0895674,0.02180242,0.01661867,0.02494908,-0.13430139,0.04971339,-0.259 00675,0.00503246,0.04585979,0.63238360,0.00616562,-0.06753203,0.028516 45,0.02381018,-0.01300793,-0.00146318,-0.03715647,0.00122172,0.0105366 6,-0.10586943,-0.10330770,0.04194653,-0.06679059,0.55195778,-0.0187998 3,0.00414471,0.00924140,0.01669240,-0.00144859,-0.00650310,0.00981002, 0.03443038,-0.01186748,0.09067314,0.01458211,-0.09260242,-0.09166513,- 0.15269917,0.22638544,-0.09862910,-0.08615861,0.04336317,0.02568077,-0 .03884106,0.01112698,-0.02128254,0.03603181,-0.01029674,-0.08439019,-0 .01546995,0.02800187,-0.23592443,0.17817961,-0.03133458,0.60320993,0.0 3497036,-0.27182768,0.07553001,-0.13762204,-0.00113359,0.03634316,0.03 748756,-0.09411549,0.02775499,0.08233473,0.07748177,-0.04964159,0.0590 0257,-0.18582821,0.03617456,-0.05705512,0.58296303,-0.00609526,0.10496 136,-0.10660099,0.05148618,0.01266760,-0.01108815,-0.01095253,0.028351 35,-0.01212259,-0.01173869,-0.02573957,0.01883723,0.01760652,0.0066964 0,-0.07134011,-0.08940418,-0.16682947,0.23012183,0.00015479,-0.0000499 4,-0.00066924,-0.00152399,0.00001328,0.00012310,-0.00889796,-0.0013839 4,0.02767116,-0.00061541,-0.00010293,0.00035341,-0.00041092,-0.0002218 2,-0.00071678,-0.00000886,-0.00022705,0.00005678,0.04472128,-0.0002140 5,-0.00018596,-0.00011384,0.00023053,-0.00026552,0.00022120,-0.0036503 2,0.00477266,0.00740506,-0.00066280,-0.00041832,0.00010943,0.00016412, -0.00020554,-0.00019661,0.00001308,0.00010613,-0.00006821,-0.00081695, 0.03699691,0.00005482,0.00024853,0.00018620,-0.00011612,0.00000242,-0. 00037043,0.01913824,0.00305012,-0.02168232,-0.00013248,-0.00008103,0.0 0003047,0.00012911,0.00001196,0.00022074,-0.00015110,-0.00002519,0.000 01045,-0.00838735,0.02544622,0.25797038,-0.14282046,0.09010775,-0.0117 7436,-0.03851724,0.01448961,0.00487495,-0.00205278,-0.00093508,0.00232 431,0.00039125,0.00003401,-0.00010165,0.00013634,-0.00009778,0.0012979 5,0.00233111,0.00662848,-0.00189642,-0.00000849,-0.00002393,0.00004298 ,0.18069738,0.08995808,-0.11113156,0.00595746,0.00115722,0.00543432,-0 .00018818,0.00000479,0.00058256,0.00204334,-0.00022828,0.00020440,0.00 010514,-0.00032916,-0.00179832,0.00292735,0.01999863,-0.03190676,0.010 39537,0.00006115,0.00002262,-0.00006616,-0.10950212,0.13920867,-0.0117 5696,0.00591904,-0.04146252,0.01035997,-0.00352957,0.00440586,0.001875 58,0.00239126,0.00429756,0.00003033,-0.00003054,0.00023614,0.00138238, 0.00286378,0.00368390,-0.00730600,0.01368760,0.00196050,0.00006765,0.0 0001196,0.00004194,0.00590240,-0.02005989,0.03030456,-0.01279347,-0.02 664534,0.01530451,-0.03748062,-0.02300274,0.00827578,-0.00094118,0.024 17230,-0.00803591,-0.00179059,0.00156828,0.00102813,0.00017493,0.00011 279,-0.00006295,-0.00250570,-0.00000523,0.00198104,-0.00012726,0.00032 329,0.00002925,-0.00057787,-0.00072393,0.00010544,0.05852336,-0.014049 66,-0.01361277,0.01129407,-0.02298534,-0.18756607,0.06462323,0.0115252 8,-0.02868173,0.01118033,0.00191485,-0.00064749,0.00188290,0.00030730, 0.00054848,-0.00023509,-0.00042531,0.00102035,0.00190974,0.00016874,0. 