Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12824. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_wor k\cheletropic_produc_minimisation_hopefully_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -1.28489 0.45642 -0.57333 C 0.03625 1.13709 -0.78079 C 0.25634 -0.44035 1.23659 C -1.16481 -0.43204 0.64948 C 0.37157 1.87709 0.45967 H 0.60759 2.93515 0.51671 C 0.51794 1.02749 1.51809 H 0.83828 1.31864 2.50596 H 0.47606 -1.16253 2.02318 H 0.18559 1.63379 -1.71736 S 1.01576 -0.31949 -0.38213 O 2.39546 0.05327 -0.27331 O 0.6441 -1.42925 -1.20597 C -2.16485 -1.12212 1.19428 H -2.05346 -1.74615 2.06944 H -3.17492 -1.11509 0.80584 C -2.35706 0.45302 -1.37024 H -3.21911 -0.17966 -1.21858 H -2.44456 1.08699 -2.24115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 estimate D2E/DX2 ! ! R2 R(1,4) 1.5163 estimate D2E/DX2 ! ! R3 R(1,17) 1.3359 estimate D2E/DX2 ! ! R4 R(2,5) 1.4828 estimate D2E/DX2 ! ! R5 R(2,10) 1.0706 estimate D2E/DX2 ! ! R6 R(3,4) 1.5377 estimate D2E/DX2 ! ! R7 R(3,7) 1.5173 estimate D2E/DX2 ! ! R8 R(3,9) 1.0902 estimate D2E/DX2 ! ! R9 R(3,11) 1.7921 estimate D2E/DX2 ! ! R10 R(4,14) 1.3316 estimate D2E/DX2 ! ! R11 R(5,6) 1.0856 estimate D2E/DX2 ! ! R12 R(5,7) 1.3651 estimate D2E/DX2 ! ! R13 R(7,8) 1.0785 estimate D2E/DX2 ! ! R14 R(11,12) 1.4333 estimate D2E/DX2 ! ! R15 R(11,13) 1.4312 estimate D2E/DX2 ! ! R16 R(14,15) 1.0806 estimate D2E/DX2 ! ! R17 R(14,16) 1.0822 estimate D2E/DX2 ! ! R18 R(17,18) 1.08 estimate D2E/DX2 ! ! R19 R(17,19) 1.0808 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.9124 estimate D2E/DX2 ! ! A2 A(2,1,17) 128.7035 estimate D2E/DX2 ! ! A3 A(4,1,17) 122.8984 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.0475 estimate D2E/DX2 ! ! A5 A(1,2,10) 117.0132 estimate D2E/DX2 ! ! A6 A(5,2,10) 117.9537 estimate D2E/DX2 ! ! A7 A(4,3,7) 103.0 estimate D2E/DX2 ! ! A8 A(4,3,9) 117.7315 estimate D2E/DX2 ! ! A9 A(4,3,11) 92.6601 estimate D2E/DX2 ! ! A10 A(7,3,9) 118.1784 estimate D2E/DX2 ! ! A11 A(7,3,11) 91.6776 estimate D2E/DX2 ! ! A12 A(9,3,11) 127.6606 estimate D2E/DX2 ! ! A13 A(1,4,3) 112.5989 estimate D2E/DX2 ! ! A14 A(1,4,14) 125.0401 estimate D2E/DX2 ! ! A15 A(3,4,14) 122.3501 estimate D2E/DX2 ! ! A16 A(2,5,6) 125.4173 estimate D2E/DX2 ! ! A17 A(2,5,7) 111.24 estimate D2E/DX2 ! ! A18 A(6,5,7) 122.8567 estimate D2E/DX2 ! ! A19 A(3,7,5) 116.0873 estimate D2E/DX2 ! ! A20 A(3,7,8) 118.8345 estimate D2E/DX2 ! ! A21 A(5,7,8) 125.0296 estimate D2E/DX2 ! ! A22 A(3,11,12) 110.9086 estimate D2E/DX2 ! ! A23 A(3,11,13) 110.9525 estimate D2E/DX2 ! ! A24 A(12,11,13) 119.6914 estimate D2E/DX2 ! ! A25 A(4,14,15) 123.5878 estimate D2E/DX2 ! ! A26 A(4,14,16) 123.4173 estimate D2E/DX2 ! ! A27 A(15,14,16) 112.9949 estimate D2E/DX2 ! ! A28 A(1,17,18) 123.9406 estimate D2E/DX2 ! ! A29 A(1,17,19) 122.9692 estimate D2E/DX2 ! ! A30 A(18,17,19) 113.0897 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -56.7971 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 167.1892 estimate D2E/DX2 ! ! D3 D(17,1,2,5) 131.1312 estimate D2E/DX2 ! ! D4 D(17,1,2,10) -4.8825 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -3.6834 estimate D2E/DX2 ! ! D6 D(2,1,4,14) 175.1386 estimate D2E/DX2 ! ! D7 D(17,1,4,3) 168.9509 estimate D2E/DX2 ! ! D8 D(17,1,4,14) -12.227 estimate D2E/DX2 ! ! D9 D(2,1,17,18) 170.6133 estimate D2E/DX2 ! ! D10 D(2,1,17,19) -9.0994 estimate D2E/DX2 ! ! D11 D(4,1,17,18) -0.3937 estimate D2E/DX2 ! ! D12 D(4,1,17,19) 179.8937 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -125.2064 estimate D2E/DX2 ! ! D14 D(1,2,5,7) 62.6366 estimate D2E/DX2 ! ! D15 D(10,2,5,6) 10.3311 estimate D2E/DX2 ! ! D16 D(10,2,5,7) -161.826 estimate D2E/DX2 ! ! D17 D(7,3,4,1) 56.9935 estimate D2E/DX2 ! ! D18 D(7,3,4,14) -121.8649 estimate D2E/DX2 ! ! D19 D(9,3,4,1) -171.0241 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 10.1175 estimate D2E/DX2 ! ! D21 D(11,3,4,1) -35.345 estimate D2E/DX2 ! ! D22 D(11,3,4,14) 145.7966 estimate D2E/DX2 ! ! D23 D(4,3,7,5) -55.3604 estimate D2E/DX2 ! ! D24 D(4,3,7,8) 127.0487 estimate D2E/DX2 ! ! D25 D(9,3,7,5) 172.9221 estimate D2E/DX2 ! ! D26 D(9,3,7,8) -4.6688 estimate D2E/DX2 ! ! D27 D(11,3,7,5) 37.7588 estimate D2E/DX2 ! ! D28 D(11,3,7,8) -139.8321 estimate D2E/DX2 ! ! D29 D(4,3,11,12) 164.8414 estimate D2E/DX2 ! ! D30 D(4,3,11,13) -59.5913 estimate D2E/DX2 ! ! D31 D(7,3,11,12) 61.7414 estimate D2E/DX2 ! ! D32 D(7,3,11,13) -162.6913 estimate D2E/DX2 ! ! D33 D(9,3,11,12) -66.5283 estimate D2E/DX2 ! ! D34 D(9,3,11,13) 69.039 estimate D2E/DX2 ! ! D35 D(1,4,14,15) -179.7656 estimate D2E/DX2 ! ! D36 D(1,4,14,16) 0.1857 estimate D2E/DX2 ! ! D37 D(3,4,14,15) -1.0529 estimate D2E/DX2 ! ! D38 D(3,4,14,16) 178.8984 estimate D2E/DX2 ! ! D39 D(2,5,7,3) -2.5739 estimate D2E/DX2 ! ! D40 D(2,5,7,8) 174.8487 estimate D2E/DX2 ! ! D41 D(6,5,7,3) -174.9665 estimate D2E/DX2 ! ! D42 D(6,5,7,8) 2.4561 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 101 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284889 0.456422 -0.573333 2 6 0 0.036253 1.137094 -0.780788 3 6 0 0.256342 -0.440353 1.236589 4 6 0 -1.164813 -0.432041 0.649483 5 6 0 0.371567 1.877085 0.459665 6 1 0 0.607591 2.935150 0.516713 7 6 0 0.517939 1.027489 1.518094 8 1 0 0.838277 1.318636 2.505955 9 1 0 0.476058 -1.162530 2.023182 10 1 0 0.185589 1.633788 -1.717363 11 16 0 1.015764 -0.319487 -0.382130 12 8 0 2.395460 0.053275 -0.273311 13 8 0 0.644100 -1.429252 -1.205975 14 6 0 -2.164848 -1.122120 1.194283 15 1 0 -2.053462 -1.746152 2.069441 16 1 0 -3.174917 -1.115092 0.805836 17 6 0 -2.357060 0.453021 -1.370244 18 1 0 -3.219108 -0.179657 -1.218579 19 1 0 -2.444561 1.086993 -2.241154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500590 0.000000 3 C 2.540751 2.570329 0.000000 4 C 1.516266 2.439349 1.537675 0.000000 5 C 2.414377 1.482817 2.446918 2.780028 0.000000 6 H 3.303600 2.289747 3.469239 3.807495 1.085571 7 C 2.819641 2.351360 1.517313 2.390893 1.365104 8 H 3.838393 3.388050 2.245881 3.244030 2.171862 9 H 3.530415 3.652937 1.090203 2.261221 3.419761 10 H 2.203929 1.070597 3.610111 3.419532 2.198462 11 S 2.435487 1.800000 1.792088 2.414914 2.438963 12 O 3.714500 2.645383 2.664449 3.709801 2.821290 13 O 2.770740 2.671404 2.663531 2.776566 3.712209 14 C 2.527961 3.721532 2.515702 1.331573 3.996035 15 H 3.525094 4.561121 2.780998 2.129053 4.647579 16 H 2.818505 4.230997 3.523402 2.128737 4.653010 17 C 1.335900 2.558000 3.797837 2.506808 3.580772 18 H 2.135917 3.538767 4.263164 2.788096 4.465382 19 H 2.126990 2.879170 4.660725 3.507278 3.981111 6 7 8 9 10 6 H 0.000000 7 C 2.156379 0.000000 8 H 2.573600 1.078542 0.000000 9 H 4.367806 2.247899 2.553519 0.000000 10 H 2.619680 3.308510 4.285060 4.679257 0.000000 11 S 3.401057 2.381811 3.325054 2.605288 2.507454 12 O 3.482215 2.771878 3.427867 3.230505 3.076823 13 O 4.692227 3.670428 4.622447 3.244508 3.139103 14 C 4.960540 3.452972 4.086139 2.768229 4.647286 15 H 5.604173 3.822195 4.236228 2.596387 5.547723 16 H 5.549362 4.328412 4.991910 3.848870 5.021542 17 C 4.302409 4.115596 5.097488 4.706581 2.824849 18 H 5.230381 4.786659 5.707837 5.012914 3.889644 19 H 4.509673 4.786637 5.776307 5.636926 2.736975 11 12 13 14 15 11 S 0.000000 12 O 1.433302 0.000000 13 O 1.431235 2.476895 0.000000 14 C 3.639449 4.932726 3.707527 0.000000 15 H 4.179200 5.340349 4.255069 1.080613 0.000000 16 H 4.427872 5.792990 4.327929 1.082211 1.803495 17 C 3.598483 4.893823 3.546392 3.015761 4.093894 18 H 4.318951 5.698347 4.060298 2.796713 3.824096 19 H 4.172290 5.326047 4.116177 4.093977 5.173094 16 17 18 19 16 H 0.000000 17 C 2.804138 0.000000 18 H 2.230526 1.080005 0.000000 19 H 3.829719 1.080769 1.802771 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 1.191826 -0.595739 0.518632 2 6 0 -0.199752 -0.813491 1.036190 3 6 0 -0.220370 1.274947 -0.462006 4 6 0 1.184920 0.666948 -0.320795 5 6 0 -0.604388 0.397763 1.789767 6 1 0 -0.957917 0.411316 2.816070 7 6 0 -0.643423 1.494910 0.978438 8 1 0 -0.984924 2.473541 1.276617 9 1 0 -0.349339 2.095995 -1.167549 10 1 0 -0.413435 -1.768854 1.469548 11 16 0 -1.004404 -0.336049 -0.501531 12 8 0 -2.416258 -0.223339 -0.281715 13 8 0 -0.517778 -1.115285 -1.598991 14 6 0 2.261831 1.226875 -0.868363 15 1 0 2.230266 2.130422 -1.460250 16 1 0 3.260780 0.823497 -0.765567 17 6 0 2.249654 -1.407596 0.599366 18 1 0 3.179130 -1.240864 0.075262 19 1 0 2.256406 -2.306985 1.198628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6393151 1.0621973 1.0278838 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.252224476677 -1.125783403682 0.980073302434 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 -0.377476057267 -1.537275155760 1.958114988986 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 -0.416438960907 2.409301026748 -0.873065357730 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 2.239174412598 1.260348749235 -0.606214405617 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 -1.142128208398 0.751662957965 3.382170052394 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 H6 Shell 6 S 6 bf 21 - 21 -1.810200954443 0.777274772562 5.321600867200 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 C7 Shell 7 SP 6 bf 22 - 25 -1.215893726342 2.824970321317 1.848980383548 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 H8 Shell 8 S 6 bf 26 - 26 -1.861237335142 4.674315203743 2.412456003145 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 -0.660155952852 3.960856151203 -2.206348482005 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 H10 Shell 10 S 6 bf 28 - 28 -0.781279807060 -3.342650037922 2.777043105870 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 S11 Shell 11 SPD 6 bf 29 - 37 -1.898048421734 -0.635040455313 -0.947755335873 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 O12 Shell 12 SP 6 bf 38 - 41 -4.566065877437 -0.422049024617 -0.532364718002 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 O13 Shell 13 SP 6 bf 42 - 45 -0.978458156009 -2.107583404644 -3.021654645813 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 C14 Shell 14 SP 6 bf 46 - 49 4.274240540816 2.318457970427 -1.640968518596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.214592797474 4.025914630081 -2.759473379350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 6.161980483690 1.556183993559 -1.446712260303 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 C17 Shell 17 SP 6 bf 52 - 55 4.251229851043 -2.659970068916 1.132638001197 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 H18 Shell 18 S 6 bf 56 - 56 6.007685341590 -2.344893239450 0.142224870627 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 4.263988472738 -4.359569138693 2.265078879623 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 355.5490300873 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) = -0.410457490688E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.23055 -1.11086 -1.07564 -1.01449 -0.99734 Alpha occ. eigenvalues -- -0.90157 -0.89264 -0.78204 -0.73106 -0.72447 Alpha occ. eigenvalues -- -0.65390 -0.64605 -0.61298 -0.57699 -0.56193 Alpha occ. eigenvalues -- -0.55948 -0.54240 -0.52689 -0.51922 -0.51310 Alpha occ. eigenvalues -- -0.47843 -0.46178 -0.44954 -0.43386 -0.43154 Alpha occ. eigenvalues -- -0.41758 -0.41466 -0.38144 -0.36346 Alpha virt. eigenvalues -- -0.01001 0.00393 0.01703 0.04544 0.08761 Alpha virt. eigenvalues -- 0.10117 0.10290 0.11077 0.11433 0.13065 Alpha virt. eigenvalues -- 0.13802 0.14095 0.16705 0.18742 0.19008 Alpha virt. eigenvalues -- 0.19449 0.19996 0.20113 0.20399 0.20517 Alpha virt. eigenvalues -- 0.21213 0.21378 0.22320 0.31966 0.32556 Alpha virt. eigenvalues -- 0.32849 0.34343 0.36208 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.23055 -1.11086 -1.07564 -1.01449 -0.99734 1 1 C 1S 0.20956 -0.25912 0.18602 0.30512 -0.32677 2 1PX -0.10197 0.03029 0.02807 0.16960 -0.00339 3 1PY 0.04427 -0.04515 -0.00310 -0.02497 0.17003 4 1PZ -0.01989 0.00231 -0.04583 -0.05435 -0.09205 5 2 C 1S 0.31036 -0.20465 -0.01266 -0.07935 -0.34099 6 1PX -0.01752 -0.06805 0.08860 0.08457 -0.07176 7 1PY 0.10426 -0.09275 -0.05201 -0.07441 0.02823 8 1PZ -0.09599 -0.02562 -0.05464 -0.04029 -0.00734 9 3 C 1S 0.28635 -0.17655 -0.00903 -0.04787 0.35045 10 1PX -0.01743 -0.06617 0.08114 0.07929 0.06895 11 1PY -0.12720 0.00703 -0.03027 -0.00256 0.01104 12 1PZ 0.06872 -0.09363 -0.06100 -0.06997 0.00336 13 4 C 1S 0.20634 -0.25625 0.17864 0.31304 0.31232 14 1PX -0.09825 0.02262 0.02876 0.17053 0.01101 15 1PY -0.03607 0.01661 -0.03952 -0.01985 0.18009 16 1PZ 0.03260 -0.04254 -0.01313 -0.02948 -0.11406 17 5 C 1S 0.23424 -0.24823 -0.16252 -0.26176 -0.11287 18 1PX 0.01949 -0.03637 0.02699 0.01149 -0.02672 19 1PY -0.01188 -0.01725 -0.02817 -0.05031 0.11605 20 1PZ -0.12886 0.08416 0.04582 0.05373 -0.00236 21 6 H 1S 0.05294 -0.07169 -0.05654 -0.09602 -0.04869 22 7 C 1S 0.23420 -0.24068 -0.16161 -0.24399 0.14738 23 1PX 0.02341 -0.04054 0.02477 0.00782 0.02713 24 1PY -0.11605 0.08178 0.05272 0.06986 0.04016 25 1PZ -0.04961 0.00113 -0.01465 -0.04619 -0.10439 26 8 H 1S 0.05424 -0.07066 -0.05614 -0.08819 0.06766 27 9 H 1S 0.07089 -0.04774 0.00014 -0.00235 0.16020 28 10 H 1S 0.08646 -0.05526 -0.00174 -0.01705 -0.16469 29 11 S 1S 0.56076 0.31525 0.00719 0.00707 0.00723 30 1PX 0.02505 -0.18834 0.32144 -0.17878 0.00779 31 1PY 0.01580 -0.13675 -0.16500 0.02546 0.12029 32 1PZ 0.03313 -0.19326 -0.24179 0.03437 -0.08371 33 1D 0 -0.00052 -0.00471 0.04570 -0.03396 -0.01298 34 1D+1 -0.01128 -0.04303 -0.01293 -0.00351 -0.01029 35 1D-1 0.02365 0.03441 0.04002 -0.01917 0.00763 36 1D+2 0.01864 0.03154 -0.05250 0.04411 -0.01058 37 1D-2 -0.00696 -0.02736 -0.01223 0.00013 0.01475 38 12 O 1S 0.23407 0.36944 -0.49133 0.35207 -0.01476 39 1PX 0.19108 0.18092 -0.18199 0.10395 -0.00335 40 1PY -0.00729 -0.04070 -0.01067 -0.01253 0.02716 41 1PZ -0.01618 -0.06724 -0.00679 -0.02492 -0.01711 42 13 O 1S 0.23037 0.38871 0.52967 -0.19127 0.01056 43 1PX -0.05097 -0.11045 -0.03019 0.00144 -0.00142 44 1PY 0.10474 0.09945 0.11223 -0.03495 0.03177 45 1PZ 0.14962 0.13939 0.15728 -0.04913 -0.01749 46 14 C 1S 0.04523 -0.12296 0.12210 0.34910 0.33982 47 1PX -0.03896 0.05437 -0.03900 -0.06553 -0.11057 48 1PY -0.01745 0.03040 -0.03474 -0.06962 -0.00557 49 1PZ 0.01669 -0.03481 0.02120 0.05314 0.02447 50 15 H 1S 0.01398 -0.03920 0.03865 0.12096 0.15071 51 16 H 1S 0.01160 -0.04344 0.04881 0.15268 0.10549 52 17 C 1S 0.04595 -0.11838 0.13233 0.34653 -0.33120 53 1PX -0.03929 0.05203 -0.04277 -0.06270 0.10664 54 1PY 0.02447 -0.04700 0.03889 0.08360 -0.03354 55 1PZ -0.00531 0.00523 -0.01574 -0.02663 -0.01925 56 18 H 1S 0.01215 -0.04193 0.05251 0.15258 -0.10263 57 19 H 1S 0.01377 -0.03718 0.04225 0.11962 -0.14459 6 7 8 9 10 O O O O O Eigenvalues -- -0.90157 -0.89264 -0.78204 -0.73106 -0.72447 1 1 C 1S -0.09801 -0.05558 0.27128 0.11693 0.12172 2 1PX -0.18421 0.21610 -0.02501 -0.12451 -0.08729 3 1PY 0.09747 -0.06546 0.25631 -0.09026 -0.04533 4 1PZ 0.01806 0.02114 -0.13002 0.14301 -0.00911 5 2 C 1S 0.33239 -0.20076 -0.21054 0.22210 0.03923 6 1PX -0.08167 -0.04980 0.16362 0.18209 0.08419 7 1PY 0.02312 0.06040 0.13229 -0.18697 -0.10437 8 1PZ 0.06929 0.13464 -0.05520 0.14360 -0.26434 9 3 C 1S -0.35342 -0.19267 -0.20509 0.16519 -0.19560 10 1PX 0.09202 -0.04368 0.12904 0.07462 -0.18331 11 1PY -0.02750 0.10072 -0.08491 0.30136 0.03386 12 1PZ -0.05249 0.08216 0.09236 0.02079 0.21030 13 4 C 1S 0.10461 -0.06928 0.27362 -0.00830 -0.17548 14 1PX 0.20486 0.19519 -0.02188 -0.04190 0.14800 15 1PY 0.04844 0.04987 -0.22479 0.11943 -0.09486 16 1PZ -0.06563 -0.02712 0.17614 0.00703 0.06507 17 5 C 1S 0.22102 0.37975 0.04150 -0.08922 -0.30942 18 1PX 0.01416 -0.06243 0.03234 0.07933 0.00684 19 1PY -0.16577 0.21270 0.15055 -0.06081 0.17795 20 1PZ 0.02819 0.03628 0.01478 0.02110 -0.20046 21 6 H 1S 0.11231 0.20394 0.02032 -0.04210 -0.26241 22 7 C 1S -0.22578 0.36942 0.05211 0.13798 0.31184 23 1PX -0.00820 -0.05206 0.03268 0.04494 -0.07271 24 1PY -0.08734 -0.03611 -0.02865 0.20637 0.17737 25 1PZ 0.15546 0.21966 0.13816 -0.09890 -0.02731 26 8 H 1S -0.12148 0.19482 0.02343 0.15663 0.25316 27 9 H 1S -0.15723 -0.06858 -0.17438 0.19813 -0.14219 28 10 H 1S 0.16324 -0.08063 -0.19571 0.21806 -0.00279 29 11 S 1S -0.01728 -0.11778 -0.13977 -0.32287 0.11509 30 1PX -0.01201 -0.10558 -0.03832 -0.07567 0.02332 31 1PY -0.15498 -0.08139 -0.03684 -0.09233 -0.08570 32 1PZ 0.08652 -0.11707 -0.05969 -0.05699 0.10178 33 1D 0 0.02197 0.01344 -0.01239 -0.00405 0.00359 34 1D+1 0.00687 -0.02393 -0.00505 -0.00251 0.01454 35 1D-1 -0.00709 0.03373 0.01453 0.00544 -0.00167 36 1D+2 0.01413 0.00034 0.03050 0.01007 -0.00376 37 1D-2 -0.01376 -0.01595 -0.00294 -0.01051 -0.01713 38 12 O 1S 0.01833 0.08943 0.20579 0.33442 -0.12808 39 1PX -0.00048 -0.01641 -0.05402 -0.17618 0.06897 40 1PY -0.04531 -0.01260 -0.01069 -0.02212 -0.02683 41 1PZ 0.02586 -0.01908 -0.01978 -0.00450 0.02555 42 13 O 1S 0.02295 0.27074 0.09930 0.30929 -0.10860 43 1PX -0.00530 -0.05045 0.01439 0.02118 -0.01078 44 1PY -0.03620 -0.00157 -0.02113 -0.11695 -0.02096 45 1PZ 0.02324 -0.00357 -0.03328 -0.12404 0.09108 46 14 C 1S 0.36605 0.21063 -0.23156 -0.00132 0.17837 47 1PX -0.01036 0.04509 -0.10030 -0.05012 0.19803 48 1PY -0.01096 -0.00705 -0.13027 0.07215 0.02383 49 1PZ 0.01026 0.00709 0.11099 -0.01010 -0.03717 50 15 H 1S 0.15992 0.09105 -0.20447 0.04207 0.10636 51 16 H 1S 0.15970 0.12572 -0.13531 -0.04831 0.18109 52 17 C 1S -0.34559 0.25704 -0.24268 -0.10033 -0.13211 53 1PX 0.01411 0.04352 -0.10279 -0.14522 -0.11104 54 1PY -0.00904 0.00732 0.16341 0.00599 0.06278 55 1PZ 0.00155 -0.00407 -0.05551 0.06877 -0.01874 56 18 H 1S -0.14716 0.14460 -0.14209 -0.14060 -0.10180 57 19 H 1S -0.15369 0.11423 -0.20974 -0.02842 -0.10282 11 12 13 14 15 O O O O O Eigenvalues -- -0.65390 -0.64605 -0.61298 -0.57699 -0.56193 1 1 C 1S -0.24984 0.05600 0.00930 0.03143 0.03221 2 1PX -0.02746 0.07315 -0.22201 0.18101 0.22477 3 1PY 0.08617 -0.07720 -0.17229 -0.09512 -0.22475 4 1PZ -0.09249 -0.05917 0.12200 0.21478 -0.12765 5 2 C 1S 0.12053 0.01342 -0.07631 -0.03014 -0.05564 6 1PX -0.23597 -0.04543 0.26308 0.00840 -0.25508 7 1PY -0.13001 -0.29327 0.00296 0.12056 -0.03361 8 1PZ -0.07406 0.00288 -0.18893 0.18417 -0.24112 9 3 C 1S -0.13576 0.00201 -0.08529 -0.04755 0.04044 10 1PX 0.21575 0.02464 0.27383 -0.01901 0.01213 11 1PY 0.00202 0.10495 -0.16476 0.09542 0.05283 12 1PZ 0.20153 -0.21048 -0.03784 0.15130 -0.11944 13 4 C 1S 0.23678 0.11317 0.01631 0.02572 -0.05128 14 1PX 0.02191 0.08098 -0.21942 0.19123 0.00132 15 1PY 0.11063 0.00582 0.18338 0.22767 0.04498 16 1PZ -0.02708 -0.09778 -0.11826 0.00208 -0.15559 17 5 C 1S -0.14347 0.04298 0.00487 0.00824 0.02108 18 1PX -0.00668 -0.14116 0.04768 0.11323 -0.18633 19 1PY 0.01024 0.07641 0.25318 -0.06756 0.11851 20 1PZ -0.15904 0.32672 0.02445 -0.23456 -0.10370 21 6 H 1S -0.16565 0.24908 0.00615 -0.17424 -0.01682 22 7 C 1S 0.12932 0.04757 0.00500 0.02675 -0.03951 23 1PX 0.02327 -0.12956 0.06403 0.09548 -0.08878 24 1PY 0.08829 0.28392 -0.06529 -0.16812 -0.20281 25 1PZ -0.00312 0.17364 0.23572 -0.11608 0.04816 26 8 H 1S 0.10965 0.24601 -0.01010 -0.13310 -0.12307 27 9 H 1S -0.16440 0.13186 -0.12204 -0.04302 0.09980 28 10 H 1S 0.14284 0.17601 -0.11923 -0.03861 -0.04459 29 11 S 1S -0.02979 0.16067 0.02664 0.03327 -0.01088 30 1PX 0.00881 -0.04624 0.05787 -0.22083 0.09046 31 1PY -0.20926 -0.09160 -0.05423 -0.01452 -0.08471 32 1PZ 0.16575 -0.06661 -0.04615 -0.06622 0.28401 33 1D 0 0.01337 -0.00789 -0.01208 0.00857 -0.00211 34 1D+1 0.00351 -0.00748 0.00479 0.00859 -0.02179 35 1D-1 -0.00312 -0.01555 -0.00021 0.02769 -0.02273 36 1D+2 0.00552 0.00533 0.02139 0.00507 -0.01315 37 1D-2 -0.00316 -0.00509 0.00349 0.00677 -0.00738 38 12 O 1S 0.02580 -0.18553 0.06958 -0.26805 0.05772 39 1PX -0.01830 0.15254 -0.05055 0.29447 -0.03748 40 1PY -0.11681 -0.07695 -0.04602 -0.04517 -0.04524 41 1PZ 0.10239 -0.07656 -0.04415 -0.12091 0.30762 42 13 O 1S 0.04240 -0.26984 -0.13608 0.00378 0.16302 43 1PX 0.01706 -0.10604 -0.00060 -0.23405 0.22118 44 1PY -0.13260 0.09406 0.06408 -0.01955 -0.24742 45 1PZ 0.05797 0.16945 0.11007 -0.06586 -0.00507 46 14 C 1S -0.12140 -0.08277 0.03959 -0.01151 -0.01322 47 1PX -0.26822 -0.20553 -0.14877 -0.27529 -0.15452 48 1PY -0.11347 -0.09442 0.26076 0.01759 0.09476 49 1PZ 0.13834 0.06217 -0.16182 0.12996 -0.10569 50 15 H 1S -0.16842 -0.10766 0.21791 -0.04374 0.09059 51 16 H 1S -0.17570 -0.14034 -0.14776 -0.18627 -0.13831 52 17 C 1S 0.12624 -0.06122 0.04398 -0.00919 0.00163 53 1PX 0.28062 -0.14603 -0.11974 -0.25226 -0.25965 54 1PY -0.19173 0.07843 -0.25827 0.08437 0.19877 55 1PZ -0.01574 -0.02537 0.18377 0.16934 -0.12002 56 18 H 1S 0.19517 -0.10067 -0.13424 -0.20743 -0.10388 57 19 H 1S 0.16371 -0.07978 0.22435 0.00547 -0.16460 16 17 18 19 20 O O O O O Eigenvalues -- -0.55948 -0.54240 -0.52689 -0.51922 -0.51310 1 1 C 1S 0.05950 0.00773 0.04543 0.03838 0.00553 2 1PX -0.05124 0.21752 -0.10096 -0.00987 -0.11531 3 1PY 0.12954 0.00723 0.07808 0.06818 0.02793 4 1PZ 0.00275 -0.04548 -0.00549 -0.01656 -0.04205 5 2 C 1S -0.02272 -0.05345 -0.05023 0.10981 0.01825 6 1PX 0.01942 -0.13751 0.04010 0.01269 0.11543 7 1PY 0.30924 -0.24008 0.10290 0.13886 -0.33139 8 1PZ -0.13513 0.17386 -0.10064 0.09340 -0.04983 9 3 C 1S 0.03962 0.03762 -0.01632 -0.11946 0.06582 10 1PX 0.14650 0.22005 -0.00011 0.01720 0.10943 11 1PY 0.40505 -0.18185 -0.04902 -0.05245 0.03237 12 1PZ -0.08532 0.36482 0.11369 -0.21471 -0.18510 13 4 C 1S -0.05387 0.01191 0.04874 -0.01141 0.02157 14 1PX -0.07569 -0.30038 -0.05645 -0.04383 -0.11221 15 1PY 0.00619 0.03721 -0.03801 -0.03345 -0.04896 16 1PZ 0.14204 0.14016 0.08141 -0.08108 0.02842 17 5 C 1S 0.06511 -0.01216 -0.01776 -0.03693 -0.01293 18 1PX 0.10544 -0.01094 -0.09359 0.07544 0.01413 19 1PY -0.07740 -0.03006 -0.13885 -0.09818 0.37052 20 1PZ 0.00623 0.16606 0.29382 -0.19241 -0.09664 21 6 H 1S 0.01784 0.10944 0.21835 -0.17554 -0.08239 22 7 C 1S -0.05281 0.02919 -0.05409 0.02135 0.00059 23 1PX 0.12314 0.15338 -0.06986 -0.12428 0.07802 24 1PY 0.07358 -0.00447 0.23736 0.17983 -0.28766 25 1PZ 0.00327 -0.16570 -0.11736 0.20110 0.22506 26 8 H 1S -0.00647 -0.05544 0.12014 0.20478 -0.16999 27 9 H 1S 0.25072 -0.24812 -0.08330 0.01144 0.12694 28 10 H 1S -0.23659 0.18432 -0.12205 -0.00774 0.18982 29 11 S 1S 0.00442 -0.00864 0.02554 -0.00015 -0.04347 30 1PX -0.07975 -0.04681 -0.11799 -0.04888 -0.18237 31 1PY -0.34916 -0.06750 0.07745 0.14540 0.00534 32 1PZ 0.07450 -0.04432 0.20387 -0.05780 -0.00824 33 1D 0 0.00801 -0.01444 -0.05094 0.01511 -0.04444 34 1D+1 0.01624 -0.00350 -0.00118 0.00851 0.03052 35 1D-1 0.01603 0.01989 -0.03285 -0.02480 -0.03616 36 1D+2 0.01299 -0.00480 0.04972 0.03651 0.03932 37 1D-2 0.00645 0.02989 0.00148 -0.00919 0.02427 38 12 O 1S -0.06697 -0.02834 -0.20838 -0.06269 -0.17306 39 1PX 0.06728 0.02346 0.41250 0.11930 0.29980 40 1PY -0.32713 -0.11670 0.03391 0.15327 -0.08359 41 1PZ 0.01041 -0.04991 0.11474 -0.10467 -0.15452 42 13 O 1S -0.11909 -0.05223 0.25868 0.06088 0.11623 43 1PX -0.17740 -0.10742 0.15280 0.02844 -0.07035 44 1PY -0.16385 -0.01271 -0.29734 0.12386 -0.18719 45 1PZ 0.24340 0.06069 -0.29644 -0.22928 -0.25871 46 14 C 1S -0.02413 -0.00547 0.01404 -0.02321 -0.01906 47 1PX 0.09845 0.12850 0.01363 -0.23125 0.17840 48 1PY 0.13992 0.28581 0.09074 0.27103 -0.08756 49 1PZ -0.03776 -0.14472 -0.03041 -0.21209 0.01292 50 15 H 1S 0.08828 0.21532 0.07351 0.24190 -0.06874 51 16 H 1S 0.02076 0.00724 -0.01505 -0.24049 0.14242 52 17 C 1S 0.02235 0.00758 0.00556 0.02424 -0.02551 53 1PX 0.15073 -0.02305 -0.01967 0.21209 0.12782 54 1PY 0.06702 0.24068 -0.16774 0.20247 -0.01268 55 1PZ -0.07082 -0.12579 0.12593 -0.21406 -0.09110 56 18 H 1S 0.13154 0.05125 -0.07221 0.22779 0.10647 57 19 H 1S -0.05502 -0.18394 0.15315 -0.19355 -0.03806 21 22 23 24 25 O O O O O Eigenvalues -- -0.47843 -0.46178 -0.44954 -0.43386 -0.43154 1 1 C 1S 0.03261 -0.07408 0.02138 0.02494 0.00034 2 1PX -0.22480 -0.01979 0.09590 -0.03694 -0.04727 3 1PY -0.04890 -0.30228 0.24397 0.02683 -0.03520 4 1PZ 0.03060 0.23638 0.19325 0.14092 -0.18601 5 2 C 1S 0.01139 0.03219 -0.04839 0.02504 -0.03513 6 1PX 0.28573 0.17652 0.02565 0.05002 0.02768 7 1PY -0.12117 0.13321 -0.14255 -0.02444 -0.02136 8 1PZ -0.19039 -0.03341 0.11431 -0.14597 0.10987 9 3 C 1S -0.00853 0.02682 -0.04466 0.02567 -0.03458 10 1PX -0.27349 0.23671 0.04834 -0.04882 -0.07186 11 1PY 0.11143 -0.11990 0.13792 -0.07526 0.16366 12 1PZ 0.22196 0.03398 -0.07369 -0.01389 0.11723 13 4 C 1S -0.07349 -0.08297 0.01455 -0.01870 -0.01482 14 1PX 0.26085 -0.07764 0.03709 0.03950 0.06786 15 1PY 0.10483 0.33494 0.08071 0.10110 -0.16269 16 1PZ 0.00553 -0.18818 0.30890 0.06775 -0.10229 17 5 C 1S 0.01206 0.00066 -0.02527 -0.03406 0.03449 18 1PX -0.03982 0.18601 0.07014 -0.11133 0.11645 19 1PY 0.13509 -0.03053 0.12619 0.05212 -0.00375 20 1PZ 0.22798 0.08348 -0.00323 0.06101 0.00537 21 6 H 1S 0.19109 0.01822 -0.03739 0.05951 -0.00541 22 7 C 1S -0.00334 -0.01094 -0.01894 -0.01785 0.04685 23 1PX 0.06575 0.15488 0.07822 -0.08503 0.15302 24 1PY -0.17154 0.15252 -0.04027 -0.01288 -0.05241 25 1PZ -0.22869 0.07099 0.11693 -0.01157 -0.10355 26 8 H 1S -0.19320 0.08304 -0.03502 -0.00220 -0.07746 27 9 H 1S -0.02477 -0.09860 0.08810 -0.01731 0.02303 28 10 H 1S -0.01561 -0.11445 0.10445 -0.02306 0.02649 29 11 S 1S 0.00856 0.04114 0.00960 0.03206 -0.04439 30 1PX 0.01501 0.04425 0.04139 -0.00024 0.00514 31 1PY 0.01870 0.02909 0.03264 0.01966 -0.03182 32 1PZ -0.00062 0.05648 0.04427 0.03083 -0.04746 33 1D 0 -0.02056 -0.02618 0.00553 0.11733 -0.01410 34 1D+1 0.02235 -0.03313 -0.14124 -0.02004 -0.08459 35 1D-1 0.01853 -0.01475 0.03132 -0.02015 -0.04243 36 1D+2 -0.02352 0.04510 0.02832 -0.02854 0.12205 37 1D-2 -0.04405 -0.00822 -0.09250 0.11466 0.02508 38 12 O 1S 0.01283 -0.01328 -0.01007 0.02155 -0.02706 39 1PX -0.03168 0.12672 0.19636 -0.11947 0.17807 40 1PY 0.16599 -0.00187 0.29062 -0.38238 -0.45854 41 1PZ -0.06423 0.07913 0.43910 0.45612 -0.03313 42 13 O 1S -0.00573 0.02585 -0.02237 0.01139 -0.01458 43 1PX 0.00129 0.23890 0.28132 -0.36478 0.52366 44 1PY -0.07482 0.02231 0.20420 0.37022 0.42671 45 1PZ 0.09119 0.00987 0.22673 -0.44035 -0.07477 46 14 C 1S 0.02530 0.00608 -0.01799 0.00750 0.00639 47 1PX -0.28256 0.09045 0.04964 -0.01598 -0.07083 48 1PY 0.09803 -0.24848 0.19439 0.03921 -0.04228 49 1PZ 0.06244 0.16334 0.16381 0.09847 -0.13833 50 15 H 1S 0.05486 -0.24202 0.05152 -0.01422 0.04185 51 16 H 1S -0.20115 0.16919 -0.01941 -0.00869 -0.05265 52 17 C 1S -0.01416 0.01688 -0.01019 -0.00182 -0.01005 53 1PX 0.23363 0.02980 0.11175 0.08086 -0.04924 54 1PY 0.05980 0.25426 0.08732 0.07936 -0.12942 55 1PZ -0.20857 -0.15328 0.21115 0.04629 -0.09989 56 18 H 1S 0.22347 0.13562 -0.00330 0.04871 -0.02116 57 19 H 1S -0.13482 -0.23216 0.03385 -0.03625 0.03955 26 27 28 29 30 O O O O V Eigenvalues -- -0.41758 -0.41466 -0.38144 -0.36346 -0.01001 1 1 C 1S 0.01252 -0.01432 -0.05616 -0.00641 -0.02709 2 1PX -0.13420 0.01911 0.12194 -0.10736 -0.10023 3 1PY -0.15921 -0.09544 0.03430 -0.18390 -0.20833 4 1PZ -0.24894 -0.16412 -0.09869 -0.29940 -0.33897 5 2 C 1S -0.03097 0.08603 0.02333 -0.04777 0.03698 6 1PX 0.09384 -0.25641 -0.16964 0.07592 -0.02699 7 1PY 0.02248 0.04420 -0.01963 0.02628 -0.00326 8 1PZ 0.12814 -0.33851 -0.08262 0.21000 -0.09538 9 3 C 1S -0.04261 -0.08462 0.01901 0.04045 0.01963 10 1PX 0.13578 0.23297 -0.18462 -0.10460 -0.06999 11 1PY 0.16499 0.28572 -0.06879 -0.17448 -0.07029 12 1PZ 0.10816 0.09262 -0.05160 -0.11962 -0.03950 13 4 C 1S 0.02988 -0.00170 -0.05162 0.00091 0.01153 14 1PX -0.10121 -0.02147 0.13527 0.07038 -0.07489 15 1PY -0.14928 0.15702 -0.10460 0.18227 -0.20893 16 1PZ -0.22642 0.19979 -0.00661 0.30256 -0.32948 17 5 C 1S 0.02936 0.01334 0.00776 0.02265 0.04907 18 1PX 0.04420 -0.08689 0.55858 0.06118 0.10831 19 1PY -0.04839 0.00354 0.12669 -0.06565 -0.04297 20 1PZ -0.02721 0.02334 0.18305 -0.05990 -0.00355 21 6 H 1S -0.01428 0.05607 0.00598 -0.06211 0.00307 22 7 C 1S 0.02855 -0.02878 -0.01016 -0.02278 0.04352 23 1PX 0.06278 0.09427 0.55725 -0.05874 -0.00271 24 1PY -0.02227 0.01630 0.15990 0.03208 -0.01394 25 1PZ -0.07445 -0.00782 0.16578 0.09084 -0.07644 26 8 H 1S -0.03247 -0.03496 0.01167 0.05715 0.00334 27 9 H 1S 0.00054 0.04847 0.02248 -0.00663 -0.02266 28 10 H 1S -0.00898 -0.05208 0.03586 0.00926 -0.01649 29 11 S 1S -0.09296 0.01044 0.12595 -0.00017 -0.22008 30 1PX -0.10086 0.01012 0.06084 -0.00345 0.00657 31 1PY -0.02405 -0.01872 0.05823 0.07522 -0.03787 32 1PZ -0.02840 0.02066 0.07723 -0.05590 -0.04355 33 1D 0 0.05608 0.09889 0.01373 -0.04321 -0.01786 34 1D+1 -0.08436 0.06942 0.04686 -0.03076 -0.02216 35 1D-1 0.08149 -0.04437 -0.03855 0.01456 0.02604 36 1D+2 -0.00506 0.06171 -0.05223 -0.02810 0.04822 37 1D-2 -0.06615 -0.07397 0.03036 0.04060 -0.01539 38 12 O 1S -0.03329 0.00354 0.01867 -0.00026 0.03266 39 1PX 0.18642 -0.03319 -0.11521 0.00565 0.14667 40 1PY 0.34930 0.33377 0.05341 -0.14181 -0.00252 41 1PZ 0.44745 -0.29482 0.08050 0.10962 -0.00984 42 13 O 1S -0.02975 0.00304 0.02265 -0.00056 0.00886 43 1PX -0.33546 0.01317 -0.12563 -0.00250 -0.07395 44 1PY 0.12803 0.35577 -0.11451 -0.11718 0.04707 45 1PZ 0.06796 -0.27345 -0.15210 0.07954 0.06167 46 14 C 1S -0.00805 -0.01709 0.01040 0.00933 0.00550 47 1PX 0.01152 0.09869 -0.06437 0.05452 0.06357 48 1PY -0.16105 0.11271 0.00316 0.27695 0.27734 49 1PZ -0.22262 0.20236 -0.05319 0.42261 0.42487 50 15 H 1S -0.01550 -0.02560 0.03932 0.00388 -0.00235 51 16 H 1S 0.03687 0.04522 -0.06079 -0.01018 0.00165 52 17 C 1S -0.00843 0.02294 0.00760 0.00188 0.00453 53 1PX -0.09177 -0.12706 -0.05774 -0.17555 0.17535 54 1PY -0.17173 -0.07133 -0.03167 -0.26711 0.27388 55 1PZ -0.23790 -0.10543 0.01236 -0.40658 0.40943 56 18 H 1S 0.00602 -0.04509 -0.05744 0.00024 -0.01396 57 19 H 1S 0.00442 0.01290 0.03660 -0.00078 0.00404 31 32 33 34 35 V V V V V Eigenvalues -- 0.00393 0.01703 0.04544 0.08761 0.10117 1 1 C 1S 0.06869 -0.00527 0.02250 -0.07697 0.09676 2 1PX -0.11979 -0.02839 0.13963 0.24699 -0.01637 3 1PY -0.06527 -0.07944 0.24878 0.09596 0.15655 4 1PZ -0.01414 -0.13189 0.44573 -0.12211 -0.02869 5 2 C 1S -0.00717 -0.14194 0.02144 0.02040 0.12101 6 1PX -0.02617 0.22134 -0.02400 0.27317 -0.17881 7 1PY 0.00037 -0.03065 0.03066 -0.11014 0.09094 8 1PZ 0.00266 0.31886 0.00322 -0.16845 -0.19165 9 3 C 1S 0.04953 -0.14823 -0.00952 0.04548 -0.05900 10 1PX -0.03899 0.21131 0.02017 0.46070 0.20295 11 1PY -0.07937 0.29060 -0.02032 -0.19792 0.22984 12 1PZ -0.01771 0.10831 -0.04372 -0.24795 0.12060 13 4 C 1S -0.06346 -0.00798 -0.00422 -0.23875 -0.11878 14 1PX 0.09711 0.00901 -0.05541 0.40509 0.05329 15 1PY -0.02573 -0.11643 -0.31108 -0.07326 0.05827 16 1PZ 0.04265 -0.13307 -0.43927 0.05820 -0.14713 17 5 C 1S -0.00988 0.00556 -0.05134 0.07718 -0.02155 18 1PX -0.62129 -0.10270 -0.10571 0.04184 0.05551 19 1PY -0.13656 -0.02341 0.06773 -0.16855 0.09355 20 1PZ -0.19655 -0.03604 0.00295 -0.09138 0.02730 21 6 H 1S 0.01381 -0.02939 0.03232 0.08394 0.01604 22 7 C 1S -0.00009 0.00982 0.05655 0.15725 -0.04972 23 1PX 0.62988 0.03575 0.11912 0.04181 -0.09385 24 1PY 0.16358 -0.00256 0.01954 -0.07342 0.02397 25 1PZ 0.17502 0.01937 -0.08109 -0.29396 0.02318 26 8 H 1S -0.00271 -0.02660 -0.02376 0.07691 -0.03500 27 9 H 1S -0.00104 0.03455 -0.00927 0.00743 -0.07634 28 10 H 1S -0.02255 0.01045 0.00435 0.02038 0.11274 29 11 S 1S -0.07628 0.55097 -0.01732 -0.01342 -0.00781 30 1PX -0.00804 0.05394 0.00415 0.13522 -0.01217 31 1PY 0.11193 0.02555 -0.08670 -0.02405 0.63042 32 1PZ -0.10138 0.01299 0.06727 -0.05137 -0.38747 33 1D 0 -0.01290 -0.00209 0.01068 -0.03676 0.04548 34 1D+1 -0.01934 0.06352 -0.00391 0.00375 0.01686 35 1D-1 0.00946 -0.07637 -0.00040 -0.02181 0.00511 36 1D+2 0.00503 -0.05349 0.00760 0.05628 0.02213 37 1D-2 0.00948 0.04003 0.00180 0.01360 -0.02992 38 12 O 1S 0.00980 -0.05765 0.00253 0.04094 0.00083 39 1PX 0.04979 -0.29892 0.00887 0.07691 0.00741 40 1PY -0.03700 0.03174 0.03263 0.00930 -0.20310 41 1PZ 0.02581 0.06548 -0.02824 0.00742 0.12115 42 13 O 1S 0.00581 -0.07113 0.00314 -0.02438 0.01467 43 1PX -0.01455 0.10860 -0.00639 -0.03241 -0.00841 44 1PY -0.02849 -0.18481 0.02653 -0.03301 -0.18064 45 1PZ 0.06585 -0.25385 -0.00670 -0.03664 0.16039 46 14 C 1S 0.01711 -0.01295 -0.00159 -0.02626 -0.00464 47 1PX -0.02629 0.03629 0.06241 0.06213 0.02020 48 1PY -0.02850 0.09967 0.23687 -0.01502 0.04105 49 1PZ -0.02047 0.13914 0.35639 -0.04972 0.02698 50 15 H 1S 0.00814 0.00281 0.00424 0.03285 -0.03656 51 16 H 1S -0.02203 -0.00292 -0.00632 -0.10091 0.00106 52 17 C 1S -0.01425 -0.01759 -0.01278 -0.03809 0.00610 53 1PX 0.04751 0.07415 -0.12902 0.06074 -0.02267 54 1PY 0.03295 0.07009 -0.22801 -0.03727 0.00357 55 1PZ 0.06881 0.12595 -0.32548 -0.02501 -0.03407 56 18 H 1S 0.02107 -0.00241 0.01444 -0.07601 -0.01220 57 19 H 1S -0.00718 0.00240 -0.00504 0.04777 0.04157 36 37 38 39 40 V V V V V Eigenvalues -- 0.10290 0.11077 0.11433 0.13065 0.13802 1 1 C 1S -0.11273 -0.28997 0.22093 0.25489 0.16226 2 1PX 0.15915 0.36981 0.08494 -0.10843 -0.15712 3 1PY 0.01822 0.05675 0.46473 0.09489 0.05213 4 1PZ -0.10534 -0.02756 -0.34930 0.04213 0.08459 5 2 C 1S 0.11332 0.06593 0.01912 -0.18439 -0.32373 6 1PX 0.18938 0.41470 0.12241 -0.14386 -0.10891 7 1PY 0.18287 -0.17951 0.07906 -0.26503 -0.29731 8 1PZ 0.18524 -0.32280 0.06215 -0.09874 0.03780 9 3 C 1S 0.17042 -0.05717 0.01281 0.31365 -0.24877 10 1PX 0.10150 -0.26868 -0.14936 0.10653 -0.03555 11 1PY 0.03380 0.15144 -0.01990 -0.09091 0.14106 12 1PZ 0.30955 0.15629 -0.07557 0.34992 -0.13149 13 4 C 1S -0.11044 0.21653 -0.23083 -0.23766 -0.01804 14 1PX 0.16029 -0.21912 -0.11835 0.16515 -0.13502 15 1PY -0.08222 0.01700 0.48841 -0.02445 0.12184 16 1PZ -0.01287 -0.02240 -0.28985 -0.11984 -0.03455 17 5 C 1S -0.12997 0.17029 -0.03062 0.13768 0.08921 18 1PX -0.10113 0.00329 -0.07312 0.10410 0.09227 19 1PY 0.17826 -0.30665 0.06050 -0.32184 -0.26970 20 1PZ 0.10453 -0.14603 -0.00848 0.01581 -0.04777 21 6 H 1S -0.05149 -0.00995 0.01713 -0.15152 -0.00222 22 7 C 1S -0.17273 -0.09720 0.01447 -0.12792 0.09421 23 1PX -0.09539 0.01607 0.06034 -0.12447 0.06083 24 1PY 0.05049 0.00586 0.03335 -0.08954 -0.09917 25 1PZ 0.29700 0.20339 -0.02410 0.36783 -0.07736 26 8 H 1S -0.03333 0.04576 -0.02682 0.08418 0.07292 27 9 H 1S 0.10109 0.00193 -0.11238 0.07616 0.01298 28 10 H 1S 0.06571 0.00343 0.10084 -0.11727 -0.05201 29 11 S 1S -0.08144 -0.00196 0.00925 -0.00110 -0.00201 30 1PX 0.32852 0.03706 -0.04208 -0.11807 0.43648 31 1PY 0.14180 0.06017 -0.16620 -0.15098 0.24106 32 1PZ 0.38823 -0.11393 0.07126 -0.06867 0.28605 33 1D 0 -0.01357 -0.02637 -0.00929 -0.02948 -0.03512 34 1D+1 -0.03412 0.02614 0.00292 0.00543 -0.06485 35 1D-1 0.13477 -0.01706 -0.00633 -0.02664 0.08457 36 1D+2 0.08786 0.01427 -0.02104 -0.05036 0.11318 37 1D-2 -0.00832 -0.02418 0.00402 0.03086 -0.03906 38 12 O 1S 0.08059 0.01327 -0.01155 -0.02421 0.09370 39 1PX 0.13551 0.02693 -0.01970 -0.02959 0.12001 40 1PY -0.06588 -0.03020 0.05200 0.06013 -0.09549 41 1PZ -0.16289 0.04328 -0.01458 0.02838 -0.13155 42 13 O 1S 0.08358 -0.01713 -0.00704 -0.02437 0.05235 43 1PX -0.19263 0.00100 0.02163 0.06137 -0.19434 44 1PY 0.09393 -0.03803 0.04118 0.01999 0.00346 45 1PZ 0.06757 -0.00731 -0.03807 -0.03695 0.01751 46 14 C 1S 0.00704 -0.03939 0.01331 0.04839 0.02595 47 1PX 0.01796 0.02597 -0.01826 -0.01453 -0.06813 48 1PY -0.00397 0.03446 0.05544 0.00143 0.00598 49 1PZ 0.01877 -0.00123 -0.04094 0.05348 -0.00479 50 15 H 1S 0.02321 0.00292 -0.16460 -0.01526 -0.05949 51 16 H 1S -0.05597 0.05115 0.08849 -0.05262 0.07107 52 17 C 1S 0.00468 0.03002 0.00347 -0.07274 -0.02064 53 1PX 0.02279 -0.01522 -0.00078 0.04723 -0.03245 54 1PY 0.01276 -0.01543 0.06757 -0.05855 -0.02377 55 1PZ -0.00198 -0.06738 -0.03880 -0.01217 0.00088 56 18 H 1S -0.05929 -0.09099 -0.08961 0.03785 0.07497 57 19 H 1S 0.02456 0.00982 0.16180 0.02748 -0.01317 41 42 43 44 45 V V V V V Eigenvalues -- 0.14095 0.16705 0.18742 0.19008 0.19449 1 1 C 1S -0.02532 0.07059 -0.27928 -0.26974 0.14266 2 1PX -0.04096 -0.00744 -0.26733 -0.31690 0.06077 3 1PY 0.02846 -0.04131 0.21885 0.19463 -0.10125 4 1PZ 0.04879 0.03368 -0.02500 0.01002 0.02314 5 2 C 1S 0.03092 -0.17280 -0.13726 0.04195 -0.11474 6 1PX -0.11366 0.01244 0.05397 -0.00364 -0.04008 7 1PY 0.09380 -0.09300 0.06624 -0.13108 0.12766 8 1PZ 0.05815 -0.04575 -0.06792 0.04028 -0.03072 9 3 C 1S 0.03337 0.13765 -0.14328 0.07327 -0.20639 10 1PX -0.08488 -0.00088 0.06310 -0.01467 -0.04300 11 1PY 0.02832 0.05839 -0.16269 0.03798 -0.19468 12 1PZ 0.07867 0.01865 0.14022 -0.02381 0.20454 13 4 C 1S -0.04336 -0.02041 -0.21291 0.27753 0.24369 14 1PX -0.02864 0.02671 -0.14858 0.32500 0.20581 15 1PY 0.01259 -0.02340 -0.11816 0.10100 0.16375 16 1PZ 0.04247 0.00720 0.07565 -0.13297 -0.14622 17 5 C 1S 0.01984 0.44845 -0.03239 0.09748 -0.11067 18 1PX -0.04350 0.04262 0.03500 -0.02609 0.05229 19 1PY 0.09166 0.31985 0.01005 -0.00017 0.03724 20 1PZ 0.02129 -0.37622 -0.15110 0.05505 -0.17315 21 6 H 1S -0.05986 -0.00591 0.17039 -0.13209 0.24755 22 7 C 1S -0.00351 -0.42209 -0.14097 -0.00313 -0.12876 23 1PX -0.06022 -0.05115 0.02577 -0.00232 0.02971 24 1PY 0.04936 0.42565 -0.05910 0.03801 -0.07651 25 1PZ 0.01113 -0.24230 -0.06158 0.00244 -0.03341 26 8 H 1S -0.07994 0.02172 0.18760 -0.02944 0.17592 27 9 H 1S -0.01023 -0.17486 0.33024 -0.10068 0.41719 28 10 H 1S 0.02122 0.10207 0.21253 -0.16612 0.20333 29 11 S 1S -0.00426 0.00612 -0.00520 0.00442 -0.00951 30 1PX 0.53303 0.01489 -0.06902 0.01827 0.03521 31 1PY -0.29873 -0.01040 -0.01424 0.00034 -0.03866 32 1PZ -0.45036 0.08253 -0.01001 0.03149 -0.06194 33 1D 0 -0.18407 -0.01062 0.00022 -0.01083 -0.01475 34 1D+1 0.05058 -0.02191 0.02040 -0.01231 0.01784 35 1D-1 -0.16964 0.01683 0.03401 -0.00533 0.01087 36 1D+2 0.21005 -0.01148 -0.00111 -0.00925 0.01394 37 1D-2 0.04680 0.00461 0.02360 -0.01014 0.02067 38 12 O 1S 0.15498 0.00003 -0.01795 0.00368 0.01081 39 1PX 0.26399 -0.00477 -0.02825 0.00426 0.01913 40 1PY 0.07551 0.00431 0.00851 -0.00159 0.00787 41 1PZ 0.09512 -0.02657 0.00951 -0.00958 0.01107 42 13 O 1S -0.17239 0.01238 -0.00007 0.00484 -0.01975 43 1PX -0.02800 -0.01557 0.01859 -0.00961 0.01080 44 1PY -0.17325 0.02480 0.00460 0.00938 -0.01605 45 1PZ -0.23269 -0.00205 0.00068 -0.00079 -0.02267 46 14 C 1S 0.03866 0.01185 0.11668 -0.17971 -0.15612 47 1PX -0.05033 0.00036 -0.20778 0.37956 0.21768 48 1PY -0.03337 -0.00777 -0.14085 0.15172 0.24205 49 1PZ 0.00583 0.00457 0.13855 -0.15744 -0.19376 50 15 H 1S -0.00136 0.00700 0.08650 -0.04322 -0.18625 51 16 H 1S 0.00245 -0.01827 0.02031 -0.14200 0.04290 52 17 C 1S 0.03237 -0.04524 0.17890 0.18803 -0.08354 53 1PX -0.05259 0.03523 -0.32279 -0.33795 0.06843 54 1PY 0.01742 -0.04858 0.27602 0.25795 -0.16060 55 1PZ -0.01537 0.01725 -0.04413 -0.02522 0.08438 56 18 H 1S 0.01318 0.03071 0.05898 0.09323 0.08427 57 19 H 1S -0.00551 -0.02262 0.10789 0.07494 -0.12108 46 47 48 49 50 V V V V V Eigenvalues -- 0.19996 0.20113 0.20399 0.20517 0.21213 1 1 C 1S 0.00998 0.01486 -0.08227 -0.06375 -0.04265 2 1PX -0.01104 0.03303 0.00959 0.06382 -0.09014 3 1PY 0.02374 0.01507 0.07129 0.02825 -0.15767 4 1PZ -0.01206 -0.00797 -0.05362 -0.04136 0.13367 5 2 C 1S 0.20558 0.11737 -0.06861 0.26704 -0.17511 6 1PX -0.07264 -0.00709 0.07429 -0.00319 -0.01942 7 1PY -0.25449 -0.15266 0.04842 -0.14469 0.11027 8 1PZ 0.16210 0.01590 -0.06544 0.11330 -0.06425 9 3 C 1S 0.03523 -0.27391 0.11933 0.02519 0.11226 10 1PX -0.00489 0.05602 0.05177 0.03953 0.02202 11 1PY 0.01867 -0.26401 0.01681 0.01256 0.05518 12 1PZ 0.04893 0.13145 -0.03443 0.01094 -0.04177 13 4 C 1S -0.02446 -0.01975 -0.06236 -0.05853 0.07453 14 1PX -0.01743 -0.03428 0.07032 0.02427 0.10311 15 1PY 0.00464 0.02353 -0.06826 -0.09089 -0.14269 16 1PZ -0.00459 0.00108 0.03311 0.04989 0.07752 17 5 C 1S -0.26410 0.23272 -0.07324 0.04677 -0.04509 18 1PX 0.13934 -0.04581 0.05277 -0.06286 0.03475 19 1PY 0.04189 0.05696 -0.11231 0.15364 -0.08197 20 1PZ -0.39753 0.10524 -0.09440 0.08144 -0.03781 21 6 H 1S 0.57330 -0.26538 0.14522 -0.11500 0.06716 22 7 C 1S 0.00549 0.16532 0.20768 -0.23045 0.06190 23 1PX -0.06694 -0.06635 -0.09888 0.08452 -0.03204 24 1PY 0.10192 0.34198 0.20420 -0.20817 0.02511 25 1PZ 0.09276 -0.08393 0.14594 -0.12591 0.07797 26 8 H 1S -0.13452 -0.40435 -0.37825 0.38851 -0.08729 27 9 H 1S -0.00922 0.46576 -0.10850 -0.01981 -0.12587 28 10 H 1S -0.44262 -0.21753 0.12472 -0.35162 0.21711 29 11 S 1S 0.00434 -0.00563 -0.00119 -0.00216 0.00067 30 1PX 0.02900 -0.03415 -0.02784 -0.00071 0.00372 31 1PY 0.00838 0.06329 -0.01817 0.02127 -0.02884 32 1PZ -0.01952 -0.00238 0.03380 -0.04003 0.02190 33 1D 0 -0.00663 0.00780 -0.00092 0.00573 -0.00456 34 1D+1 -0.01384 -0.00244 -0.00194 0.00507 -0.00479 35 1D-1 -0.01365 0.00328 0.00379 -0.01417 0.00486 36 1D+2 -0.00104 -0.00644 -0.01068 -0.00168 -0.00099 37 1D-2 0.00096 0.00141 0.00616 -0.00510 0.00843 38 12 O 1S 0.00764 -0.00826 -0.00674 0.00235 0.00025 39 1PX 0.01152 -0.01199 -0.00909 0.00741 -0.00046 40 1PY -0.00369 -0.01463 0.00958 -0.00833 0.01060 41 1PZ -0.00049 0.00685 -0.00582 0.01136 -0.00811 42 13 O 1S -0.00442 0.01128 0.00648 -0.00326 -0.00041 43 1PX -0.00410 -0.00180 0.00123 0.00353 -0.00060 44 1PY -0.00944 -0.00294 0.01606 -0.01148 0.00887 45 1PZ -0.00334 0.02477 0.00336 0.00661 -0.00794 46 14 C 1S 0.03059 -0.01205 -0.06242 -0.03293 0.00358 47 1PX 0.01556 -0.08883 -0.21680 -0.31429 -0.16119 48 1PY -0.02974 0.05494 0.15385 0.24936 0.28067 49 1PZ 0.01744 -0.02521 -0.06421 -0.11027 -0.15946 50 15 H 1S 0.01166 -0.06858 -0.12073 -0.25138 -0.29953 51 16 H 1S -0.04471 0.11770 0.27306 0.39270 0.25423 52 17 C 1S 0.01885 -0.01651 -0.04548 -0.03002 -0.11277 53 1PX 0.05806 0.06513 -0.31500 -0.09497 0.15400 54 1PY 0.06861 0.05544 -0.16423 -0.03583 0.30783 55 1PZ -0.07140 -0.07185 0.25026 0.06303 -0.27135 56 18 H 1S -0.10862 -0.09442 0.42103 0.11051 -0.22479 57 19 H 1S 0.09172 0.10394 -0.24354 -0.03474 0.44701 51 52 53 54 55 V V V V V Eigenvalues -- 0.21378 0.22320 0.31966 0.32556 0.32849 1 1 C 1S 0.07422 0.01194 0.00579 -0.00387 0.00836 2 1PX 0.09432 0.14951 -0.01089 -0.00115 0.00009 3 1PY -0.06871 -0.07373 0.00088 0.00261 -0.00304 4 1PZ -0.00176 -0.01249 0.00227 -0.00827 0.00625 5 2 C 1S 0.02619 0.06752 -0.07447 -0.00493 -0.00992 6 1PX -0.00918 0.02735 0.04230 0.02789 -0.00979 7 1PY 0.00921 -0.00084 -0.03024 -0.01632 -0.04568 8 1PZ 0.01012 0.00324 0.08574 -0.01244 0.02297 9 3 C 1S -0.01611 -0.04231 0.07304 0.00083 -0.01324 10 1PX -0.02510 -0.01564 -0.04395 -0.02721 -0.00378 11 1PY -0.00819 0.00305 -0.09489 0.01321 0.04242 12 1PZ 0.01571 -0.00671 0.00006 0.01549 -0.03800 13 4 C 1S 0.06556 -0.02983 -0.00599 0.00478 0.00809 14 1PX 0.07204 -0.14684 0.01084 0.00031 0.00189 15 1PY 0.09851 -0.04366 -0.00147 0.00860 0.00835 16 1PZ -0.07146 0.06344 -0.00052 -0.00012 -0.00183 17 5 C 1S -0.01001 0.00294 0.00675 0.00534 0.00891 18 1PX -0.00287 -0.01295 0.00299 0.00493 0.00169 19 1PY 0.01887 0.02323 -0.00648 -0.00619 -0.00445 20 1PZ 0.00080 0.02137 -0.01072 0.00403 0.00364 21 6 H 1S 0.00589 -0.01972 0.00140 -0.00371 -0.00614 22 7 C 1S -0.02197 -0.00388 -0.00721 -0.00314 0.00850 23 1PX 0.01036 0.00941 -0.00331 -0.00484 0.00178 24 1PY -0.02396 -0.00957 0.00618 -0.00503 0.01002 25 1PZ -0.00783 -0.02269 0.00912 0.00301 -0.00283 26 8 H 1S 0.03762 0.01576 -0.00018 0.00236 -0.00871 27 9 H 1S 0.00729 0.03238 0.00174 -0.00194 -0.02276 28 10 H 1S -0.02547 -0.05103 0.00511 0.00002 -0.02065 29 11 S 1S -0.00214 -0.00086 -0.00133 -0.00091 -0.01787 30 1PX 0.02297 -0.00647 -0.00121 0.00065 0.00265 31 1PY -0.00188 0.01283 -0.02524 -0.00054 0.00368 32 1PZ -0.01096 -0.00997 0.01700 0.00188 0.00178 33 1D 0 -0.00106 0.01016 0.59547 0.54669 0.02563 34 1D+1 0.00003 0.00592 0.39621 -0.37213 0.72490 35 1D-1 -0.00514 -0.00334 -0.21353 -0.19419 0.43563 36 1D+2 0.00092 0.00471 0.37556 0.28150 0.10102 37 1D-2 -0.00274 -0.00536 -0.50773 0.64195 0.48517 38 12 O 1S 0.00658 -0.00119 0.00001 0.00126 0.01786 39 1PX 0.01129 -0.00113 0.00261 0.00140 0.06767 40 1PY -0.00182 -0.00462 -0.06027 0.10273 0.05391 41 1PZ 0.00021 0.00451 0.04430 -0.06627 0.08497 42 13 O 1S -0.00379 0.00045 0.00021 0.00152 0.01813 43 1PX -0.00304 0.00083 0.00240 0.00884 0.08724 44 1PY -0.00440 -0.00402 -0.05583 -0.09784 0.05799 45 1PZ -0.00376 0.00464 0.04145 0.07868 0.06227 46 14 C 1S -0.43233 0.41109 -0.00142 -0.00260 -0.00453 47 1PX -0.03972 0.15514 -0.00191 0.00214 0.00486 48 1PY -0.17422 0.02745 0.00162 -0.00010 0.00051 49 1PZ 0.12245 -0.04627 -0.00018 -0.00235 -0.00245 50 15 H 1S 0.48867 -0.30417 0.00073 0.00065 0.00090 51 16 H 1S 0.23084 -0.40548 0.00186 0.00035 -0.00011 52 17 C 1S -0.40838 -0.41278 0.00190 0.00196 -0.00302 53 1PX -0.09071 -0.16786 0.00127 -0.00125 0.00367 54 1PY 0.11360 0.06864 0.00078 0.00213 -0.00233 55 1PZ -0.03342 0.03158 -0.00136 0.00191 -0.00164 56 18 H 1S 0.29645 0.42547 -0.00181 -0.00012 -0.00052 57 19 H 1S 0.38317 0.30194 -0.00082 -0.00055 0.00057 56 57 V V Eigenvalues -- 0.34343 0.36208 1 1 C 1S -0.00053 0.00433 2 1PX 0.00994 0.00590 3 1PY 0.00109 -0.00384 4 1PZ 0.00470 0.00312 5 2 C 1S 0.04518 0.00002 6 1PX -0.03321 -0.00799 7 1PY -0.00677 0.00440 8 1PZ -0.04620 0.00523 9 3 C 1S 0.04336 -0.00066 10 1PX -0.03377 -0.00823 11 1PY -0.04001 0.00469 12 1PZ -0.02038 0.00593 13 4 C 1S 0.00012 0.00397 14 1PX 0.01026 0.00767 15 1PY 0.00513 0.00544 16 1PZ 0.00327 -0.00223 17 5 C 1S 0.00042 -0.00410 18 1PX 0.00371 0.00005 19 1PY 0.00379 0.00027 20 1PZ 0.00913 -0.00708 21 6 H 1S -0.00355 0.00430 22 7 C 1S -0.00048 -0.00287 23 1PX 0.00382 -0.00038 24 1PY 0.00827 -0.00999 25 1PZ 0.00782 -0.00392 26 8 H 1S -0.00364 0.00527 27 9 H 1S -0.00973 -0.00018 28 10 H 1S -0.01210 -0.00024 29 11 S 1S 0.09168 -0.00139 30 1PX -0.08960 -0.17864 31 1PY -0.06221 0.08506 32 1PZ -0.08328 0.12534 33 1D 0 -0.04507 -0.51213 34 1D+1 -0.31653 0.11885 35 1D-1 0.67160 -0.43258 36 1D+2 0.54719 0.59383 37 1D-2 -0.17800 0.11341 38 12 O 1S -0.07702 -0.10064 39 1PX -0.18301 -0.19947 40 1PY -0.00290 0.04340 41 1PZ 0.00429 0.06926 42 13 O 1S -0.07537 0.10281 43 1PX 0.03087 -0.11647 44 1PY -0.10339 0.10689 45 1PZ -0.14297 0.15248 46 14 C 1S -0.00304 -0.00407 47 1PX 0.00092 0.00245 48 1PY 0.00116 0.00117 49 1PZ -0.00267 -0.00230 50 15 H 1S 0.00052 0.00064 51 16 H 1S 0.00083 0.00069 52 17 C 1S -0.00233 -0.00328 53 1PX 0.00045 0.00180 54 1PY -0.00247 -0.00233 55 1PZ -0.00055 -0.00082 56 18 H 1S 0.00050 0.00053 57 19 H 1S 0.00040 0.00068 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09267 2 1PX 0.00984 0.93193 3 1PY 0.01292 -0.00785 0.95781 4 1PZ -0.00475 0.03436 0.02411 0.96511 5 2 C 1S 0.23507 -0.37237 -0.07698 0.16774 1.13260 6 1PX 0.46455 -0.57448 -0.12627 0.32333 -0.06818 7 1PY 0.05317 -0.06034 0.08139 0.04999 -0.06011 8 1PZ -0.13269 0.20994 0.06621 0.04904 -0.05756 9 3 C 1S -0.02467 0.01109 -0.02298 0.01726 -0.04899 10 1PX -0.02138 -0.00823 -0.04910 0.02982 0.02601 11 1PY 0.03739 -0.01127 0.02666 -0.02665 0.05641 12 1PZ -0.00574 -0.00881 -0.00930 0.00195 -0.01358 13 4 C 1S 0.26794 0.00673 0.39877 -0.26174 -0.02617 14 1PX 0.00405 0.09628 0.02310 0.00860 0.00799 15 1PY -0.37288 -0.00443 -0.40028 0.40380 0.02172 16 1PZ 0.25759 0.03758 0.40318 -0.05361 -0.01065 17 5 C 1S -0.00027 -0.00468 0.00386 0.00656 0.23455 18 1PX 0.00426 -0.01187 0.02762 0.03452 0.11649 19 1PY -0.00099 -0.00281 -0.00059 -0.00630 -0.36584 20 1PZ 0.00187 -0.00674 -0.00952 -0.00407 -0.19836 21 6 H 1S 0.02145 -0.02910 -0.00718 0.00424 -0.01156 22 7 C 1S -0.00924 0.00313 -0.00841 -0.00267 -0.01268 23 1PX -0.06006 0.08207 0.01380 -0.04110 0.01660 24 1PY -0.00986 0.01766 0.00447 -0.00925 0.02405 25 1PZ -0.01273 0.02418 0.01342 -0.00255 0.00690 26 8 H 1S 0.00456 -0.00359 0.00402 0.00453 0.04242 27 9 H 1S 0.03512 -0.00159 0.04197 -0.02555 0.02469 28 10 H 1S 0.00487 -0.00453 -0.01134 0.00836 0.55601 29 11 S 1S -0.01626 0.00567 -0.00637 -0.00572 0.18197 30 1PX 0.03810 -0.05924 -0.00713 -0.03545 0.13468 31 1PY -0.01571 0.01633 0.00616 0.02093 -0.10943 32 1PZ 0.00578 -0.01458 -0.00033 -0.00730 0.27370 33 1D 0 -0.01002 0.01379 0.00237 -0.00026 0.06265 34 1D+1 0.00856 -0.01996 -0.00229 -0.00317 0.07867 35 1D-1 0.00484 -0.00372 0.00272 0.00703 -0.04873 36 1D+2 0.02387 -0.03278 0.00146 -0.01176 0.00535 37 1D-2 -0.00799 0.01175 0.00266 0.00539 -0.01590 38 12 O 1S 0.01432 -0.01805 -0.00172 -0.00516 0.00307 39 1PX 0.03234 -0.03302 0.00239 0.00592 -0.07817 40 1PY -0.00308 0.00229 -0.00231 -0.01043 0.04293 41 1PZ 0.00059 0.00356 0.00092 0.01554 -0.06526 42 13 O 1S -0.00296 0.00094 0.00087 0.00171 0.00402 43 1PX -0.02088 0.01512 -0.01100 -0.01797 -0.01641 44 1PY 0.00359 -0.00760 0.00019 -0.00329 0.01342 45 1PZ -0.01074 0.00772 -0.00086 -0.00155 -0.10879 46 14 C 1S -0.01239 -0.00197 -0.01227 0.00676 0.01676 47 1PX 0.00594 -0.00400 0.01017 -0.00885 -0.01985 48 1PY 0.02970 -0.00964 0.02887 -0.01552 -0.01882 49 1PZ -0.01319 0.00387 -0.01545 0.01158 0.00305 50 15 H 1S 0.05359 0.00489 0.06715 -0.04396 -0.00829 51 16 H 1S -0.01600 -0.00259 -0.02093 0.01417 0.00329 52 17 C 1S 0.33921 0.38597 -0.30067 0.03542 -0.00972 53 1PX -0.41989 -0.22847 0.49626 0.17853 0.03136 54 1PY 0.33663 0.47518 0.08563 0.37697 0.01782 55 1PZ -0.01666 0.14996 0.35230 0.66167 0.00204 56 18 H 1S -0.01327 0.00823 0.01962 -0.02185 0.04849 57 19 H 1S -0.00646 -0.02099 -0.00990 0.01617 -0.01630 6 7 8 9 10 6 1PX 1.10710 7 1PY 0.01203 1.12984 8 1PZ 0.08183 -0.05219 1.19964 9 3 C 1S 0.02870 -0.03465 0.05489 1.15013 10 1PX -0.06660 0.02810 -0.06184 -0.06705 1.10354 11 1PY -0.06508 0.01775 -0.13289 -0.02003 0.07319 12 1PZ -0.00202 -0.01651 -0.04529 -0.09526 0.04599 13 4 C 1S -0.01852 -0.01666 0.03523 0.21960 0.44815 14 1PX -0.01208 -0.00825 -0.01243 -0.36498 -0.59786 15 1PY 0.04134 0.01632 -0.02700 0.16673 0.31636 16 1PZ -0.02794 -0.00615 0.00681 -0.04263 -0.06692 17 5 C 1S -0.11616 0.37090 0.27703 -0.01084 0.00851 18 1PX 0.11661 0.17806 0.18873 0.01745 -0.06515 19 1PY 0.18665 -0.43345 -0.38080 -0.00083 -0.00951 20 1PZ 0.11701 -0.26115 -0.10230 0.02930 -0.03800 21 6 H 1S 0.00264 -0.01977 -0.03448 0.03933 -0.01732 22 7 C 1S 0.01171 -0.01834 0.01919 0.21859 -0.12518 23 1PX -0.05723 -0.00139 -0.04440 0.11118 0.10645 24 1PY -0.03041 0.02956 0.00357 -0.05834 0.05115 25 1PZ -0.01890 -0.02163 -0.01886 -0.39586 0.22587 26 8 H 1S -0.01820 0.06044 0.04349 -0.00760 0.00200 27 9 H 1S -0.02332 0.00818 -0.03570 0.57304 -0.10584 28 10 H 1S -0.15942 -0.71095 0.32221 0.02611 -0.02174 29 11 S 1S -0.22127 0.06336 -0.36449 0.18751 -0.22911 30 1PX -0.05443 0.04570 -0.22846 0.13291 -0.04390 31 1PY 0.10642 0.04699 0.18019 0.30720 -0.29689 32 1PZ -0.26820 0.08924 -0.38046 -0.01880 0.01514 33 1D 0 -0.08653 0.03855 -0.07923 -0.05354 0.03906 34 1D+1 -0.05731 0.03108 -0.14326 0.01070 -0.01741 35 1D-1 0.05584 0.01985 0.09053 -0.00401 0.00753 36 1D+2 0.02487 0.01606 -0.01093 -0.06404 0.10565 37 1D-2 0.00248 0.00674 0.02676 0.07896 -0.04903 38 12 O 1S 0.01441 0.00093 -0.00535 0.00516 0.01543 39 1PX 0.10628 -0.02311 0.14276 -0.07492 0.11010 40 1PY -0.04240 -0.00563 -0.06861 -0.08096 0.06315 41 1PZ 0.04412 -0.01467 0.08230 0.02001 -0.02798 42 13 O 1S -0.00607 0.01061 0.00787 0.00452 -0.00705 43 1PX -0.00316 -0.01174 0.00514 -0.01619 -0.00995 44 1PY -0.00899 -0.00192 0.00989 -0.10952 0.10660 45 1PZ 0.10947 -0.01701 0.18991 -0.02324 0.02639 46 14 C 1S 0.03089 0.00457 -0.00971 -0.01094 -0.01906 47 1PX -0.03346 -0.00499 0.01245 0.02544 0.04163 48 1PY -0.02565 -0.00614 0.01272 -0.00388 -0.00664 49 1PZ 0.01152 -0.00414 0.00025 0.02268 -0.01694 50 15 H 1S -0.01409 -0.00414 0.00759 -0.01787 -0.02966 51 16 H 1S 0.00740 0.00179 -0.00149 0.04905 0.08647 52 17 C 1S -0.02019 0.01224 -0.00633 0.01565 0.03223 53 1PX 0.03651 -0.00352 -0.02924 -0.01672 -0.02528 54 1PY -0.02527 -0.00772 -0.03557 0.01743 0.04381 55 1PZ -0.03508 -0.01242 -0.04797 -0.00382 0.01184 56 18 H 1S 0.08431 0.00228 -0.01749 0.00395 0.00872 57 19 H 1S -0.02742 -0.00097 0.00545 -0.00891 -0.01651 11 12 13 14 15 11 1PY 1.20607 12 1PZ -0.00228 1.09803 13 4 C 1S -0.15485 0.02724 1.10449 14 1PX 0.23071 -0.02463 -0.00039 0.93076 15 1PY 0.00008 0.04418 -0.02991 0.03667 0.95643 16 1PZ 0.05783 0.11246 0.00754 -0.00253 0.01749 17 5 C 1S 0.02107 -0.01407 -0.01212 0.00691 -0.00052 18 1PX -0.04272 -0.01197 -0.05493 0.08200 -0.03409 19 1PY -0.00779 -0.03614 -0.01033 0.02158 -0.00583 20 1PZ -0.01027 0.03212 -0.00927 0.02079 -0.00874 21 6 H 1S 0.02291 0.07581 0.00428 -0.00423 0.00359 22 7 C 1S 0.11009 0.44030 0.00201 -0.00714 0.00608 23 1PX 0.10904 0.23919 0.00821 -0.01760 0.02590 24 1PY 0.06287 -0.07782 0.00085 -0.00468 0.00201 25 1PZ -0.17960 -0.62070 -0.00014 -0.00464 -0.00614 26 8 H 1S -0.01818 -0.02553 0.01974 -0.02754 0.00523 27 9 H 1S 0.57682 -0.51897 -0.00004 0.00057 0.00920 28 10 H 1S -0.03184 -0.00405 0.03830 -0.00081 -0.04203 29 11 S 1S -0.35957 -0.08350 -0.01784 0.00608 -0.00037 30 1PX -0.21832 -0.04122 0.04220 -0.06430 -0.02763 31 1PY -0.41130 -0.09616 0.01219 -0.01709 -0.01012 32 1PZ 0.02676 0.09374 -0.01400 0.00745 0.01554 33 1D 0 0.08380 0.01914 -0.01463 0.01972 0.01176 34 1D+1 -0.02479 0.00673 -0.00576 0.00426 0.00404 35 1D-1 0.01631 0.05373 0.00646 -0.00693 0.00044 36 1D+2 0.08471 0.01856 0.02394 -0.03349 -0.00498 37 1D-2 -0.13682 -0.02784 0.01332 -0.02540 -0.00131 38 12 O 1S -0.00704 -0.00199 0.01546 -0.01946 -0.00409 39 1PX 0.13140 0.03199 0.03405 -0.03709 0.00042 40 1PY 0.10017 0.02745 0.00232 -0.00199 0.01364 41 1PZ -0.03674 -0.02820 -0.00340 0.00577 -0.00375 42 13 O 1S 0.00497 0.01444 -0.00319 0.00119 0.00156 43 1PX 0.00438 -0.01150 -0.02157 0.01831 -0.01303 44 1PY 0.16679 0.05705 -0.01208 0.00971 -0.00167 45 1PZ 0.06885 0.02373 0.00006 -0.00350 -0.00526 46 14 C 1S -0.01117 0.00645 0.33642 0.40438 0.20405 47 1PX -0.01748 -0.00297 -0.43214 -0.32017 -0.18822 48 1PY -0.02332 -0.02047 -0.22679 -0.18744 0.25874 49 1PZ -0.04181 -0.03666 0.21202 0.34518 0.49383 50 15 H 1S 0.00920 -0.00065 -0.00580 -0.02348 0.01318 51 16 H 1S -0.02059 -0.00083 -0.01081 0.00941 -0.02353 52 17 C 1S -0.01008 0.00300 -0.01434 0.00140 0.01063 53 1PX 0.01297 -0.00252 0.00579 -0.00590 -0.00473 54 1PY -0.00701 0.00078 -0.03149 0.01144 0.02661 55 1PZ 0.00735 -0.00120 0.01602 -0.00912 -0.00938 56 18 H 1S -0.00271 0.00133 -0.01938 -0.00085 0.02464 57 19 H 1S 0.00883 -0.00208 0.05736 0.00198 -0.06669 16 17 18 19 20 16 1PZ 0.97656 17 5 C 1S -0.00730 1.11318 18 1PX 0.00824 -0.01971 1.00550 19 1PY 0.01562 0.00629 0.02387 0.94056 20 1PZ 0.00572 0.08680 -0.01000 -0.01291 1.06288 21 6 H 1S 0.00535 0.58861 -0.23576 -0.01032 0.74415 22 7 C 1S 0.00940 0.30726 -0.00905 0.41988 -0.30021 23 1PX 0.04668 0.03831 0.85711 0.17805 0.20539 24 1PY -0.01084 -0.39179 0.20049 -0.32467 0.38756 25 1PZ -0.00848 0.30088 0.19439 0.41065 -0.07388 26 8 H 1S -0.00935 -0.01909 -0.00501 -0.00892 0.01424 27 9 H 1S -0.00727 0.03581 0.00835 0.03508 -0.02506 28 10 H 1S 0.02933 0.00393 0.00438 -0.01081 -0.00032 29 11 S 1S -0.00623 -0.00876 0.04802 0.00796 0.02540 30 1PX -0.02304 -0.00567 0.03388 0.00613 0.01551 31 1PY -0.00626 0.01265 0.04809 -0.00559 -0.00714 32 1PZ 0.01183 0.03769 -0.04327 -0.02989 -0.05464 33 1D 0 0.00550 0.01841 -0.02247 -0.02215 -0.03310 34 1D+1 0.00379 -0.00182 0.00348 0.00148 0.00150 35 1D-1 0.00397 0.01859 -0.01375 -0.01649 -0.02826 36 1D+2 -0.00522 0.00162 -0.00783 -0.00346 -0.00475 37 1D-2 -0.00549 -0.00068 0.01928 -0.00261 0.00614 38 12 O 1S -0.00514 -0.00265 0.00497 0.00171 0.00130 39 1PX -0.00063 -0.00667 -0.00597 0.00341 -0.00412 40 1PY 0.00604 -0.00801 -0.01002 0.00606 0.00310 41 1PZ -0.00215 -0.02236 0.02238 0.01852 0.02259 42 13 O 1S 0.00170 0.01379 -0.00890 -0.01182 -0.01710 43 1PX -0.01492 -0.00529 0.00651 0.00199 0.01031 44 1PY -0.00087 0.01250 -0.04967 -0.01399 -0.02859 45 1PZ -0.00137 0.02561 -0.00087 -0.02485 -0.02518 46 14 C 1S -0.20281 0.00266 0.01049 0.00084 0.00160 47 1PX 0.33619 -0.00531 -0.02382 -0.00398 -0.00421 48 1PY 0.49601 -0.00858 -0.02372 -0.00268 -0.00237 49 1PZ 0.57826 -0.00659 -0.02596 -0.00347 -0.00472 50 15 H 1S -0.00563 -0.00105 0.00596 0.00246 0.00252 51 16 H 1S 0.01200 -0.00078 -0.01683 -0.00388 -0.00446 52 17 C 1S -0.00675 0.01280 -0.00052 -0.01705 -0.01231 53 1PX 0.01081 -0.03013 -0.00706 0.04027 0.02410 54 1PY -0.02163 -0.01716 -0.02391 0.02024 0.00784 55 1PZ 0.01158 -0.04094 -0.03907 0.05131 0.02457 56 18 H 1S -0.01452 -0.00187 0.00314 0.00326 0.00357 57 19 H 1S 0.04306 0.00101 0.00103 -0.00065 -0.00115 21 22 23 24 25 21 6 H 1S 0.82953 22 7 C 1S -0.02112 1.12034 23 1PX -0.01365 -0.03281 1.02032 24 1PY 0.01552 0.06215 -0.01077 1.07348 25 1PZ 0.00037 0.02942 0.01876 0.03348 0.94959 26 8 H 1S -0.00507 0.58111 -0.24091 0.71670 0.22231 27 9 H 1S -0.00507 -0.00120 0.00853 0.00613 -0.00598 28 10 H 1S -0.00788 0.03828 0.02414 -0.03134 0.02871 29 11 S 1S 0.02982 -0.01223 0.04304 0.02179 0.00961 30 1PX 0.01430 -0.00880 0.03747 0.01574 0.01007 31 1PY -0.00943 0.03940 -0.05716 -0.04451 -0.04757 32 1PZ 0.02294 0.02602 0.03106 -0.01964 -0.03335 33 1D 0 -0.00300 0.00165 0.00688 -0.00113 0.00061 34 1D+1 0.00747 -0.00326 0.02181 0.00892 -0.00050 35 1D-1 -0.00851 0.02927 -0.02255 -0.03394 -0.04231 36 1D+2 -0.00103 -0.00956 0.00937 0.01131 0.01745 37 1D-2 -0.00157 -0.00085 -0.00164 -0.00140 0.00139 38 12 O 1S 0.00114 -0.00319 0.00453 0.00095 0.00205 39 1PX -0.00811 -0.00495 -0.01297 -0.00920 0.00260 40 1PY 0.00764 -0.02066 0.01713 0.01287 0.02104 41 1PZ 0.00194 -0.01358 -0.01196 0.00210 0.01310 42 13 O 1S -0.00168 0.01545 -0.00814 -0.01311 -0.01883 43 1PX -0.00052 -0.00598 0.00406 0.00859 0.00594 44 1PY 0.00039 0.02011 0.01660 -0.00744 -0.02315 45 1PZ -0.01806 0.02424 -0.04635 -0.03001 -0.03080 46 14 C 1S 0.00233 0.00964 -0.00353 -0.00593 -0.01595 47 1PX -0.00307 -0.01641 0.00568 0.00823 0.02761 48 1PY -0.00480 -0.03333 -0.02469 0.00818 0.04949 49 1PZ -0.00402 -0.03885 -0.03723 0.00745 0.05652 50 15 H 1S -0.00026 0.00145 0.00099 -0.00127 -0.00186 51 16 H 1S 0.00062 -0.00116 0.00394 0.00262 0.00401 52 17 C 1S -0.00182 0.00194 0.01188 0.00226 0.00185 53 1PX 0.00947 -0.00598 -0.02883 -0.00471 -0.00415 54 1PY 0.00860 -0.00112 -0.00394 -0.00065 0.00035 55 1PZ 0.01402 -0.00714 -0.01737 -0.00133 -0.00020 56 18 H 1S 0.00433 -0.00014 -0.01704 -0.00397 -0.00423 57 19 H 1S -0.00110 -0.00133 0.00498 0.00184 0.00211 26 27 28 29 30 26 8 H 1S 0.83270 27 9 H 1S -0.00628 0.78567 28 10 H 1S -0.00624 0.00145 0.79323 29 11 S 1S 0.02947 -0.01023 -0.00372 1.25186 30 1PX 0.01302 -0.01499 -0.01185 0.02128 0.65804 31 1PY 0.01946 0.00334 -0.02919 0.01464 0.00641 32 1PZ -0.00125 -0.02258 0.00576 0.01771 0.00726 33 1D 0 -0.00263 0.00666 -0.00606 -0.00088 0.05365 34 1D+1 0.00111 -0.00789 -0.01457 -0.00209 0.00391 35 1D-1 -0.01082 -0.01815 -0.01609 0.00815 -0.00479 36 1D+2 0.00020 -0.00343 -0.01412 0.00677 -0.09588 37 1D-2 0.00573 -0.01623 -0.00290 0.00005 -0.00289 38 12 O 1S 0.00137 -0.00009 -0.00013 0.10996 -0.36769 39 1PX -0.00615 0.01324 0.00676 0.46458 -0.58763 40 1PY 0.00119 -0.00262 0.01358 -0.05231 0.06990 41 1PZ 0.00855 0.01075 -0.00204 -0.09390 0.14462 42 13 O 1S -0.00225 0.00024 0.00054 0.10955 0.11819 43 1PX 0.00004 0.00485 0.00414 -0.19047 0.30635 44 1PY -0.01510 0.00152 0.01492 0.25056 0.17547 45 1PZ -0.00629 0.01708 0.00078 0.35697 0.25117 46 14 C 1S -0.00090 -0.00629 -0.00344 0.01798 0.00595 47 1PX 0.00463 0.00466 0.00337 -0.01331 0.00110 48 1PY 0.01010 0.01048 0.00663 0.01749 0.00315 49 1PZ 0.01524 0.00661 0.00081 0.04503 0.01074 50 15 H 1S -0.00128 0.01304 0.00847 0.00144 0.00066 51 16 H 1S 0.00433 0.00607 -0.00271 -0.00632 0.00522 52 17 C 1S 0.00277 -0.00298 -0.00673 0.01528 0.00643 53 1PX -0.00433 0.00380 0.01028 0.00146 0.00307 54 1PY -0.00066 -0.00249 0.00280 0.03837 0.01240 55 1PZ -0.00447 0.00475 0.01120 0.04157 0.01177 56 18 H 1S 0.00044 -0.00268 0.00583 -0.00530 0.00370 57 19 H 1S -0.00007 0.00796 0.00977 0.00038 0.00114 31 32 33 34 35 31 1PY 0.67789 32 1PZ -0.01314 0.66742 33 1D 0 -0.04469 -0.01821 0.07980 34 1D+1 0.00428 0.03208 0.00316 0.09846 35 1D-1 -0.04621 -0.08050 0.00569 -0.03045 0.04889 36 1D+2 -0.00979 0.01702 -0.01408 -0.02326 -0.02193 37 1D-2 0.02936 0.00326 -0.00284 0.02163 -0.02242 38 12 O 1S 0.02477 0.04969 -0.04274 -0.03877 