00014124,-0.00016485,-0.00043671,0.00050890,-0.00064447,0.02372504,0.2 2986791,0.01019075,0.01432814,-0.00267080,0.00832189,0.06461981,-0.069 49763,-0.00308327,0.00822283,0.00337452,0.00093572,0.00194629,0.004118 01,-0.00013612,-0.00022275,0.00018343,0.00215085,0.00186883,0.00429523 ,0.00039418,-0.00010173,0.00011133,-0.00001216,-0.00057665,-0.00110843 ,-0.01811943,-0.08946626,0.06372595,-0.00061553,0.00352948,-0.00006918 ,-0.04980438,0.00497085,0.01301672,-0.20257919,-0.05209272,0.05875612, -0.01339564,-0.01676745,0.01054997,0.00138769,-0.00074228,0.00170243,- 0.00037078,-0.00080351,0.00045691,-0.03087742,-0.00036317,0.00496363,- 0.00026635,-0.00056661,0.00014072,-0.00137829,0.00017959,-0.00017700,0 .42934215,0.00173558,-0.00057495,0.00180056,0.01290509,0.00709520,-0.0 0375457,-0.05578992,-0.07391299,0.01825647,-0.02630738,-0.01577436,0.0 1574196,0.00147815,-0.00160314,0.00282411,-0.00067571,0.00077125,-0.00 015380,0.00015861,-0.03509377,-0.02596167,0.00033655,-0.00002975,-0.00 024064,0.00031811,-0.00130044,-0.00026374,0.04491971,0.39667419,0.0003 0503,0.00151767,0.00433375,0.00939140,-0.00202470,0.00520804,0.0608399 1,0.01759035,-0.08288796,0.01470242,0.01325041,-0.00463937,0.00014324, 0.00270807,0.00423536,0.00071550,-0.00000698,0.00005055,0.00264906,-0. 02356609,-0.20820437,-0.00021731,-0.00007222,-0.00041446,-0.00009304,- 0.00020045,-0.00190169,-0.04896936,0.00087006,0.38347953,0.00108045,0. 00054307,-0.00040059,-0.00099764,-0.00096753,0.00170467,0.00500668,0.0 1304165,-0.00561952,-0.13440714,0.08507894,-0.02065589,-0.04523802,0.0 1624243,0.00522869,-0.00063534,-0.00224817,0.00234015,0.00030305,-0.00 012596,0.00020390,-0.00035218,0.00017543,-0.00018453,0.00026487,0.0000 8684,-0.00023423,-0.00460874,0.00285661,0.00031219,0.45789415,0.000206 07,-0.00030703,0.00010696,-0.00078395,-0.00072171,0.00286180,0.0196654 0,-0.03371829,0.01148582,0.07910417,-0.13873100,0.01718544,0.01160185, 0.00413578,-0.00242439,-0.00138318,0.00115746,0.00170377,-0.00012936,- 0.00024136,-0.00003960,-0.00011727,-0.00006100,-0.00030050,0.00030638, -0.00032343,-0.00013362,0.00318577,0.00015023,0.00119012,-0.02124607,0 .44668144,-0.00046899,0.00022159,0.00004546,0.00236675,0.00283892,0.00 391705,-0.00925121,0.01215583,0.00167754,-0.01824378,0.01410447,-0.062 60261,0.00635053,-0.00307979,0.00485060,0.00211260,0.00192289,0.003565 51,-0.00016385,0.00022991,-0.00041353,0.00002019,-0.00044060,-0.000698 24,-0.00033065,-0.00008991,-0.00026057,0.00341963,-0.00065847,-0.00221 201,-0.02022151,-0.00535194,0.39958476,-0.00182546,0.00188760,0.001045 19,0.00019749,-0.00001514,-0.00001977,-0.00233651,0.00045735,0.0016888 7,-0.01300254,-0.02643366,0.01544397,-0.03800988,-0.02467588,0.0092560 3,-0.00087278,0.02358142,-0.00809155,-0.00000098,0.00000992,-0.0000088 5,0.00012082,0.00030040,-0.00023402,-0.00004124,-0.00009757,-0.0001485 3,-0.00027285,-0.00053196,0.00007844,-0.00271977,-0.00072430,0.0006923 4,0.05939711,0.00220909,-0.00027862,0.00188397,0.00008971,0.00059084,- 0.00027389,-0.00058037,0.00040237,0.00222190,-0.01338292,-0.01165999,0 .01043602,-0.02446109,-0.18528490,0.06521115,0.01070172,-0.03038114,0. 01228643,-0.00003194,0.00001791,0.00005020,0.00000012,-0.00035534,-0.0 0001035,-0.00009821,-0.00030896,-0.00018612,0.00042812,-0.00011992,-0. 00021512,-0.00082683,0.00001087,-0.00036764,0.02519195,0.22717832,0.00 092481,0.00194553,0.00453697,-0.00010956,-0.00019392,0.00021202,0.0020 7919,0.00186942,0.00398034,0.01026599,0.01369679,-0.00232565,0.0090540 9,0.06524274,-0.07104676,-0.00273402,0.00911342,0.00276816,0.00007513, 0.00005380,-0.00000970,-0.00011812,-0.00006920,-0.00030040,-0.00015219 ,-0.00018359,-0.00070461,-0.00022855,-0.00004031,-0.00041056,0.0005389 9,-0.00043848,-0.00134896,-0.01927854,-0.09026224,0.06528273,-0.008139 28,-0.01260305,0.00843026,0.00051524,0.00016081,0.00109216,0.00005651, -0.00025657,0.00019976,-0.00106705,0.00248621,0.00057698,-0.03746670,0 .00521465,0.00827199,-0.18636661,-0.04556367,0.05410398,0.00003321,-0. 00002698,0.00007017,0.00075787,-0.00022312,-0.00036864,-0.00002552,-0. 00014769,-0.00000490,0.00043429,0.00010291,-0.00046408,-0.00042311,-0. 00012094,0.00008919,-0.00017628,0.00049624,-0.00047830,0.23212166,-0.0 2573929,-0.01703230,0.01550031,0.00041876,-0.00202290,0.00281101,0.000 03479,0.00010795,0.00008186,0.00184619,-0.00060310,0.00207665,0.018356 24,0.00353450,-0.00377091,-0.04550027,-0.04844128,0.01399985,0.0000532 7,0.00000018,0.00001406,-0.00049888,-0.00068999,-0.00006170,-0.0004413 0,-0.00013783,0.00004475,0.00001905,-0.00004283,-0.00039965,0.00010112 ,0.00012030,-0.00017159,0.00077690,-0.00005977,-0.00070333,0.05043300, 0.06531373,0.01384168,0.01229547,-0.00285469,0.00094254,0.00285582,0.0 0374158,0.00008184,0.00017653,0.00020276,0.00086753,0.00188291,0.00451 246,0.00293101,-0.00056969,0.00485626,0.05402183,0.01401141,-0.0603522 9,0.00011371,0.00004752,-0.00005008,-0.00025953,-0.00012988,-0.0010234 6,0.00011071,-0.00003023,-0.00030818,-0.00039127,-0.00038292,-0.000658 20,-0.00003245,-0.00012615,-0.00022330,-0.00059882,-0.00063671,-0.0009 1443,-0.07158431,-0.02941534,0.05295371,0.00017774,0.00033640,-0.00018 