0.00789 39 1PX 0.06594 0.13524 -0.10938 -0.12427 -0.00067 40 1PY 0.41077 -0.01309 0.04143 0.01109 0.07780 41 1PZ -0.01346 0.39448 0.10157 -0.27620 0.08395 42 13 O 1S -0.20499 -0.28820 0.03224 -0.05561 0.07028 43 1PX 0.18155 0.25872 -0.16299 -0.13032 -0.11664 44 1PY 0.10985 -0.43806 0.22370 -0.14485 0.00333 45 1PZ -0.43943 -0.19237 -0.09687 -0.12704 0.16914 46 14 C 1S 0.01400 0.00270 0.00002 0.00207 -0.00071 47 1PX -0.00544 -0.00348 -0.00240 -0.00199 0.00081 48 1PY 0.02172 -0.00423 -0.00175 -0.00040 -0.00262 49 1PZ 0.04515 -0.00368 -0.00111 0.00103 -0.00642 50 15 H 1S 0.00326 -0.00129 -0.00094 -0.00024 0.00031 51 16 H 1S -0.00294 -0.00090 -0.00167 -0.00091 0.00099 52 17 C 1S -0.00186 0.01249 0.00460 0.00179 -0.00205 53 1PX -0.00535 0.00688 0.00005 0.00413 -0.00165 54 1PY -0.01294 0.03562 0.01057 0.00602 -0.00836 55 1PZ -0.01725 0.04211 0.01228 0.00770 -0.00980 56 18 H 1S -0.00004 -0.00262 -0.00297 0.00116 0.00153 57 19 H 1S -0.00172 0.00178 0.00077 -0.00001 -0.00033 36 37 38 39 40 36 1D+2 0.08022 37 1D-2 -0.01832 0.08107 38 12 O 1S 0.08112 -0.02217 1.87317 39 1PX 0.19762 -0.06775 -0.25304 1.39309 40 1PY -0.04988 -0.29314 0.02023 0.04183 1.81831 41 1PZ -0.07984 0.01262 0.04024 0.07880 -0.00724 42 13 O 1S -0.00596 -0.03909 0.03156 0.02521 0.04961 43 1PX 0.19903 -0.08748 0.07868 0.16501 -0.07964 44 1PY 0.12062 -0.02706 0.02450 -0.04488 -0.03808 45 1PZ -0.07156 -0.14570 0.03096 -0.07473 0.11227 46 14 C 1S -0.00713 0.00056 -0.00123 -0.00881 -0.00506 47 1PX 0.00694 0.00356 0.00209 0.00647 0.00227 48 1PY -0.00762 0.00415 -0.00233 -0.01617 -0.00827 49 1PZ -0.01949 0.00595 -0.00448 -0.03237 -0.01792 50 15 H 1S -0.00088 0.00004 -0.00026 -0.00148 -0.00171 51 16 H 1S 0.00581 0.00220 0.00281 0.00825 0.00225 52 17 C 1S -0.00290 0.00161 -0.00068 -0.00715 0.00289 53 1PX 0.00154 -0.00283 0.00009 -0.00513 0.00054 54 1PY -0.00865 0.00009 -0.00307 -0.02619 0.00834 55 1PZ -0.00871 -0.00139 -0.00438 -0.03324 0.00912 56 18 H 1S 0.00380 -0.00112 0.00228 0.00729 -0.00154 57 19 H 1S 0.00068 -0.00042 -0.00002 -0.00089 0.00058 41 42 43 44 45 41 1PZ 1.80789 42 13 O 1S 0.06731 1.87253 43 1PX -0.12393 0.08817 1.75683 44 1PY 0.11082 -0.13982 0.08935 1.69250 45 1PZ 0.04089 -0.19724 0.12466 -0.17909 1.56330 46 14 C 1S 0.00148 0.00069 0.00417 -0.00380 -0.00118 47 1PX -0.00135 -0.00024 -0.00211 0.00209 0.00271 48 1PY 0.00183 0.00193 0.01740 -0.00153 0.00549 49 1PZ 0.00439 0.00403 0.03258 -0.00430 0.00807 50 15 H 1S 0.00049 0.00003 0.00076 -0.00072 -0.00004 51 16 H 1S -0.00137 -0.00010 -0.00351 0.00057 0.00104 52 17 C 1S -0.00375 0.00026 0.00158 -0.00031 -0.00512 53 1PX -0.00333 0.00127 0.00757 0.00449 0.00277 54 1PY -0.01330 0.00307 0.02091 0.00514 -0.00482 55 1PZ -0.01595 0.00412 0.02836 0.00846 -0.00290 56 18 H 1S 0.00142 0.00006 -0.00272 0.00070 0.00103 57 19 H 1S -0.00137 0.00019 0.00095 0.00017 -0.00004 46 47 48 49 50 46 14 C 1S 1.12010 47 1PX 0.05725 1.07374 48 1PY 0.03102 -0.05230 1.09548 49 1PZ -0.02774 0.02679 -0.03809 1.04638 50 15 H 1S 0.55692 -0.05475 0.67569 -0.43746 0.83667 51 16 H 1S 0.55377 0.73433 -0.32376 0.09131 0.00644 52 17 C 1S -0.01554 -0.01200 0.01344 0.00238 0.00608 53 1PX -0.01403 -0.02356 -0.03570 -0.06926 0.00547 54 1PY -0.00949 -0.01579 -0.05622 -0.09038 0.00106 55 1PZ 0.00407 -0.01036 -0.09532 -0.14428 -0.00069 56 18 H 1S 0.00045 0.00215 -0.00969 0.00533 -0.00246 57 19 H 1S 0.00627 0.00461 -0.00321 -0.00219 0.00725 51 52 53 54 55 51 16 H 1S 0.83632 52 17 C 1S 0.00011 1.12043 53 1PX 0.00318 0.05853 1.06704 54 1PY 0.01039 -0.04410 0.04250 1.07406 55 1PZ -0.00308 0.00183 -0.03660 -0.05320 1.06999 56 18 H 1S 0.03386 0.55905 0.68254 0.15957 -0.39252 57 19 H 1S -0.00177 0.55446 -0.02346 -0.67011 0.45148 56 57 56 18 H 1S 0.83266 57 19 H 1S 0.00682 0.83617 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09267 2 1PX 0.00000 0.93193 3 1PY 0.00000 0.00000 0.95781 4 1PZ 0.00000 0.00000 0.00000 0.96511 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13260 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.10710 7 1PY 0.00000 1.12984 8 1PZ 0.00000 0.00000 1.19964 9 3 C 1S 0.00000 0.00000 0.00000 1.15013 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10354 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.20607 12 1PZ 0.00000 1.09803 13 4 C 1S 0.00000 0.00000 1.10449 14 1PX 0.00000 0.00000 0.00000 0.93076 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95643 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.97656 17 5 C 1S 0.00000 1.11318 18 1PX 0.00000 0.00000 1.00550 19 1PY 0.00000 0.00000 0.00000 0.94056 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06288 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 H 1S 0.82953 22 7 C 1S 0.00000 1.12034 23 1PX 0.00000 0.00000 1.02032 24 1PY 0.00000 0.00000 0.00000 1.07348 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.94959 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.83270 27 9 H 1S 0.00000 0.78567 28 10 H 1S 0.00000 0.00000 0.79323 29 11 S 1S 0.00000 0.00000 0.00000 1.25186 30 1PX 0.00000 0.00000 0.00000 0.00000 0.65804 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PY 0.67789 32 1PZ 0.00000 0.66742 33 1D 0 0.00000 0.00000 0.07980 34 1D+1 0.00000 0.00000 0.00000 0.09846 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.04889 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1D+2 0.08022 37 1D-2 0.00000 0.08107 38 12 O 1S 0.00000 0.00000 1.87317 39 1PX 0.00000 0.00000 0.00000 1.39309 40 1PY 0.00000 0.00000 0.00000 0.00000 1.81831 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.80789 42 13 O 1S 0.00000 1.87253 43 1PX 0.00000 0.00000 1.75683 44 1PY 0.00000 0.00000 0.00000 1.69250 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.56330 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.12010 47 1PX 0.00000 1.07374 48 1PY 0.00000 0.00000 1.09548 49 1PZ 0.00000 0.00000 0.00000 1.04638 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83667 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.83632 52 17 C 1S 0.00000 1.12043 53 1PX 0.00000 0.00000 1.06704 54 1PY 0.00000 0.00000 0.00000 1.07406 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.06999 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 0.83266 57 19 H 1S 0.00000 0.83617 Gross orbital populations: 1 1 1 C 1S 1.09267 2 1PX 0.93193 3 1PY 0.95781 4 1PZ 0.96511 5 2 C 1S 1.13260 6 1PX 1.10710 7 1PY 1.12984 8 1PZ 1.19964 9 3 C 1S 1.15013 10 1PX 1.10354 11 1PY 1.20607 12 1PZ 1.09803 13 4 C 1S 1.10449 14 1PX 0.93076 15 1PY 0.95643 16 1PZ 0.97656 17 5 C 1S 1.11318 18 1PX 1.00550 19 1PY 0.94056 20 1PZ 1.06288 21 6 H 1S 0.82953 22 7 C 1S 1.12034 23 1PX 1.02032 24 1PY 1.07348 25 1PZ 0.94959 26 8 H 1S 0.83270 27 9 H 1S 0.78567 28 10 H 1S 0.79323 29 11 S 1S 1.25186 30 1PX 0.65804 31 1PY 0.67789 32 1PZ 0.66742 33 1D 0 0.07980 34 1D+1 0.09846 35 1D-1 0.04889 36 1D+2 0.08022 37 1D-2 0.08107 38 12 O 1S 1.87317 39 1PX 1.39309 40 1PY 1.81831 41 1PZ 1.80789 42 13 O 1S 1.87253 43 1PX 1.75683 44 1PY 1.69250 45 1PZ 1.56330 46 14 C 1S 1.12010 47 1PX 1.07374 48 1PY 1.09548 49 1PZ 1.04638 50 15 H 1S 0.83667 51 16 H 1S 0.83632 52 17 C 1S 1.12043 53 1PX 1.06704 54 1PY 1.07406 55 1PZ 1.06999 56 18 H 1S 0.83266 57 19 H 1S 0.83617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.569176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.557771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968244 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122111 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829534 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.163735 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832704 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.785667 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.793234 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.643640 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.892457 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.885164 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.335702 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836673 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836319 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.331519 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832659 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836172 Mulliken charges: 1 1 C 0.052485 2 C -0.569176 3 C -0.557771 4 C 0.031756 5 C -0.122111 6 H 0.170466 7 C -0.163735 8 H 0.167296 9 H 0.214333 10 H 0.206766 11 S 2.356360 12 O -0.892457 13 O -0.885164 14 C -0.335702 15 H 0.163327 16 H 0.163681 17 C -0.331519 18 H 0.167341 19 H 0.163828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052485 2 C -0.362410 3 C -0.343439 4 C 0.031756 5 C 0.048355 7 C 0.003560 11 S 2.356360 12 O -0.892457 13 O -0.885164 14 C -0.008695 17 C -0.000350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0163 Y= 2.3633 Z= 2.7898 Tot= 4.7399 N-N= 3.555490300873D+02 E-N=-6.383516594576D+02 KE=-3.474282004237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.230546 -1.104474 2 O -1.110865 -0.981269 3 O -1.075642 -0.913759 4 O -1.014491 -0.970839 5 O -0.997341 -0.999422 6 O -0.901567 -0.905662 7 O -0.892641 -0.868419 8 O -0.782037 -0.771565 9 O -0.731064 -0.683799 10 O -0.724471 -0.718828 11 O -0.653900 -0.633211 12 O -0.646050 -0.603165 13 O -0.612980 -0.576359 14 O -0.576995 -0.513090 15 O -0.561934 -0.489404 16 O -0.559477 -0.491024 17 O -0.542401 -0.506386 18 O -0.526886 -0.433117 19 O -0.519221 -0.500449 20 O -0.513104 -0.441620 21 O -0.478427 -0.453242 22 O -0.461784 -0.443310 23 O -0.449541 -0.362824 24 O -0.433858 -0.291629 25 O -0.431535 -0.309774 26 O -0.417576 -0.329805 27 O -0.414661 -0.339330 28 O -0.381441 -0.370293 29 O -0.363457 -0.365343 30 V -0.010009 -0.287263 31 V 0.003929 -0.282405 32 V 0.017034 -0.212429 33 V 0.045441 -0.261605 34 V 0.087605 -0.220977 35 V 0.101171 -0.135736 36 V 0.102896 -0.169235 37 V 0.110767 -0.214477 38 V 0.114334 -0.222687 39 V 0.130647 -0.221845 40 V 0.138015 -0.153669 41 V 0.140949 -0.073578 42 V 0.167053 -0.210661 43 V 0.187416 -0.210443 44 V 0.190080 -0.183787 45 V 0.194485 -0.228738 46 V 0.199957 -0.255452 47 V 0.201135 -0.254394 48 V 0.203995 -0.239975 49 V 0.205165 -0.246440 50 V 0.212134 -0.227761 51 V 0.213777 -0.264721 52 V 0.223198 -0.254808 53 V 0.319664 -0.127459 54 V 0.325565 -0.125008 55 V 0.328495 -0.123955 56 V 0.343433 -0.079790 57 V 0.362082 -0.045627 Total kinetic energy from orbitals=-3.474282004237D+01 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 -0.019849819 -0.015198745 0.004717594 2 6 -0.012000491 -0.001003105 0.006885539 3 6 -0.022665591 0.035335456 -0.018480864 4 6 -0.013521042 -0.005769746 0.012500774 5 6 0.010587926 0.003629264 0.029285810 6 1 -0.005027168 -0.002020734 -0.005236446 7 6 -0.001656802 0.013777292 0.015450593 8 1 -0.001338261 0.000584007 0.001745029 9 1 0.002096909 -0.000275764 -0.004450981 10 1 0.001228916 0.007508851 -0.012015651 11 16 0.039914079 -0.031719063 -0.021458929 12 8 0.014003200 -0.001656276 -0.002141780 13 8 0.001568549 -0.010117327 -0.008514493 14 6 -0.001115484 0.000450004 -0.000343942 15 1 0.000250662 -0.000134236 0.000089031 16 1 0.000050500 -0.000427174 -0.000054058 17 6 0.007740042 0.006662203 0.001403152 18 1 -0.000733302 0.000799204 0.001595054 19 1 0.000467178 -0.000424113 -0.000975431 ------------------------------------------------------------------- Cartesian Forces: Max 0.039914079 RMS 0.012263407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049587881 RMS 0.013295638 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00475 0.00603 0.01119 0.01200 0.01496 Eigenvalues --- 0.01602 0.01795 0.02147 0.02937 0.02937 Eigenvalues --- 0.02994 0.02994 0.03439 0.04154 0.04984 Eigenvalues --- 0.05172 0.10843 0.11299 0.11969 0.15728 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.19366 0.20463 0.24701 0.24993 Eigenvalues --- 0.25000 0.25000 0.26750 0.27642 0.28683 Eigenvalues --- 0.29510 0.31426 0.32934 0.34789 0.35330 Eigenvalues --- 0.35729 0.35902 0.35920 0.35994 0.36171 Eigenvalues --- 0.37155 0.49401 0.58134 0.59136 1.03799 Eigenvalues --- 1.04831 RFO step: Lambda=-8.13920911D-02 EMin= 4.74959999D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.15801105 RMS(Int)= 0.00773502 Iteration 2 RMS(Cart)= 0.01307435 RMS(Int)= 0.00261649 Iteration 3 RMS(Cart)= 0.00014469 RMS(Int)= 0.00261601 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00261601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83570 0.01025 0.00000 0.01408 0.01195 2.84765 R2 2.86533 -0.00700 0.00000 -0.01238 -0.01231 2.85302 R3 2.52449 -0.00722 0.00000 -0.00767 -0.00767 2.51681 R4 2.80212 0.01626 0.00000 0.02389 0.02197 2.82409 R5 2.02314 0.01417 0.00000 0.02202 0.02202 2.04515 R6 2.90578 0.00966 0.00000 0.02255 0.02456 2.93034 R7 2.86731 0.01244 0.00000 0.02577 0.02764 2.89495 R8 2.06019 -0.00261 0.00000 -0.00427 -0.00427 2.05591 R9 3.38656 0.04959 0.00000 0.10005 0.10005 3.48660 R10 2.51631 0.00054 0.00000 0.00057 0.00057 2.51688 R11 2.05143 -0.00334 0.00000 -0.00540 -0.00540 2.04603 R12 2.57967 -0.01179 0.00000 -0.01398 -0.01397 2.56570 R13 2.03815 0.00136 0.00000 0.00216 0.00216 2.04031 R14 2.70855 0.01289 0.00000 0.00810 0.00810 2.71665 R15 2.70464 0.01234 0.00000 0.00769 0.00769 2.71233 R16 2.04206 0.00018 0.00000 0.00028 0.00028 2.04234 R17 2.04508 -0.00003 0.00000 -0.00005 -0.00005 2.04503 R18 2.04091 0.00034 0.00000 0.00054 0.00054 2.04146 R19 2.04236 0.00050 0.00000 0.00080 0.00080 2.04316 A1 1.88343 -0.00342 0.00000 -0.00392 -0.00395 1.87948 A2 2.24630 -0.00490 0.00000 -0.01175 -0.01190 2.23441 A3 2.14498 0.00905 0.00000 0.01960 0.01934 2.16432 A4 1.88579 0.00060 0.00000 0.01527 0.01077 1.89656 A5 2.04227 -0.00139 0.00000 -0.00627 -0.00477 2.03749 A6 2.05868 -0.00069 0.00000 -0.00558 -0.00414 2.05454 A7 1.79769 -0.00551 0.00000 -0.01547 -0.02437 1.77332 A8 2.05480 -0.00809 0.00000 -0.04155 -0.04123 2.01358 A9 1.61722 0.03968 0.00000 0.15309 0.15255 1.76978 A10 2.06260 -0.00691 0.00000 -0.03567 -0.03517 2.02743 A11 1.60008 0.03932 0.00000 0.15377 0.15312 1.75320 A12 2.22810 -0.04317 0.00000 -0.15172 -0.14953 2.07857 A13 1.96522 -0.00004 0.00000 0.01117 0.01519 1.98041 A14 2.18236 -0.00071 0.00000 -0.00721 -0.00947 2.17289 A15 2.13541 0.00067 0.00000 -0.00459 -0.00684 2.12858 A16 2.18894 -0.00445 0.00000 -0.01456 -0.01527 2.17368 A17 1.94151 -0.00021 0.00000 0.00271 0.00289 1.94440 A18 2.14425 0.00585 0.00000 0.01843 0.01770 2.16195 A19 2.02611 -0.00281 0.00000 0.00426 0.00814 2.03425 A20 2.07405 0.00090 0.00000 -0.00259 -0.00498 2.06908 A21 2.18218 0.00210 0.00000 0.00007 -0.00232 2.17986 A22 1.93572 0.00394 0.00000 0.00515 0.00515 1.94087 A23 1.93649 0.00423 0.00000 0.00577 0.00577 1.94226 A24 2.08901 -0.00792 0.00000 -0.02171 -0.02171 2.06730 A25 2.15701 -0.00044 0.00000 -0.00128 -0.00128 2.15573 A26 2.15404 0.00044 0.00000 0.00128 0.00128 2.15531 A27 1.97213 0.00000 0.00000 0.00000 0.00000 1.97214 A28 2.16317 -0.00086 0.00000 -0.00250 -0.00250 2.16067 A29 2.14622 0.00035 0.00000 0.00103 0.00103 2.14725 A30 1.97379 0.00051 0.00000 0.00148 0.00148 1.97527 D1 -0.99130 0.00251 0.00000 0.02289 0.02190 -0.96939 D2 2.91800 0.00429 0.00000 0.02116 0.02135 2.93936 D3 2.28867 -0.00412 0.00000 -0.01075 -0.01159 2.27708 D4 -0.08522 -0.00233 0.00000 -0.01248 -0.01215 -0.09736 D5 -0.06429 -0.00639 0.00000 -0.02091 -0.02224 -0.08653 D6 3.05675 -0.01049 0.00000 -0.05518 -0.05583 3.00092 D7 2.94875 -0.00151 0.00000 0.00746 0.00667 2.95542 D8 -0.21340 -0.00561 0.00000 -0.02680 -0.02692 -0.24032 D9 2.97776 0.00472 0.00000 0.02757 0.02773 3.00549 D10 -0.15881 0.00411 0.00000 0.02372 0.02388 -0.13494 D11 -0.00687 -0.00171 0.00000 -0.00846 -0.00862 -0.01550 D12 3.13974 -0.00232 0.00000 -0.01231 -0.01247 3.12726 D13 -2.18526 0.00736 0.00000 0.02677 0.02750 -2.15776 D14 1.09321 -0.00271 0.00000 -0.02773 -0.02670 1.06651 D15 0.18031 0.00521 0.00000 0.02830 0.02784 0.20815 D16 -2.82440 -0.00486 0.00000 -0.02620 -0.02637 -2.85076 D17 0.99472 0.01197 0.00000 0.01327 0.01325 1.00797 D18 -2.12694 0.01597 0.00000 0.04652 0.04592 -2.08102 D19 -2.98493 -0.00890 0.00000 -0.08249 -0.08155 -3.06648 D20 0.17658 -0.00491 0.00000 -0.04924 -0.04887 0.12771 D21 -0.61689 -0.03738 0.00000 -0.17958 -0.17833 -0.79522 D22 2.54463 -0.03339 0.00000 -0.14633 -0.14566 2.39897 D23 -0.96622 -0.01241 0.00000 -0.01604 -0.01635 -0.98257 D24 2.21742 -0.01725 0.00000 -0.05904 -0.05840 2.15902 D25 3.01806 0.00928 0.00000 0.08368 0.08293 3.10099 D26 -0.08149 0.00444 0.00000 0.04069 0.04088 -0.04060 D27 0.65902 0.03727 0.00000 0.17635 0.17475 0.83376 D28 -2.44053 0.03243 0.00000 0.13336 0.13270 -2.30783 D29 2.87703 0.00189 0.00000 0.01698 0.02716 2.90419 D30 -1.04006 -0.00172 0.00000 -0.00367 0.00651 -1.03355 D31 1.07759 0.00365 0.00000 0.01784 0.00741 1.08500 D32 -2.83950 0.00004 0.00000 -0.00281 -0.01324 -2.85274 D33 -1.16114 0.00178 0.00000 0.01177 0.01202 -1.14912 D34 1.20496 -0.00182 0.00000 -0.00888 -0.00863 1.19632 D35 -3.13750 0.00215 0.00000 0.01806 0.01746 -3.12004 D36 0.00324 0.00257 0.00000 0.02067 0.02007 0.02331 D37 -0.01838 -0.00234 0.00000 -0.01922 -0.01862 -0.03700 D38 3.12237 -0.00192 0.00000 -0.01661 -0.01601 3.10636 D39 -0.04492 0.00995 0.00000 0.03272 0.03418 -0.01074 D40 3.05169 0.01508 0.00000 0.07865 0.07917 3.13085 D41 -3.05374 0.00111 0.00000 -0.01715 -0.01657 -3.07031 D42 0.04287 0.00625 0.00000 0.02878 0.02842 0.07128 Item Value Threshold Converged? Maximum Force 0.049588 0.000450 NO RMS Force 0.013296 0.000300 NO Maximum Displacement 0.597973 0.001800 NO RMS Displacement 0.162778 0.001200 NO Predicted change in Energy=-4.644534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353642 0.503562 -0.587208 2 6 0 -0.059783 1.245968 -0.800630 3 6 0 0.280465 -0.414982 1.154813 4 6 0 -1.167423 -0.410761 0.599674 5 6 0 0.304419 1.946729 0.468088 6 1 0 0.481136 3.011593 0.552337 7 6 0 0.488092 1.066411 1.485282 8 1 0 0.765692 1.336268 2.493167 9 1 0 0.467387 -1.117766 1.963993 10 1 0 0.037955 1.797875 -1.726431 11 16 0 1.266288 -0.552692 -0.398676 12 8 0 2.653894 -0.261210 -0.161498 13 8 0 0.932446 -1.745686 -1.123527 14 6 0 -2.145291 -1.107858 1.175622 15 1 0 -1.997577 -1.743291 2.037277 16 1 0 -3.170186 -1.098012 0.828323 17 6 0 -2.444021 0.518905 -1.351823 18 1 0 -3.292562 -0.132573 -1.201540 19 1 0 -2.566007 1.189786 -2.190878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506912 0.000000 3 C 2.559036 2.588104 0.000000 4 C 1.509752 2.435666 1.550670 0.000000 5 C 2.438349 1.494441 2.459644 2.782336 0.000000 6 H 3.309863 2.289224 3.484920 3.799012 1.082710 7 C 2.829133 2.357499 1.531941 2.388947 1.357711 8 H 3.830624 3.396861 2.256882 3.220926 2.164805 9 H 3.528948 3.675363 1.087942 2.243619 3.414004 10 H 2.215765 1.082248 3.641032 3.426627 2.215643 11 S 2.831122 2.270509 1.845031 2.634350 2.814885 12 O 4.102005 3.169246 2.718361 3.899258 3.285028 13 O 3.251608 3.168403 2.717845 3.026697 4.069593 14 C 2.516138 3.714218 2.522856 1.331873 3.978968 15 H 3.514388 4.554606 2.780759 2.128731 4.623612 16 H 2.805103 4.221651 3.532721 2.129708 4.633907 17 C 1.331840 2.552846 3.818140 2.510443 3.592308 18 H 2.131076 3.537226 4.289368 2.799639 4.477659 19 H 2.124263 2.866549 4.676679 3.507844 3.985274 6 7 8 9 10 6 H 0.000000 7 C 2.157352 0.000000 8 H 2.579633 1.079684 0.000000 9 H 4.364008 2.236117 2.528101 0.000000 10 H 2.619600 3.324570 4.306703 4.722775 0.000000 11 S 3.771606 2.603148 3.490204 2.557295 2.965957 12 O 3.992703 3.027401 3.628290 3.167367 3.678584 13 O 5.063981 3.861505 4.754653 3.184862 3.704110 14 C 4.925087 3.429000 4.022872 2.729050 4.650995 15 H 5.563990 3.791790 4.162592 2.544150 5.554165 16 H 5.504287 4.301084 4.918187 3.810785 5.020468 17 C 4.289040 4.116578 5.074868 4.706339 2.817143 18 H 5.215618 4.790608 5.681354 5.012826 3.885162 19 H 4.486568 4.780889 5.749952 5.638194 2.714056 11 12 13 14 15 11 S 0.000000 12 O 1.437590 0.000000 13 O 1.435303 2.468309 0.000000 14 C 3.798091 5.053403 3.894275 0.000000 15 H 4.243137 5.354191 4.309957 1.080761 0.000000 16 H 4.635214 5.966565 4.589204 1.082185 1.803599 17 C 3.977839 5.292843 4.071981 3.020526 4.099128 18 H 4.648033 6.038094 4.523153 2.813949 3.842049 19 H 4.575446 5.785425 4.689927 4.097498 5.177195 16 17 18 19 16 H 0.000000 17 C 2.809764 0.000000 18 H 2.251087 1.080293 0.000000 19 H 3.835965 1.081191 1.804247 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 1.432365 0.226215 0.654846 2 6 0 0.231223 1.055076 1.030391 3 6 0 -0.274429 -0.117898 -1.220549 4 6 0 1.156555 -0.396951 -0.692354 5 6 0 -0.031842 2.038913 -0.063326 6 1 0 -0.081995 3.111603 0.074810 7 6 0 -0.303413 1.413675 -1.237510 8 1 0 -0.534210 1.915153 -2.165394 9 1 0 -0.531282 -0.612923 -2.154677 10 1 0 0.186234 1.412837 2.050804 11 16 0 -1.290155 -0.455230 0.282330 12 8 0 -2.631007 0.038875 0.125351 13 8 0 -1.107430 -1.802236 0.743069 14 6 0 2.053998 -1.070462 -1.409895 15 1 0 1.844636 -1.493857 -2.381980 16 1 0 3.068335 -1.251958 -1.079284 17 6 0 2.506825 -0.043222 1.394263 18 1 0 3.275497 -0.744628 1.104083 19 1 0 2.695073 0.422264 2.351791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5395570 0.9540290 0.8905926 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 346.4364874012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.766515 0.633437 -0.076229 0.073501 Ang= 79.92 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) = 0.180242721202E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0005 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 0.028479861 -0.015326328 0.007293212 2 6 0.010723999 -0.020447039 0.019747397 3 6 -0.019962033 0.039345239 -0.020239865 4 6 0.007378389 -0.004497097 0.002094417 5 6 0.007420636 -0.026217033 -0.008232278 6 1 -0.002286542 -0.002147219 -0.004951854 7 6 0.002267573 -0.011960655 0.003390923 8 1 0.000561962 -0.001508292 0.000085431 9 1 0.002163898 -0.001773940 -0.000433600 10 1 0.004708266 -0.004793177 -0.000438766 11 16 -0.036103155 0.030663255 0.011687122 12 8 -0.005965189 0.006723239 -0.005459702 13 8 -0.001976787 0.008474766 -0.004010779 14 6 0.000647767 -0.001381865 0.001016336 15 1 -0.000263375 -0.000205423 -0.000201513 16 1 0.000333269 0.000106128 0.000151886 17 6 0.002170407 0.004424597 -0.002392325 18 1 -0.000651430 0.001370360 0.001352523 19 1 0.000352483 -0.000849514 -0.000458565 ------------------------------------------------------------------- Cartesian Forces: Max 0.039345239 RMS 0.011949583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048428716 RMS 0.018097551 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.21D-02 DEPred=-4.64D-02 R=-4.76D-01 Trust test=-4.76D-01 RLast= 4.84D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72966. Iteration 1 RMS(Cart)= 0.11888321 RMS(Int)= 0.00405760 Iteration 2 RMS(Cart)= 0.00628878 RMS(Int)= 0.00051424 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00051420 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84765 -0.01776 -0.00872 0.00000 -0.00832 2.83934 R2 2.85302 -0.02790 0.00898 0.00000 0.00897 2.86199 R3 2.51681 -0.00061 0.00560 0.00000 0.00560 2.52241 R4 2.82409 -0.02095 -0.01603 0.00000 -0.01567 2.80842 R5 2.04515 -0.00164 -0.01606 0.00000 -0.01606 2.02909 R6 2.93034 -0.03242 -0.01792 0.00000 -0.01830 2.91204 R7 2.89495 -0.03608 -0.02017 0.00000 -0.02053 2.87442 R8 2.05591 0.00120 0.00312 0.00000 0.00312 2.05903 R9 3.48660 -0.02882 -0.07300 0.00000 -0.07300 3.41360 R10 2.51688 0.00067 -0.00041 0.00000 -0.00041 2.51646 R11 2.04603 -0.00287 0.00394 0.00000 0.00394 2.04997 R12 2.56570 -0.02790 0.01019 0.00000 0.01019 2.57590 R13 2.04031 -0.00015 -0.00157 0.00000 -0.00157 2.03873 R14 2.71665 -0.00530 -0.00591 0.00000 -0.00591 2.71074 R15 2.71233 -0.00456 -0.00561 0.00000 -0.00561 2.70672 R16 2.04234 -0.00008 -0.00020 0.00000 -0.00020 2.04214 R17 2.04503 -0.00036 0.00004 0.00000 0.00004 2.04507 R18 2.04146 -0.00013 -0.00040 0.00000 -0.00040 2.04106 R19 2.04316 -0.00021 -0.00058 0.00000 -0.00058 2.04257 A1 1.87948 -0.00193 0.00288 0.00000 0.00289 1.88237 A2 2.23441 -0.00589 0.00868 0.00000 0.00870 2.24311 A3 2.16432 0.00688 -0.01411 0.00000 -0.01406 2.15027 A4 1.89656 0.01585 -0.00786 0.00000 -0.00691 1.88964 A5 2.03749 -0.00647 0.00348 0.00000 0.00317 2.04067 A6 2.05454 -0.00823 0.00302 0.00000 0.00272 2.05726 A7 1.77332 0.04829 0.01778 0.00000 0.01959 1.79291 A8 2.01358 -0.01078 0.03008 0.00000 0.03007 2.04364 A9 1.76978 -0.03951 -0.11131 0.00000 -0.11136 1.65842 A10 2.02743 -0.01229 0.02566 0.00000 0.02562 2.05305 A11 1.75320 -0.03805 -0.11173 0.00000 -0.11175 1.64145 A12 2.07857 0.04843 0.10911 0.00000 0.10880 2.18737 A13 1.98041 -0.03387 -0.01108 0.00000 -0.01185 1.96856 A14 2.17289 0.02034 0.00691 0.00000 0.00734 2.18024 A15 2.12858 0.01402 0.00499 0.00000 0.00542 2.13400 A16 2.17368 -0.00341 0.01114 0.00000 0.01127 2.18495 A17 1.94440 -0.00573 -0.00211 0.00000 -0.00215 1.94225 A18 2.16195 0.00787 -0.01291 0.00000 -0.01276 2.14919 A19 2.03425 -0.02987 -0.00594 0.00000 -0.00668 2.02756 A20 2.06908 0.01344 0.00363 0.00000 0.00409 2.07317 A21 2.17986 0.01644 0.00169 0.00000 0.00215 2.18201 A22 1.94087 0.00761 -0.00376 0.00000 -0.00376 1.93711 A23 1.94226 0.00911 -0.00421 0.00000 -0.00421 1.93805 A24 2.06730 -0.00095 0.01584 0.00000 0.01584 2.08314 A25 2.15573 0.00045 0.00093 0.00000 0.00093 2.15667 A26 2.15531 -0.00026 -0.00093 0.00000 -0.00093 2.15438 A27 1.97214 -0.00018 0.00000 0.00000 0.00000 1.97213 A28 2.16067 -0.00032 0.00183 0.00000 0.00183 2.16250 A29 2.14725 0.00026 -0.00075 0.00000 -0.00075 2.14650 A30 1.97527 0.00006 -0.00108 0.00000 -0.00108 1.97419 D1 -0.96939 -0.01201 -0.01598 0.00000 -0.01577 -0.98517 D2 2.93936 -0.01013 -0.01558 0.00000 -0.01563 2.92373 D3 2.27708 -0.00265 0.00846 0.00000 0.00865 2.28573 D4 -0.09736 -0.00076 0.00886 0.00000 0.00880 -0.08856 D5 -0.08653 0.01218 0.01623 0.00000 0.01653 -0.07000 D6 3.00092 0.02265 0.04074 0.00000 0.04090 3.04182 D7 2.95542 0.00236 -0.00487 0.00000 -0.00469 2.95073 D8 -0.24032 0.01283 0.01964 0.00000 0.01969 -0.22063 D9 3.00549 -0.00400 -0.02023 0.00000 -0.02027 2.98522 D10 -0.13494 -0.00485 -0.01742 0.00000 -0.01746 -0.15240 D11 -0.01550 0.00742 0.00629 0.00000 0.00633 -0.00916 D12 3.12726 0.00657 0.00910 0.00000 0.00914 3.13640 D13 -2.15776 -0.00334 -0.02007 0.00000 -0.02025 -2.17801 D14 1.06651 0.01301 0.01948 0.00000 0.01927 1.08578 D15 0.20815 -0.00421 -0.02031 0.00000 -0.02023 0.18792 D16 -2.85076 0.01214 0.01924 0.00000 0.01929 -2.83148 D17 1.00797 0.00881 -0.00967 0.00000 -0.00977 0.99820 D18 -2.08102 -0.00164 -0.03351 0.00000 -0.03350 -2.11452 D19 -3.06648 0.02261 0.05950 0.00000 0.05934 -3.00714 D20 0.12771 0.01216 0.03566 0.00000 0.03561 0.16332 D21 -0.79522 0.04672 0.13012 0.00000 0.13000 -0.66521 D22 2.39897 0.03628 0.10628 0.00000 0.10628 2.50525 D23 -0.98257 -0.00782 0.01193 0.00000 0.01210 -0.97047 D24 2.15902 0.00479 0.04261 0.00000 0.04259 2.20161 D25 3.10099 -0.02316 -0.06051 0.00000 -0.06038 3.04061 D26 -0.04060 -0.01055 -0.02983 0.00000 -0.02989 -0.07050 D27 0.83376 -0.04742 -0.12751 0.00000 -0.12732 0.70645 D28 -2.30783 -0.03481 -0.09682 0.00000 -0.09682 -2.40466 D29 2.90419 0.00805 -0.01982 0.00000 -0.02182 2.88237 D30 -1.03355 0.02216 -0.00475 0.00000 -0.00675 -1.04030 D31 1.08500 -0.02333 -0.00540 0.00000 -0.00336 1.08164 D32 -2.85274 -0.00923 0.00966 0.00000 0.01171 -2.84103 D33 -1.14912 -0.00709 -0.00877 0.00000 -0.00881 -1.15793 D34 1.19632 0.00702 0.00630 0.00000 0.00625 1.20258 D35 -3.12004 -0.00517 -0.01274 0.00000 -0.01262 -3.13266 D36 0.02331 -0.00506 -0.01464 0.00000 -0.01452 0.00879 D37 -0.03700 0.00478 0.01359 0.00000 0.01347 -0.02353 D38 3.10636 0.00488 0.01168 0.00000 0.01156 3.11792 D39 -0.01074 -0.01440 -0.02494 0.00000 -0.02527 -0.03601 D40 3.13085 -0.02790 -0.05777 0.00000 -0.05791 3.07295 D41 -3.07031 0.00244 0.01209 0.00000 0.01196 -3.05836 D42 0.07128 -0.01106 -0.02073 0.00000 -0.02068 0.05060 Item Value Threshold Converged? Maximum Force 0.048429 0.000450 NO RMS Force 0.018098 0.000300 NO Maximum Displacement 0.435732 0.001800 NO RMS Displacement 0.119017 0.001200 NO Predicted change in Energy=-8.188253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303828 0.468769 -0.576208 2 6 0 0.010505 1.166295 -0.784847 3 6 0 0.261384 -0.432784 1.216472 4 6 0 -1.166682 -0.426696 0.637483 5 6 0 0.353758 1.896349 0.463288 6 1 0 0.574322 2.956585 0.526826 7 6 0 0.509753 1.038658 1.511185 8 1 0 0.818726 1.324546 2.504524 9 1 0 0.472261 -1.149591 2.009522 10 1 0 0.146540 1.677734 -1.719115 11 16 0 1.083900 -0.381483 -0.390986 12 8 0 2.467902 -0.032100 -0.249042 13 8 0 0.724177 -1.515107 -1.189158 14 6 0 -2.160954 -1.118858 1.190327 15 1 0 -2.040024 -1.745747 2.062220 16 1 0 -3.174958 -1.111463 0.812297 17 6 0 -2.380284 0.470343 -1.365472 18 1 0 -3.238776 -0.167498 -1.214715 19 1 0 -2.476443 1.114317 -2.228235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502512 0.000000 3 C 2.544875 2.573960 0.000000 4 C 1.514501 2.438526 1.540986 0.000000 5 C 2.422009 1.486151 2.449628 2.781837 0.000000 6 H 3.306562 2.289872 3.472947 3.806563 1.084797 7 C 2.823306 2.353148 1.521079 2.391871 1.363106 8 H 3.837773 3.390904 2.248981 3.239527 2.170207 9 H 3.529814 3.658558 1.089592 2.256369 3.417987 10 H 2.207125 1.073747 3.617340 3.421511 2.203092 11 S 2.541354 1.924297 1.806401 2.474856 2.539963 12 O 3.818881 2.786043 2.678992 3.761892 2.948887 13 O 2.902460 2.804052 2.678182 2.845453 3.808651 14 C 2.525049 3.720010 2.517758 1.331654 3.992973 15 H 3.522409 4.559654 2.781302 2.128966 4.642374 16 H 2.815353 4.229211 3.525963 2.129000 4.649793 17 C 1.334803 2.556823 3.802694 2.507856 3.585086 18 H 2.134608 3.538590 4.269915 2.791308 4.470063 19 H 2.126253 2.875931 4.664249 3.507497 3.983203 6 7 8 9 10 6 H 0.000000 7 C 2.156752 0.000000 8 H 2.575767 1.078851 0.000000 9 H 4.366862 2.244588 2.546844 0.000000 10 H 2.619677 3.312882 4.291352 4.690693 0.000000 11 S 3.499249 2.442273 3.371176 2.593556 2.623537 12 O 3.622134 2.842406 3.484594 3.214418 3.236259 13 O 4.791981 3.722841 4.660027 3.229338 3.287667 14 C 4.952898 3.448260 4.071343 2.757871 4.648689 15 H 5.595012 3.815482 4.218386 2.582587 5.549755 16 H 5.539640 4.323026 4.974664 3.838881 5.021954 17 C 4.300219 4.117092 5.093152 4.706569 2.822711 18 H 5.228056 4.789239 5.702829 5.013184 3.888402 19 H 4.504606 4.786058 5.770731 5.637262 2.730692 11 12 13 14 15 11 S 0.000000 12 O 1.434461 0.000000 13 O 1.432335 2.474612 0.000000 14 C 3.684203 4.967810 3.760711 0.000000 15 H 4.199802 5.347889 4.273811 1.080653 0.000000 16 H 4.485380 5.842375 4.401365 1.082204 1.803524 17 C 3.698081 5.000377 3.689279 3.017578 4.095840 18 H 4.405661 5.789390 4.185894 2.801966 3.829645 19 H 4.276557 5.447754 4.270541 4.095506 5.174788 16 17 18 19 16 H 0.000000 17 C 2.806475 0.000000 18 H 2.236945 1.080083 0.000000 19 H 3.832344 1.080883 1.803171 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 1.257212 -0.348469 0.683038 2 6 0 -0.094095 -0.290416 1.337365 3 6 0 -0.235455 0.965645 -0.904865 4 6 0 1.182617 0.441158 -0.607170 5 6 0 -0.458165 1.137711 1.528542 6 1 0 -0.732441 1.591644 2.474852 7 6 0 -0.555724 1.787580 0.334301 8 1 0 -0.865942 2.813517 0.211276 9 1 0 -0.398472 1.431480 -1.876273 10 1 0 -0.268731 -0.966504 2.153049 11 16 0 -1.080665 -0.511754 -0.299891 12 8 0 -2.478899 -0.259296 -0.102696 13 8 0 -0.673326 -1.673432 -1.032121 14 6 0 2.218585 0.702039 -1.402164 15 1 0 2.141774 1.275266 -2.315028 16 1 0 3.225770 0.361455 -1.200309 17 6 0 2.321634 -1.072156 1.036564 18 1 0 3.213898 -1.164812 0.435017 19 1 0 2.372945 -1.630702 1.960523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6030095 1.0292870 0.9940069 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 352.8765221017 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977525 0.208906 -0.027039 0.008533 Ang= 24.