702,-0.00021943,0.00047937,0.00065794,-0.00073896,0.00002339,-0.000073 68,-0.01066842,0.01205937,-0.02043296,-0.00162937,0.00063258,-0.000129 91,0.00037216,-0.00034474,0.00036371,0.00003482,-0.00003401,0.00002724 ,0.00000399,-0.00005471,-0.00006988,-0.00003729,0.00001801,-0.00002834 ,0.00000465,-0.00021149,-0.00005129,-0.04069300,0.00296868,-0.04754819 ,-0.00045590,0.00001009,-0.00016200,-0.00001129,-0.00002587,-0.0000321 6,0.06185777,-0.00007905,0.00001165,-0.00000721,-0.00019661,-0.0004887 1,-0.00043695,0.00133408,-0.00025954,-0.00019631,0.01483305,-0.0066618 2,0.01960826,0.00021245,-0.00044964,0.00036494,-0.00004280,-0.00019500 ,-0.00053799,-0.00000564,-0.00003133,0.00007158,0.00003869,0.00002179, 0.00009455,0.00005448,0.00000645,0.00005154,-0.00022225,0.00024790,-0. 00017764,0.00172023,-0.03429864,0.01181685,-0.00002914,0.00021853,0.00 016591,0.00002629,0.00000801,0.00003499,-0.00718115,0.04124552,0.00015 876,-0.00017356,0.00003812,-0.00006836,-0.00001068,0.00001486,0.000185 54,-0.00026578,0.00001724,-0.01413748,0.01055698,-0.00971283,0.0002377 6,-0.00000623,-0.00022843,-0.00003061,0.00022106,0.00010128,-0.0000299 0,0.00006600,-0.00006671,-0.00009148,0.00006893,-0.00001830,0.00002465 ,0.00003405,-0.00000709,-0.00009154,-0.00024707,-0.00003603,-0.0406574 6,0.01377855,-0.19029085,-0.00011251,-0.00013606,0.00015179,-0.0000385 6,-0.00003342,0.00005145,0.04286630,-0.02631054,0.24353995,-0.00003555 ,0.00029313,0.00032852,-0.00110938,-0.00168317,0.00078315,-0.03462442, 0.00999571,-0.00569978,-0.00017231,-0.00086226,-0.00048205,0.00008581, 0.00059180,-0.00001679,0.00081380,0.00004991,-0.00016102,-0.00239279,0 .00448332,-0.01350742,-0.00040550,0.00029303,-0.00002198,0.00010185,0. 00030004,-0.00034528,-0.11280910,0.02956052,-0.00793216,-0.02161583,-0 .03375886,-0.00133660,0.00014454,-0.00049370,0.00014684,-0.00052749,-0 .00018744,0.00016126,0.00052165,-0.00152059,0.00093692,0.27425295,0.00 062662,0.00001622,-0.00021453,-0.00236949,-0.00072137,0.00058657,0.011 64771,0.00477131,-0.00233187,0.00055718,-0.00019081,-0.00052504,0.0010 5099,-0.00138467,0.00035372,-0.00003158,-0.00061170,0.00016091,0.00287 456,0.00363560,0.00772510,-0.00021378,0.00015239,0.00007552,0.00055347 ,0.00024025,0.00010118,0.03161123,-0.04667845,0.00581754,-0.04081084,- 0.02443462,0.01066304,-0.00028990,0.00017334,0.00008624,0.00018292,-0. 00001459,0.00000281,0.00172595,-0.00068328,0.00078539,0.02207971,0.254 90409,0.00019735,-0.00033881,-0.00022585,0.00226955,0.00017477,-0.0012 4876,-0.00637323,-0.00282159,0.00762586,0.00222522,0.00018950,-0.00068 683,-0.00043247,0.00009139,-0.00037908,0.00061071,0.00001957,-0.000321 14,-0.01927344,0.01194557,-0.02053184,-0.00004001,0.00024937,0.0000714 1,-0.00017687,0.00043816,0.00032243,-0.01648993,0.00900643,-0.04321257 ,-0.00122113,0.01375386,0.00758305,0.00007434,-0.00014853,0.00036708,- 0.00029702,-0.00006132,0.00027056,0.00281785,0.00288839,0.00094308,0.0 3579867,0.07100386,0.48976462,-0.00058235,-0.00011248,0.00011086,0.001 52720,0.00070236,-0.00058558,-0.00306614,-0.00360830,0.00285934,-0.045 42595,0.00685223,0.01529156,-0.00236309,0.00363567,-0.00082628,-0.0012 7996,0.00015974,0.00001753,-0.00103514,-0.00071384,-0.00075218,0.00037 103,-0.00025799,0.00000579,-0.00025698,-0.00030977,0.00015244,0.016590 63,0.00971458,-0.00244122,-0.17198704,-0.02346135,0.09869885,0.0003807 6,0.00041071,-0.00022771,0.00010431,0.00027311,-0.00014459,-0.01054642 ,-0.00408436,0.01668596,-0.05657842,-0.04238285,0.01007610,0.29297801, -0.00035742,0.00011302,-0.00000422,0.00140590,0.00034996,-0.00013665,- 0.00475792,-0.00206608,0.00144696,0.01314055,0.00589364,-0.00733326,0. 00110809,-0.00044762,-0.00011253,0.00063017,0.00053824,-0.00015751,0.0 0005166,-0.00024525,-0.00189426,0.00006518,-0.00003986,-0.00005994,-0. 00023681,0.00008996,-0.00002843,0.00617391,-0.02876105,0.00309693,-0.0 1870918,-0.05155906,0.01583069,0.00027575,-0.00033143,0.00002087,-0.00 016206,-0.00006430,0.00007050,-0.00867052,0.00130560,0.00742137,-0.035 07509,-0.12417101,-0.01242111,0.08054105,0.23386598,0.00019856,-0.0000 6399,0.00003315,-0.00061674,-0.00027296,0.00016047,0.00127218,0.000956 68,-0.00115262,0.01069520,-0.00367859,0.00214613,0.00016193,-0.0007054 2,0.00057453,0.00011815,-0.00005403,0.00005904,0.00074597,-0.00106718, 0.00001460,-0.00012234,0.00007659,-0.00001965,0.00007984,0.00007088,-0 .00012372,-0.00516670,0.00651767,0.00389750,0.09362414,0.01385803,-0.0 9919672,-0.00023715,-0.00003189,-0.00008702,-0.00002110,-0.00007531,-0 .00002689,0.03014684,0.01131086,-0.02918554,0.01263809,-0.00437975,-0. 02925360,-0.13405352,-0.00703720,0.14620625,-0.00005207,-0.00006438,-0 .00005495,0.00010262,0.00029105,-0.00037011,0.00078110,-0.00034997,0.0 0063767,-0.00036931,-0.00041446,-0.00024021,0.00001286,-0.00020581,-0. 00010513,-0.00023709,-0.00001606,-0.00001743,-0.00335298,0.00227309,-0 .00124761,0.00015859,-0.00009529,0.00005120,0.00001086,-0.00011450,0.0 0023274,0.00382614,-0.00197980,-0.02580202,-0.00124653,0.00091401,0.00 045978,0.00002749,0.00019997,0.00002807,0.00020457,0.00007324,-0.00001 715,0.00038311,0.00098300,0.00025287,-0.03946414,-0.00335819,-0.011681 16,0.00626986,-0.00673879,-0.01040469,0.03232963,-0.00023616,0.0000955 2,0.00009667,0.00002398,0.00016191,0.00017910,-0.00027667,0.00057728,- 0.00077812,-0.00014017,0.00001083,-0.00019222,-0.00003849,0.00013824,0 .00000035,-0.00011487,0.00019640,-0.00001743,0.00126132,-0.00080626,0. 