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.884319 -0.460377 0.043820 -0.064126 Ang= -55.66 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) = -0.112789614939E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9997 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 -0.003428464 -0.015934616 0.005826092 2 6 0.005480406 -0.021296752 0.011894770 3 6 -0.020832420 0.035971889 -0.021060765 4 6 -0.006915289 -0.004841468 0.009046274 5 6 0.010634051 -0.007753943 0.018637742 6 1 -0.004506541 -0.002161369 -0.005093261 7 6 -0.000729712 0.007171772 0.010452592 8 1 -0.000983985 -0.000033981 0.001255531 9 1 0.002064130 -0.000646509 -0.003326159 10 1 0.002108890 0.003354360 -0.007740035 11 16 0.005050216 0.001165677 -0.010882404 12 8 0.005928643 0.001650232 -0.003481787 13 8 0.000344721 -0.002625915 -0.006779385 14 6 -0.000616676 -0.000017818 0.000019199 15 1 0.000106813 -0.000134447 0.000003706 16 1 0.000137666 -0.000285572 0.000002019 17 6 0.006437941 0.005982706 0.000507453 18 1 -0.000698377 0.000981322 0.001513729 19 1 0.000417987 -0.000545567 -0.000795310 ------------------------------------------------------------------- Cartesian Forces: Max 0.035971889 RMS 0.008792967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024485259 RMS 0.007621866 Search for a local minimum. Step number 3 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00611 0.01124 0.01204 0.01495 Eigenvalues --- 0.01659 0.01869 0.02204 0.02934 0.02937 Eigenvalues --- 0.02994 0.02994 0.04069 0.04256 0.05091 Eigenvalues --- 0.05227 0.11329 0.11923 0.13807 0.15800 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19043 0.20487 0.23880 0.24839 0.24975 Eigenvalues --- 0.25000 0.25109 0.27528 0.28654 0.29159 Eigenvalues --- 0.30956 0.32406 0.34783 0.35314 0.35729 Eigenvalues --- 0.35901 0.35920 0.35994 0.36169 0.36979 Eigenvalues --- 0.47896 0.58064 0.59135 1.01712 1.04441 Eigenvalues --- 1.19263 RFO step: Lambda=-3.35199166D-02 EMin= 4.75103136D-03 Quartic linear search produced a step of 0.00058. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04493455 RMS(Int)= 0.00081180 Iteration 2 RMS(Cart)= 0.00125883 RMS(Int)= 0.00032354 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00032354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83934 -0.00034 0.00000 0.00782 0.00754 2.84687 R2 2.86199 -0.01947 0.00000 -0.02607 -0.02606 2.83593 R3 2.52241 -0.00568 0.00000 -0.00605 -0.00605 2.51636 R4 2.80842 0.00397 0.00000 0.01600 0.01579 2.82421 R5 2.02909 0.00860 0.00000 0.01517 0.01517 2.04426 R6 2.91204 -0.00731 0.00000 -0.00546 -0.00518 2.90686 R7 2.87442 -0.00640 0.00000 -0.00307 -0.00287 2.87155 R8 2.05903 -0.00160 0.00000 -0.00297 -0.00297 2.05606 R9 3.41360 0.02398 0.00002 0.06185 0.06187 3.47547 R10 2.51646 0.00052 0.00000 0.00050 0.00050 2.51696 R11 2.04997 -0.00333 0.00000 -0.00499 -0.00499 2.04498 R12 2.57590 -0.02449 0.00000 -0.02110 -0.02112 2.55478 R13 2.03873 0.00087 0.00000 0.00153 0.00153 2.04026 R14 2.71074 0.00578 0.00000 0.00479 0.00479 2.71553 R15 2.70672 0.00577 0.00000 0.00463 0.00463 2.71135 R16 2.04214 0.00009 0.00000 0.00018 0.00018 2.04232 R17 2.04507 -0.00013 0.00000 -0.00014 -0.00014 2.04493 R18 2.04106 0.00019 0.00000 0.00036 0.00036 2.04142 R19 2.04257 0.00027 0.00000 0.00052 0.00052 2.04309 A1 1.88237 -0.00473 0.00000 -0.02256 -0.02330 1.85907 A2 2.24311 -0.00480 0.00000 -0.00287 -0.00255 2.24056 A3 2.15027 0.00921 0.00000 0.02535 0.02576 2.17602 A4 1.88964 0.00605 0.00000 0.00008 0.00000 1.88964 A5 2.04067 -0.00465 0.00000 -0.01011 -0.01002 2.03065 A6 2.05726 -0.00501 0.00000 -0.01143 -0.01148 2.04578 A7 1.79291 0.01849 0.00000 0.01470 0.01299 1.80591 A8 2.04364 -0.01083 -0.00001 -0.02337 -0.02303 2.02061 A9 1.65842 0.00420 0.00002 0.04766 0.04723 1.70565 A10 2.05305 -0.01066 -0.00001 -0.01958 -0.01926 2.03379 A11 1.64145 0.00394 0.00002 0.04556 0.04512 1.68657 A12 2.18737 0.00198 -0.00002 -0.04104 -0.04082 2.14655 A13 1.96856 -0.01680 0.00000 -0.04186 -0.04208 1.92647 A14 2.18024 0.00884 0.00000 0.02104 0.02110 2.20134 A15 2.13400 0.00806 0.00000 0.02124 0.02129 2.15528 A16 2.18495 -0.00341 0.00000 -0.00529 -0.00507 2.17988 A17 1.94225 -0.00481 0.00000 -0.02058 -0.02112 1.92113 A18 2.14919 0.00776 0.00000 0.02609 0.02642 2.17561 A19 2.02756 -0.01634 0.00000 -0.04933 -0.04960 1.97797 A20 2.07317 0.00785 0.00000 0.02331 0.02332 2.09649 A21 2.18201 0.00833 0.00000 0.02532 0.02530 2.20731 A22 1.93711 0.00676 0.00000 0.01498 0.01480 1.95192 A23 1.93805 0.00753 0.00000 0.01619 0.01601 1.95406 A24 2.08314 -0.00640 0.00000 -0.00872 -0.00897 2.07417 A25 2.15667 -0.00019 0.00000 -0.00077 -0.00077 2.15590 A26 2.15438 0.00024 0.00000 0.00086 0.00086 2.15524 A27 1.97213 -0.00005 0.00000 -0.00009 -0.00009 1.97204 A28 2.16250 -0.00070 0.00000 -0.00211 -0.00211 2.16039 A29 2.14650 0.00033 0.00000 0.00095 0.00095 2.14745 A30 1.97419 0.00037 0.00000 0.00117 0.00116 1.97535 D1 -0.98517 -0.00834 0.00000 -0.04281 -0.04246 -1.02762 D2 2.92373 -0.00265 0.00000 -0.01557 -0.01564 2.90808 D3 2.28573 -0.00629 0.00000 -0.04379 -0.04342 2.24230 D4 -0.08856 -0.00059 0.00000 -0.01655 -0.01661 -0.10517 D5 -0.07000 0.00290 0.00000 -0.00116 -0.00071 -0.07071 D6 3.04182 0.00703 -0.00001 0.01491 0.01509 3.05691 D7 2.95073 -0.00022 0.00000 -0.00253 -0.00216 2.94857 D8 -0.22063 0.00391 0.00000 0.01354 0.01363 -0.20700 D9 2.98522 -0.00016 0.00000 0.01001 0.00995 2.99516 D10 -0.15240 -0.00086 0.00000 0.00510 0.00503 -0.14737 D11 -0.00916 0.00330 0.00000 0.01243 0.01250 0.00334 D12 3.13640 0.00260 0.00000 0.00751 0.00758 -3.13920 D13 -2.17801 0.00527 0.00000 0.04038 0.03978 -2.13822 D14 1.08578 0.00887 0.00000 0.03660 0.03602 1.12180 D15 0.18792 -0.00023 0.00000 0.01358 0.01350 0.20142 D16 -2.83148 0.00336 0.00000 0.00980 0.00974 -2.82174 D17 0.99820 0.01356 0.00000 0.06955 0.06977 1.06797 D18 -2.11452 0.00952 0.00001 0.05394 0.05444 -2.06008 D19 -3.00714 0.00731 -0.00001 0.03885 0.03870 -2.96844 D20 0.16332 0.00327 -0.00001 0.02323 0.02337 0.18669 D21 -0.66521 0.00649 -0.00003 0.00978 0.00943 -0.65579 D22 2.50525 0.00245 -0.00002 -0.00584 -0.00591 2.49934 D23 -0.97047 -0.01344 0.00000 -0.07513 -0.07533 -1.04580 D24 2.20161 -0.00840 -0.00001 -0.05167 -0.05216 2.14945 D25 3.04061 -0.00717 0.00001 -0.04205 -0.04185 2.99875 D26 -0.07050 -0.00212 0.00001 -0.01859 -0.01868 -0.08918 D27 0.70645 -0.00643 0.00003 -0.01397 -0.01363 0.69282 D28 -2.40466 -0.00139 0.00002 0.00949 0.00954 -2.39512 D29 2.88237 0.00779 0.00000 0.00666 0.00717 2.88954 D30 -1.04030 0.01203 0.00000 0.02336 0.02398 -1.01632 D31 1.08164 -0.01166 0.00000 -0.01747 -0.01810 1.06353 D32 -2.84103 -0.00742 0.00000 -0.00077 -0.00129 -2.84233 D33 -1.15793 -0.00194 0.00000 -0.00731 -0.00735 -1.16528 D34 1.20258 0.00231 0.00000 0.00939 0.00946 1.21204 D35 -3.13266 -0.00216 0.00000 -0.00900 -0.00912 3.14141 D36 0.00879 -0.00184 0.00000 -0.00659 -0.00671 0.00208 D37 -0.02353 0.00195 0.00000 0.00751 0.00763 -0.01590 D38 3.11792 0.00227 0.00000 0.00993 0.01005 3.12796 D39 -0.03601 -0.00137 0.00001 0.01922 0.01877 -0.01725 D40 3.07295 -0.00682 0.00001 -0.00606 -0.00632 3.06663 D41 -3.05836 0.00303 0.00000 0.01802 0.01760 -3.04076 D42 0.05060 -0.00242 0.00000 -0.00726 -0.00749 0.04311 Item Value Threshold Converged? Maximum Force 0.024485 0.000450 NO RMS Force 0.007622 0.000300 NO Maximum Displacement 0.151798 0.001800 NO RMS Displacement 0.045250 0.001200 NO Predicted change in Energy=-1.144979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314536 0.448625 -0.560261 2 6 0 0.026861 1.107757 -0.749317 3 6 0 0.250331 -0.406813 1.184864 4 6 0 -1.193171 -0.425298 0.653683 5 6 0 0.343657 1.887944 0.485391 6 1 0 0.552268 2.949507 0.510474 7 6 0 0.478128 1.052969 1.540121 8 1 0 0.769407 1.327458 2.542855 9 1 0 0.479050 -1.136666 1.958680 10 1 0 0.191503 1.597406 -1.699777 11 16 0 1.111177 -0.366891 -0.439876 12 8 0 2.496542 -0.010859 -0.302152 13 8 0 0.764008 -1.492686 -1.258818 14 6 0 -2.177571 -1.117354 1.224666 15 1 0 -2.042406 -1.735486 2.100829 16 1 0 -3.195707 -1.120657 0.858073 17 6 0 -2.372159 0.479699 -1.368734 18 1 0 -3.255528 -0.125435 -1.225700 19 1 0 -2.430572 1.119045 -2.238636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506500 0.000000 3 C 2.495205 2.466763 0.000000 4 C 1.500711 2.409802 1.538243 0.000000 5 C 2.432002 1.494508 2.400809 2.782310 0.000000 6 H 3.299369 2.292415 3.436692 3.802153 1.082156 7 C 2.826744 2.334131 1.519560 2.400892 1.351932 8 H 3.839856 3.382017 2.263023 3.239264 2.174526 9 H 3.474934 3.546147 1.088021 2.237272 3.367073 10 H 2.210509 1.081775 3.513049 3.398151 2.209643 11 S 2.561961 1.856363 1.839139 2.551334 2.555286 12 O 3.847344 2.747832 2.722768 3.833975 2.976675 13 O 2.928654 2.750505 2.722970 2.937265 3.827221 14 C 2.526477 3.702330 2.530051 1.331918 3.991859 15 H 3.518741 4.526503 2.803748 2.128855 4.629491 16 H 2.830746 4.234911 3.534337 2.129659 4.660222 17 C 1.331601 2.556058 3.766195 2.509822 3.577232 18 H 2.130681 3.538613 4.263923 2.806299 4.464937 19 H 2.124133 2.873530 4.608236 3.504521 3.963316 6 7 8 9 10 6 H 0.000000 7 C 2.159288 0.000000 8 H 2.609361 1.079659 0.000000 9 H 4.335836 2.229282 2.549015 0.000000 10 H 2.616015 3.297803 4.290311 4.576259 0.000000 11 S 3.494859 2.517368 3.447362 2.597154 2.508309 12 O 3.633776 2.932524 3.587221 3.232504 3.138961 13 O 4.786262 3.794225 4.733493 3.249653 3.173464 14 C 4.949894 3.444205 4.049617 2.756226 4.640561 15 H 5.586655 3.800390 4.181304 2.595483 5.526584 16 H 5.543859 4.322834 4.955187 3.836069 5.040204 17 C 4.264229 4.112689 5.088090 4.670516 2.816243 18 H 5.193156 4.793598 5.702017 5.010982 3.882647 19 H 4.450340 4.769057 5.757252 5.583153 2.719278 11 12 13 14 15 11 S 0.000000 12 O 1.436997 0.000000 13 O 1.434785 2.472386 0.000000 14 C 3.761616 5.040122 3.868004 0.000000 15 H 4.274730 5.417629 4.384306 1.080749 0.000000 16 H 4.560930 5.914344 4.505438 1.082129 1.803485 17 C 3.703124 5.008242 3.706471 3.051912 4.129606 18 H 4.443415 5.826867 4.245838 2.854854 3.889695 19 H 4.241171 5.413234 4.241052 4.130370 5.208644 16 17 18 19 16 H 0.000000 17 C 2.863222 0.000000 18 H 2.310012 1.080271 0.000000 19 H 3.897602 1.081159 1.804251 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 1.249012 -0.390327 0.668988 2 6 0 -0.131544 -0.267034 1.259248 3 6 0 -0.164156 0.965301 -0.877386 4 6 0 1.243688 0.411138 -0.599774 5 6 0 -0.410055 1.181253 1.501013 6 1 0 -0.667604 1.610439 2.460456 7 6 0 -0.439974 1.850343 0.326644 8 1 0 -0.682776 2.893199 0.188219 9 1 0 -0.310137 1.417201 -1.856296 10 1 0 -0.376898 -0.957562 2.054994 11 16 0 -1.122874 -0.491768 -0.294085 12 8 0 -2.512862 -0.177735 -0.108938 13 8 0 -0.772235 -1.685668 -1.008410 14 6 0 2.293066 0.642927 -1.386595 15 1 0 2.241190 1.227934 -2.293839 16 1 0 3.286072 0.263179 -1.184774 17 6 0 2.252934 -1.168002 1.069641 18 1 0 3.171447 -1.296161 0.515660 19 1 0 2.227648 -1.736321 1.989032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6008994 1.0227966 0.9718957 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 352.3412622870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.002947 0.003933 0.021430 Ang= 2.52 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) = -0.190227592838E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9995 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 -0.000084380 -0.012688265 0.003229002 2 6 0.003528803 -0.001101370 -0.007341099 3 6 -0.013642885 0.020385422 -0.011549715 4 6 0.000505227 -0.007761358 0.007861142 5 6 0.009098122 -0.001468768 0.008351502 6 1 -0.004801673 -0.001531040 -0.004719341 7 6 0.003868057 -0.003302199 0.009075651 8 1 -0.001994175 -0.000825737 0.000204501 9 1 0.002411143 -0.001776008 -0.001758941 10 1 -0.001524342 0.006643230 -0.006229485 11 16 -0.004331453 -0.002832272 0.009282304 12 8 0.002816194 0.001242011 -0.001846432 13 8 0.000422644 -0.001586614 -0.003788035 14 6 0.000454636 0.000375391 -0.000310274 15 1 0.000133534 0.000043860 -0.000058275 16 1 0.000380446 0.000086050 0.000058299 17 6 0.003285628 0.005844368 -0.001052792 18 1 -0.000760767 0.000949200 0.001407489 19 1 0.000235241 -0.000695901 -0.000815502 ------------------------------------------------------------------- Cartesian Forces: Max 0.020385422 RMS 0.005466318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008248255 RMS 0.002940012 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -7.74D-03 DEPred=-1.14D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.5227D-01 6.9179D-01 Trust test= 6.76D-01 RLast= 2.31D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00623 0.01175 0.01219 0.01496 Eigenvalues --- 0.01670 0.01943 0.02372 0.02928 0.02937 Eigenvalues --- 0.02994 0.02994 0.03826 0.04909 0.05262 Eigenvalues --- 0.08231 0.11169 0.12046 0.13326 0.15855 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16074 Eigenvalues --- 0.19217 0.20549 0.23850 0.24910 0.24994 Eigenvalues --- 0.25001 0.27316 0.27965 0.28572 0.30518 Eigenvalues --- 0.31817 0.34546 0.35057 0.35530 0.35744 Eigenvalues --- 0.35902 0.35921 0.35996 0.36214 0.37445 Eigenvalues --- 0.51224 0.58069 0.59171 0.88000 1.03808 Eigenvalues --- 1.04775 RFO step: Lambda=-7.91652183D-03 EMin= 4.75372328D-03 Quartic linear search produced a step of 0.17177. Iteration 1 RMS(Cart)= 0.04932017 RMS(Int)= 0.00260205 Iteration 2 RMS(Cart)= 0.00283588 RMS(Int)= 0.00122398 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00122398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84687 0.00326 0.00129 0.02709 0.02781 2.87468 R2 2.83593 0.00097 -0.00448 -0.00147 -0.00587 2.83006 R3 2.51636 -0.00177 -0.00104 -0.00545 -0.00649 2.50987 R4 2.82421 0.00516 0.00271 0.03286 0.03527 2.85948 R5 2.04426 0.00825 0.00261 0.03016 0.03277 2.07703 R6 2.90686 -0.00597 -0.00089 -0.03499 -0.03525 2.87161 R7 2.87155 -0.00308 -0.00049 -0.02085 -0.02110 2.85045 R8 2.05606 0.00045 -0.00051 0.00049 -0.00002 2.05604 R9 3.47547 -0.00380 0.01063 0.00435 0.01497 3.49044 R10 2.51696 -0.00111 0.00009 -0.00199 -0.00191 2.51505 R11 2.04498 -0.00254 -0.00086 -0.00955 -0.01040 2.03458 R12 2.55478 0.00148 -0.00363 -0.00239 -0.00609 2.54869 R13 2.04026 -0.00056 0.00026 -0.00125 -0.00099 2.03927 R14 2.71553 0.00285 0.00082 0.00503 0.00585 2.72138 R15 2.71135 0.00330 0.00080 0.00542 0.00621 2.71756 R16 2.04232 -0.00006 0.00003 -0.00011 -0.00008 2.04224 R17 2.04493 -0.00038 -0.00002 -0.00123 -0.00125 2.04368 R18 2.04142 0.00028 0.00006 0.00099 0.00105 2.04247 R19 2.04309 0.00023 0.00009 0.00091 0.00100 2.04409 A1 1.85907 0.00382 -0.00400 0.03726 0.03161 1.89068 A2 2.24056 -0.00822 -0.00044 -0.04417 -0.04603 2.19454 A3 2.17602 0.00460 0.00442 0.01836 0.02150 2.19752 A4 1.88964 -0.00342 0.00000 -0.01408 -0.01377 1.87587 A5 2.03065 0.00143 -0.00172 -0.03057 -0.03461 1.99604 A6 2.04578 0.00073 -0.00197 -0.03735 -0.04233 2.00345 A7 1.80591 0.00645 0.00223 0.04632 0.04673 1.85264 A8 2.02061 -0.00276 -0.00396 -0.01441 -0.01837 2.00224 A9 1.70565 0.00072 0.00811 0.01833 0.02531 1.73095 A10 2.03379 -0.00295 -0.00331 -0.01193 -0.01502 2.01877 A11 1.68657 0.00188 0.00775 0.03172 0.03903 1.72560 A12 2.14655 -0.00122 -0.00701 -0.04954 -0.05649 2.09006 A13 1.92647 -0.00434 -0.00723 -0.03560 -0.04195 1.88452 A14 2.20134 0.00253 0.00362 0.01904 0.02222 2.22356 A15 2.15528 0.00180 0.00366 0.01643 0.01960 2.17488 A16 2.17988 -0.00719 -0.00087 -0.05351 -0.05742 2.12246 A17 1.92113 0.00280 -0.00363 0.03566 0.03031 1.95144 A18 2.17561 0.00464 0.00454 0.03221 0.03364 2.20924 A19 1.97797 -0.00431 -0.00852 -0.03694 -0.04430 1.93367 A20 2.09649 0.00144 0.00401 0.01321 0.01629 2.11278 A21 2.20731 0.00293 0.00435 0.02592 0.02931 2.23661 A22 1.95192 0.00325 0.00254 0.02792 0.02924 1.98116 A23 1.95406 0.00429 0.00275 0.03282 0.03435 1.98841 A24 2.07417 -0.00346 -0.00154 -0.00347 -0.00667 2.06749 A25 2.15590 -0.00011 -0.00013 -0.00100 -0.00114 2.15477 A26 2.15524 -0.00006 0.00015 -0.00016 -0.00001 2.15523 A27 1.97204 0.00017 -0.00002 0.00116 0.00115 1.97319 A28 2.16039 -0.00076 -0.00036 -0.00574 -0.00615 2.15424 A29 2.14745 0.00058 0.00016 0.00422 0.00434 2.15178 A30 1.97535 0.00018 0.00020 0.00151 0.00166 1.97701 D1 -1.02762 0.00236 -0.00729 0.03886 0.03089 -0.99674 D2 2.90808 0.00343 -0.00269 0.13696 0.13222 3.04031 D3 2.24230 0.00006 -0.00746 -0.06088 -0.06679 2.17551 D4 -0.10517 0.00113 -0.00285 0.03721 0.03454 -0.07063 D5 -0.07071 0.00229 -0.00012 0.01367 0.01297 -0.05774 D6 3.05691 0.00182 0.00259 0.00313 0.00514 3.06205 D7 2.94857 0.00329 -0.00037 0.10282 0.10456 3.05313 D8 -0.20700 0.00282 0.00234 0.09228 0.09673 -0.11027 D9 2.99516 0.00270 0.00171 0.10282 0.10348 3.09864 D10 -0.14737 0.00209 0.00086 0.08497 0.08478 -0.06259 D11 0.00334 0.00032 0.00215 -0.01356 -0.01036 -0.00702 D12 -3.13920 -0.00029 0.00130 -0.03141 -0.02906 3.11493 D13 -2.13822 -0.00023 0.00683 0.06930 0.07195 -2.06628 D14 1.12180 -0.00295 0.00619 -0.06257 -0.05594 1.06586 D15 0.20142 -0.00097 0.00232 -0.02614 -0.02580 0.17562 D16 -2.82174 -0.00369 0.00167 -0.15801 -0.15369 -2.97544 D17 1.06797 0.00222 0.01198 0.01848 0.03197 1.09995 D18 -2.06008 0.00267 0.00935 0.02865 0.03948 -2.02060 D19 -2.96844 0.00167 0.00665 0.03042 0.03720 -2.93125 D20 0.18669 0.00211 0.00401 0.04059 0.04470 0.23139 D21 -0.65579 -0.00106 0.00162 -0.02749 -0.02600 -0.68178 D22 2.49934 -0.00061 -0.00101 -0.01732 -0.01849 2.48085 D23 -1.04580 -0.00236 -0.01294 -0.04138 -0.05541 -1.10121 D24 2.14945 -0.00346 -0.00896 -0.08336 -0.09386 2.05560 D25 2.99875 -0.00198 -0.00719 -0.05225 -0.05908 2.93967 D26 -0.08918 -0.00308 -0.00321 -0.09423 -0.09753 -0.18671 D27 0.69282 -0.00009 -0.00234 -0.00664 -0.00837 0.68445 D28 -2.39512 -0.00120 0.00164 -0.04862 -0.04681 -2.44193 D29 2.88954 0.00226 0.00123 -0.01477 -0.01375 2.87579 D30 -1.01632 0.00471 0.00412 0.04087 0.04546 -0.97087 D31 1.06353 -0.00476 -0.00311 -0.07033 -0.07410 0.98943 D32 -2.84233 -0.00230 -0.00022 -0.01469 -0.01489 -2.85722 D33 -1.16528 -0.00167 -0.00126 -0.05087 -0.05228 -1.21756 D34 1.21204 0.00079 0.00162 0.00477 0.00693 1.21897 D35 3.14141 0.00026 -0.00157 0.00554 0.00404 -3.13774 D36 0.00208 0.00027 -0.00115 0.00531 0.00422 0.00630 D37 -0.01590 -0.00031 0.00131 -0.00670 -0.00545 -0.02135 D38 3.12796 -0.00030 0.00173 -0.00692 -0.00526 3.12270 D39 -0.01725 -0.00236 0.00322 0.02032 0.02368 0.00643 D40 3.06663 -0.00125 -0.00109 0.06482 0.06483 3.13145 D41 -3.04076 -0.00410 0.00302 -0.10408 -0.10443 3.13799 D42 0.04311 -0.00299 -0.00129 -0.05958 -0.06329 -0.02017 Item Value Threshold Converged? Maximum Force 0.008248 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.208761 0.001800 NO RMS Displacement 0.049937 0.001200 NO Predicted change in Energy=-4.986294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287438 0.397633 -0.566979 2 6 0 0.058308 1.073949 -0.780664 3 6 0 0.230292 -0.380689 1.178667 4 6 0 -1.196823 -0.453687 0.661784 5 6 0 0.376250 1.859636 0.472849 6 1 0 0.497153 2.929292 0.452900 7 6 0 0.466759 1.060583 1.555593 8 1 0 0.689166 1.340388 2.573814 9 1 0 0.475078 -1.114219 1.944030 10 1 0 0.134430 1.647022 -1.715463 11 16 0 1.129446 -0.404363 -0.434590 12 8 0 2.507841 -0.000677 -0.330039 13 8 0 0.807042 -1.532945 -1.265500 14 6 0 -2.176445 -1.143370 1.241436 15 1 0 -2.039719 -1.737321 2.133877 16 1 0 -3.190651 -1.169027 0.866871 17 6 0 -2.348250 0.513766 -1.357685 18 1 0 -3.276031 -0.014963 -1.190784 19 1 0 -2.375125 1.161259 -2.223754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521215 0.000000 3 C 2.440609 2.446329 0.000000 4 C 1.497603 2.447382 1.519591 0.000000 5 C 2.446744 1.513171 2.353410 2.803876 0.000000 6 H 3.261014 2.270807 3.399106 3.789160 1.076651 7 C 2.832318 2.371731 1.508395 2.420623 1.348708 8 H 3.828881 3.423666 2.262543 3.229786 2.186684 9 H 3.420136 3.519337 1.088011 2.208102 3.319331 10 H 2.213978 1.099117 3.535080 3.440424 2.211875 11 S 2.549912 1.858093 1.847061 2.572158 2.552732 12 O 3.823472 2.712581 2.758229 3.861796 2.940931 13 O 2.932902 2.755279 2.763021 2.982398 3.836280 14 C 2.536807 3.741592 2.525472 1.330909 4.015598 15 H 3.524000 4.560647 2.811731 2.127263 4.640477 16 H 2.851766 4.277972 3.524422 2.128173 4.695832 17 C 1.328165 2.537376 3.725857 2.517936 3.547552 18 H 2.124587 3.531536 4.247630 2.819147 4.429555 19 H 2.123933 2.830499 4.554369 3.510381 3.915286 6 7 8 9 10 6 H 0.000000 7 C 2.170006 0.000000 8 H 2.657021 1.079133 0.000000 9 H 4.309749 2.209235 2.543139 0.000000 10 H 2.545110 3.339784 4.335857 4.596997 0.000000 11 S 3.507233 2.558525 3.505495 2.567085 2.615124 12 O 3.638760 2.974541 3.679455 3.247074 3.204277 13 O 4.791710 3.847174 4.796902 3.253708 3.281321 14 C 4.935229 3.455812 4.019454 2.743185 4.676503 15 H 5.571236 3.800673 4.136744 2.597788 5.567595 16 H 5.528787 4.338450 4.925830 3.821106 5.065051 17 C 4.148409 4.087844 5.036455 4.639272 2.752448 18 H 5.060361 4.765277 5.633113 5.010613 3.829978 19 H 4.305856 4.729683 5.695492 5.538221 2.606183 11 12 13 14 15 11 S 0.000000 12 O 1.440092 0.000000 13 O 1.438073 2.472984 0.000000 14 C 3.779433 5.071274 3.916337 0.000000 15 H 4.291551 5.455925 4.438647 1.080704 0.000000 16 H 4.576216 5.938893 4.545437 1.081467 1.803581 17 C 3.713412 4.990223 3.762099 3.087239 4.165764 18 H 4.486835 5.847586 4.356758 2.897945 3.943140 19 H 4.234890 5.364663 4.278221 4.166334 5.244351 16 17 18 19 16 H 0.000000 17 C 2.913775 0.000000 18 H 2.360741 1.080828 0.000000 19 H 3.955665 1.081687 1.806145 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 1.222263 -0.435720 0.642756 2 6 0 -0.162749 -0.284035 1.253352 3 6 0 -0.105309 0.970705 -0.845898 4 6 0 1.273033 0.373508 -0.616366 5 6 0 -0.401010 1.193242 1.478231 6 1 0 -0.565509 1.594702 2.463598 7 6 0 -0.364948 1.888173 0.322903 8 1 0 -0.508584 2.947792 0.177626 9 1 0 -0.253104 1.408782 -1.830791 10 1 0 -0.342806 -0.918908 2.132314 11 16 0 -1.140145 -0.464748 -0.316536 12 8 0 -2.519079 -0.122963 -0.080761 13 8 0 -0.846974 -1.685334 -1.018158 14 6 0 2.326068 0.577496 -1.404291 15 1 0 2.291389 1.179246 -2.301295 16 1 0 3.303941 0.156526 -1.214240 17 6 0 2.204597 -1.188215 1.125246 18 1 0 3.163634 -1.298817 0.639239 19 1 0 2.130108 -1.737890 2.053877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5878704 1.0164769 0.9671412 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 351.8162531247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.002897 0.001852 0.014042 Ang= 1.66 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) = -0.217952925455E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9994 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 0.002258326 -0.000627975 0.002565428 2 6 -0.002614564 -0.000652442 0.004331004 3 6 0.001385040 -0.000816611 -0.002753773 4 6 0.000344769 -0.001157574 -0.000117620 5 6 -0.002702445 0.001363291 -0.001874603 6 1 0.000493735 0.000303283 -0.002227206 7 6 0.001816661 -0.001761405 0.000581336 8 1 -0.000349518 -0.000524473 -0.001336464 9 1 0.002620726 -0.003133142 0.001620717 10 1 0.003461811 -0.004296964 0.001029436 11 16 -0.004669714 0.013452478 -0.003437822 12 8 0.000638601 -0.003638112 0.002474270 13 8 -0.000084127 -0.001063145 0.002786084 14 6 -0.000098601 0.000208127 -0.000832290 15 1 0.000074144 0.000072334 0.000083616 16 1 0.000120766 -0.000050421 -0.000263693 17 6 -0.002418160 0.003535279 -0.001900346 18 1 -0.000405907 -0.000118776 -0.000054350 19 1 0.000128457 -0.001093755 -0.000673723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013452478 RMS 0.002633678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006368266 RMS 0.002315737 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.77D-03 DEPred=-4.99D-03 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.2426D-01 1.3215D+00 Trust test= 5.56D-01 RLast= 4.40D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00621 0.01141 0.01239 0.01454 Eigenvalues --- 0.01749 0.02047 0.02716 0.02930 0.02948 Eigenvalues --- 0.02994 0.02995 0.04357 0.04768 0.05625 Eigenvalues --- 0.08937 0.10359 0.10695 0.13501 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16220 Eigenvalues --- 0.19512 0.21065 0.23810 0.24989 0.25002 Eigenvalues --- 0.25821 0.27377 0.28041 0.28634 0.30425 Eigenvalues --- 0.31699 0.34242 0.35266 0.35520 0.35741 Eigenvalues --- 0.35902 0.35921 0.35999 0.36351 0.37607 Eigenvalues --- 0.51740 0.58450 0.59205 0.83797 1.03859 Eigenvalues --- 1.04859 RFO step: Lambda=-3.00361509D-03 EMin= 4.77291837D-03 Quartic linear search produced a step of -0.24762. Iteration 1 RMS(Cart)= 0.05406638 RMS(Int)= 0.00284240 Iteration 2 RMS(Cart)= 0.00295928 RMS(Int)= 0.00064541 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00064539 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87468 -0.00246 -0.00689 0.00877 0.00180 2.87648 R2 2.83006 -0.00216 0.00145 -0.00190 -0.00053 2.82953 R3 2.50987 0.00392 0.00161 0.00197 0.00357 2.51344 R4 2.85948 -0.00309 -0.00873 0.01490 0.00628 2.86575 R5 2.07703 -0.00288 -0.00811 0.01322 0.00511 2.08214 R6 2.87161 0.00072 0.00873 -0.00886 -0.00010 2.87151 R7 2.85045 -0.00174 0.00522 -0.00775 -0.00258 2.84787 R8 2.05604 0.00384 0.00000 0.00870 0.00870 2.06475 R9 3.49044 -0.00371 -0.00371 -0.00327 -0.00698 3.48346 R10 2.51505 -0.00063 0.00047 -0.00215 -0.00168 2.51337 R11 2.03458 0.00040 0.00258 -0.00467 -0.00210 2.03248 R12 2.54869 0.00041 0.00151 0.00391 0.00550 2.55419 R13 2.03927 -0.00147 0.00025 -0.00392 -0.00368 2.03559 R14 2.72138 -0.00023 -0.00145 0.00322 0.00177 2.72315 R15 2.71756 -0.00076 -0.00154 0.00304 0.00151 2.71907 R16 2.04224 0.00004 0.00002 0.00002 0.00004 2.04227 R17 2.04368 -0.00002 0.00031 -0.00077 -0.00046 2.04322 R18 2.04247 0.00040 -0.00026 0.00149 0.00123 2.04370 R19 2.04409 -0.00012 -0.00025 0.00034 0.00010 2.04419 A1 1.89068 -0.00204 -0.00783 -0.00150 -0.00952 1.88115 A2 2.19454 -0.00088 0.01140 -0.02302 -0.01105 2.18349 A3 2.19752 0.00285 -0.00532 0.02567 0.02092 2.21844 A4 1.87587 0.00261 0.00341 -0.01280 -0.00969 1.86618 A5 1.99604 -0.00036 0.00857 0.00468 0.01403 2.01008 A6 2.00345 -0.00128 0.01048 -0.00309 0.00815 2.01160 A7 1.85264 0.00283 -0.01157 0.02633 0.01506 1.86770 A8 2.00224 -0.00112 0.00455 -0.00588 -0.00140 2.00084 A9 1.73095 -0.00079 -0.00627 0.02260 0.01673 1.74769 A10 2.01877 0.00074 0.00372 0.00501 0.00848 2.02725 A11 1.72560 -0.00567 -0.00967 -0.00081 -0.01062 1.71498 A12 2.09006 0.00352 0.01399 -0.03985 -0.02586 2.06420 A13 1.88452 -0.00186 0.01039 -0.02416 -0.01417 1.87035 A14 2.22356 0.00000 -0.00550 0.00929 0.00397 2.22753 A15 2.17488 0.00188 -0.00485 0.01477 0.01012 2.18500 A16 2.12246 -0.00124 0.01422 -0.03653 -0.02154 2.10092 A17 1.95144 -0.00183 -0.00751 0.00115 -0.00607 1.94537 A18 2.20924 0.00309 -0.00833 0.03500 0.02747 2.23671 A19 1.93367 -0.00275 0.01097 -0.03236 -0.02181 1.91187 A20 2.11278 0.00122 -0.00403 0.01212 0.00838 2.12116 A21 2.23661 0.00150 -0.00726 0.02039 0.01343 2.25004 A22 1.98116 -0.00333 -0.00724 -0.02360 -0.03325 1.94791 A23 1.98841 -0.00466 -0.00851 -0.02482 -0.03573 1.95268 A24 2.06749 0.00237 0.00165 -0.03410 -0.03619 2.03130 A25 2.15477 0.00001 0.00028 -0.00072 -0.00044 2.15433 A26 2.15523 -0.00021 0.00000 -0.00103 -0.00102 2.15420 A27 1.97319 0.00020 -0.00028 0.00174 0.00145 1.97464 A28 2.15424 -0.00001 0.00152 -0.00349 -0.00201 2.15223 A29 2.15178 0.00034 -0.00107 0.00425 0.00313 2.15492 A30 1.97701 -0.00032 -0.00041 -0.00053 -0.00098 1.97604 D1 -0.99674 -0.00386 -0.00765 -0.04021 -0.04776 -1.04450 D2 3.04031 -0.00404 -0.03274 -0.02900 -0.06139 2.97891 D3 2.17551 -0.00169 0.01654 -0.08033 -0.06404 2.11147 D4 -0.07063 -0.00187 -0.00855 -0.06912 -0.07767 -0.14830 D5 -0.05774 0.00194 -0.00321 0.04768 0.04447 -0.01327 D6 3.06205 0.00347 -0.00127 0.04237 0.04109 3.10314 D7 3.05313 -0.00032 -0.02589 0.08681 0.06044 3.11357 D8 -0.11027 0.00121 -0.02395 0.08150 0.05706 -0.05320 D9 3.09864 -0.00131 -0.02562 0.04937 0.02405 3.12269 D10 -0.06259 -0.00026 -0.02099 0.06452 0.04383 -0.01877 D11 -0.00702 0.00133 0.00256 0.00302 0.00528 -0.00174 D12 3.11493 0.00239 0.00719 0.01817 0.02506 3.13999 D13 -2.06628 0.00057 -0.01782 0.04384 0.02666 -2.03962 D14 1.06586 0.00311 0.01385 0.00341 0.01695 