00113117,0.00007652,-0.00012026,-0.00002011,-0.00011825,-0.00024121,-0 .00005773,0.00030528,0.00440622,0.00918340,0.00239287,0.00054269,-0.00 075225,0.00005743,-0.00000693,-0.00001299,0.00004872,0.00001049,-0.000 04773,0.00058815,0.00066761,0.00027100,-0.00567333,-0.04236579,-0.1018 7745,-0.00693680,-0.01674350,-0.01848277,0.00882381,0.05397083,-0.0001 6354,0.00009273,0.00017806,-0.00113487,0.00021715,0.00047084,0.0035208 9,0.00185135,-0.00293413,-0.00102692,-0.00053802,0.00093657,0.00021175 ,0.00011451,0.00008440,-0.00067190,0.00003574,0.00022843,-0.00112185,0 .00088955,0.00152576,0.00014652,-0.00023668,-0.00003146,0.00010583,-0. 00041140,-0.00004798,-0.01692512,0.00457123,-0.01910213,0.00358870,-0. 00345559,-0.00513332,0.00001440,0.00018125,-0.00026647,0.00033559,0.00 009849,-0.00021511,-0.00049084,-0.00046525,-0.00176982,-0.02107473,-0. 10074259,-0.41440004,-0.01074858,-0.01292516,0.00060565,0.04755599,0.1 1299488,0.43987509,0.00001174,0.00014030,-0.00006552,-0.00008281,0.000 15145,-0.00070646,-0.00165588,0.00055332,0.00034086,0.00167823,0.01932 660,0.00430259,-0.00143210,0.00126414,0.00013480,0.00008368,-0.0002856 8,-0.00005792,-0.00010456,0.00001389,-0.00000662,0.00004921,-0.0000096 2,0.00005790,-0.00007099,0.00003218,0.00003790,0.00114462,0.00035569,0 .00007559,-0.03960319,-0.03570927,-0.01628780,-0.00047452,0.00021256,0 .00035156,0.00001804,0.00002744,0.00002336,0.00167966,-0.00584793,-0.0 0609900,-0.00462063,-0.00142922,0.00332182,-0.02307569,-0.03113905,0.0 0094648,0.00070877,0.00060872,-0.00156767,0.06589498,-0.00028685,-0.00 003216,0.00007498,0.00029880,-0.00009641,0.00048962,0.00086708,-0.0002 5496,-0.00022388,0.00933298,-0.03235064,-0.00699072,0.00060253,-0.0006 5154,-0.00028696,-0.00006557,0.00026120,0.00038419,0.00000259,-0.00003 526,0.00007860,0.00006223,-0.00009130,-0.00005769,0.00001927,-0.000058 30,0.00000056,0.00007366,0.00052480,-0.00036504,-0.03714463,-0.1686677 6,-0.05905354,0.00026934,0.00021728,-0.00029369,0.00004199,0.00005260, -0.00004389,-0.00233672,-0.00062952,-0.00605396,-0.00182281,-0.0009024 5,0.00013072,-0.02187662,-0.01762167,0.00302812,0.00029151,0.00035907, 0.00034584,0.05169138,0.22003915,0.00013829,0.00008804,-0.00007059,-0. 00023526,0.00013179,-0.00015177,-0.00033440,0.00009336,-0.00006274,0.0 0107263,0.00024629,0.00444873,0.00045354,-0.00008671,-0.00002239,-0.00 009598,-0.00024344,-0.00014585,0.00010168,0.00008552,0.00013404,0.0000 0301,0.00001782,0.00003203,-0.00000322,0.00000972,0.00003133,-0.000951 09,-0.00035843,-0.00019752,-0.01806296,-0.06325905,-0.05901139,0.00039 551,-0.00003176,0.00011642,0.00002122,0.00003271,0.00001879,-0.0076567 5,-0.01830418,-0.01355603,0.00365537,0.00045870,-0.00193773,0.00663061 ,0.01256601,0.00559917,-0.00046316,-0.00019268,0.00116252,0.01522840,0 .06881793,0.06357254,0.00029248,0.00009939,0.00009034,-0.00277168,-0.0 0059981,0.00046317,-0.01155676,-0.02837501,0.00138503,-0.00209334,-0.0 0056516,0.00080364,0.00004776,-0.00008788,0.00059011,0.00001361,-0.000 04643,0.00000350,0.00410968,-0.00087870,-0.00034992,-0.00001639,0.0000 4200,-0.00003736,-0.00104934,0.00030866,-0.00012732,-0.03575186,-0.018 94678,-0.00324216,-0.00002269,-0.00051706,-0.00035718,-0.00007933,-0.0 0007496,0.00002432,-0.00004239,-0.00001994,-0.00003538,-0.00003565,0.0 0000746,0.00000796,-0.00156729,0.01797456,-0.00140809,-0.00202345,0.00 245571,-0.00000519,-0.00009306,-0.00065154,-0.00055257,-0.00014808,-0. 00002072,0.00010249,0.05278775,0.00016228,-0.00010167,0.00023549,-0.00 030272,-0.00008149,-0.00018642,-0.01853410,-0.01750730,0.00362927,-0.0 0009553,0.00009037,-0.00010278,-0.00009686,-0.00003604,0.00016041,0.00 020565,-0.00004809,-0.00001448,-0.00167550,-0.00816429,-0.00959724,-0. 00001337,0.00008918,-0.00002866,0.00011850,0.00045477,-0.00014706,-0.0 2383828,-0.20598026,-0.02819756,-0.00015900,0.00026499,0.00017970,-0.0 0001032,-0.00002248,0.00000325,-0.00008946,-0.00003846,0.00000482,0.00 001751,-0.00003463,0.00003397,0.01342993,-0.02173097,0.00777415,0.0014 5441,-0.00010791,0.00003105,-0.00051248,-0.00085411,-0.00261407,0.0000 4304,-0.00006238,-0.00007177,0.02989652,0.25387108,-0.00010165,-0.0001 6284,-0.00009798,0.00020121,0.00025520,-0.00003823,0.00561322,0.009494 63,0.00390038,0.00083175,-0.00009439,-0.00007943,0.00022343,0.00010282 ,-0.00032915,-0.00019767,0.00012259,-0.00002508,-0.00199018,-0.0213979 5,-0.00891687,0.00002080,-0.00000188,0.00004306,-0.00007134,-0.0000172 5,0.00046790,-0.00354706,-0.02752715,-0.03732836,-0.00025086,-0.000395 01,0.00016571,0.00004063,0.00002923,-0.00000065,0.00006583,0.00003299, 0.00001957,-0.00001731,0.00002823,0.00001350,-0.00387164,0.01036987,0. 00525425,-0.00074943,0.00165936,-0.00025239,0.00118529,-0.00142439,-0. 00116867,-0.00002980,0.00001852,0.00004063,0.00264470,0.02890767,0.038 33143||0.00000004,0.00000028,-0.00000022,-0.00000016,0.00000021,0.0000 0067,0.00000044,0.00000016,-0.00000030,0.00000012,0.00000033,-0.000000 85,-0.00000031,-0.00000009,-0.00000015,0.00000003,-0.00000037,0.000000 06,0.00000069,-0.00000043,0.00000066,0.,-0.00000004,-0.00000009,0.0000 0002,-0.00000002,-0.00000008,0.00000087,-0.00000188,0.00000172,-0.0000 0340,-0.00000334,0.00000143,0.00000005,0.00000003,0.00000006,0.,0.,0.0 0000003,0.00000053,0.00000031,-0.00000038,0.00000190,0.00000378,-0.000 00239,0.00000012,0.00000173,-0.00000005,0.,-0.00000022,-0.00000010,-0. 00000060,-0.00000032,0.00000023,-0.00000033,-0.00000012,-0.00000025||| @ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:43:10 2018.