1.08280 D15 0.17562 0.00129 0.00639 0.03699 0.04367 0.21928 D16 -2.97544 0.00384 0.03806 -0.00343 0.03396 -2.94148 D17 1.09995 0.00071 -0.00792 0.00397 -0.00434 1.09560 D18 -2.02060 -0.00073 -0.00978 0.00916 -0.00098 -2.02158 D19 -2.93125 0.00321 -0.00921 0.02803 0.01868 -2.91257 D20 0.23139 0.00176 -0.01107 0.03322 0.02204 0.25343 D21 -0.68178 0.00637 0.00644 -0.00863 -0.00226 -0.68404 D22 2.48085 0.00492 0.00458 -0.00344 0.00111 2.48196 D23 -1.10121 -0.00097 0.01372 -0.03928 -0.02523 -1.12644 D24 2.05560 0.00067 0.02324 -0.04914 -0.02556 2.03003 D25 2.93967 -0.00242 0.01463 -0.05738 -0.04295 2.89672 D26 -0.18671 -0.00078 0.02415 -0.06724 -0.04329 -0.23000 D27 0.68445 -0.00305 0.00207 -0.00961 -0.00763 0.67682 D28 -2.44193 -0.00141 0.01159 -0.01947 -0.00797 -2.44990 D29 2.87579 0.00433 0.00341 0.16416 0.16666 3.04245 D30 -0.97087 -0.00138 -0.01126 0.05113 0.04074 -0.93013 D31 0.98943 0.00282 0.01835 0.13216 0.14987 1.13930 D32 -2.85722 -0.00288 0.00369 0.01913 0.02395 -2.83327 D33 -1.21756 0.00436 0.01295 0.15084 0.16268 -1.05488 D34 1.21897 -0.00134 -0.00172 0.03781 0.03676 1.25573 D35 -3.13774 -0.00078 -0.00100 0.00492 0.00393 -3.13381 D36 0.00630 -0.00067 -0.00105 0.00734 0.00630 0.01260 D37 -0.02135 0.00093 0.00135 -0.00167 -0.00032 -0.02167 D38 3.12270 0.00104 0.00130 0.00075 0.00205 3.12475 D39 0.00643 -0.00023 -0.00586 0.01568 0.00965 0.01609 D40 3.13145 -0.00202 -0.01605 0.02628 0.00993 3.14139 D41 3.13799 0.00244 0.02586 -0.02768 -0.00134 3.13665 D42 -0.02017 0.00065 0.01567 -0.01708 -0.00107 -0.02124 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.215287 0.001800 NO RMS Displacement 0.053856 0.001200 NO Predicted change in Energy=-1.962727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300305 0.391580 -0.559818 2 6 0 0.057146 1.042295 -0.785409 3 6 0 0.229980 -0.357500 1.169608 4 6 0 -1.197627 -0.468999 0.661182 5 6 0 0.364730 1.862480 0.452507 6 1 0 0.468679 2.930859 0.385044 7 6 0 0.450036 1.083105 1.553494 8 1 0 0.654773 1.369927 2.571407 9 1 0 0.506214 -1.103168 1.918932 10 1 0 0.167390 1.576576 -1.742693 11 16 0 1.144483 -0.347775 -0.430893 12 8 0 2.553076 -0.114602 -0.235790 13 8 0 0.790771 -1.471205 -1.257413 14 6 0 -2.162071 -1.182865 1.234936 15 1 0 -2.013310 -1.778288 2.124490 16 1 0 -3.173764 -1.230004 0.856387 17 6 0 -2.367629 0.560016 -1.335382 18 1 0 -3.314744 0.069286 -1.157182 19 1 0 -2.376546 1.200550 -2.207043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522168 0.000000 3 C 2.427716 2.410682 0.000000 4 C 1.497324 2.439486 1.519536 0.000000 5 C 2.441452 1.516492 2.336815 2.814302 0.000000 6 H 3.235739 2.259645 3.389074 3.796296 1.075542 7 C 2.829838 2.372023 1.507029 2.433113 1.351619 8 H 3.818908 3.425305 2.264839 3.234501 2.194645 9 H 3.412034 3.481111 1.092617 2.210697 3.311418 10 H 2.226553 1.101818 3.496579 3.438934 2.222519 11 S 2.557392 1.800077 1.843370 2.587045 2.504723 12 O 3.899969 2.805380 2.725971 3.872716 3.028443 13 O 2.886036 2.660578 2.728599 2.939243 3.770782 14 C 2.538239 3.736048 2.531285 1.330019 4.033738 15 H 3.524516 4.550823 2.821842 2.126229 4.658948 16 H 2.853948 4.277571 3.527725 2.126582 4.716727 17 C 1.330057 2.532705 3.723490 2.532596 3.515500 18 H 2.125719 3.529108 4.261591 2.842249 4.398314 19 H 2.127458 2.822932 4.541285 3.521925 3.876332 6 7 8 9 10 6 H 0.000000 7 C 2.186280 0.000000 8 H 2.692828 1.077187 0.000000 9 H 4.315970 2.217316 2.562029 0.000000 10 H 2.540103 3.344885 4.346459 4.550091 0.000000 11 S 3.445563 2.543121 3.493439 2.549447 2.525600 12 O 3.742323 3.009787 3.699694 3.132049 3.289732 13 O 4.709520 3.813371 4.769737 3.210232 3.148503 14 C 4.956399 3.472636 4.029580 2.755712 4.680511 15 H 5.600179 3.818596 4.150863 2.616495 5.564681 16 H 5.549985 4.355267 4.935446 3.832405 5.078919 17 C 4.077426 4.069208 5.005384 4.649270 2.761452 18 H 4.988120 4.748595 5.599205 5.043495 3.839271 19 H 4.219974 4.705847 5.661375 5.535439 2.613164 11 12 13 14 15 11 S 0.000000 12 O 1.441031 0.000000 13 O 1.438869 2.447408 0.000000 14 C 3.795479 5.053398 3.874818 0.000000 15 H 4.306740 5.402838 4.403912 1.080725 0.000000 16 H 4.591587 5.935796 4.499318 1.081223 1.804260 17 C 3.738598 5.086998 3.755985 3.112301 4.190933 18 H 4.537195 5.942565 4.386161 2.935773 3.984549 19 H 4.236704 5.469610 4.251114 4.192122 5.269497 16 17 18 19 16 H 0.000000 17 C 2.942427 0.000000 18 H 2.400519 1.081479 0.000000 19 H 3.990959 1.081738 1.806151 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 1.254726 -0.531064 0.521215 2 6 0 -0.131988 -0.531494 1.148923 3 6 0 -0.132514 1.094232 -0.631077 4 6 0 1.259282 0.486812 -0.576913 5 6 0 -0.375732 0.867165 1.681927 6 1 0 -0.512708 1.031256 2.736015 7 6 0 -0.364274 1.783836 0.688722 8 1 0 -0.506244 2.849862 0.750076 9 1 0 -0.336520 1.686516 -1.526283 10 1 0 -0.322016 -1.347161 1.864871 11 16 0 -1.154707 -0.409393 -0.327360 12 8 0 -2.552325 -0.083467 -0.196959 13 8 0 -0.828567 -1.472845 -1.240074 14 6 0 2.279666 0.838009 -1.354363 15 1 0 2.208384 1.590733 -2.126562 16 1 0 3.263872 0.396414 -1.281043 17 6 0 2.261360 -1.318439 0.889699 18 1 0 3.231307 -1.305521 0.411542 19 1 0 2.193197 -2.035651 1.696618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6110373 1.0072160 0.9691293 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 352.1842245306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995860 -0.090457 -0.007656 -0.004727 Ang= -10.43 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) = -0.205998097761E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9994 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 0.000094751 -0.001460333 -0.000977813 2 6 0.003082040 0.016495538 -0.002805042 3 6 0.001543524 -0.004479027 0.004594392 4 6 0.002180298 0.001895446 -0.000323096 5 6 -0.003662687 0.004755469 0.001585025 6 1 0.000568007 0.000492088 0.000095476 7 6 -0.000181600 0.000892944 -0.003917341 8 1 0.000005714 0.000105971 -0.000951827 9 1 0.001284408 -0.001142321 0.001248263 10 1 -0.001002737 -0.001043895 0.001468255 11 16 -0.002179411 -0.023349774 0.005052205 12 8 -0.002069093 0.008797342 -0.001116955 13 8 0.000508298 -0.002530020 -0.003152156 14 6 -0.000299806 0.000084842 -0.000737612 15 1 0.000121728 -0.000033635 0.000021624 16 1 0.000034637 -0.000162625 -0.000265887 17 6 0.000007549 0.001201640 -0.000064560 18 1 -0.000065233 0.000044459 0.000088055 19 1 0.000029614 -0.000564111 0.000158993 ------------------------------------------------------------------- Cartesian Forces: Max 0.023349774 RMS 0.004367163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014473909 RMS 0.004530007 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 1.20D-03 DEPred=-1.96D-03 R=-6.09D-01 Trust test=-6.09D-01 RLast= 3.59D-01 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61384. Iteration 1 RMS(Cart)= 0.03277036 RMS(Int)= 0.00103622 Iteration 2 RMS(Cart)= 0.00115556 RMS(Int)= 0.00015462 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00015462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87648 0.00465 -0.00110 0.00000 -0.00106 2.87542 R2 2.82953 0.00826 0.00032 0.00000 0.00034 2.82987 R3 2.51344 0.00000 -0.00219 0.00000 -0.00219 2.51125 R4 2.86575 -0.00196 -0.00385 0.00000 -0.00386 2.86189 R5 2.08214 -0.00188 -0.00313 0.00000 -0.00313 2.07900 R6 2.87151 -0.00105 0.00006 0.00000 0.00002 2.87153 R7 2.84787 0.00789 0.00158 0.00000 0.00158 2.84946 R8 2.06475 0.00196 -0.00534 0.00000 -0.00534 2.05940 R9 3.48346 -0.00263 0.00428 0.00000 0.00428 3.48775 R10 2.51337 -0.00026 0.00103 0.00000 0.00103 2.51440 R11 2.03248 0.00054 0.00129 0.00000 0.00129 2.03377 R12 2.55419 0.00364 -0.00338 0.00000 -0.00339 2.55080 R13 2.03559 -0.00087 0.00226 0.00000 0.00226 2.03785 R14 2.72315 -0.00075 -0.00109 0.00000 -0.00109 2.72206 R15 2.71907 0.00366 -0.00092 0.00000 -0.00092 2.71814 R16 2.04227 0.00005 -0.00002 0.00000 -0.00002 2.04225 R17 2.04322 0.00007 0.00028 0.00000 0.00028 2.04350 R18 2.04370 0.00005 -0.00076 0.00000 -0.00076 2.04294 R19 2.04419 -0.00046 -0.00006 0.00000 -0.00006 2.04413 A1 1.88115 0.00611 0.00585 0.00000 0.00598 1.88714 A2 2.18349 -0.00325 0.00678 0.00000 0.00673 2.19022 A3 2.21844 -0.00280 -0.01284 0.00000 -0.01289 2.20555 A4 1.86618 -0.00386 0.00595 0.00000 0.00600 1.87218 A5 2.01008 0.00212 -0.00861 0.00000 -0.00867 2.00141 A6 2.01160 0.00272 -0.00501 0.00000 -0.00501 2.00659 A7 1.86770 -0.00820 -0.00924 0.00000 -0.00923 1.85847 A8 2.00084 0.00840 0.00086 0.00000 0.00088 2.00172 A9 1.74769 -0.00657 -0.01027 0.00000 -0.01030 1.73738 A10 2.02725 -0.00084 -0.00520 0.00000 -0.00516 2.02209 A11 1.71498 0.01341 0.00652 0.00000 0.00658 1.72156 A12 2.06420 -0.00697 0.01588 0.00000 0.01587 2.08007 A13 1.87035 0.00176 0.00870 0.00000 0.00874 1.87909 A14 2.22753 -0.00214 -0.00244 0.00000 -0.00246 2.22508 A15 2.18500 0.00033 -0.00621 0.00000 -0.00623 2.17877 A16 2.10092 0.00103 0.01322 0.00000 0.01321 2.11413 A17 1.94537 -0.00152 0.00373 0.00000 0.00375 1.94912 A18 2.23671 0.00049 -0.01686 0.00000 -0.01687 2.21984 A19 1.91187 0.01106 0.01339 0.00000 0.01341 1.92528 A20 2.12116 -0.00512 -0.00515 0.00000 -0.00516 2.11600 A21 2.25004 -0.00590 -0.00824 0.00000 -0.00826 2.24178 A22 1.94791 0.00127 0.02041 0.00000 0.02109 1.96899 A23 1.95268 0.00521 0.02193 0.00000 0.02261 1.97528 A24 2.03130 0.00077 0.02222 0.00000 0.02318 2.05448 A25 2.15433 -0.00007 0.00027 0.00000 0.00027 2.15460 A26 2.15420 -0.00007 0.00063 0.00000 0.00063 2.15483 A27 1.97464 0.00015 -0.00089 0.00000 -0.00089 1.97375 A28 2.15223 -0.00009 0.00123 0.00000 0.00125 2.15348 A29 2.15492 0.00013 -0.00192 0.00000 -0.00191 2.15301 A30 1.97604 -0.00004 0.00060 0.00000 0.00061 1.97665 D1 -1.04450 0.00459 0.02932 0.00000 0.02934 -1.01516 D2 2.97891 0.00256 0.03769 0.00000 0.03772 3.01664 D3 2.11147 0.00017 0.03931 0.00000 0.03928 2.15076 D4 -0.14830 -0.00185 0.04768 0.00000 0.04767 -0.10064 D5 -0.01327 -0.00683 -0.02730 0.00000 -0.02726 -0.04053 D6 3.10314 -0.00897 -0.02522 0.00000 -0.02519 3.07795 D7 3.11357 -0.00230 -0.03710 0.00000 -0.03711 3.07647 D8 -0.05320 -0.00444 -0.03503 0.00000 -0.03503 -0.08824 D9 3.12269 0.00276 -0.01476 0.00000 -0.01477 3.10792 D10 -0.01877 0.00297 -0.02690 0.00000 -0.02692 -0.04568 D11 -0.00174 -0.00258 -0.00324 0.00000 -0.00323 -0.00497 D12 3.13999 -0.00237 -0.01538 0.00000 -0.01537 3.12462 D13 -2.03962 -0.00312 -0.01636 0.00000 -0.01628 -2.05590 D14 1.08280 -0.00279 -0.01040 0.00000 -0.01036 1.07244 D15 0.21928 -0.00144 -0.02680 0.00000 -0.02676 0.19253 D16 -2.94148 -0.00110 -0.02084 0.00000 -0.02084 -2.96232 D17 1.09560 -0.00439 0.00267 0.00000 0.00268 1.09828 D18 -2.02158 -0.00227 0.00060 0.00000 0.00061 -2.02097 D19 -2.91257 -0.00596 -0.01146 0.00000 -0.01144 -2.92401 D20 0.25343 -0.00383 -0.01353 0.00000 -0.01351 0.23992 D21 -0.68404 -0.01447 0.00138 0.00000 0.00140 -0.68264 D22 2.48196 -0.01235 -0.00068 0.00000 -0.00066 2.48130 D23 -1.12644 0.00474 0.01548 0.00000 0.01547 -1.11097 D24 2.03003 0.00226 0.01569 0.00000 0.01570 2.04573 D25 2.89672 0.00118 0.02637 0.00000 0.02640 2.92312 D26 -0.23000 -0.00130 0.02657 0.00000 0.02662 -0.20337 D27 0.67682 0.00058 0.00469 0.00000 0.00468 0.68150 D28 -2.44990 -0.00190 0.00489 0.00000 0.00490 -2.44499 D29 3.04245 -0.01019 -0.10230 0.00000 -0.10209 2.94036 D30 -0.93013 -0.00326 -0.02501 0.00000 -0.02521 -0.95534 D31 1.13930 -0.00348 -0.09199 0.00000 -0.09183 1.04747 D32 -2.83327 0.00346 -0.01470 0.00000 -0.01495 -2.84823 D33 -1.05488 -0.00875 -0.09986 0.00000 -0.09961 -1.15449 D34 1.25573 -0.00181 -0.02257 0.00000 -0.02273 1.23300 D35 -3.13381 0.00121 -0.00241 0.00000 -0.00242 -3.13623 D36 0.01260 0.00150 -0.00386 0.00000 -0.00387 0.00873 D37 -0.02167 -0.00129 0.00020 0.00000 0.00020 -0.02147 D38 3.12475 -0.00101 -0.00126 0.00000 -0.00125 3.12349 D39 0.01609 -0.00343 -0.00593 0.00000 -0.00590 0.01019 D40 3.14139 -0.00069 -0.00610 0.00000 -0.00609 3.13530 D41 3.13665 -0.00306 0.00082 0.00000 0.00090 3.13755 D42 -0.02124 -0.00032 0.00065 0.00000 0.00070 -0.02053 Item Value Threshold Converged? Maximum Force 0.014474 0.000450 NO RMS Force 0.004530 0.000300 NO Maximum Displacement 0.133771 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-8.049748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292622 0.395251 -0.564210 2 6 0 0.057733 1.061661 -0.782686 3 6 0 0.230098 -0.371870 1.175138 4 6 0 -1.197358 -0.459605 0.661621 5 6 0 0.371840 1.860652 0.464913 6 1 0 0.486210 2.930096 0.426635 7 6 0 0.460391 1.069149 1.554732 8 1 0 0.676057 1.351674 2.572856 9 1 0 0.486930 -1.110259 1.934388 10 1 0 0.146995 1.619961 -1.726447 11 16 0 1.135179 -0.382873 -0.433302 12 8 0 2.528086 -0.043813 -0.292739 13 8 0 0.801393 -1.509453 -1.262966 14 6 0 -2.171205 -1.158561 1.239104 15 1 0 -2.029832 -1.753074 2.130455 16 1 0 -3.184526 -1.192467 0.863074 17 6 0 -2.356269 0.531646 -1.349076 18 1 0 -3.291748 0.017542 -1.177877 19 1 0 -2.376069 1.176611 -2.217245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521609 0.000000 3 C 2.435669 2.432652 0.000000 4 C 1.497503 2.444489 1.519549 0.000000 5 C 2.444776 1.514449 2.347055 2.807965 0.000000 6 H 3.251377 2.266517 3.395413 3.792056 1.076223 7 C 2.831451 2.371859 1.507867 2.425463 1.349824 8 H 3.825131 3.424338 2.263426 3.231599 2.189755 9 H 3.417069 3.504845 1.089790 2.209098 3.316462 10 H 2.218830 1.100160 3.520440 3.440167 2.215976 11 S 2.552808 1.835657 1.845636 2.577881 2.534341 12 O 3.855422 2.750411 2.746458 3.868154 2.974966 13 O 2.915657 2.719251 2.750423 2.966685 3.811521 14 C 2.537357 3.739677 2.527693 1.330565 4.022698 15 H 3.524202 4.557088 2.815607 2.126864 4.647696 16 H 2.852594 4.278068 3.525680 2.127559 4.704020 17 C 1.328896 2.535571 3.725224 2.523600 3.535448 18 H 2.125031 3.530635 4.253437 2.828055 4.417883 19 H 2.125301 2.827466 4.549523 3.514887 3.900370 6 7 8 9 10 6 H 0.000000 7 C 2.176326 0.000000 8 H 2.670903 1.078382 0.000000 9 H 4.312516 2.212388 2.550397 0.000000 10 H 2.543085 3.341819 4.340034 4.579451 0.000000 11 S 3.483736 2.552643 3.500919 2.560326 2.580713 12 O 3.678436 2.987842 3.686330 3.203704 3.239330 13 O 4.760639 3.834696 4.786992 3.237486 3.230524 14 C 4.943589 3.462313 4.023317 2.747988 4.678539 15 H 5.582612 3.807573 4.142103 2.604947 5.567013 16 H 5.537175 4.344965 4.929514 3.825449 5.070937 17 C 4.121335 4.081004 5.024838 4.643358 2.755571 18 H 5.032931 4.759368 5.620621 5.023598 3.833227 19 H 4.272874 4.720686 5.682534 5.537381 2.608312 11 12 13 14 15 11 S 0.000000 12 O 1.440455 0.000000 13 O 1.438380 2.463921 0.000000 14 C 3.785605 5.066808 3.901259 0.000000 15 H 4.297394 5.437652 4.426115 1.080712 0.000000 16 H 4.582126 5.940475 4.528585 1.081373 1.803844 17 C 3.723600 5.030301 3.760895 3.096728 4.175361 18 H 4.506929 5.887079 4.369527 2.912152 3.958860 19 H 4.235954 5.407762 4.268706 4.176283 5.254087 16 17 18 19 16 H 0.000000 17 C 2.924412 0.000000 18 H 2.375100 1.081079 0.000000 19 H 3.969194 1.081707 1.806155 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 1.235389 -0.467785 0.604033 2 6 0 -0.150434 -0.366485 1.224133 3 6 0 -0.115882 1.013284 -0.779074 4 6 0 1.268149 0.409441 -0.609194 5 6 0 -0.391383 1.092639 1.550404 6 1 0 -0.545518 1.417892 2.564657 7 6 0 -0.365007 1.862354 0.441860 8 1 0 -0.508293 2.928192 0.362084 9 1 0 -0.285411 1.500128 -1.739222 10 1 0 -0.334174 -1.064500 2.054415 11 16 0 -1.145689 -0.446726 -0.316213 12 8 0 -2.533839 -0.113030 -0.124907 13 8 0 -0.840357 -1.622067 -1.087111 14 6 0 2.308720 0.659455 -1.399832 15 1 0 2.259772 1.310900 -2.260740 16 1 0 3.289310 0.229369 -1.248716 17 6 0 2.227524 -1.229628 1.052615 18 1 0 3.190982 -1.298476 0.567083 19 1 0 2.155463 -1.834769 1.946315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5971056 1.0125035 0.9674168 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 351.9297924184 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.028328 -0.003093 -0.001679 Ang= -3.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998048 0.062206 0.004586 0.002990 Ang= 7.16 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) = -0.225189180512E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9993 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 0.001419470 -0.000940870 0.001174121 2 6 0.000109716 0.005243770 0.001697010 3 6 0.001472051 -0.002329526 -0.000089643 4 6 0.001063210 0.000027131 -0.000224866 5 6 -0.003058494 0.002579308 -0.000512730 6 1 0.000527772 0.000344984 -0.001329427 7 6 0.001048477 -0.000660039 -0.001208481 8 1 -0.000211685 -0.000282398 -0.001187429 9 1 0.002114221 -0.002342445 0.001469737 10 1 0.001788229 -0.003110846 0.001304259 11 16 -0.003744364 0.000072491 -0.000251270 12 8 -0.000948345 0.001075181 0.001028425 13 8 0.000078266 -0.001491452 0.000649822 14 6 -0.000178441 0.000159575 -0.000803572 15 1 0.000091742 0.000031873 0.000063163 16 1 0.000085444 -0.000095544 -0.000263592 17 6 -0.001456545 0.002658370 -0.001166277 18 1 -0.000281949 -0.000051622 0.000005911 19 1 0.000081224 -0.000887942 -0.000355161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243770 RMS 0.001482756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003504412 RMS 0.001311856 Search for a local minimum. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00739 0.01233 0.01249 0.01424 Eigenvalues --- 0.01761 0.02196 0.02771 0.02929 0.02991 Eigenvalues --- 0.02994 0.03137 0.04298 0.05175 0.05703 Eigenvalues --- 0.08854 0.10528 0.11120 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.19198 Eigenvalues --- 0.19957 0.22847 0.23719 0.24988 0.25031 Eigenvalues --- 0.26763 0.27968 0.28182 0.28820 0.30694 Eigenvalues --- 0.32224 0.34612 0.35261 0.35723 0.35899 Eigenvalues --- 0.35920 0.35986 0.36041 0.36580 0.38115 Eigenvalues --- 0.51543 0.58326 0.59154 0.90183 1.03874 Eigenvalues --- 1.05714 RFO step: Lambda=-1.82825499D-03 EMin= 5.68261643D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.05469791 RMS(Int)= 0.00258181 Iteration 2 RMS(Cart)= 0.00258743 RMS(Int)= 0.00026798 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00026793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87542 0.00033 0.00000 0.00343 0.00347 2.87889 R2 2.82987 0.00151 0.00000 0.00627 0.00630 2.83617 R3 2.51125 0.00240 0.00000 0.00497 0.00497 2.51622 R4 2.86189 -0.00267 0.00000 -0.00581 -0.00586 2.85603 R5 2.07900 -0.00255 0.00000 -0.00109 -0.00109 2.07791 R6 2.87153 -0.00008 0.00000 -0.00034 -0.00036 2.87117 R7 2.84946 0.00173 0.00000 0.00850 0.00853 2.85799 R8 2.05940 0.00311 0.00000 0.01199 0.01199 2.07139 R9 3.48775 -0.00350 0.00000 -0.01358 -0.01358 3.47417 R10 2.51440 -0.00049 0.00000 -0.00172 -0.00172 2.51269 R11 2.03377 0.00045 0.00000 -0.00058 -0.00058 2.03319 R12 2.55080 0.00126 0.00000 0.00491 0.00489 2.55568 R13 2.03785 -0.00124 0.00000 -0.00487 -0.00487 2.03298 R14 2.72206 -0.00056 0.00000 0.00073 0.00073 2.72280 R15 2.71814 0.00078 0.00000 0.00176 0.00176 2.71990 R16 2.04225 0.00005 0.00000 0.00012 0.00012 2.04237 R17 2.04350 0.00001 0.00000 -0.00028 -0.00028 2.04322 R18 2.04294 0.00027 0.00000 0.00133 0.00133 2.04427 R19 2.04413 -0.00025 0.00000 -0.00047 -0.00047 2.04366 A1 1.88714 0.00078 0.00000 -0.00362 -0.00381 1.88333 A2 2.19022 -0.00160 0.00000 -0.01240 -0.01242 2.17780 A3 2.20555 0.00082 0.00000 0.01653 0.01651 2.22206 A4 1.87218 0.00019 0.00000 -0.00992 -0.01034 1.86184 A5 2.00141 0.00050 0.00000 0.02115 0.02112 2.02253 A6 2.00659 0.00007 0.00000 0.01869 0.01863 2.02522 A7 1.85847 -0.00094 0.00000 0.00879 0.00881 1.86728 A8 2.00172 0.00235 0.00000 0.01633 0.01613 2.01785 A9 1.73738 -0.00329 0.00000 -0.01133 -0.01147 1.72591 A10 2.02209 -0.00001 0.00000 0.00252 0.00230 2.02439 A11 1.72156 0.00103 0.00000 0.00826 0.00832 1.72987 A12 2.08007 0.00020 0.00000 -0.02540 -0.02532 2.05476 A13 1.87909 -0.00075 0.00000 -0.01231 -0.01249 1.86660 A14 2.22508 -0.00066 0.00000 0.00127 0.00136 2.22643 A15 2.17877 0.00141 0.00000 0.01115 0.01124 2.19001 A16 2.11413 -0.00032 0.00000 -0.01338 -0.01339 2.10075 A17 1.94912 -0.00181 0.00000 -0.01710 -0.01726 1.93186 A18 2.21984 0.00215 0.00000 0.03074 0.03072 2.25056 A19 1.92528 0.00213 0.00000 0.00069 0.00064 1.92592 A20 2.11600 -0.00100 0.00000 -0.00155 -0.00156 2.11445 A21 2.24178 -0.00114 0.00000 0.00104 0.00103 2.24281 A22 1.96899 -0.00213 0.00000 -0.02429 -0.02531 1.94369 A23 1.97528 -0.00117 0.00000 -0.02180 -0.02282 1.95246 A24 2.05448 0.00180 0.00000 -0.01578 -0.01737 2.03711 A25 2.15460 -0.00002 0.00000 -0.00047 -0.00048 2.15412 A26 2.15483 -0.00015 0.00000 -0.00131 -0.00131 2.15352 A27 1.97375 0.00018 0.00000 0.00176 0.00176 1.97551 A28 2.15348 -0.00004 0.00000 -0.00164 -0.00173 2.15175 A29 2.15301 0.00025 0.00000 0.00328 0.00319 2.15619 A30 1.97665 -0.00021 0.00000 -0.00140 -0.00149 1.97516 D1 -1.01516 -0.00102 0.00000 -0.04525 -0.04537 -1.06053 D2 3.01664 -0.00167 0.00000 -0.07833 -0.07848 2.93816 D3 2.15076 -0.00116 0.00000 -0.06747 -0.06735 2.08340 D4 -0.10064 -0.00181 0.00000 -0.10056 -0.10046 -0.20109 D5 -0.04053 -0.00115 0.00000 0.02895 0.02880 -0.01173 D6 3.07795 -0.00088 0.00000 0.03453 0.03439 3.11234 D7 3.07647 -0.00105 0.00000 0.05091 0.05098 3.12744 D8 -0.08824 -0.00078 0.00000 0.05649 0.05656 -0.03167 D9 3.10792 0.00012 0.00000 0.02681 0.02684 3.13475 D10 -0.04568 0.00085 0.00000 0.05359 0.05362 0.00793 D11 -0.00497 -0.00003 0.00000 0.00096 0.00093 -0.00404 D12 3.12462 0.00069 0.00000 0.02774 0.02771 -3.13086 D13 -2.05590 -0.00074 0.00000 0.01273 0.01295 -2.04295 D14 1.07244 0.00123 0.00000 0.03279 0.03254 1.10498 D15 0.19253 0.00016 0.00000 0.04728 0.04752 0.24004 D16 -2.96232 0.00213 0.00000 0.06734 0.06711 -2.89521 D17 1.09828 -0.00104 0.00000 -0.01573 -0.01581 1.08247 D18 -2.02097 -0.00127 0.00000 -0.02098 -0.02110 -2.04207 D19 -2.92401 -0.00005 0.00000 0.00749 0.00772 -2.91629 D20 0.23992 -0.00028 0.00000 0.00225 0.00243 0.24236 D21 -0.68264 -0.00081 0.00000 -0.02279 -0.02281 -0.70545 D22 2.48130 -0.00104 0.00000 -0.02804 -0.02809 2.45320 D23 -1.11097 0.00098 0.00000 0.00181 0.00194 -1.10903 D24 2.04573 0.00127 0.00000 -0.01019 -0.01005 2.03568 D25 2.92312 -0.00139 0.00000 -0.02978 -0.02972 2.89340 D26 -0.20337 -0.00110 0.00000 -0.04178 -0.04171 -0.24508 D27 0.68150 -0.00239 0.00000 -0.00552 -0.00548 0.67602 D28 -2.44499 -0.00210 0.00000 -0.01753 -0.01746 -2.46246 D29 2.94036 -0.00119 0.00000 -0.05229 -0.05276 2.88760 D30 -0.95534 -0.00198 0.00000 -0.12577 -0.12549 -1.08083 D31 1.04747 0.00026 0.00000 -0.06083 -0.06124 0.98623 D32 -2.84823 -0.00053 0.00000 -0.13432 -0.13397 -2.98219 D33 -1.15449 -0.00068 0.00000 -0.05557 -0.05583 -1.21032 D34 1.23300 -0.00146 0.00000 -0.12905 -0.12856 1.10444 D35 -3.13623 -0.00011 0.00000 -0.00147 -0.00150 -3.13773 D36 0.00873 0.00007 0.00000 0.00478 0.00474 0.01347 D37 -0.02147 0.00017 0.00000 0.00470 0.00474 -0.01673 D38 3.12349 0.00035 0.00000 0.01095 0.01098 3.13448 D39 0.01019 -0.00164 0.00000 -0.01854 -0.01850 -0.00831 D40 3.13530 -0.00195 0.00000 -0.00547 -0.00542 3.12988 D41 3.13755 0.00045 0.00000 0.00257 0.00277 3.14032 D42 -0.02053 0.00014 0.00000 0.01564 0.01585 -0.00468 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.206350 0.001800 NO RMS Displacement 0.054712 0.001200 NO Predicted change in Energy=-1.016254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299357 0.399281 -0.553877 2 6 0 0.061684 1.046259 -0.777202 3 6 0 0.226993 -0.367576 1.170243 4 6 0 -1.201558 -0.472797 0.663670 5 6 0 0.357362 1.870607 0.454540 6 1 0 0.465054 2.938608 0.381246 7 6 0 0.456934 1.079071 1.546588 8 1 0 0.668559 1.362915 2.562466 9 1 0 0.519806 -1.111383 1.920258 10 1 0 0.198942 1.554554 -1.742542 11 16 0 1.103754 -0.391056 -0.445505 12 8 0 2.473905 0.032130 -0.305423 13 8 0 0.875608 -1.618649 -1.161454 14 6 0 -2.168440 -1.192420 1.225157 15 1 0 -2.023507 -1.797647 2.108770 16 1 0 -3.177219 -1.237944 0.838710 17 6 0 -2.367815 0.592518 -1.324605 18 1 0 -3.322199 0.115209 -1.146911 19 1 0 -2.367224 1.230590 -2.197766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523445 0.000000 3 C 2.427016 2.412219 0.000000 4 C 1.500835 2.445286 1.519357 0.000000 5 C 2.434424 1.511345 2.353443 2.822323 0.000000 6 H 3.230445 2.255148 3.407351 3.807235 1.075916 7 C 2.821103 2.357392 1.512381 2.436891 1.352409 8 H 3.809577 3.409098 2.264479 3.236140 2.190421 9 H 3.422397 3.484477 1.096134 2.224837 3.326707 10 H 2.234385 1.099584 3.489941 3.444039 2.225344 11 S 2.532058 1.806047 1.838451 2.559572 2.546036 12 O 3.799214 2.658917 2.717714 3.834465 2.904702 13 O 3.028475 2.812802 2.724462 2.993104 3.880067 14 C 2.540429 3.740933 2.534065 1.329656 4.044213 15 H 3.527120 4.556825 2.826779 2.125827 4.675585 16 H 2.854150 4.280099 3.529322 2.125871 4.722704 17 C 1.331527 2.531402 3.725463 2.539348 3.496492 18 H 2.127035 3.529052 4.266035 2.849750 4.380095 19 H 2.129269 2.819854 4.541761 3.528190 3.855868 6 7 8 9 10 6 H 0.000000 7 C 2.194530 0.000000 8 H 2.698507 1.075807 0.000000 9 H 4.332895 2.222987 2.560607 0.000000 10 H 2.548900 3.333319 4.334784 4.541616 0.000000 11 S 3.489715 2.558922 3.509088 2.541004 2.507267 12 O 3.599251 2.931586 3.640748 3.174867 3.091688 13 O 4.828774 3.845318 4.774952 3.143384 3.296173 14 C 4.971204 3.486486 4.045577 2.777841 4.685894 15 H 5.622222 3.839810 4.176387 2.641010 5.568584 16 H 5.560486 4.367691 4.952354 3.854057 5.085211 17 C 4.054529 4.057054 4.992234 4.665916 2.772801 18 H 4.964889 4.739812 5.589490 5.066859 3.850315 19 H 4.194094 4.692442 5.647415 5.547784 2.626288 11 12 13 14 15 11 S 0.000000 12 O 1.440841 0.000000 13 O 1.439311 2.452022 0.000000 14 C 3.760392 5.039203 3.891505 0.000000 15 H 4.275813 5.422464 4.373931 1.080776 0.000000 16 H 4.548973 5.904010 4.535526 1.081225 1.804819 17 C 3.713761 4.979459 3.928825 3.118820 4.197559 18 H 4.509693 5.857459 4.541813 2.944106 3.993129 19 H 4.212819 5.334210 4.439377 4.198440 5.275852 16 17 18 19 16 H 0.000000 17 C 2.947144 0.000000 18 H 2.407225 1.081781 0.000000 19 H 3.996241 1.081456 1.805644 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 1.235642 0.107683 0.757115 2 6 0 -0.157626 0.614246 1.107953 3 6 0 -0.115889 0.147773 -1.258365 4 6 0 1.266922 -0.173244 -0.716861 5 6 0 -0.371385 1.881450 0.312551 6 1 0 -0.515820 2.821488 0.815603 7 6 0 -0.354864 1.621102 -1.014460 8 1 0 -0.487579 2.306329 -1.833124 9 1 0 -0.322262 -0.210710 -2.273456 10 1 0 -0.391051 0.672690 2.180884 11 16 0 -1.125662 -0.542197 0.114297 12 8 0 -2.490652 -0.086527 0.042239 13 8 0 -0.923668 -1.958861 0.268815 14 6 0 2.298448 -0.600454 -1.438964 15 1 0 2.246688 -0.778521 -2.503713 16 1 0 3.271654 -0.813045 -1.018577 17 6 0 2.228727 -0.049637 1.630039 18 1 0 3.208187 -0.417473 1.355075 19 1 0 2.135486 0.163986 2.686078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5859832 1.0149821 0.9739754 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 352.0867224859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922230 0.386603 -0.001515 0.005187 Ang= 45.49 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) = -0.209076579233E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9994 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 -0.004002488 0.001222971 -0.001313883 2 6 -0.008615669 0.001859200 -0.011873767 3 6 0.000412940 -0.003433931 0.004126887 4 6 0.001718165 0.003424423 -0.000688886 5 6 0.000511631 -0.001645239 0.001500096 6 1 0.000456615 -0.000187143 0.000718960 7 6 -0.001575957 -0.000304093 -0.003713031 8 1 0.000149829 -0.000070267 -0.000242218 9 1 -0.000503000 0.000428463 0.000348577 10 1 -0.001878532 0.001471523 0.001431158 11 16 0.014544346 -0.005838845 0.015603243 12 8 0.003998204 -0.000218192 -0.002124803 13 8 -0.006164323 0.004306754 -0.004381905 14 6 -0.000371505 -0.000083612 -0.001150076 15 1 0.000152606 0.000038760 0.000203689 16 1 -0.000140100 -0.000049638 -0.000073440 17 6 0.001359359 -0.001249233 0.000918670 18 1 -0.000038915 0.000109137 0.000130724 19 1 -0.000013207 0.000218962 0.000580005 ------------------------------------------------------------------- Cartesian Forces: Max 0.015603243 RMS 0.003983313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012480244 RMS 0.004038074 Search for a local minimum. Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 DE= 1.61D-03 DEPred=-1.02D-03 R=-1.59D+00 Trust test=-1.59D+00 RLast= 3.39D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73180. Iteration 1 RMS(Cart)= 0.03986469 RMS(Int)= 0.00135900 Iteration 2 RMS(Cart)= 0.00140083 RMS(Int)= 0.00005267 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00005266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87889 -0.00190 -0.00254 0.00000 -0.00255 2.87635 R2 2.83617 0.00239 -0.00461 0.00000 -0.00461 2.83155 R3 2.51622 -0.00213 -0.00364 0.00000 -0.00364 2.51258 R4 2.85603 0.00539 0.00429 0.00000 0.00430 2.86033 R5 2.07791 -0.00081 0.00080 0.00000 0.00080 2.07871 R6 2.87117 0.00474 0.00026 0.00000 0.00027 2.87144 R7 2.85799 -0.00185 -0.00624 0.00000 -0.00625 2.85174 R8 2.07139 -0.00019 -0.00877 0.00000 -0.00877 2.06262 R9 3.47417 -0.00207 0.00994 0.00000 0.00994 3.48410 R10 2.51269 -0.00012 0.00126 0.00000 0.00126 2.51394 R11 2.03319 -0.00019 0.00042 0.00000 0.00042 2.03361 R12 2.55568 0.00592 -0.00358 0.00000 -0.00357 2.55211 R13 2.03298 -0.00022 0.00356 0.00000 0.00356 2.03654 R14 2.72280 0.00353 -0.00053 0.00000 -0.00053 2.72226 R15 2.71990 -0.00052 -0.00129 0.00000 -0.00129 2.71862 R16 2.04237 0.00017 -0.00009 0.00000 -0.00009 2.04228 R17 2.04322 0.00016 0.00020 0.00000 0.00020 2.04342 R18 2.04427 0.00001 -0.00097 0.00000 -0.00097 2.04330 R19 2.04366 -0.00034 0.00035 0.00000 0.00035 2.04400 A1 1.88333 -0.00021 0.00279 0.00000 0.00282 1.88615 A2 2.17780 0.00104 0.00909 0.00000 0.00909 2.18689 A3 2.22206 -0.00082 -0.01208 0.00000 -0.01208 2.20998 A4 1.86184 -0.00373 0.00757 0.00000 0.00765 1.86949 A5 2.02253 0.00182 -0.01546 0.00000 -0.01545 2.00708 A6 2.02522 0.00258 -0.01363 0.00000 -0.01362 2.01159 A7 1.86728 -0.00750 -0.00645 0.00000 -0.00645 1.86083 A8 2.01785 -0.00076 -0.01180 0.00000 -0.01176 2.00608 A9 1.72591 0.01121 0.00840 0.00000 0.00843 1.73433 A10 2.02439 0.00701 -0.00168 0.00000 -0.00164 2.02275 A11 1.72987 -0.00439 -0.00609 0.00000 -0.00610 1.72378 A12 2.05476 -0.00597 0.01853 0.00000 0.01851 2.07327 A13 1.86660 0.00972 0.00914 0.00000 0.00918 1.87578 A14 2.22643 -0.00585 -0.00099 0.00000 -0.00101 2.22543 A15 2.19001 -0.00390 -0.00822 0.00000 -0.00824 2.18177 A16 2.10075 -0.00222 0.00980 0.00000 0.00980 2.11055 A17 1.93186 0.00607 0.01263 0.00000 0.01267 1.94452 A18 2.25056 -0.00381 -0.02248 0.00000 -0.02248 2.22808 A19 1.92592 0.00222 -0.00047 0.00000 -0.00046 1.92546 A20 2.11445 -0.00113 0.00114 0.00000 0.00114 2.11559 A21 2.24281 -0.00109 -0.00075 0.00000 -0.00075 2.24206 A22 1.94369 0.00666 0.01852 0.00000 0.01873 1.96242 A23 1.95246 0.00246 0.01670 0.00000 0.01691 1.96937 A24 2.03711 -0.00096 0.01271 0.00000 0.01301 2.05013 A25 2.15412 -0.00023 0.00035 0.00000 0.00035 2.15447 A26 2.15352 0.00013 0.00096 0.00000 0.00096 2.15448 A27 1.97551 0.00010 -0.00128 0.00000 -0.00128 1.97422 A28 2.15175 0.00004 0.00126 0.00000 0.00128 2.15303 A29 2.15619 -0.00014 -0.00233 0.00000 -0.00232 2.15388 A30 1.97516 0.00012 0.00109 0.00000 0.00111 1.97627 D1 -1.06053 0.00462 0.03320 0.00000 0.03323 -1.02730 D2 2.93816 0.00294 0.05743 0.00000 0.05746 2.99562 D3 2.08340 0.00363 0.04929 0.00000 0.04927 2.13267 D4 -0.20109 0.00195 0.07352 0.00000 0.07350 -0.12760 D5 -0.01173 0.00203 -0.02108 0.00000 -0.02105 -0.03278 D6 3.11234 0.00025 -0.02516 0.00000 -0.02513 3.08720 D7 3.12744 0.00306 -0.03730 0.00000 -0.03732 3.09012 D8 -0.03167 0.00128 -0.04139 0.00000 -0.04141 -0.07308 D9 3.13475 0.00074 -0.01964 0.00000 -0.01964 3.11511 D10 0.00793 0.00017 -0.03924 0.00000 -0.03924 -0.03131 D11 -0.00404 -0.00045 -0.00068 0.00000 -0.00067 -0.00471 D12 -3.13086 -0.00102 -0.02028 0.00000 -0.02027 3.13206 D13 -2.04295 0.00036 -0.00948 0.00000 -0.00952 -2.05247 D14 1.10498 -0.00552 -0.02381 0.00000 -0.02377 1.08122 D15 0.24004 0.00161 -0.03477 0.00000 -0.03482 0.20522 D16 -2.89521 -0.00427 -0.04911 0.00000 -0.04906 -2.94428 D17 1.08247 -0.00402 0.01157 0.00000 0.01159 1.09405 D18 -2.04207 -0.00227 0.01544 0.00000 0.01546 -2.02661 D19 -2.91629 -0.00171 -0.00565 0.00000 -0.00569 -2.92198 D20 0.24236 0.00004 -0.00178 0.00000 -0.00182 0.24054 D21 -0.70545 -0.00152 0.01669 0.00000 0.01670 -0.68875 D22 2.45320 0.00024 0.02056 0.00000 0.02057 2.47377 D23 -1.10903 0.00373 -0.00142 0.00000 -0.00145 -1.11047 D24 2.03568 0.00087 0.00735 0.00000 0.00733 2.04301 D25 2.89340 0.00580 0.02175 0.00000 0.02174 2.91513 D26 -0.24508 0.00294 0.03052 0.00000 0.03051 -0.21457 D27 0.67602 0.01248 0.00401 0.00000 0.00400 0.68002 D28 -2.46246 0.00962 0.01278 0.00000 0.01277 -2.44969 D29 2.88760 -0.00287 0.03861 0.00000 0.03870 2.92629 D30 -1.08083 0.00402 0.09183 0.00000 0.09178 -0.98905 D31 0.98623 0.00336 0.04481 0.00000 0.04489 1.03112 D32 -2.98219 0.01025 0.09804 0.00000 0.09797 -2.88422 D33 -1.21032 0.00126 0.04086 0.00000 0.04090 -1.16942 D34 1.10444 0.00816 0.09408 0.00000 0.09399 1.19843 D35 -3.13773 0.00108 0.00110 0.00000 0.00111 -3.13663 D36 0.01347 0.00102 -0.00347 0.00000 -0.00346 0.01001 D37 -0.01673 -0.00089 -0.00347 0.00000 -0.00348 -0.02020 D38 3.13448 -0.00094 -0.00804 0.00000 -0.00804 3.12643 D39 -0.00831 0.00612 0.01354 0.00000 0.01353 0.00522 D40 3.12988 0.00925 0.00397 0.00000 0.00396 3.13384 D41 3.14032 -0.00041 -0.00203 0.00000 -0.00207 3.13825 D42 -0.00468 0.00272 -0.01160 0.00000 -0.01164 -0.01632 Item Value Threshold Converged? Maximum Force 0.012480 0.000450 NO RMS Force 0.004038 0.000300 NO Maximum Displacement 0.147699 0.001800 NO RMS Displacement 0.040053 0.001200 NO Predicted change in Energy=-2.674939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294371 0.396391 -0.561410 2 6 0 0.058833 1.057708 -0.781133 3 6 0 0.229356 -0.370593 1.173924 4 6 0 -1.198398 -0.463089 0.662219 5 6 0 0.367950 1.863499 0.462329 6 1 0 0.480503 2.932677 0.414707 7 6 0 0.459447 1.071931 1.552720 8 1 0 0.673957 1.354785 2.570265 9 1 0 0.495861 -1.110522 1.930782 10 1 0 0.161037 1.602825 -1.731087 11 16 0 1.126911 -0.384787 -0.436497 12 8 0 2.514258 -0.023229 -0.295950 13 8 0 0.820220 -1.540490 -1.236465 14 6 0 -2.170372 -1.167712 1.235394 15 1 0 -2.028045 -1.765107 2.124685 16 1 0 -3.182487 -1.204852 0.856545 17 6 0 -2.359510 0.547980 -1.342653 18 1 0 -3.300196 0.043589 -1.169918 19 1 0 -2.373672 1.191264 -2.212095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522097 0.000000 3 C 2.433391 2.427214 0.000000 4 C 1.498394 2.444733 1.519500 0.000000 5 C 2.442081 1.513621 2.348775 2.811835 0.000000 6 H 3.245880 2.263482 3.398688 3.796209 1.076140 7 C 2.828742 2.368029 1.509074 2.428524 1.350520 8 H 3.821024 3.420307 2.263707 3.232804 2.189937 9 H 3.418587 3.499528 1.091491 2.213354 3.319265 10 H 2.223025 1.100005 3.512568 3.441508 2.218522 11 S 2.547243 1.827664 1.843709 2.573008 2.537460 12 O 3.840859 2.726341 2.738972 3.859453 2.956580 13 O 2.945964 2.745481 2.743675 2.973317 3.831134 14 C 2.538168 3.740084 2.529402 1.330322 4.028517 15 H 3.524976 4.557095 2.818594 2.126586 4.655212 16 H 2.852991 4.278705 3.526668 2.127107 4.709117 17 C 1.329602 2.534464 3.725475 2.527836 3.525278 18 H 2.125579 3.530251 4.257098 2.833903 4.408129 19 H 2.126376 2.825344 4.547557 3.518499 3.888564 6 7 8 9 10 6 H 0.000000 7 C 2.181259 0.000000 8 H 2.678357 1.077691 0.000000 9 H 4.318122 2.215256 2.553115 0.000000 10 H 2.544602 3.339803 4.338922 4.569863 0.000000 11 S 3.485393 2.554314 3.503127 2.555176 2.561148 12 O 3.657673 2.973080 3.674346 3.196008 3.200206 13 O 4.780272 3.838549 4.784893 3.212715 3.249554 14 C 4.951147 3.468811 4.029278 2.756018 4.680956 15 H 5.593390 3.816221 4.151275 2.614609 5.567946 16 H 5.543633 4.351101 4.935660 3.833161 5.075238 17 C 4.103751 4.074828 5.016351 4.649640 2.759843 18 H 5.015133 4.754489 5.612674 5.035510 3.837481 19 H 4.251932 4.713240 5.673248 5.540385 2.612565 11 12 13 14 15 11 S 0.000000 12 O 1.440558 0.000000 13 O 1.438630 2.460978 0.000000 14 C 3.778924 5.059705 3.897780 0.000000 15 H 4.291699 5.433795 4.411393 1.080729 0.000000 16 H 4.573333 5.931052 4.529349 1.081333 1.804106 17 C 3.721062 5.017517 3.805741 3.102531 4.181228 18 H 4.507848 5.880149 4.414925 2.920493 3.967891 19 H 4.229748 5.388734 4.314543 4.182257 5.259966 16 17 18 19 16 H 0.000000 17 C 2.930219 0.000000 18 H 2.383068 1.081268 0.000000 19 H 3.976444 1.081639 1.806028 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 1.235263 -0.417591 0.640300 2 6 0 -0.152727 -0.267183 1.246635 3 6 0 -0.115825 0.945711 -0.855482 4 6 0 1.267915 0.354877 -0.643215 5 6 0 -0.386601 1.212626 1.462315 6 1 0 -0.538428 1.610264 2.450703 7 6 0 -0.362595 1.890918 0.294732 8 1 0 -0.503060 2.946612 0.129815 9 1 0 -0.294986 1.351487 -1.852778 10 1 0 -0.350010 -0.905753 2.120317 11 16 0 -1.140308 -0.473927 -0.277273 12 8 0 -2.522981 -0.114695 -0.091863 13 8 0 -0.861078 -1.691323 -0.991161 14 6 0 2.306327 0.532306 -1.455604 15 1 0 2.256848 1.109181 -2.368152 16 1 0 3.284979 0.110332 -1.272686 17 6 0 2.227705 -1.133039 1.160909 18 1 0 3.195695 -1.237509 0.690568 19 1 0 2.149590 -1.665396 2.099225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5939149 1.0123628 0.9698182 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 351.9579727816 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999224 0.039368 -0.000707 0.001080 Ang= 4.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936743 -0.349994 0.001078 -0.003976 Ang= -40.98 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) = -0.227643955689E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9993 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 -0.000044297 -0.000389748 0.000507505 2 6 -0.001946178 0.004106136 -0.001943728 3 6 0.001233581 -0.002598906 0.001012632 4 6 0.001251044 0.000926328 -0.000368046 5 6 -0.002101033 0.001430025 0.000013511 6 1 0.000499799 0.000186155 -0.000776728 7 6 0.000343951 -0.000556148 -0.001912341 8 1 -0.000113616 -0.000222518 -0.000933060 9 1 0.001413923 -0.001583705 0.001146993 10 1 0.000790398 -0.001942180 0.001415546 11 16 0.000923742 -0.001568967 0.003839058 12 8 0.000233958 0.000755608 0.000209487 13 8 -0.001565175 0.000367616 -0.000554343 14 6 -0.000228119 0.000099305 -0.000894110 15 1 0.000109116 0.000033147 0.000099639 16 1 0.000025531 -0.000084244 -0.000213743 17 6 -0.000650467 0.001641845 -0.000586834 18 1 -0.000217610 -0.000006364 0.000041254 19 1 0.000041454 -0.000593387 -0.000102692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106136 RMS 0.001240510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247009 RMS 0.001008535 Search for a local minimum. Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.01154 0.01231 0.01356 0.01749 Eigenvalues --- 0.01764 0.02192 0.02723 0.02926 0.02991 Eigenvalues --- 0.02994 0.03081 0.04389 0.05740 0.06950 Eigenvalues --- 0.09880 0.10579 0.11933 0.15754 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16030 0.19193 Eigenvalues --- 0.20624 0.23533 0.24593 0.24914 0.25993 Eigenvalues --- 0.27635 0.28097 0.28240 0.30575 0.31618 Eigenvalues --- 0.34414 0.34814 0.35529 0.35740 0.35901 Eigenvalues --- 0.35919 0.35985 0.36114 0.37340 0.38017 Eigenvalues --- 0.51087 0.58307 0.59124 0.95208 1.04619 Eigenvalues --- 1.06266 RFO step: Lambda=-7.41663742D-04 EMin= 5.74932057D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.03204422 RMS(Int)= 0.00034795 Iteration 2 RMS(Cart)= 0.00045774 RMS(Int)= 0.00006153 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87635 -0.00026 0.00000 -0.00325 -0.00323 2.87312 R2 2.83155 0.00162 0.00000 0.00467 0.00465 2.83621 R3 2.51258 0.00116 0.00000 0.00301 0.00301 2.51559 R4 2.86033 -0.00049 0.00000 -0.00730 -0.00732 2.85301 R5 2.07871 -0.00211 0.00000 -0.00627 -0.00627 2.07244 R6 2.87144 0.00109 0.00000 0.00429 0.00426 2.87570 R7 2.85174 0.00067 0.00000 0.00616 0.00619 2.85793 R8 2.06262 0.00221 0.00000 0.00876 0.00876 2.07138 R9 3.48410 -0.00325 0.00000 -0.01487 -0.01486 3.46924 R10 2.51394 -0.00039 0.00000 -0.00095 -0.00095 2.51300 R11 2.03361 0.00027 0.00000 0.00063 0.00063 2.03425 R12 2.55211 0.00236 0.00000 0.00365 0.00366 2.55578 R13 2.03654 -0.00096 0.00000 -0.00359 -0.00359 2.03295 R14 2.72226 0.00044 0.00000 0.00023 0.00023 2.72249 R15 2.71862 0.00035 0.00000 0.00059 0.00059 2.71921 R16 2.04228 0.00008 0.00000 0.00023 0.00023 2.04252 R17 2.04342 0.00005 0.00000 0.00009 0.00009 2.04352 R18 2.04330 0.00020 0.00000 0.00079 0.00079 2.04409 R19 2.04400 -0.00027 0.00000 -0.00087 -0.00087 2.04314 A1 1.88615 0.00047 0.00000 -0.00136 -0.00149 1.88466 A2 2.18689 -0.00089 0.00000 -0.00510 -0.00508 2.18181 A3 2.20998 0.00043 0.00000 0.00671 0.00672 2.21670 A4 1.86949 -0.00088 0.00000 -0.00729 -0.00740 1.86209 A5 2.00708 0.00080 0.00000 0.01683 0.01672 2.02380 A6 2.01159 0.00069 0.00000 0.01632 0.01623 2.02783 A7 1.86083 -0.00247 0.00000 0.00117 0.00102 1.86185 A8 2.00608 0.00144 0.00000 0.01314 0.01308 2.01917 A9 1.73433 0.00033 0.00000 -0.00994 -0.00996 1.72437 A10 2.02275 0.00180 0.00000 0.00748 0.00737 2.03012 A11 1.72378 -0.00061 0.00000 -0.00508 -0.00506 1.71872 A12 2.07327 -0.00111 0.00000 -0.01056 -0.01051 2.06275 A13 1.87578 0.00189 0.00000 0.00557 0.00540 1.88118 A14 2.22543 -0.00196 0.00000 -0.00748 -0.00742 2.21801 A15 2.18177 0.00006 0.00000 0.00211 0.00217 2.18394 A16 2.11055 -0.00079 0.00000 -0.00513 -0.00519 2.10536 A17 1.94452 0.00020 0.00000 -0.00805 -0.00819 1.93633 A18 2.22808 0.00059 0.00000 0.01336 0.01330 2.24139 A19 1.92546 0.00202 0.00000 0.01251 0.01250 1.93797 A20 2.11559 -0.00098 0.00000 -0.00610 -0.00610 2.10948 A21 2.24206 -0.00103 0.00000 -0.00635 -0.00635 2.23571 A22 1.96242 0.00008 0.00000 0.00469 0.00458 1.96699 A23 1.96937 -0.00043 0.00000 0.00429 0.00418 1.97355 A24 2.05013 0.00115 0.00000 0.01445 0.01428 2.06441 A25 2.15447 -0.00008 0.00000 -0.00056 -0.00057 2.15390 A26 2.15448 -0.00008 0.00000 -0.00074 -0.00074 2.15374 A27 1.97422 0.00016 0.00000 0.00128 0.00127 1.97550 A28 2.15303 -0.00002 0.00000 -0.00053 -0.00056 2.15247 A29 2.15388 0.00015 0.00000 0.00158 0.00155 2.15543 A30 1.97627 -0.00012 0.00000 -0.00100 -0.00103 1.97524 D1 -1.02730 0.00029 0.00000 -0.02992 -0.02987 -1.05717 D2 2.99562 -0.00051 0.00001 -0.05894 -0.05898 2.93663 D3 2.13267 0.00001 0.00001 -0.04400 -0.04387 2.08880 D4 -0.12760 -0.00079 0.00001 -0.07301 -0.07298 -0.20058 D5 -0.03278 -0.00023 0.00000 0.02749 0.02753 -0.00525 D6 3.08720 -0.00042 0.00000 0.03797 0.03797 3.12517 D7 3.09012 0.00003 0.00000 0.04164 0.04173 3.13185 D8 -0.07308 -0.00016 0.00000 0.05212 0.05217 -0.02091 D9 3.11511 0.00023 0.00000 0.01662 0.01662 3.13173 D10 -0.03131 0.00061 0.00000 0.03291 0.03290 0.00159 D11 -0.00471 -0.00009 0.00000 0.00006 0.00006 -0.00465 D12 3.13206 0.00029 0.00000 0.01635 0.01634 -3.13479 D13 -2.05247 -0.00038 0.00000 -0.00453 -0.00448 -2.05695 D14 1.08122 -0.00040 0.00000 0.01803 0.01788 1.09909 D15 0.20522 0.00049 0.00000 0.02482 0.02495 0.23017 D16 -2.94428 0.00046 -0.00001 0.04738 0.04730 -2.89697 D17 1.09405 -0.00175 0.00000 -0.03305 -0.03304 1.06102 D18 -2.02661 -0.00153 0.00000 -0.04305 -0.04307 -2.06968 D19 -2.92198 -0.00031 0.00000 -0.01174 -0.01165 -2.93364 D20 0.24054 -0.00010 0.00000 -0.02174 -0.02169 0.21885 D21 -0.68875 -0.00063 0.00000 -0.02450 -0.02449 -0.71324 D22 2.47377 -0.00041 0.00000 -0.03449 -0.03452 2.43925 D23 -1.11047 0.00165 0.00000 0.02019 0.02026 -1.09021 D24 2.04301 0.00117 0.00000 0.01508 0.01513 2.05814 D25 2.91513 0.00044 0.00000 -0.00456 -0.00453 2.91060 D26 -0.21457 -0.00004 0.00000 -0.00967 -0.00966 -0.22424 D27 0.68002 0.00124 0.00000 0.00811 0.00815 0.68816 D28 -2.44969 0.00076 0.00000 0.00300 0.00301 -2.44668 D29 2.92629 -0.00164 0.00000 0.00388 0.00381 2.93010 D30 -0.98905 -0.00028 0.00001 0.03462 0.03462 -0.95443 D31 1.03112 0.00099 0.00001 0.00599 0.00599 1.03710 D32 -2.88422 0.00235 0.00001 0.03672 0.03680 -2.84742 D33 -1.16942 -0.00018 0.00000 0.00666 0.00664 -1.16278 D34 1.19843 0.00118 0.00001 0.03739 0.03745 1.23588 D35 -3.13663 0.00015 0.00000 -0.00460 -0.00458 -3.14120 D36 0.01001 0.00027 0.00000 0.00127 0.00130 0.01130 D37 -0.02020 -0.00005 0.00000 0.00761 0.00759 -0.01262 D38 3.12643 0.00006 0.00000 0.01349 0.01346 3.13989 D39 0.00522 0.00030 0.00000 -0.01223 -0.01228 -0.00706 D40 3.13384 0.00083 0.00000 -0.00664 -0.00667 3.12717 D41 3.13825 0.00027 0.00000 0.01209 0.01216 -3.13278 D42 -0.01632 0.00080 0.00000 0.01769 0.01777 0.00145 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.100938 0.001800 NO RMS Displacement 0.032048 0.001200 NO Predicted change in Energy=-3.863602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296226 0.399991 -0.554357 2 6 0 0.058666 1.051118 -0.782146 3 6 0 0.230347 -0.364598 1.191609 4 6 0 -1.193412 -0.469449 0.664687 5 6 0 0.356055 1.874929 0.447584 6 1 0 0.473024 2.942719 0.377279 7 6 0 0.456990 1.088703 1.543397 8 1 0 0.672864 1.384497 2.554947 9 1 0 0.509356 -1.098875 1.956123 10 1 0 0.192697 1.555579 -1.746654 11 16 0 1.125938 -0.397995 -0.410615 12 8 0 2.514104 -0.035632 -0.279274 13 8 0 0.793200 -1.540943 -1.219015 14 6 0 -2.160683 -1.198658 1.213382 15 1 0 -2.020169 -1.805958 2.096380 16 1 0 -3.164831 -1.251624 0.815552 17 6 0 -2.369406 0.581733 -1.320734 18 1 0 -3.319022 0.097003 -1.138215 19 1 0 -2.378210 1.219730 -2.193565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520390 0.000000 3 C 2.442011 2.435043 0.000000 4 C 1.500855 2.444004 1.521753 0.000000 5 C 2.430918 1.509748 2.363230 2.818527 0.000000 6 H 3.234758 2.257014 3.414728 3.808216 1.076476 7 C 2.819337 2.359709 1.512351 2.433885 1.352459 8 H 3.809769 3.409483 2.261381 3.239319 2.186749 9 H 3.436457 3.510514 1.096125 2.227870 3.338068 10 H 2.230213 1.096686 3.510255 3.440437 2.223364 11 S 2.554275 1.837671 1.835843 2.557492 2.548608 12 O 3.845003 2.731864 2.736286 3.850317 2.972497 13 O 2.928258 2.729318 2.740748 2.939908 3.825811 14 C 2.535324 3.737531 2.532422 1.329821 4.045659 15 H 3.523735 4.557450 2.821516 2.125917 4.681228 16 H 2.845377 4.271557 3.529231 2.126276 4.723069 17 C 1.331195 2.530995 3.737128 2.535714 3.496776 18 H 2.127063 3.527874 4.270735 2.844212 4.379723 19 H 2.128301 2.821152 4.557858 3.525150 3.857611 6 7 8 9 10 6 H 0.000000 7 C 2.190311 0.000000 8 H 2.685188 1.075792 0.000000 9 H 4.339188 2.226788 2.559777 0.000000 10 H 2.552221 3.333506 4.331698 4.566942 0.000000 11 S 3.493915 2.544784 3.489572 2.544180 2.544089 12 O 3.669829 2.969508 3.666025 3.185357 3.173970 13 O 4.770104 3.828707 4.776554 3.218306 3.198040 14 C 4.978603 3.491868 4.062201 2.773217 4.678251 15 H 5.632163 3.849827 4.200204 2.630235 5.564676 16 H 5.569434 4.373154 4.970164 3.850180 5.071320 17 C 4.066560 4.055709 4.992068 4.674346 2.773834 18 H 4.977393 4.736325 5.588581 5.065721 3.850949 19 H 4.208024 4.692591 5.646642 5.561824 2.630986 11 12 13 14 15 11 S 0.000000 12 O 1.440681 0.000000 13 O 1.438943 2.471960 0.000000 14 C 3.752373 5.043242 3.841763 0.000000 15 H 4.262085 5.416403 4.356274 1.080853 0.000000 16 H 4.543442 5.909957 4.459728 1.081382 1.805009 17 C 3.742407 5.031347 3.810273 3.104046 4.183264 18 H 4.531235 5.897519 4.427162 2.924123 3.971257 19 H 4.251470 5.401405 4.316122 4.183684 5.261807 16 17 18 19 16 H 0.000000 17 C 2.925341 0.000000 18 H 2.379029 1.081687 0.000000 19 H 3.972550 1.081181 1.805383 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 1.243305 -0.209060 0.722588 2 6 0 -0.143405 0.080640 1.274580 3 6 0 -0.135940 0.681582 -1.085134 4 6 0 1.250977 0.165180 -0.730840 5 6 0 -0.381173 1.560664 1.094758 6 1 0 -0.535505 2.198948 1.947739 7 6 0 -0.382623 1.894336 -0.215893 8 1 0 -0.537776 2.864733 -0.653599 9 1 0 -0.339233 0.801440 -2.155553 10 1 0 -0.358596 -0.326681 2.269820 11 16 0 -1.137619 -0.534781 -0.143105 12 8 0 -2.524042 -0.155763 -0.044422 13 8 0 -0.825942 -1.899778 -0.475068 14 6 0 2.275524 0.082908 -1.574616 15 1 0 2.214532 0.370611 -2.614688 16 1 0 3.251248 -0.287793 -1.291894 17 6 0 2.255419 -0.712275 1.425781 18 1 0 3.229774 -0.916135 1.002556 19 1 0 2.184822 -0.968144 2.473875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5929443 1.0126731 0.9741671 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 352.0391088790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990101 0.140235 -0.003432 -0.004670 Ang= 16.14 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) = -0.230228438892E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9993 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 -0.000997482 -0.000058550 -0.000501664 2 6 0.000554069 -0.000009677 -0.001623584 3 6 0.001057679 -0.001077606 0.000441279 4 6 0.000956193 0.002058212 -0.000305946 5 6 0.000542694 -0.001665047 0.001011040 6 1 0.000065807 -0.000112497 0.000549147 7 6 -0.000949051 0.000100769 -0.001746683 8 1 0.000024180 -0.000024868 0.000173252 9 1 -0.000588443 0.000802920 0.000213692 10 1 -0.000896827 0.000071197 0.000779761 11 16 -0.001103776 0.002355282 -0.000884780 12 8 -0.000099937 -0.000764579 0.000385143 13 8 0.000708449 -0.000831372 0.000581466 14 6 -0.000059181 -0.000516962 -0.000293916 15 1 -0.000042267 0.000084160 0.000133440 16 1 -0.000082558 0.000049394 -0.000034853 17 6 0.000754329 -0.000646703 0.000730886 18 1 0.000053222 0.000153742 0.000064265 19 1 0.000102900 0.000032183 0.000328054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355282 RMS 0.000779729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557291 RMS 0.000496436 Search for a local minimum. Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 DE= -2.58D-04 DEPred=-3.86D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.7838D-01 5.7508D-01 Trust test= 6.69D-01 RLast= 1.92D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 -1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.01189 0.01268 0.01406 0.01755 Eigenvalues --- 0.01861 0.02211 0.02757 0.02915 0.02992 Eigenvalues --- 0.02994 0.03300 0.04622 0.05825 0.07681 Eigenvalues --- 0.10072 0.10676 0.11858 0.15713 0.15999 Eigenvalues --- 0.16000 0.16001 0.16013 0.16021 0.19287 Eigenvalues --- 0.20463 0.23522 0.24605 0.24747 0.25859 Eigenvalues --- 0.27665 0.28124 0.28649 0.30744 0.31201 Eigenvalues --- 0.33581 0.34691 0.35421 0.35731 0.35902 Eigenvalues --- 0.35918 0.35994 0.36123 0.37073 0.38046 Eigenvalues --- 0.51686 0.58858 0.59267 0.97736 1.04741 Eigenvalues --- 1.07841 RFO step: Lambda=-1.22700914D-04 EMin= 5.13257739D-03 Quartic linear search produced a step of -0.23240. Iteration 1 RMS(Cart)= 0.01523772 RMS(Int)= 0.00009050 Iteration 2 RMS(Cart)= 0.00011081 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87312 -0.00025 0.00075 -0.00245 -0.00169 2.87143 R2 2.83621 -0.00084 -0.00108 -0.00195 -0.00303 2.83317 R3 2.51559 -0.00144 -0.00070 -0.00113 -0.00183 2.51377 R4 2.85301 0.00030 0.00170 -0.00144 0.00027 2.85328 R5 2.07244 -0.00076 0.00146 -0.00419 -0.00274 2.06970 R6 2.87570 -0.00054 -0.00099 -0.00001 -0.00101 2.87469 R7 2.85793 -0.00142 -0.00144 -0.00309 -0.00453 2.85340 R8 2.07138 -0.00054 -0.00204 0.00122 -0.00082 2.07056 R9 3.46924 -0.00033 0.00345 -0.00429 -0.00084 3.46840 R10 2.51300 0.00026 0.00022 0.00016 0.00038 2.51338 R11 2.03425 -0.00014 -0.00015 0.00004 -0.00011 2.03413 R12 2.55578 -0.00156 -0.00085 -0.00221 -0.00306 2.55271 R13 2.03295 0.00016 0.00083 -0.00061 0.00022 2.03318 R14 2.72249 -0.00025 -0.00005 -0.00016 -0.00021 2.72228 R15 2.71921 0.00017 -0.00014 0.00016 0.00003 2.71923 R16 2.04252 0.00006 -0.00005 0.00021 0.00015 2.04267 R17 2.04352 0.00009 -0.00002 0.00026 0.00024 2.04375 R18 2.04409 -0.00010 -0.00018 -0.00003 -0.00021 2.04388 R19 2.04314 -0.00025 0.00020 -0.00082 -0.00062 2.04252 A1 1.88466 -0.00015 0.00035 -0.00018 0.00019 1.88485 A2 2.18181 0.00050 0.00118 0.00044 0.00162 2.18343 A3 2.21670 -0.00035 -0.00156 -0.00023 -0.00180 2.21490 A4 1.86209 -0.00072 0.00172 -0.00417 -0.00245 1.85963 A5 2.02380 -0.00006 -0.00389 -0.00031 -0.00420 2.01961 A6 2.02783 0.00049 -0.00377 0.00154 -0.00222 2.02561 A7 1.86185 -0.00056 -0.00024 -0.00243 -0.00265 1.85920 A8 2.01917 0.00018 -0.00304 0.00371 0.00067 2.01984 A9 1.72437 0.00027 0.00232 -0.00113 0.00116 1.72554 A10 2.03012 -0.00001 -0.00171 -0.00061 -0.00228 2.02784 A11 1.71872 -0.00021 0.00118 -0.00568 -0.00451 1.71421 A12 2.06275 0.00027 0.00244 0.00460 0.00703 2.06978 A13 1.88118 0.00075 -0.00126 0.00526 0.00400 1.88518 A14 2.21801 -0.00060 0.00172 -0.00471 -0.00299 2.21501 A15 2.18394 -0.00016 -0.00051 -0.00046 -0.00096 2.18298 A16 2.10536 0.00023 0.00121 0.00041 0.00162 2.10698 A17 1.93633 0.00066 0.00190 0.00138 0.00328 1.93962 A18 2.24139 -0.00088 -0.00309 -0.00174 -0.00482 2.23656 A19 1.93797 0.00029 -0.00291 0.00424 0.00131 1.93928 A20 2.10948 -0.00022 0.00142 -0.00223 -0.00081 2.10867 A21 2.23571 -0.00007 0.00148 -0.00206 -0.00059 2.23512 A22 1.96699 -0.00082 -0.00106 -0.00403 -0.00513 1.96186 A23 1.97355 -0.00065 -0.00097 -0.00405 -0.00505 1.96850 A24 2.06441 -0.00003 -0.00332 -0.00155 -0.00492 2.05949 A25 2.15390 0.00004 0.00013 0.00000 0.00013 2.15403 A26 2.15374 -0.00005 0.00017 -0.00039 -0.00022 2.15352 A27 1.97550 0.00002 -0.00030 0.00041 0.00011 1.97561 A28 2.15247 0.00011 0.00013 0.00047 0.00060 2.15307 A29 2.15543 -0.00021 -0.00036 -0.00068 -0.00104 2.15439 A30 1.97524 0.00011 0.00024 0.00024 0.00048 1.97572 D1 -1.05717 0.00056 0.00694 -0.01095 -0.00399 -1.06116 D2 2.93663 0.00060 0.01371 -0.00903 0.00469 2.94133 D3 2.08880 0.00037 0.01020 -0.01670 -0.00652 2.08228 D4 -0.20058 0.00040 0.01696 -0.01479 0.00217 -0.19841 D5 -0.00525 0.00028 -0.00640 0.01851 0.01211 0.00686 D6 3.12517 0.00015 -0.00882 0.02717 0.01835 -3.13966 D7 3.13185 0.00048 -0.00970 0.02442 0.01471 -3.13663 D8 -0.02091 0.00035 -0.01212 0.03308 0.02095 0.00004 D9 3.13173 0.00024 -0.00386 0.00843 0.00457 3.13629 D10 0.00159 -0.00004 -0.00765 0.00576 -0.00188 -0.00029 D11 -0.00465 0.00000 -0.00001 0.00157 0.00156 -0.00310 D12 -3.13479 -0.00027 -0.00380 -0.00109 -0.00489 -3.13968 D13 -2.05695 0.00006 0.00104 -0.00314 -0.00209 -2.05904 D14 1.09909 -0.00041 -0.00415 -0.00615 -0.01027 1.08882 D15 0.23017 -0.00028 -0.00580 -0.00611 -0.01191 0.21826 D16 -2.89697 -0.00075 -0.01099 -0.00912 -0.02010 -2.91707 D17 1.06102 -0.00017 0.00768 -0.01649 -0.00882 1.05220 D18 -2.06968 -0.00004 0.01001 -0.02491 -0.01490 -2.08458 D19 -2.93364 -0.00054 0.00271 -0.01649 -0.01380 -2.94743 D20 0.21885 -0.00041 0.00504 -0.02490 -0.01988 0.19898 D21 -0.71324 0.00009 0.00569 -0.00951 -0.00382 -0.71706 D22 2.43925 0.00022 0.00802 -0.01793 -0.00990 2.42935 D23 -1.09021 0.00006 -0.00471 -0.00107 -0.00578 -1.09599 D24 2.05814 0.00001 -0.00352 0.00638 0.00287 2.06100 D25 2.91060 0.00033 0.00105 -0.00349 -0.00244 2.90816 D26 -0.22424 0.00028 0.00225 0.00396 0.00621 -0.21803 D27 0.68816 0.00016 -0.00189 -0.00472 -0.00662 0.68154 D28 -2.44668 0.00011 -0.00070 0.00273 0.00203 -2.44465 D29 2.93010 0.00025 -0.00089 -0.00404 -0.00494 2.92516 D30 -0.95443 -0.00138 -0.00805 -0.01518 -0.02322 -0.97764 D31 1.03710 0.00082 -0.00139 -0.00008 -0.00149 1.03562 D32 -2.84742 -0.00082 -0.00855 -0.01122 -0.01976 -2.86718 D33 -1.16278 0.00084 -0.00154 0.00243 0.00089 -1.16189 D34 1.23588 -0.00079 -0.00870 -0.00870 -0.01739 1.21849 D35 -3.14120 0.00020 0.00106 -0.00147 -0.00041 3.14158 D36 0.01130 0.00004 -0.00030 -0.00346 -0.00376 0.00755 D37 -0.01262 0.00006 -0.00176 0.00864 0.00687 -0.00574 D38 3.13989 -0.00011 -0.00313 0.00665 0.00352 -3.13977 D39 -0.00706 0.00039 0.00285 0.01121 0.01409 0.00703 D40 3.12717 0.00045 0.00155 0.00309 0.00465 3.13182 D41 -3.13278 -0.00014 -0.00283 0.00788 0.00506 -3.12772 D42 0.00145 -0.00008 -0.00413 -0.00024 -0.00437 -0.00292 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.050801 0.001800 NO RMS Displacement 0.015226 0.001200 NO Predicted change in Energy=-8.778206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298911 0.402228 -0.554609 2 6 0 0.057424 1.044972 -0.791462 3 6 0 0.228915 -0.363935 1.192138 4 6 0 -1.192737 -0.468746 0.661073 5 6 0 0.363273 1.868753 0.436384 6 1 0 0.486963 2.935718 0.365947 7 6 0 0.452906 1.089197 1.535938 8 1 0 0.667257 1.389819 2.546514 9 1 0 0.503033 -1.091321 1.964351 10 1 0 0.181337 1.552150 -1.754252 11 16 0 1.131033 -0.397474 -0.405906 12 8 0 2.515984 -0.027898 -0.262506 13 8 0 0.820083 -1.558433 -1.197159 14 6 0 -2.158157 -1.206680 1.201797 15 1 0 -2.018438 -1.816515 2.083271 16 1 0 -3.160643 -1.262382 0.799828 17 6 0 -2.377718 0.592345 -1.309286 18 1 0 -3.329486 0.115863 -1.117173 19 1 0 -2.390838 1.234608 -2.178524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519495 0.000000 3 C 2.443846 2.439078 0.000000 4 C 1.499250 2.442152 1.521220 0.000000 5 C 2.428090 1.509889 2.360956 2.817012 0.000000 6 H 3.233472 2.258101 3.411289 3.807738 1.076418 7 C 2.812681 2.361176 1.509955 2.429139 1.350837 8 H 3.802383 3.410704 2.258790 3.235542 2.185048 9 H 3.438437 3.515227 1.095693 2.227503 3.334105 10 H 2.225443 1.095238 3.514948 3.435971 2.220861 11 S 2.562472 1.839006 1.835399 2.558014 2.536670 12 O 3.850163 2.734110 2.731226 3.847331 2.952947 13 O 2.957566 2.742984 2.735882 2.948201 3.823970 14 C 2.532163 3.735213 2.531486 1.330024 4.049908 15 H 3.521214 4.556468 2.820408 2.126242 4.686788 16 H 2.841034 4.267557 3.528487 2.126444 4.728011 17 C 1.330228 2.530401 3.737129 2.532274 3.491363 18 H 2.126433 3.527108 4.269115 2.840708 4.372943 19 H 2.126561 2.820264 4.558488 3.521388 3.850326 6 7 8 9 10 6 H 0.000000 7 C 2.186248 0.000000 8 H 2.679027 1.075911 0.000000 9 H 4.332689 2.222770 2.553808 0.000000 10 H 2.550080 3.333680 4.331173 4.573777 0.000000 11 S 3.481487 2.537874 3.482283 2.548319 2.553623 12 O 3.646217 2.956111 3.649425 3.184608 3.189425 13 O 4.769871 3.822903 4.767666 3.211521 3.223984 14 C 4.985456 3.492900 4.066084 2.770691 4.671466 15 H 5.640032 3.853605 4.208103 2.626379 5.559990 16 H 5.578291 4.373730 4.973721 3.848104 5.061002 17 C 4.062536 4.044081 4.977453 4.674416 2.769112 18 H 4.971570 4.721532 5.569517 5.063723 3.846383 19 H 4.201172 4.680304 5.630455 5.563079 2.626200 11 12 13 14 15 11 S 0.000000 12 O 1.440569 0.000000 13 O 1.438957 2.468237 0.000000 14 C 3.749439 5.037986 3.840395 0.000000 15 H 4.257798 5.409510 4.345690 1.080933 0.000000 16 H 4.540963 5.905641 4.463382 1.081508 1.805248 17 C 3.755952 5.042695 3.855431 3.096811 4.176258 18 H 4.545948 5.909368 4.475330 2.915262 3.961789 19 H 4.267252 5.416820 4.367398 4.176194 5.254610 16 17 18 19 16 H 0.000000 17 C 2.915707 0.000000 18 H 2.367057 1.081575 0.000000 19 H 3.962088 1.080855 1.805302 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 1.252934 0.121187 0.739051 2 6 0 -0.132388 0.611497 1.125500 3 6 0 -0.138853 0.150193 -1.269548 4 6 0 1.248101 -0.168357 -0.731967 5 6 0 -0.380645 1.870275 0.329504 6 1 0 -0.536890 2.812728 0.825535 7 6 0 -0.378850 1.615856 -0.997156 8 1 0 -0.535868 2.308247 -1.805565 9 1 0 -0.343475 -0.191762 -2.290205 10 1 0 -0.331209 0.675060 2.200664 11 16 0 -1.140376 -0.539535 0.105193 12 8 0 -2.522607 -0.140473 0.031537 13 8 0 -0.850080 -1.924597 0.365826 14 6 0 2.265464 -0.618645 -1.460786 15 1 0 2.198801 -0.808691 -2.522791 16 1 0 3.241237 -0.838074 -1.049229 17 6 0 2.275699 -0.020605 1.577714 18 1 0 3.250145 -0.377117 1.272495 19 1 0 2.215991 0.204324 2.633219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5991285 1.0100247 0.9731799 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 352.0718609107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975682 0.219175 -0.002375 0.001486 Ang= 25.32 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) = -0.230759618216E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9993 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 0.000277533 -0.000799549 -0.000241606 2 6 0.001337453 -0.000273764 -0.000482169 3 6 -0.000120204 -0.000697663 0.000085480 4 6 0.000406646 0.000460771 0.000300797 5 6 -0.000805758 0.001034951 0.000281757 6 1 0.000097856 0.000113418 0.000189445 7 6 0.000369818 0.000373477 0.000519081 8 1 0.000026182 0.000142649 0.000343079 9 1 -0.000323875 0.000252734 -0.000083115 10 1 -0.000065424 -0.000203065 0.000020649 11 16 -0.000766099 -0.000369253 -0.000653554 12 8 0.000218383 0.000050960 -0.000168673 13 8 -0.000156135 0.000207913 -0.000176484 14 6 -0.000206731 -0.000354587 0.000049523 15 1 -0.000020921 0.000019655 0.000038709 16 1 -0.000029581 0.000001540 0.000007723 17 6 -0.000238777 -0.000017273 -0.000004142 18 1 -0.000008840 0.000038620 -0.000017504 19 1 0.000008474 0.000018467 -0.000008997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337453 RMS 0.000378673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421090 RMS 0.000394432 Search for a local minimum. Step number 11 out of a maximum of 101 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 5 8 7 9 10 11 DE= -5.31D-05 DEPred=-8.78D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 3.0000D-01 2.1165D-01 Trust test= 6.05D-01 RLast= 7.05D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00542 0.01204 0.01273 0.01485 0.01742 Eigenvalues --- 0.02047 0.02244 0.02780 0.02916 0.02986 Eigenvalues --- 0.02993 0.03298 0.04546 0.05930 0.08177 Eigenvalues --- 0.09642 0.10625 0.11715 0.15791 0.15996 Eigenvalues --- 0.15999 0.16001 0.16009 0.16033 0.19125 Eigenvalues --- 0.20304 0.23446 0.24209 0.24921 0.26318 Eigenvalues --- 0.27700 0.27980 0.28390 0.30698 0.32935 Eigenvalues --- 0.33199 0.34658 0.35354 0.35735 0.35898 Eigenvalues --- 0.35921 0.35992 0.36142 0.37664 0.45188 Eigenvalues --- 0.51820 0.59077 0.59436 0.98455 1.04742 Eigenvalues --- 1.08101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.55397858D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71684 0.28316 Iteration 1 RMS(Cart)= 0.00987689 RMS(Int)= 0.00004548 Iteration 2 RMS(Cart)= 0.00005473 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87143 0.00057 0.00048 0.00091 0.00139 2.87281 R2 2.83317 -0.00009 0.00086 -0.00115 -0.00029 2.83288 R3 2.51377 0.00022 0.00052 -0.00083 -0.00031 2.51345 R4 2.85328 0.00080 -0.00008 0.00164 0.00158 2.85485 R5 2.06970 -0.00012 0.00077 -0.00210 -0.00133 2.06837 R6 2.87469 -0.00066 0.00029 -0.00216 -0.00187 2.87282 R7 2.85340 0.00097 0.00128 -0.00012 0.00116 2.85456 R8 2.07056 -0.00031 0.00023 -0.00060 -0.00036 2.07020 R9 3.46840 0.00053 0.00024 -0.00007 0.00017 3.46857 R10 2.51338 0.00041 -0.00011 0.00060 0.00049 2.51388 R11 2.03413 0.00011 0.00003 0.00012 0.00015 2.03429 R12 2.55271 0.00021 0.00087 -0.00110 -0.00024 2.55247 R13 2.03318 0.00037 -0.00006 0.00056 0.00049 2.03367 R14 2.72228 0.00021 0.00006 0.00004 0.00010 2.72238 R15 2.71923 -0.00004 -0.00001 0.00009 0.00008 2.71932 R16 2.04267 0.00002 -0.00004 0.00014 0.00010 2.04277 R17 2.04375 0.00002 -0.00007 0.00020 0.00013 2.04389 R18 2.04388 -0.00001 0.00006 -0.00011 -0.00005 2.04383 R19 2.04252 0.00002 0.00017 -0.00042 -0.00025 2.04227 A1 1.88485 0.00021 -0.00005 0.00117 0.00108 1.88593 A2 2.18343 -0.00005 -0.00046 0.00023 -0.00023 2.18320 A3 2.21490 -0.00016 0.00051 -0.00138 -0.00088 2.21403 A4 1.85963 -0.00009 0.00069 -0.00254 -0.00184 1.85779 A5 2.01961 -0.00012 0.00119 -0.00303 -0.00182 2.01779 A6 2.02561 0.00009 0.00063 0.00036 0.00099 2.02660 A7 1.85920 0.00044 0.00075 -0.00308 -0.00233 1.85688 A8 2.01984 0.00004 -0.00019 0.00012 -0.00006 2.01978 A9 1.72554 -0.00142 -0.00033 -0.00488 -0.00520 1.72033 A10 2.02784 -0.00048 0.00065 -0.00096 -0.00033 2.02751 A11 1.71421 0.00074 0.00128 0.00260 0.00386 1.71807 A12 2.06978 0.00068 -0.00199 0.00561 0.00362 2.07340 A13 1.88518 -0.00044 -0.00113 0.00132 0.00016 1.88534 A14 2.21501 0.00023 0.00085 -0.00159 -0.00075 2.21426 A15 2.18298 0.00021 0.00027 0.00033 0.00060 2.18357 A16 2.10698 0.00045 -0.00046 0.00203 0.00156 2.10855 A17 1.93962 -0.00049 -0.00093 0.00038 -0.00057 1.93905 A18 2.23656 0.00003 0.00137 -0.00244 -0.00108 2.23548 A19 1.93928 -0.00011 -0.00037 0.00180 0.00140 1.94067 A20 2.10867 0.00010 0.00023 -0.00082 -0.00059 2.10808 A21 2.23512 0.00001 0.00017 -0.00088 -0.00071 2.23441 A22 1.96186 0.00040 0.00145 -0.00226 -0.00080 1.96107 A23 1.96850 0.00015 0.00143 -0.00283 -0.00138 1.96712 A24 2.05949 -0.00016 0.00139 -0.00261 -0.00120 2.05829 A25 2.15403 0.00001 -0.00004 0.00008 0.00004 2.15408 A26 2.15352 0.00001 0.00006 -0.00017 -0.00011 2.15341 A27 1.97561 -0.00002 -0.00003 0.00011 0.00007 1.97568 A28 2.15307 0.00006 -0.00017 0.00055 0.00038 2.15345 A29 2.15439 -0.00004 0.00029 -0.00074 -0.00044 2.15394 A30 1.97572 -0.00002 -0.00014 0.00020 0.00007 1.97579 D1 -1.06116 -0.00013 0.00113 0.00704 0.00816 -1.05300 D2 2.94133 -0.00007 -0.00133 0.01124 0.00991 2.95123 D3 2.08228 -0.00023 0.00185 -0.00318 -0.00134 2.08094 D4 -0.19841 -0.00017 -0.00061 0.00102 0.00040 -0.19801 D5 0.00686 -0.00043 -0.00343 -0.01003 -0.01346 -0.00661 D6 -3.13966 -0.00013 -0.00520 0.00136 -0.00384 3.13968 D7 -3.13663 -0.00032 -0.00416 0.00042 -0.00374 -3.14037 D8 0.00004 -0.00002 -0.00593 0.01182 0.00588 0.00591 D9 3.13629 0.00008 -0.00129 0.00920 0.00791 -3.13898 D10 -0.00029 0.00005 0.00053 0.00527 0.00580 0.00551 D11 -0.00310 -0.00004 -0.00044 -0.00295 -0.00339 -0.00648 D12 -3.13968 -0.00007 0.00139 -0.00689 -0.00550 3.13801 D13 -2.05904 -0.00018 0.00059 -0.00162 -0.00105 -2.06009 D14 1.08882 0.00047 0.00291 0.00423 0.00712 1.09595 D15 0.21826 -0.00035 0.00337 -0.00777 -0.00441 0.21385 D16 -2.91707 0.00029 0.00569 -0.00192 0.00377 -2.91330 D17 1.05220 0.00052 0.00250 0.00631 0.00880 1.06100 D18 -2.08458 0.00022 0.00422 -0.00482 -0.00060 -2.08519 D19 -2.94743 0.00028 0.00391 0.00233 0.00623 -2.94120 D20 0.19898 -0.00001 0.00563 -0.00879 -0.00317 0.19580 D21 -0.71706 0.00011 0.00108 0.00584 0.00692 -0.71014 D22 2.42935 -0.00018 0.00280 -0.00529 -0.00249 2.42687 D23 -1.09599 0.00007 0.00164 0.00495 0.00659 -1.08940 D24 2.06100 0.00001 -0.00081 -0.00103 -0.00184 2.05916 D25 2.90816 0.00001 0.00069 0.00833 0.00903 2.91719 D26 -0.21803 -0.00005 -0.00176 0.00236 0.00059 -0.21744 D27 0.68154 -0.00111 0.00187 -0.00002 0.00185 0.68340 D28 -2.44465 -0.00117 -0.00057 -0.00600 -0.00658 -2.45123 D29 2.92516 0.00028 0.00140 0.01173 0.01313 2.93829 D30 -0.97764 0.00061 0.00657 0.00251 0.00908 -0.96857 D31 1.03562 -0.00004 0.00042 0.01535 0.01579 1.05140 D32 -2.86718 0.00030 0.00560 0.00613 0.01173 -2.85545 D33 -1.16189 -0.00040 -0.00025 0.01134 0.01108 -1.15081 D34 1.21849 -0.00006 0.00492 0.00212 0.00703 1.22552 D35 3.14158 -0.00014 0.00011 -0.00349 -0.00338 3.13820 D36 0.00755 -0.00018 0.00106 -0.00659 -0.00552 0.00202 D37 -0.00574 0.00021 -0.00195 0.00975 0.00781 0.00206 D38 -3.13977 0.00016 -0.00100 0.00665 0.00566 -3.13411 D39 0.00703 -0.00094 -0.00399 -0.00877 -0.01276 -0.00573 D40 3.13182 -0.00087 -0.00132 -0.00225 -0.00356 3.12826 D41 -3.12772 -0.00024 -0.00143 -0.00240 -0.00385 -3.13157 D42 -0.00292 -0.00017 0.00124 0.00412 0.00535 0.00242 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.045926 0.001800 NO RMS Displacement 0.009878 0.001200 NO Predicted change in Energy=-3.570881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292634 0.398773 -0.557188 2 6 0 0.061024 1.050560 -0.789301 3 6 0 0.232242 -0.362905 1.192997 4 6 0 -1.189226 -0.464919 0.663726 5 6 0 0.356116 1.873809 0.442554 6 1 0 0.473938 2.941817 0.376791 7 6 0 0.455152 1.090613 1.538554 8 1 0 0.668342 1.389852 2.550064 9 1 0 0.505519 -1.090450 1.965084 10 1 0 0.181963 1.560731 -1.750085 11 16 0 1.124365 -0.398369 -0.410708 12 8 0 2.514933 -0.048336 -0.272171 13 8 0 0.795780 -1.553300 -1.203733 14 6 0 -2.155393 -1.203218 1.203259 15 1 0 -2.017740 -1.810249 2.087056 16 1 0 -3.156894 -1.260400 0.798860 17 6 0 -2.370592 0.584805 -1.313802 18 1 0 -3.322113 0.107935 -1.121572 19 1 0 -2.383497 1.225519 -2.184021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520228 0.000000 3 C 2.443061 2.440636 0.000000 4 C 1.499096 2.443581 1.520232 0.000000 5 C 2.427672 1.510723 2.362499 2.811877 0.000000 6 H 3.234219 2.259894 3.412594 3.801881 1.076498 7 C 2.815232 2.361323 1.510567 2.426722 1.350711 8 H 3.805611 3.411057 2.259198 3.232492 2.184788 9 H 3.437004 3.516836 1.095500 2.226428 3.335754 10 H 2.224317 1.094535 3.516338 3.436554 2.221713 11 S 2.549270 1.836689 1.835486 2.551772 2.545792 12 O 3.844309 2.738004 2.730632 3.843207 2.977577 13 O 2.930884 2.737098 2.734762 2.934659 3.827354 14 C 2.531778 3.736618 2.531211 1.330286 4.044063 15 H 3.521020 4.558389 2.820738 2.126550 4.681011 16 H 2.840279 4.268230 3.528042 2.126680 4.721384 17 C 1.330062 2.530768 3.735898 2.531435 3.490166 18 H 2.126476 3.527685 4.267594 2.839834 4.369688 19 H 2.126047 2.819847 4.557349 3.520444 3.850280 6 7 8 9 10 6 H 0.000000 7 C 2.185635 0.000000 8 H 2.677593 1.076172 0.000000 9 H 4.333919 2.222949 2.553549 0.000000 10 H 2.552695 3.333285 4.330940 4.575580 0.000000 11 S 3.492858 2.542545 3.488820 2.550752 2.553454 12 O 3.678020 2.969618 3.666510 3.182618 3.196259 13 O 4.775742 3.824452 4.771726 3.215568 3.220630 14 C 4.977725 3.491279 4.063419 2.770117 4.671712 15 H 5.631660 3.851110 4.203577 2.626751 5.561101 16 H 5.569534 4.372789 4.972221 3.847366 5.060027 17 C 4.062631 4.046802 4.981233 4.672214 2.767366 18 H 4.968500 4.723310 5.572069 5.061061 3.845022 19 H 4.203376 4.683341 5.634917 5.561043 2.623405 11 12 13 14 15 11 S 0.000000 12 O 1.440623 0.000000 13 O 1.439000 2.467430 0.000000 14 C 3.742925 5.032156 3.824342 0.000000 15 H 4.255003 5.405128 4.337189 1.080986 0.000000 16 H 4.531592 5.897951 4.440698 1.081578 1.805395 17 C 3.741248 5.035297 3.822240 3.094985 4.174520 18 H 4.531317 5.900594 4.441113 2.912936 3.959307 19 H 4.252852 5.410406 4.334812 4.174262 5.252786 16 17 18 19 16 H 0.000000 17 C 2.913141 0.000000 18 H 2.363832 1.081549 0.000000 19 H 3.959232 1.080723 1.805213 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 1.244180 -0.028423 0.748151 2 6 0 -0.138541 0.387988 1.223309 3 6 0 -0.142836 0.397866 -1.217303 4 6 0 1.243394 -0.016788 -0.750900 5 6 0 -0.374626 1.779631 0.684906 6 1 0 -0.524797 2.610894 1.352213 7 6 0 -0.381314 1.783784 -0.665782 8 1 0 -0.536118 2.619945 -1.325340 9 1 0 -0.345886 0.261292 -2.285123 10 1 0 -0.335237 0.244442 2.290413 11 16 0 -1.136145 -0.551053 0.000029 12 8 0 -2.523559 -0.163151 -0.003315 13 8 0 -0.829294 -1.956933 -0.007915 14 6 0 2.261880 -0.317952 -1.551928 15 1 0 2.198186 -0.293732 -2.630764 16 1 0 3.236114 -0.616523 -1.189251 17 6 0 2.265310 -0.335946 1.543003 18 1 0 3.239648 -0.626910 1.174556 19 1 0 2.204553 -0.322844 2.621937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5950931 1.0143361 0.9756019 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 352.1729467344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995222 -0.097637 0.000209 -0.000999 Ang= -11.21 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) = -0.230779650214E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9993 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 -0.000884931 0.000675703 0.000477670 2 6 0.000074762 -0.000427659 0.000115079 3 6 0.000002787 0.000231557 0.000113381 4 6 -0.000439113 -0.000858330 -0.000106193 5 6 0.000749444 -0.000026895 -0.000466681 6 1 -0.000059246 0.000006784 0.000018496 7 6 -0.000160953 0.000046629 0.000567246 8 1 0.000073697 0.000059139 0.000230265 9 1 -0.000068266 0.000195651 -0.000175836 10 1 0.000249338 0.000005007 -0.000193752 11 16 0.001208364 -0.000360174 0.000254616 12 8 -0.000129144 0.000491794 -0.000188367 13 8 -0.000079516 -0.000076913 -0.000409075 14 6 -0.000144152 -0.000002316 0.000132602 15 1 -0.000006868 0.000033295 -0.000013785 16 1 0.000010577 0.000006486 0.000033650 17 6 -0.000403204 0.000112638 -0.000135497 18 1 0.000016945 -0.000112211 -0.000098399 19 1 -0.000010521 -0.000000183 -0.000155420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208364 RMS 0.000336548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915768 RMS 0.000312532 Search for a local minimum. Step number 12 out of a maximum of 101 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 5 8 7 9 10 11 12 DE= -2.00D-06 DEPred=-3.57D-05 R= 5.61D-02 Trust test= 5.61D-02 RLast= 4.75D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 0 -1 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00486 0.01203 0.01273 0.01661 0.01793 Eigenvalues --- 0.02184 0.02736 0.02891 0.02961 0.02992 Eigenvalues --- 0.03198 0.03399 0.04376 0.06678 0.08629 Eigenvalues --- 0.09525 0.10611 0.11698 0.15858 0.15989 Eigenvalues --- 0.15999 0.16001 0.16010 0.16038 0.18823 Eigenvalues --- 0.20125 0.23494 0.24512 0.25185 0.26800 Eigenvalues --- 0.27710 0.28254 0.28989 0.31266 0.32825 Eigenvalues --- 0.34385 0.34917 0.35469 0.35736 0.35910 Eigenvalues --- 0.35922 0.35991 0.36431 0.38946 0.46984 Eigenvalues --- 0.51935 0.59061 0.59905 0.98778 1.04763 Eigenvalues --- 1.08534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.77395471D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44086 0.41170 0.14744 Iteration 1 RMS(Cart)= 0.00459401 RMS(Int)= 0.00001334 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87281 0.00070 -0.00053 0.00156 0.00104 2.87385 R2 2.83288 0.00027 0.00061 0.00014 0.00075 2.83364 R3 2.51345 0.00054 0.00044 0.00010 0.00054 2.51400 R4 2.85485 0.00017 -0.00092 0.00161 0.00069 2.85554 R5 2.06837 0.00020 0.00115 -0.00035 0.00079 2.06916 R6 2.87282 0.00092 0.00119 0.00022 0.00141 2.87423 R7 2.85456 0.00003 0.00002 0.00059 0.00062 2.85518 R8 2.07020 -0.00027 0.00032 -0.00093 -0.00061 2.06959 R9 3.46857 0.00078 0.00003 0.00146 0.00149 3.47006 R10 2.51388 0.00014 -0.00033 0.00044 0.00011 2.51399 R11 2.03429 0.00000 -0.00007 0.00010 0.00004 2.03432 R12 2.55247 0.00023 0.00058 0.00021 0.00080 2.55327 R13 2.03367 0.00025 -0.00031 0.00074 0.00043 2.03411 R14 2.72238 -0.00002 -0.00003 0.00003 0.00001 2.72239 R15 2.71932 0.00031 -0.00005 0.00009 0.00004 2.71936 R16 2.04277 -0.00003 -0.00008 0.00002 -0.00006 2.04270 R17 2.04389 -0.00002 -0.00011 0.00005 -0.00006 2.04383 R18 2.04383 0.00002 0.00006 -0.00005 0.00001 2.04384 R19 2.04227 0.00013 0.00023 0.00003 0.00026 2.04253 A1 1.88593 -0.00048 -0.00063 -0.00044 -0.00107 1.88486 A2 2.18320 0.00023 -0.00011 0.00077 0.00066 2.18386 A3 2.21403 0.00026 0.00076 -0.00032 0.00044 2.21446 A4 1.85779 0.00028 0.00139 -0.00085 0.00055 1.85833 A5 2.01779 -0.00002 0.00164 -0.00089 0.00075 2.01853 A6 2.02660 -0.00019 -0.00023 0.00007 -0.00014 2.02646 A7 1.85688 0.00023 0.00169 -0.00089 0.00081 1.85768 A8 2.01978 -0.00035 -0.00007 -0.00084 -0.00091 2.01888 A9 1.72033 0.00090 0.00274 -0.00016 0.00257 1.72291 A10 2.02751 0.00001 0.00052 -0.00096 -0.00043 2.02708 A11 1.71807 -0.00065 -0.00149 0.00017 -0.00132 1.71675 A12 2.07340 -0.00004 -0.00306 0.00276 -0.00030 2.07310 A13 1.88534 0.00002 -0.00068 0.00032 -0.00036 1.88498 A14 2.21426 0.00002 0.00086 -0.00028 0.00059 2.21485 A15 2.18357 -0.00004 -0.00019 -0.00004 -0.00022 2.18335 A16 2.10855 -0.00006 -0.00111 0.00125 0.00014 2.10868 A17 1.93905 0.00014 -0.00017 0.00029 0.00013 1.93918 A18 2.23548 -0.00008 0.00132 -0.00152 -0.00021 2.23528 A19 1.94067 -0.00044 -0.00097 -0.00054 -0.00150 1.93917 A20 2.10808 0.00021 0.00045 0.00028 0.00073 2.10882 A21 2.23441 0.00023 0.00048 0.00025 0.00073 2.23514 A22 1.96107 0.00023 0.00120 0.00061 0.00182 1.96289 A23 1.96712 0.00053 0.00152 0.00060 0.00213 1.96924 A24 2.05829 -0.00009 0.00140 0.00011 0.00152 2.05981 A25 2.15408 -0.00002 -0.00004 0.00003 -0.00002 2.15406 A26 2.15341 0.00003 0.00009 0.00002 0.00012 2.15353 A27 1.97568 -0.00001 -0.00006 -0.00004 -0.00010 1.97559 A28 2.15345 0.00001 -0.00030 0.00029 -0.00001 2.15344 A29 2.15394 0.00003 0.00040 -0.00027 0.00013 2.15407 A30 1.97579 -0.00004 -0.00011 -0.00002 -0.00013 1.97566 D1 -1.05300 -0.00033 -0.00398 -0.00042 -0.00439 -1.05739 D2 2.95123 -0.00030 -0.00623 0.00095 -0.00528 2.94595 D3 2.08094 0.00003 0.00171 0.00032 0.00203 2.08297 D4 -0.19801 0.00005 -0.00054 0.00168 0.00115 -0.19687 D5 -0.00661 0.00049 0.00574 0.00049 0.00623 -0.00037 D6 3.13968 0.00037 -0.00056 0.00152 0.00096 3.14064 D7 -3.14037 0.00012 -0.00007 -0.00027 -0.00034 -3.14071 D8 0.00591 0.00001 -0.00637 0.00076 -0.00561 0.00030 D9 -3.13898 -0.00034 -0.00510 -0.00135 -0.00645 3.13775 D10 0.00551 -0.00014 -0.00296 -0.00067 -0.00364 0.00187 D11 -0.00648 0.00008 0.00166 -0.00048 0.00118 -0.00530 D12 3.13801 0.00028 0.00380 0.00020 0.00400 -3.14118 D13 -2.06009 0.00021 0.00089 0.00054 0.00144 -2.05865 D14 1.09595 -0.00005 -0.00247 -0.00062 -0.00309 1.09286 D15 0.21385 0.00029 0.00422 -0.00139 0.00284 0.21668 D16 -2.91330 0.00003 0.00086 -0.00255 -0.00169 -2.91499 D17 1.06100 -0.00001 -0.00362 0.00089 -0.00273 1.05827 D18 -2.08519 0.00010 0.00253 -0.00011 0.00243 -2.08276 D19 -2.94120 -0.00008 -0.00145 -0.00189 -0.00334 -2.94454 D20 0.19580 0.00003 0.00470 -0.00289 0.00182 0.19762 D21 -0.71014 0.00033 -0.00331 0.00096 -0.00235 -0.71249 D22 2.42687 0.00044 0.00285 -0.00005 0.00281 2.42967 D23 -1.08940 -0.00046 -0.00283 -0.00194 -0.00477 -1.09417 D24 2.05916 -0.00020 0.00061 -0.00131 -0.00071 2.05845 D25 2.91719 -0.00019 -0.00469 0.00079 -0.00390 2.91329 D26 -0.21744 0.00006 -0.00125 0.00141 0.00016 -0.21727 D27 0.68340 0.00033 -0.00006 -0.00225 -0.00231 0.68109 D28 -2.45123 0.00059 0.00338 -0.00162 0.00176 -2.44947 D29 2.93829 -0.00045 -0.00661 -0.00221 -0.00882 2.92947 D30 -0.96857 0.00020 -0.00165 -0.00079 -0.00244 -0.97101 D31 1.05140 -0.00074 -0.00861 -0.00129 -0.00990 1.04150 D32 -2.85545 -0.00009 -0.00365 0.00013 -0.00353 -2.85898 D33 -1.15081 -0.00021 -0.00633 -0.00181 -0.00813 -1.15894 D34 1.22552 0.00044 -0.00137 -0.00039 -0.00176 1.22377 D35 3.13820 0.00008 0.00195 0.00093 0.00288 3.14108 D36 0.00202 0.00005 0.00364 -0.00123 0.00241 0.00444 D37 0.00206 -0.00005 -0.00538 0.00212 -0.00325 -0.00119 D38 -3.13411 -0.00009 -0.00368 -0.00004 -0.00372 -3.13783 D39 -0.00573 0.00061 0.00506 0.00159 0.00665 0.00091 D40 3.12826 0.00033 0.00131 0.00091 0.00222 3.13047 D41 -3.13157 0.00032 0.00141 0.00030 0.00171 -3.12986 D42 0.00242 0.00004 -0.00235 -0.00038 -0.00273 -0.00030 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.024397 0.001800 NO RMS Displacement 0.004594 0.001200 NO Predicted change in Energy=-2.275696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295747 0.400321 -0.555768 2 6 0 0.060562 1.047166 -0.789814 3 6 0 0.230871 -0.364073 1.192567 4 6 0 -1.191224 -0.466949 0.663004 5 6 0 0.360399 1.871242 0.440790 6 1 0 0.480968 2.938879 0.373698 7 6 0 0.454014 1.089570 1.538874 8 1 0 0.666808 1.389189 2.550600 9 1 0 0.503438 -1.091405 1.964651 10 1 0 0.183686 1.555407 -1.751820 11 16 0 1.127492 -0.397602 -0.409573 12 8 0 2.515007 -0.035426 -0.271591 13 8 0 0.806315 -1.552955 -1.205056 14 6 0 -2.157481 -1.204074 1.204123 15 1 0 -2.019059 -1.811492 2.087493 16 1 0 -3.159906 -1.259522 0.801864 17 6 0 -2.373726 0.587133 -1.312666 18 1 0 -3.324979 0.109153 -1.121845 19 1 0 -2.386158 1.227705 -2.183168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520776 0.000000 3 C 2.443673 2.439352 0.000000 4 C 1.499495 2.443397 1.520978 0.000000 5 C 2.428900 1.511088 2.361902 2.814968 0.000000 6 H 3.234950 2.260327 3.412125 3.805205 1.076517 7 C 2.815004 2.362073 1.510894 2.428313 1.351134 8 H 3.805128 3.412166 2.260138 3.234277 2.185763 9 H 3.437269 3.515210 1.095179 2.226232 3.334649 10 H 2.225644 1.094954 3.515118 3.436812 2.222277 11 S 2.555414 1.835832 1.836276 2.555714 2.541496 12 O 3.846099 2.732189 2.732955 3.846534 2.963984 13 O 2.942027 2.736641 2.737366 2.942655 3.825280 14 C 2.532565 3.736788 2.531790 1.330345 4.047217 15 H 3.521665 4.558031 2.821010 2.126565 4.683586 16 H 2.841361 4.269153 3.528718 2.126773 4.724892 17 C 1.330351 2.531949 3.736966 2.532325 3.492704 18 H 2.126735 3.528739 4.269018 2.840860 4.373648 19 H 2.126498 2.821431 4.558310 3.521423 3.852645 6 7 8 9 10 6 H 0.000000 7 C 2.185934 0.000000 8 H 2.678615 1.076403 0.000000 9 H 4.332993 2.222697 2.554089 0.000000 10 H 2.553468 3.334479 4.332650 4.573840 0.000000 11 S 3.487637 2.541988 3.488191 2.551029 2.550812 12 O 3.660629 2.964978 3.661984 3.187833 3.186987 13 O 4.772304 3.825729 4.772905 3.217422 3.216914 14 C 4.981474 3.491814 4.063818 2.769762 4.672623 15 H 5.635003 3.851394 4.203892 2.626139 5.561333 16 H 5.573676 4.372852 4.971669 3.847132 5.062089 17 C 4.064949 4.047201 4.981261 4.672940 2.769615 18 H 4.972849 4.724555 5.573123 5.062071 3.846980 19 H 4.205483 4.683936 5.635179 5.561694 2.626319 11 12 13 14 15 11 S 0.000000 12 O 1.440627 0.000000 13 O 1.439023 2.468578 0.000000 14 C 3.747728 5.037421 3.835355 0.000000 15 H 4.258546 5.410863 4.346316 1.080953 0.000000 16 H 4.537871 5.903842 4.454743 1.081547 1.805282 17 C 3.747507 5.036976 3.834608 3.096678 4.176155 18 H 4.537470 5.903327 4.453887 2.915089 3.961584 19 H 4.258287 5.410273 4.345188 4.176073 5.254525 16 17 18 19 16 H 0.000000 17 C 2.915382 0.000000 18 H 2.366680 1.081554 0.000000 19 H 3.961742 1.080861 1.805257 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 1.246958 -0.032687 0.749707 2 6 0 -0.139390 0.374110 1.224380 3 6 0 -0.138720 0.405809 -1.214766 4 6 0 1.247542 -0.012908 -0.749658 5 6 0 -0.380048 1.770019 0.698157 6 1 0 -0.534548 2.594683 1.372655 7 6 0 -0.378957 1.787602 -0.652862 8 1 0 -0.532636 2.629495 -1.305733 9 1 0 -0.339203 0.278053 -2.283831 10 1 0 -0.340026 0.219497 2.289634 11 16 0 -1.138080 -0.550936 -0.007361 12 8 0 -2.522995 -0.154214 -0.002062 13 8 0 -0.838104 -1.958234 -0.025088 14 6 0 2.267680 -0.305162 -1.551981 15 1 0 2.205012 -0.272686 -2.630627 16 1 0 3.242455 -0.603609 -1.190750 17 6 0 2.266868 -0.345788 1.544430 18 1 0 3.241632 -0.635009 1.175722 19 1 0 2.203798 -0.341825 2.623443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5964231 1.0121289 0.9742436 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 352.0962933836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003986 0.000649 0.000328 Ang= -0.46 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) = -0.231002874468E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9993 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 -0.000149084 -0.000033221 0.000069825 2 6 -0.000063150 0.000157294 0.000147487 3 6 -0.000119090 0.000044814 -0.000025780 4 6 -0.000021931 -0.000123903 -0.000006838 5 6 -0.000103655 0.000019748 0.000068634 6 1 0.000000103 -0.000024666 0.000003874 7 6 0.000097762 0.000090666 -0.000063794 8 1 0.000002761 0.000010751 0.000041542 9 1 -0.000051470 0.000091896 -0.000071152 10 1 0.000013188 -0.000006577 -0.000025544 11 16 0.000213462 -0.000158248 -0.000136315 12 8 0.000076196 -0.000025975 0.000027324 13 8 0.000000115 -0.000110954 -0.000026534 14 6 0.000010031 0.000066913 0.000016171 15 1 0.000007670 -0.000000683 -0.000021800 16 1 0.000018912 -0.000008791 -0.000005876 17 6 0.000051968 -0.000012326 0.000037336 18 1 0.000013743 0.000006209 -0.000003626 19 1 0.000002470 0.000017051 -0.000024934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213462 RMS 0.000071241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302060 RMS 0.000086169 Search for a local minimum. Step number 13 out of a maximum of 101 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 5 8 7 9 10 11 12 13 DE= -2.23D-05 DEPred=-2.28D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.7798D-01 7.9606D-02 Trust test= 9.81D-01 RLast= 2.65D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 0 -1 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00530 0.01203 0.01273 0.01660 0.01798 Eigenvalues --- 0.02181 0.02740 0.02891 0.02980 0.02993 Eigenvalues --- 0.03305 0.03359 0.04499 0.06761 0.09038 Eigenvalues --- 0.10068 0.10621 0.11844 0.15722 0.15982 Eigenvalues --- 0.15999 0.16001 0.16011 0.16022 0.19118 Eigenvalues --- 0.20279 0.23518 0.24648 0.25210 0.27145 Eigenvalues --- 0.27557 0.28253 0.29015 0.32072 0.33103 Eigenvalues --- 0.33954 0.34535 0.35547 0.35742 0.35910 Eigenvalues --- 0.35921 0.35981 0.36263 0.37446 0.47734 Eigenvalues --- 0.52409 0.59053 0.60469 1.00079 1.04754 Eigenvalues --- 1.10350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.96450891D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78148 0.08026 0.08869 0.04957 Iteration 1 RMS(Cart)= 0.00062683 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87385 0.00005 -0.00033 0.00039 0.00006 2.87391 R2 2.83364 -0.00005 0.00003 -0.00030 -0.00028 2.83336 R3 2.51400 -0.00006 0.00001 -0.00005 -0.00004 2.51396 R4 2.85554 -0.00005 -0.00038 0.00014 -0.00025 2.85530 R5 2.06916 0.00002 0.00015 0.00002 0.00016 2.06933 R6 2.87423 0.00001 0.00000 -0.00020 -0.00020 2.87403 R7 2.85518 0.00013 -0.00007 0.00013 0.00006 2.85523 R8 2.06959 -0.00012 0.00022 -0.00055 -0.00033 2.06926 R9 3.47006 0.00027 -0.00031 0.00074 0.00043 3.47049 R10 2.51399 -0.00006 -0.00011 0.00004 -0.00008 2.51391 R11 2.03432 -0.00002 -0.00002 -0.00007 -0.00010 2.03423 R12 2.55327 -0.00009 0.00001 -0.00022 -0.00020 2.55307 R13 2.03411 0.00004 -0.00017 0.00030 0.00013 2.03424 R14 2.72239 0.00007 -0.00001 0.00005 0.00005 2.72244 R15 2.71936 0.00010 -0.00002 0.00010 0.00008 2.71944 R16 2.04270 -0.00002 -0.00001 -0.00004 -0.00004 2.04266 R17 2.04383 -0.00001 -0.00002 -0.00003 -0.00004 2.04378 R18 2.04384 -0.00002 0.00002 -0.00005 -0.00003 2.04381 R19 2.04253 0.00003 0.00001 0.00008 0.00009 2.04262 A1 1.88486 0.00000 0.00008 -0.00014 -0.00006 1.88480 A2 2.18386 -0.00005 -0.00019 -0.00006 -0.00025 2.18361 A3 2.21446 0.00005 0.00012 0.00019 0.00031 2.21477 A4 1.85833 0.00003 0.00026 -0.00007 0.00018 1.85852 A5 2.01853 -0.00001 0.00030 -0.00023 0.00007 2.01860 A6 2.02646 0.00000 0.00000 0.00006 0.00007 2.02652 A7 1.85768 -0.00008 0.00028 0.00072 0.00100 1.85868 A8 2.01888 -0.00001 0.00017 -0.00075 -0.00057 2.01830 A9 1.72291 0.00017 0.00010 0.00018 0.00028 1.72319 A10 2.02708 -0.00002 0.00025 -0.00076 -0.00051 2.02657 A11 1.71675 0.00025 -0.00002 0.00043 0.00041 1.71715 A12 2.07310 -0.00025 -0.00078 0.00050 -0.00028 2.07282 A13 1.88498 0.00002 -0.00014 -0.00015 -0.00029 1.88470 A14 2.21485 -0.00001 0.00012 0.00009 0.00022 2.21507 A15 2.18335 -0.00001 0.00001 0.00006 0.00007 2.18342 A16 2.10868 0.00002 -0.00033 0.00026 -0.00007 2.10862 A17 1.93918 -0.00003 -0.00011 -0.00005 -0.00016 1.93901 A18 2.23528 0.00001 0.00043 -0.00021 0.00022 2.23550 A19 1.93917 0.00006 0.00007 -0.00029 -0.00022 1.93895 A20 2.10882 -0.00003 -0.00004 0.00009 0.00005 2.10887 A21 2.23514 -0.00003 -0.00003 0.00020 0.00017 2.23531 A22 1.96289 -0.00004 -0.00003 0.00000 -0.00003 1.96286 A23 1.96924 -0.00004 -0.00002 0.00000 -0.00002 1.96922 A24 2.05981 0.00000 0.00008 -0.00025 -0.00017 2.05964 A25 2.15406 -0.00001 -0.00001 -0.00001 -0.00002 2.15404 A26 2.15353 0.00000 0.00000 0.00000 0.00000 2.15353 A27 1.97559 0.00001 0.00001 0.00002 0.00002 1.97561 A28 2.15344 0.00000 -0.00008 0.00008 0.00000 2.15344 A29 2.15407 0.00000 0.00009 -0.00008 0.00001 2.15407 A30 1.97566 0.00000 -0.00001 0.00000 0.00000 1.97566 D1 -1.05739 0.00003 0.00003 -0.00052 -0.00049 -1.05788 D2 2.94595 0.00001 -0.00045 -0.00035 -0.00080 2.94515 D3 2.08297 -0.00002 0.00006 0.00015 0.00022 2.08319 D4 -0.19687 -0.00004 -0.00041 0.00032 -0.00010 -0.19696 D5 -0.00037 -0.00009 -0.00010 0.00056 0.00046 0.00008 D6 3.14064 -0.00014 -0.00059 0.00026 -0.00033 3.14031 D7 -3.14071 -0.00004 -0.00014 -0.00013 -0.00027 -3.14097 D8 0.00030 -0.00009 -0.00063 -0.00043 -0.00105 -0.00075 D9 3.13775 0.00003 0.00009 -0.00065 -0.00056 3.13720 D10 0.00187 0.00003 0.00009 -0.00039 -0.00030 0.00157 D11 -0.00530 -0.00003 0.00013 0.00015 0.00028 -0.00502 D12 -3.14118 -0.00003 0.00013 0.00041 0.00054 -3.14064 D13 -2.05865 0.00001 -0.00007 0.00017 0.00011 -2.05854 D14 1.09286 -0.00002 0.00020 0.00057 0.00077 1.09362 D15 0.21668 0.00002 0.00058 -0.00016 0.00042 0.21711 D16 -2.91499 0.00000 0.00084 0.00024 0.00108 -2.91391 D17 1.05827 0.00000 -0.00018 -0.00032 -0.00050 1.05777 D18 -2.08276 0.00005 0.00029 -0.00003 0.00027 -2.08249 D19 -2.94454 -0.00011 0.00055 -0.00132 -0.00077 -2.94531 D20 0.19762 -0.00006 0.00103 -0.00103 0.00000 0.19762 D21 -0.71249 -0.00030 -0.00025 -0.00099 -0.00124 -0.71373 D22 2.42967 -0.00026 0.00022 -0.00070 -0.00048 2.42920 D23 -1.09417 0.00000 0.00042 0.00042 0.00084 -1.09333 D24 2.05845 -0.00007 0.00027 -0.00009 0.00017 2.05863 D25 2.91329 0.00010 -0.00028 0.00142 0.00114 2.91443 D26 -0.21727 0.00003 -0.00043 0.00090 0.00048 -0.21679 D27 0.68109 0.00025 0.00058 0.00091 0.00149 0.68258 D28 -2.44947 0.00018 0.00043 0.00040 0.00082 -2.44865 D29 2.92947 0.00005 0.00036 0.00051 0.00087 2.93034 D30 -0.97101 -0.00003 0.00043 0.00014 0.00057 -0.97044 D31 1.04150 0.00005 0.00006 -0.00036 -0.00031 1.04119 D32 -2.85898 -0.00003 0.00013 -0.00073 -0.00061 -2.85959 D33 -1.15894 0.00002 0.00020 -0.00001 0.00019 -1.15875 D34 1.22377 -0.00005 0.00027 -0.00038 -0.00011 1.22366 D35 3.14108 0.00001 -0.00014 0.00025 0.00011 3.14119 D36 0.00444 0.00004 0.00042 0.00027 0.00069 0.00513 D37 -0.00119 -0.00004 -0.00071 -0.00010 -0.00080 -0.00200 D38 -3.13783 -0.00001 -0.00014 -0.00008 -0.00022 -3.13806 D39 0.00091 0.00002 -0.00039 -0.00072 -0.00111 -0.00019 D40 3.13047 0.00009 -0.00022 -0.00016 -0.00038 3.13009 D41 -3.12986 -0.00002 -0.00009 -0.00029 -0.00039 -3.13025 D42 -0.00030 0.00006 0.00007 0.00027 0.00034 0.00004 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-9.685464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296142 0.400604 -0.555447 2 6 0 0.060151 1.047605 -0.789342 3 6 0 0.230580 -0.363538 1.192261 4 6 0 -1.191404 -0.467073 0.662836 5 6 0 0.359969 1.871733 0.441070 6 1 0 0.480388 2.939327 0.373822 7 6 0 0.454535 1.089943 1.538855 8 1 0 0.667889 1.389282 2.550619 9 1 0 0.502805 -1.090634 1.964439 10 1 0 0.183520 1.555647 -1.751520 11 16 0 1.127750 -0.398162 -0.409809 12 8 0 2.515452 -0.036721 -0.271517 13 8 0 0.806409 -1.553859 -1.204798 14 6 0 -2.157419 -1.204280 1.204177 15 1 0 -2.018612 -1.811901 2.087318 16 1 0 -3.159856 -1.259999 0.802047 17 6 0 -2.373799 0.587312 -1.312793 18 1 0 -3.324977 0.108978 -1.122582 19 1 0 -2.385958 1.228004 -2.183272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520806 0.000000 3 C 2.443211 2.438672 0.000000 4 C 1.499348 2.443248 1.520871 0.000000 5 C 2.428986 1.510957 2.361666 2.815307 0.000000 6 H 3.234922 2.260124 3.411915 3.805519 1.076466 7 C 2.815343 2.361743 1.510923 2.429161 1.351025 8 H 3.805595 3.411954 2.260255 3.235236 2.185811 9 H 3.436543 3.514445 1.095004 2.225611 3.334168 10 H 2.225785 1.095040 3.514447 3.436703 2.222272 11 S 2.556265 1.836860 1.836503 2.556128 2.542815 12 O 3.847092 2.733570 2.733147 3.846946 2.965819 13 O 2.943180 2.738087 2.737579 2.942859 3.826601 14 C 2.532533 3.736672 2.531705 1.330304 4.047398 15 H 3.521555 4.557763 2.820948 2.126496 4.683689 16 H 2.841446 4.269192 3.528592 2.126714 4.725168 17 C 1.330330 2.531795 3.736604 2.532370 3.492744 18 H 2.126701 3.528620 4.268929 2.841071 4.373916 19 H 2.126524 2.821176 4.557796 3.521445 3.852489 6 7 8 9 10 6 H 0.000000 7 C 2.185908 0.000000 8 H 2.678851 1.076472 0.000000 9 H 4.332569 2.222244 2.553594 0.000000 10 H 2.553385 3.334200 4.332515 4.573084 0.000000 11 S 3.488838 2.542630 3.488633 2.550908 2.551299 12 O 3.662624 2.965501 3.662161 3.187629 3.188095 13 O 4.773579 3.826374 4.773303 3.217269 3.218063 14 C 4.981666 3.492530 4.064706 2.769062 4.672615 15 H 5.635179 3.852008 4.204701 2.625428 5.561155 16 H 5.573965 4.373663 4.972708 3.846417 5.062285 17 C 4.064853 4.047716 4.982066 4.672324 2.769483 18 H 4.973017 4.725489 5.574456 5.061688 3.846812 19 H 4.205151 4.684195 5.635753 5.560984 2.626020 11 12 13 14 15 11 S 0.000000 12 O 1.440653 0.000000 13 O 1.439063 2.468511 0.000000 14 C 3.747948 5.037518 3.835315 0.000000 15 H 4.258392 5.410462 4.345729 1.080930 0.000000 16 H 4.538163 5.904071 4.454777 1.081523 1.805258 17 C 3.747985 5.037703 3.835363 3.097057 4.176499 18 H 4.537843 5.903910 4.454227 2.915758 3.962300 19 H 4.258607 5.410930 4.345962 4.176487 5.254893 16 17 18 19 16 H 0.000000 17 C 2.915989 0.000000 18 H 2.367606 1.081537 0.000000 19 H 3.962474 1.080910 1.805280 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 1.247620 -0.022197 0.749710 2 6 0 -0.138418 0.391785 1.219143 3 6 0 -0.138729 0.389403 -1.219529 4 6 0 1.247472 -0.023753 -0.749638 5 6 0 -0.378801 1.780298 0.673945 6 1 0 -0.532671 2.614127 1.337145 7 6 0 -0.379122 1.778953 -0.677079 8 1 0 -0.533299 2.611595 -1.341705 9 1 0 -0.339270 0.247190 -2.286577 10 1 0 -0.338995 0.251717 2.286505 11 16 0 -1.138503 -0.551085 0.000586 12 8 0 -2.523435 -0.154296 0.000169 13 8 0 -0.838777 -1.958589 0.001621 14 6 0 2.267023 -0.327332 -1.548427 15 1 0 2.203610 -0.310037 -2.627357 16 1 0 3.241851 -0.621220 -1.183689 17 6 0 2.267348 -0.324955 1.548629 18 1 0 3.241790 -0.620199 1.183917 19 1 0 2.204367 -0.305944 2.627535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959380 1.0120017 0.9739123 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 352.0755874005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006886 -0.000139 0.000115 Ang= 0.79 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) = -0.231008658256E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9993 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 -0.000024512 -0.000042303 -0.000040669 2 6 0.000082805 -0.000021416 -0.000028517 3 6 0.000039376 -0.000063895 0.000042075 4 6 0.000011733 0.000047518 0.000030054 5 6 0.000009297 -0.000020064 -0.000061764 6 1 0.000002821 0.000003646 0.000012982 7 6 -0.000029342 -0.000014054 -0.000003056 8 1 0.000000408 -0.000007032 0.000002603 9 1 0.000001700 0.000007691 0.000007200 10 1 -0.000013894 -0.000018350 0.000031037 11 16 -0.000062706 0.000103870 0.000039069 12 8 -0.000011077 0.000018358 -0.000009242 13 8 -0.000020952 -0.000001342 -0.000024846 14 6 -0.000011495 0.000001897 0.000001127 15 1 0.000001601 -0.000000434 -0.000002388 16 1 0.000003898 -0.000003971 -0.000006236 17 6 0.000018589 -0.000014012 0.000004647 18 1 0.000002562 0.000012648 0.000003736 19 1 -0.000000811 0.000011246 0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103870 RMS 0.000029332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126437 RMS 0.000033591 Search for a local minimum. Step number 14 out of a maximum of 101 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 5 8 7 9 10 11 12 13 14 DE= -5.78D-07 DEPred=-9.69D-07 R= 5.97D-01 Trust test= 5.97D-01 RLast= 4.53D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 1 0 -1 0 -1 1 1 0 -1 0 Eigenvalues --- 0.00527 0.01205 0.01276 0.01662 0.01829 Eigenvalues --- 0.02273 0.02742 0.02896 0.02974 0.02988 Eigenvalues --- 0.03299 0.03477 0.04477 0.06762 0.09061 Eigenvalues --- 0.10280 0.10604 0.12476 0.15743 0.15975 Eigenvalues --- 0.15999 0.16002 0.16009 0.16070 0.19254 Eigenvalues --- 0.20555 0.23308 0.24660 0.25208 0.27080 Eigenvalues --- 0.27470 0.28245 0.28957 0.31806 0.33367 Eigenvalues --- 0.34285 0.34653 0.35582 0.35741 0.35886 Eigenvalues --- 0.35924 0.35971 0.36281 0.37281 0.47989 Eigenvalues --- 0.55167 0.59042 0.60560 1.01544 1.04672 Eigenvalues --- 1.22396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.23460682D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76973 0.25094 -0.00330 -0.01429 -0.00307 Iteration 1 RMS(Cart)= 0.00027670 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87391 0.00001 0.00003 0.00006 0.00009 2.87399 R2 2.83336 0.00000 0.00007 -0.00001 0.00005 2.83341 R3 2.51396 -0.00002 0.00001 -0.00005 -0.00004 2.51392 R4 2.85530 -0.00002 0.00010 -0.00011 -0.00001 2.85529 R5 2.06933 -0.00004 -0.00005 -0.00006 -0.00011 2.06922 R6 2.87403 -0.00001 0.00004 0.00001 0.00005 2.87408 R7 2.85523 -0.00005 0.00001 0.00000 0.00000 2.85523 R8 2.06926 0.00000 0.00005 -0.00008 -0.00002 2.06923 R9 3.47049 -0.00005 -0.00007 0.00007 0.00000 3.47049 R10 2.51391 0.00000 0.00003 -0.00004 -0.00001 2.51391 R11 2.03423 0.00000 0.00002 -0.00002 0.00001 2.03423 R12 2.55307 0.00001 0.00005 -0.00002 0.00003 2.55310 R13 2.03424 0.00000 -0.00001 0.00002 0.00001 2.03424 R14 2.72244 -0.00001 -0.00001 0.00001 0.00000 2.72244 R15 2.71944 0.00002 -0.00002 0.00005 0.00003 2.71947 R16 2.04266 0.00000 0.00001 -0.00002 -0.00001 2.04266 R17 2.04378 0.00000 0.00001 -0.00002 0.00000 2.04378 R18 2.04381 -0.00001 0.00001 -0.00003 -0.00002 2.04379 R19 2.04262 0.00000 -0.00002 0.00003 0.00001 2.04263 A1 1.88480 -0.00001 0.00001 -0.00004 -0.00003 1.88477 A2 2.18361 -0.00001 0.00007 -0.00011 -0.00004 2.18357 A3 2.21477 0.00002 -0.00008 0.00015 0.00007 2.21484 A4 1.85852 0.00000 -0.00007 -0.00005 -0.00012 1.85839 A5 2.01860 -0.00001 -0.00005 -0.00005 -0.00010 2.01850 A6 2.02652 0.00000 -0.00001 0.00002 0.00002 2.02654 A7 1.85868 0.00004 -0.00026 -0.00002 -0.00028 1.85840 A8 2.01830 0.00000 0.00011 0.00003 0.00014 2.01844 A9 1.72319 -0.00007 -0.00010 0.00006 -0.00004 1.72315 A10 2.02657 0.00000 0.00010 -0.00008 0.00002 2.02659 A11 1.71715 -0.00010 -0.00007 -0.00006 -0.00013 1.71703 A12 2.07282 0.00011 0.00014 0.00007 0.00021 2.07303 A13 1.88470 -0.00002 0.00007 -0.00001 0.00007 1.88476 A14 2.21507 0.00000 -0.00006 -0.00005 -0.00011 2.21496 A15 2.18342 0.00002 -0.00001 0.00005 0.00004 2.18346 A16 2.10862 0.00001 0.00005 0.00004 0.00010 2.10871 A17 1.93901 0.00000 0.00004 -0.00003 0.00001 1.93902 A18 2.23550 -0.00001 -0.00009 -0.00001 -0.00010 2.23540 A19 1.93895 -0.00003 0.00005 0.00001 0.00006 1.93901 A20 2.10887 0.00001 -0.00001 -0.00005 -0.00006 2.10881 A21 2.23531 0.00002 -0.00004 0.00004 0.00000 2.23531 A22 1.96286 0.00002 0.00001 0.00001 0.00003 1.96289 A23 1.96922 0.00001 0.00001 0.00001 0.00002 1.96924 A24 2.05964 0.00000 0.00003 0.00006 0.00009 2.05973 A25 2.15404 0.00000 0.00001 -0.00001 0.00000 2.15403 A26 2.15353 0.00000 0.00000 -0.00002 -0.00002 2.15351 A27 1.97561 0.00000 -0.00001 0.00003 0.00002 1.97563 A28 2.15344 0.00000 0.00001 0.00002 0.00003 2.15347 A29 2.15407 0.00000 -0.00001 -0.00002 -0.00003 2.15405 A30 1.97566 0.00000 0.00000 0.00000 0.00000 1.97566 D1 -1.05788 -0.00002 0.00015 -0.00012 0.00003 -1.05785 D2 2.94515 -0.00001 0.00026 -0.00006 0.00020 2.94536 D3 2.08319 -0.00001 -0.00005 -0.00048 -0.00053 2.08265 D4 -0.19696 0.00000 0.00006 -0.00042 -0.00036 -0.19733 D5 0.00008 0.00002 -0.00017 0.00004 -0.00013 -0.00005 D6 3.14031 0.00005 0.00009 0.00009 0.00018 3.14049 D7 -3.14097 0.00001 0.00003 0.00041 0.00045 -3.14053 D8 -0.00075 0.00004 0.00029 0.00046 0.00076 0.00001 D9 3.13720 0.00000 0.00015 0.00047 0.00062 3.13781 D10 0.00157 -0.00002 0.00009 0.00006 0.00015 0.00172 D11 -0.00502 0.00002 -0.00009 0.00004 -0.00006 -0.00507 D12 -3.14064 0.00000 -0.00015 -0.00037 -0.00052 -3.14117 D13 -2.05854 0.00000 -0.00002 0.00008 0.00006 -2.05848 D14 1.09362 0.00002 -0.00015 0.00014 -0.00001 1.09361 D15 0.21711 -0.00002 -0.00015 -0.00002 -0.00017 0.21693 D16 -2.91391 0.00001 -0.00028 0.00003 -0.00025 -2.91416 D17 1.05777 0.00001 0.00018 -0.00003 0.00015 1.05792 D18 -2.08249 -0.00002 -0.00007 -0.00008 -0.00014 -2.08263 D19 -2.94531 0.00004 0.00017 -0.00013 0.00004 -2.94526 D20 0.19762 0.00001 -0.00008 -0.00018 -0.00025 0.19737 D21 -0.71373 0.00013 0.00035 0.00002 0.00036 -0.71337 D22 2.42920 0.00010 0.00009 -0.00003 0.00006 2.42926 D23 -1.09333 -0.00001 -0.00020 0.00003 -0.00017 -1.09350 D24 2.05863 0.00002 -0.00008 -0.00005 -0.00013 2.05850 D25 2.91443 -0.00004 -0.00019 0.00007 -0.00013 2.91431 D26 -0.21679 -0.00001 -0.00008 -0.00001 -0.00009 -0.21688 D27 0.68258 -0.00011 -0.00038 0.00007 -0.00031 0.68227 D28 -2.44865 -0.00008 -0.00026 -0.00001 -0.00027 -2.44892 D29 2.93034 -0.00002 -0.00017 -0.00008 -0.00025 2.93009 D30 -0.97044 0.00002 -0.00010 0.00003 -0.00007 -0.97051 D31 1.04119 -0.00002 0.00014 -0.00006 0.00007 1.04127 D32 -2.85959 0.00001 0.00021 0.00005 0.00026 -2.85932 D33 -1.15875 -0.00001 -0.00002 0.00004 0.00003 -1.15872 D34 1.22366 0.00003 0.00006 0.00015 0.00021 1.22387 D35 3.14119 -0.00002 -0.00003 -0.00020 -0.00022 3.14096 D36 0.00513 -0.00001 -0.00022 0.00028 0.00006 0.00519 D37 -0.00200 0.00001 0.00027 -0.00014 0.00013 -0.00186 D38 -3.13806 0.00002 0.00008 0.00033 0.00042 -3.13764 D39 -0.00019 -0.00002 0.00021 -0.00009 0.00012 -0.00007 D40 3.13009 -0.00005 0.00009 -0.00001 0.00008 3.13017 D41 -3.13025 0.00001 0.00007 -0.00003 0.00004 -3.13021 D42 0.00004 -0.00002 -0.00006 0.00005 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.047120D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4993 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3303 -DE/DX = 0.0 ! ! R4 R(2,5) 1.511 -DE/DX = 0.0 ! ! R5 R(2,10) 1.095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5209 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,9) 1.095 -DE/DX = 0.0 ! ! R9 R(3,11) 1.8365 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.3303 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0765 -DE/DX = 0.0 ! ! R12 R(5,7) 1.351 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0765 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4407 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4391 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0815 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0815 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9909 -DE/DX = 0.0 ! ! A2 A(2,1,17) 125.1119 -DE/DX = 0.0 ! ! A3 A(4,1,17) 126.8972 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.4853 -DE/DX = 0.0 ! ! A5 A(1,2,10) 115.6575 -DE/DX = 0.0 ! ! A6 A(5,2,10) 116.1112 -DE/DX = 0.0 ! ! A7 A(4,3,7) 106.4947 -DE/DX = 0.0 ! ! A8 A(4,3,9) 115.6401 -DE/DX = 0.0 ! ! A9 A(4,3,11) 98.7314 -DE/DX = -0.0001 ! ! A10 A(7,3,9) 116.1138 -DE/DX = 0.0 ! ! A11 A(7,3,11) 98.3857 -DE/DX = -0.0001 ! ! A12 A(9,3,11) 118.7636 -DE/DX = 0.0001 ! ! A13 A(1,4,3) 107.9851 -DE/DX = 0.0 ! ! A14 A(1,4,14) 126.9141 -DE/DX = 0.0 ! ! A15 A(3,4,14) 125.1007 -DE/DX = 0.0 ! ! A16 A(2,5,6) 120.8148 -DE/DX = 0.0 ! ! A17 A(2,5,7) 111.0972 -DE/DX = 0.0 ! ! A18 A(6,5,7) 128.0847 -DE/DX = 0.0 ! ! A19 A(3,7,5) 111.0938 -DE/DX = 0.0 ! ! A20 A(3,7,8) 120.8293 -DE/DX = 0.0 ! ! A21 A(5,7,8) 128.0737 -DE/DX = 0.0 ! ! A22 A(3,11,12) 112.4636 -DE/DX = 0.0 ! ! A23 A(3,11,13) 112.8283 -DE/DX = 0.0 ! ! A24 A(12,11,13) 118.0087 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.4173 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.388 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.1941 -DE/DX = 0.0 ! ! A28 A(1,17,18) 123.3831 -DE/DX = 0.0 ! ! A29 A(1,17,19) 123.4194 -DE/DX = 0.0 ! ! A30 A(18,17,19) 113.1967 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -60.6123 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 168.7449 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 119.3578 -DE/DX = 0.0 ! ! D4 D(17,1,2,10) -11.285 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 179.9265 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -179.9646 -DE/DX = 0.0 ! ! D8 D(17,1,4,14) -0.0429 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 179.7481 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 0.0899 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -0.2875 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -179.9457 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -117.9459 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) 62.66 -DE/DX = 0.0 ! ! D15 D(10,2,5,6) 12.4393 -DE/DX = 0.0 ! ! D16 D(10,2,5,7) -166.9548 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 60.6055 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) -119.3179 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -168.7536 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 11.3229 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) -40.8938 -DE/DX = 0.0001 ! ! D22 D(11,3,4,14) 139.1828 -DE/DX = 0.0001 ! ! D23 D(4,3,7,5) -62.6434 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) 117.9506 -DE/DX = 0.0 ! ! D25 D(9,3,7,5) 166.9847 -DE/DX = 0.0 ! ! D26 D(9,3,7,8) -12.4214 -DE/DX = 0.0 ! ! D27 D(11,3,7,5) 39.1089 -DE/DX = -0.0001 ! ! D28 D(11,3,7,8) -140.2972 -DE/DX = -0.0001 ! ! D29 D(4,3,11,12) 167.8961 -DE/DX = 0.0 ! ! D30 D(4,3,11,13) -55.6021 -DE/DX = 0.0 ! ! D31 D(7,3,11,12) 59.656 -DE/DX = 0.0 ! ! D32 D(7,3,11,13) -163.8422 -DE/DX = 0.0 ! ! D33 D(9,3,11,12) -66.3914 -DE/DX = 0.0 ! ! D34 D(9,3,11,13) 70.1104 -DE/DX = 0.0 ! ! D35 D(1,4,14,15) 179.9767 -DE/DX = 0.0 ! ! D36 D(1,4,14,16) 0.2938 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) -0.1144 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -179.7973 -DE/DX = 0.0 ! ! D39 D(2,5,7,3) -0.0111 -DE/DX = 0.0 ! ! D40 D(2,5,7,8) 179.3411 -DE/DX = 0.0 ! ! D41 D(6,5,7,3) -179.35 -DE/DX = 0.0 ! ! D42 D(6,5,7,8) 0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296142 0.400604 -0.555447 2 6 0 0.060151 1.047605 -0.789342 3 6 0 0.230580 -0.363538 1.192261 4 6 0 -1.191404 -0.467073 0.662836 5 6 0 0.359969 1.871733 0.441070 6 1 0 0.480388 2.939327 0.373822 7 6 0 0.454535 1.089943 1.538855 8 1 0 0.667889 1.389282 2.550619 9 1 0 0.502805 -1.090634 1.964439 10 1 0 0.183520 1.555647 -1.751520 11 16 0 1.127750 -0.398162 -0.409809 12 8 0 2.515452 -0.036721 -0.271517 13 8 0 0.806409 -1.553859 -1.204798 14 6 0 -2.157419 -1.204280 1.204177 15 1 0 -2.018612 -1.811901 2.087318 16 1 0 -3.159856 -1.259999 0.802047 17 6 0 -2.373799 0.587312 -1.312793 18 1 0 -3.324977 0.108978 -1.122582 19 1 0 -2.385958 1.228004 -2.183272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520806 0.000000 3 C 2.443211 2.438672 0.000000 4 C 1.499348 2.443248 1.520871 0.000000 5 C 2.428986 1.510957 2.361666 2.815307 0.000000 6 H 3.234922 2.260124 3.411915 3.805519 1.076466 7 C 2.815343 2.361743 1.510923 2.429161 1.351025 8 H 3.805595 3.411954 2.260255 3.235236 2.185811 9 H 3.436543 3.514445 1.095004 2.225611 3.334168 10 H 2.225785 1.095040 3.514447 3.436703 2.222272 11 S 2.556265 1.836860 1.836503 2.556128 2.542815 12 O 3.847092 2.733570 2.733147 3.846946 2.965819 13 O 2.943180 2.738087 2.737579 2.942859 3.826601 14 C 2.532533 3.736672 2.531705 1.330304 4.047398 15 H 3.521555 4.557763 2.820948 2.126496 4.683689 16 H 2.841446 4.269192 3.528592 2.126714 4.725168 17 C 1.330330 2.531795 3.736604 2.532370 3.492744 18 H 2.126701 3.528620 4.268929 2.841071 4.373916 19 H 2.126524 2.821176 4.557796 3.521445 3.852489 6 7 8 9 10 6 H 0.000000 7 C 2.185908 0.000000 8 H 2.678851 1.076472 0.000000 9 H 4.332569 2.222244 2.553594 0.000000 10 H 2.553385 3.334200 4.332515 4.573084 0.000000 11 S 3.488838 2.542630 3.488633 2.550908 2.551299 12 O 3.662624 2.965501 3.662161 3.187629 3.188095 13 O 4.773579 3.826374 4.773303 3.217269 3.218063 14 C 4.981666 3.492530 4.064706 2.769062 4.672615 15 H 5.635179 3.852008 4.204701 2.625428 5.561155 16 H 5.573965 4.373663 4.972708 3.846417 5.062285 17 C 4.064853 4.047716 4.982066 4.672324 2.769483 18 H 4.973017 4.725489 5.574456 5.061688 3.846812 19 H 4.205151 4.684195 5.635753 5.560984 2.626020 11 12 13 14 15 11 S 0.000000 12 O 1.440653 0.000000 13 O 1.439063 2.468511 0.000000 14 C 3.747948 5.037518 3.835315 0.000000 15 H 4.258392 5.410462 4.345729 1.080930 0.000000 16 H 4.538163 5.904071 4.454777 1.081523 1.805258 17 C 3.747985 5.037703 3.835363 3.097057 4.176499 18 H 4.537843 5.903910 4.454227 2.915758 3.962300 19 H 4.258607 5.410930 4.345962 4.176487 5.254893 16 17 18 19 16 H 0.000000 17 C 2.915989 0.000000 18 H 2.367606 1.081537 0.000000 19 H 3.962474 1.080910 1.805280 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 1.247620 -0.022197 0.749710 2 6 0 -0.138418 0.391785 1.219143 3 6 0 -0.138729 0.389403 -1.219529 4 6 0 1.247472 -0.023753 -0.749638 5 6 0 -0.378801 1.780298 0.673945 6 1 0 -0.532671 2.614127 1.337145 7 6 0 -0.379122 1.778953 -0.677079 8 1 0 -0.533299 2.611595 -1.341705 9 1 0 -0.339270 0.247190 -2.286577 10 1 0 -0.338995 0.251717 2.286505 11 16 0 -1.138503 -0.551085 0.000586 12 8 0 -2.523435 -0.154296 0.000169 13 8 0 -0.838777 -1.958589 0.001621 14 6 0 2.267023 -0.327332 -1.548427 15 1 0 2.203610 -0.310037 -2.627357 16 1 0 3.241851 -0.621220 -1.183689 17 6 0 2.267348 -0.324955 1.548629 18 1 0 3.241790 -0.620199 1.183917 19 1 0 2.204367 -0.305944 2.627535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959380 1.0120017 0.9739123 ********************************************************************** 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 -- -1.20703 -1.11625 -1.06858 -1.01444 -0.99090 Alpha occ. eigenvalues -- -0.89253 -0.88939 -0.78558 -0.72848 -0.72223 Alpha occ. eigenvalues -- -0.65186 -0.64569 -0.60785 -0.57641 -0.56062 Alpha occ. eigenvalues -- -0.55333 -0.53202 -0.52831 -0.51725 -0.51108 Alpha occ. eigenvalues -- -0.47353 -0.46335 -0.45033 -0.43595 -0.43061 Alpha occ. eigenvalues -- -0.42149 -0.41254 -0.38312 -0.36096 Alpha virt. eigenvalues -- -0.01132 0.00983 0.01097 0.05088 0.08833 Alpha virt. eigenvalues -- 0.09105 0.10565 0.11558 0.12179 0.13337 Alpha virt. eigenvalues -- 0.13829 0.14036 0.17704 0.18807 0.19268 Alpha virt. eigenvalues -- 0.19611 0.20043 0.20526 0.20530 0.20686 Alpha virt. eigenvalues -- 0.21345 0.21608 0.22475 0.30448 0.30927 Alpha virt. eigenvalues -- 0.31463 0.32906 0.34966 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11625 -1.06858 -1.01444 -0.99090 1 1 C 1S 0.19730 -0.27173 0.15222 0.32936 0.32696 2 1PX -0.08795 0.03576 0.02060 0.15823 0.02720 3 1PY 0.01838 -0.03012 -0.02944 -0.05860 -0.00696 4 1PZ -0.04529 0.04360 -0.01827 -0.00508 0.21409 5 2 C 1S 0.28642 -0.21793 -0.01129 -0.06573 0.30224 6 1PX -0.01954 -0.07471 0.06652 0.08658 0.07872 7 1PY -0.01577 -0.06405 -0.07112 -0.08550 -0.00881 8 1PZ -0.12657 0.07017 0.00994 0.04020 0.03340 9 3 C 1S 0.28657 -0.21792 -0.01127 -0.06571 -0.30222 10 1PX -0.01955 -0.07475 0.06655 0.08659 -0.07867 11 1PY -0.01557 -0.06421 -0.07117 -0.08557 0.00887 12 1PZ 0.12661 -0.07002 -0.00983 -0.04007 0.03346 13 4 C 1S 0.19734 -0.27174 0.15225 0.32942 -0.32681 14 1PX -0.08796 0.03573 0.02059 0.15824 -0.02717 15 1PY 0.01848 -0.03024 -0.02938 -0.05850 0.00728 16 1PZ 0.04525 -0.04354 0.01830 0.00511 0.21418 17 5 C 1S 0.21918 -0.26176 -0.14012 -0.27633 0.11055 18 1PX 0.00849 -0.03119 0.02178 0.01393 0.01803 19 1PY -0.10013 0.06798 0.01478 0.01002 -0.05482 20 1PZ -0.06288 0.07181 0.04373 0.08778 0.08172 21 6 H 1S 0.05167 -0.07511 -0.04726 -0.09823 0.05409 22 7 C 1S 0.21921 -0.26175 -0.14014 -0.27632 -0.11052 23 1PX 0.00852 -0.03124 0.02176 0.01388 -0.01800 24 1PY -0.10004 0.06783 0.01470 0.00984 0.05497 25 1PZ 0.06305 -0.07194 -0.04376 -0.08782 0.08162 26 8 H 1S 0.05168 -0.07510 -0.04727 -0.09823 -0.05407 27 9 H 1S 0.07889 -0.05863 -0.00118 -0.00988 -0.14870 28 10 H 1S 0.07882 -0.05863 -0.00120 -0.00991 0.14867 29 11 S 1S 0.57111 0.29077 0.00442 -0.00311 0.00002 30 1PX 0.00176 -0.21139 0.28620 -0.14959 -0.00002 31 1PY 0.00472 -0.20158 -0.33015 0.04726 0.00007 32 1PZ -0.00008 0.00016 0.00026 -0.00003 0.10773 33 1D 0 -0.03579 -0.04223 -0.00181 -0.00789 -0.00003 34 1D+1 0.00000 0.00004 -0.00001 0.00002 0.01489 35 1D-1 -0.00006 -0.00006 -0.00007 0.00003 0.01107 36 1D+2 -0.00155 -0.00386 -0.08968 0.04781 -0.00001 37 1D-2 -0.01599 -0.04697 0.00353 -0.01467 0.00001 38 12 O 1S 0.26801 0.35252 -0.52102 0.30271 0.00004 39 1PX 0.19853 0.16237 -0.18694 0.08298 0.00001 40 1PY -0.04846 -0.09020 0.01058 -0.03217 0.00001 41 1PZ 0.00004 0.00009 -0.00003 0.00004 0.02281 42 13 O 1S 0.26592 0.36041 0.55231 -0.16202 0.00005 43 1PX -0.03514 -0.07913 -0.00491 -0.00777 -0.00001 44 1PY 0.20008 0.17107 0.19755 -0.05193 0.00003 45 1PZ -0.00016 -0.00012 -0.00014 0.00004 0.02575 46 14 C 1S 0.04667 -0.11882 0.10520 0.34768 -0.37311 47 1PX -0.03672 0.05379 -0.03288 -0.06585 0.10828 48 1PY 0.00961 -0.02018 0.00427 0.01709 -0.03247 49 1PZ 0.02418 -0.04616 0.03483 0.09108 -0.02736 50 15 H 1S 0.01476 -0.03776 0.03375 0.11957 -0.16287 51 16 H 1S 0.01207 -0.04025 0.04113 0.14901 -0.12113 52 17 C 1S 0.04665 -0.11880 0.10519 0.34764 0.37313 53 1PX -0.03671 0.05379 -0.03289 -0.06587 -0.10829 54 1PY 0.00957 -0.02011 0.00422 0.01696 0.03246 55 1PZ -0.02418 0.04617 -0.03482 -0.09109 -0.02741 56 18 H 1S 0.01207 -0.04025 0.04113 0.14901 0.12114 57 19 H 1S 0.01474 -0.03775 0.03374 0.11956 0.16286 6 7 8 9 10 O O O O O Eigenvalues -- -0.89253 -0.88939 -0.78558 -0.72848 -0.72223 1 1 C 1S -0.05809 -0.06769 -0.27204 -0.00588 -0.15988 2 1PX 0.20669 -0.18394 0.03597 0.10295 0.12598 3 1PY -0.01886 0.06231 -0.03563 -0.07848 0.00338 4 1PZ 0.07352 -0.05610 0.27408 -0.16509 -0.07913 5 2 C 1S -0.20334 0.37371 0.17267 -0.22401 -0.13786 6 1PX -0.02065 -0.06559 -0.17178 -0.13094 -0.10579 7 1PY 0.14963 0.07632 -0.02687 -0.08969 0.25504 8 1PZ 0.03871 0.03005 0.10018 -0.24176 -0.02183 9 3 C 1S -0.20589 -0.37228 0.17258 -0.22402 0.13782 10 1PX -0.02019 0.06582 -0.17185 -0.13088 0.10582 11 1PY 0.14910 -0.07724 -0.02715 -0.08930 -0.25509 12 1PZ -0.03881 0.03047 -0.10005 0.24205 -0.02144 13 4 C 1S -0.05760 0.06818 -0.27211 -0.00579 0.15989 14 1PX 0.20793 0.18246 0.03594 0.10300 -0.12598 15 1PY -0.01938 -0.06215 -0.03616 -0.07816 -0.00357 16 1PZ -0.07393 -0.05553 -0.27398 0.16518 -0.07907 17 5 C 1S 0.36949 0.24050 -0.04444 0.00589 0.32621 18 1PX -0.02664 0.00511 -0.05315 -0.06572 -0.02594 19 1PY 0.15490 -0.07630 -0.08275 0.04825 0.08552 20 1PZ -0.14655 0.17267 0.08318 -0.16073 0.22784 21 6 H 1S 0.18992 0.13592 -0.02187 -0.03204 0.28327 22 7 C 1S 0.36791 -0.24297 -0.04456 0.00580 -0.32614 23 1PX -0.02661 -0.00485 -0.05318 -0.06566 0.02603 24 1PY 0.15572 0.07557 -0.08293 0.04856 -0.08496 25 1PZ 0.14738 0.17151 -0.08290 0.16073 0.22796 26 8 H 1S 0.18905 -0.13718 -0.02198 -0.03209 -0.28316 27 9 H 1S -0.07634 -0.18359 0.15503 -0.22552 0.08237 28 10 H 1S -0.07508 0.18411 0.15510 -0.22545 -0.08233 29 11 S 1S -0.14051 0.00047 0.19621 0.34269 -0.00005 30 1PX -0.13580 0.00042 0.07494 0.07618 0.00000 31 1PY -0.13551 0.00056 0.08962 0.07666 -0.00014 32 1PZ 0.00072 0.16851 -0.00011 -0.00002 -0.13577 33 1D 0 -0.02414 0.00003 0.02685 0.00543 0.00001 34 1D+1 0.00009 0.01829 -0.00001 -0.00001 -0.02129 35 1D-1 0.00003 0.02268 0.00002 0.00000 -0.00198 36 1D+2 -0.02373 0.00006 -0.01461 -0.00206 0.00001 37 1D-2 -0.02252 0.00008 0.01220 0.00731 -0.00002 38 12 O 1S 0.11183 -0.00029 -0.24059 -0.34247 0.00006 39 1PX -0.02305 0.00008 0.07766 0.19360 -0.00003 40 1PY -0.02641 0.00011 0.01872 -0.01771 -0.00005 41 1PZ 0.00019 0.04784 -0.00003 0.00005 -0.04444 42 13 O 1S 0.25580 -0.00080 -0.15356 -0.32841 -0.00001 43 1PX -0.04855 0.00015 0.00216 -0.00797 0.00001 44 1PY -0.00580 0.00006 0.06430 0.18951 -0.00006 45 1PZ 0.00017 0.04204 -0.00007 -0.00012 -0.06768 46 14 C 1S 0.24005 0.31690 0.24937 0.02301 -0.15954 47 1PX 0.04092 0.00466 0.09571 0.08018 -0.16203 48 1PY -0.00059 -0.00358 -0.03714 -0.04077 0.03316 49 1PZ 0.00783 0.01270 -0.16130 0.08471 0.05892 50 15 H 1S 0.10510 0.13787 0.20530 -0.04373 -0.10693 51 16 H 1S 0.13505 0.14572 0.14713 0.07713 -0.15135 52 17 C 1S 0.23788 -0.31857 0.24937 0.02297 0.15951 53 1PX 0.04089 -0.00494 0.09571 0.08014 0.16198 54 1PY -0.00060 0.00363 -0.03691 -0.04095 -0.03315 55 1PZ -0.00775 0.01273 0.16133 -0.08465 0.05889 56 18 H 1S 0.13405 -0.14666 0.14710 0.07712 0.15130 57 19 H 1S 0.10417 -0.13862 0.20531 -0.04374 0.10691 11 12 13 14 15 O O O O O Eigenvalues -- -0.65186 -0.64569 -0.60785 -0.57641 -0.56062 1 1 C 1S -0.24251 0.08960 -0.01100 0.02351 -0.00146 2 1PX -0.02920 0.05724 0.23418 0.16018 -0.13623 3 1PY -0.02751 -0.07148 -0.03472 0.13201 0.18688 4 1PZ -0.11644 0.06509 -0.18936 0.17493 -0.19683 5 2 C 1S 0.13727 0.00810 0.08223 -0.03250 0.01775 6 1PX -0.24029 0.00368 -0.25734 0.04679 0.16244 7 1PY -0.11363 -0.11795 0.15779 0.23059 0.16664 8 1PZ 0.09065 0.24667 0.12060 0.01018 0.00715 9 3 C 1S -0.13719 0.00796 0.08221 -0.03242 0.01790 10 1PX 0.24028 0.00373 -0.25740 0.04674 0.16277 11 1PY 0.11387 -0.11838 0.15757 0.23069 0.16684 12 1PZ 0.09048 -0.24643 -0.12072 -0.01081 -0.00806 13 4 C 1S 0.24243 0.08970 -0.01094 0.02344 -0.00161 14 1PX 0.02909 0.05726 0.23427 0.16015 -0.13642 15 1PY 0.02730 -0.07159 -0.03436 0.13170 0.18740 16 1PZ -0.11654 -0.06501 0.18936 -0.17520 0.19649 17 5 C 1S -0.12534 0.05679 -0.00487 0.00882 0.00105 18 1PX -0.02685 -0.06122 -0.08449 0.09320 0.17049 19 1PY -0.08368 0.32310 -0.14694 -0.24051 0.00563 20 1PZ -0.08309 0.16072 0.18681 -0.06831 0.22464 21 6 H 1S -0.13414 0.25894 0.00988 -0.16141 0.08551 22 7 C 1S 0.12529 0.05693 -0.00483 0.00874 0.00094 23 1PX 0.02683 -0.06130 -0.08455 0.09327 0.17049 24 1PY 0.08329 0.32290 -0.14736 -0.24051 0.00511 25 1PZ -0.08315 -0.16142 -0.18650 0.06879 -0.22469 26 8 H 1S 0.13395 0.25912 0.00985 -0.16156 0.08536 27 9 H 1S -0.16066 0.16335 0.12972 -0.03645 -0.01786 28 10 H 1S 0.16065 0.16343 0.12986 -0.03660 -0.01826 29 11 S 1S 0.00001 0.13825 -0.02765 0.02086 -0.00568 30 1PX 0.00002 -0.06902 -0.03946 -0.25590 -0.14017 31 1PY 0.00025 -0.10730 0.09150 -0.07104 -0.21154 32 1PZ 0.27050 0.00017 -0.00015 0.00015 0.00063 33 1D 0 -0.00004 0.00692 0.01389 -0.02731 -0.02820 34 1D+1 0.00946 0.00002 0.00001 0.00000 -0.00003 35 1D-1 0.01536 0.00003 0.00000 -0.00005 -0.00004 36 1D+2 -0.00002 0.01050 -0.01788 -0.00349 -0.00172 37 1D-2 0.00001 -0.01206 -0.00051 0.01435 0.02509 38 12 O 1S 0.00004 -0.16980 -0.05734 -0.27335 -0.07089 39 1PX -0.00002 0.13012 0.05427 0.28788 0.02063 40 1PY 0.00015 -0.12357 0.06711 -0.19975 -0.27078 41 1PZ 0.15267 0.00015 -0.00012 0.00026 0.00064 42 13 O 1S 0.00006 -0.24606 0.14561 -0.02551 -0.18861 43 1PX 0.00002 -0.08513 -0.00257 -0.26265 -0.23605 44 1PY 0.00008 0.19177 -0.14335 -0.00912 0.20798 45 1PZ 0.14329 -0.00011 0.00006 0.00010 0.00027 46 14 C 1S -0.12441 -0.07589 -0.04077 -0.01304 0.00724 47 1PX -0.27025 -0.18208 0.13119 -0.21595 0.29481 48 1PY 0.09609 0.03088 -0.02256 0.15692 -0.00753 49 1PZ 0.18119 0.08999 0.31026 0.02844 -0.06982 50 15 H 1S -0.17039 -0.08589 -0.22380 -0.01994 0.04397 51 16 H 1S -0.18952 -0.13233 0.13185 -0.16817 0.18029 52 17 C 1S 0.12446 -0.07586 -0.04078 -0.01301 0.00731 53 1PX 0.27030 -0.18198 0.13109 -0.21587 0.29482 54 1PY -0.09599 0.03082 -0.02313 0.15702 -0.00769 55 1PZ 0.18132 -0.08991 -0.31022 -0.02854 0.06926 56 18 H 1S 0.18955 -0.13225 0.13186 -0.16818 0.18041 57 19 H 1S 0.17046 -0.08586 -0.22377 -0.01989 0.04369 16 17 18 19 20 O O O O O Eigenvalues -- -0.55333 -0.53202 -0.52831 -0.51725 -0.51108 1 1 C 1S 0.06192 -0.04177 -0.03086 -0.04322 -0.00326 2 1PX 0.18585 0.09659 0.19123 0.06740 0.10664 3 1PY -0.09731 -0.02949 -0.05367 -0.08060 0.04994 4 1PZ -0.00163 0.07769 -0.00359 0.04447 0.05017 5 2 C 1S -0.06288 0.02612 0.01219 -0.13623 -0.05109 6 1PX -0.20344 -0.03983 -0.11424 -0.07494 -0.07345 7 1PY -0.08793 0.03071 0.02187 -0.18375 0.19769 8 1PZ -0.11932 0.08211 0.39517 0.25032 -0.22179 9 3 C 1S 0.06289 0.02610 -0.01223 0.13613 -0.05135 10 1PX 0.20304 -0.03968 0.11450 0.07488 -0.07367 11 1PY 0.08739 0.03052 -0.02098 0.18460 0.19777 12 1PZ -0.11963 -0.08171 0.39525 0.25039 0.22101 13 4 C 1S -0.06197 -0.04175 0.03094 0.04323 -0.00337 14 1PX -0.18561 0.09634 -0.19143 -0.06721 0.10676 15 1PY 0.09678 -0.02958 0.05384 0.08082 0.04967 16 1PZ -0.00201 -0.07764 -0.00343 0.04425 -0.05040 17 5 C 1S 0.04564 0.02794 -0.06210 0.00169 -0.00193 18 1PX -0.05502 0.03616 -0.02097 -0.06900 -0.03346 19 1PY 0.06223 -0.12096 0.03031 0.28489 -0.05896 20 1PZ 0.02489 -0.17350 -0.00914 0.03531 0.40511 21 6 H 1S 0.07674 -0.13443 -0.01897 0.19249 0.15945 22 7 C 1S -0.04564 0.02801 0.06207 -0.00170 -0.00188 23 1PX 0.05466 0.03628 0.02109 0.06904 -0.03380 24 1PY -0.06221 -0.12064 -0.03024 -0.28479 -0.05921 25 1PZ 0.02542 0.17370 -0.00929 0.03491 -0.40506 26 8 H 1S -0.07691 -0.13439 0.01909 -0.19206 0.15982 27 9 H 1S 0.08304 0.06863 -0.28577 -0.13398 -0.18941 28 10 H 1S -0.08288 0.06897 0.28570 0.13360 -0.18962 29 11 S 1S 0.00004 -0.01791 -0.00004 0.00007 0.05631 30 1PX 0.00016 0.13968 -0.00020 0.00020 0.16149 31 1PY 0.00053 -0.24388 -0.00017 0.00012 0.03988 32 1PZ 0.37763 0.00006 -0.22866 0.08569 -0.00011 33 1D 0 0.00003 0.00132 -0.00003 0.00003 -0.01070 34 1D+1 -0.01737 -0.00002 -0.00348 -0.02404 0.00005 35 1D-1 -0.00879 -0.00006 0.00802 -0.03361 -0.00005 36 1D+2 0.00001 -0.09213 0.00006 -0.00003 -0.05831 37 1D-2 -0.00006 0.01664 0.00003 -0.00005 -0.03065 38 12 O 1S 0.00008 0.25269 -0.00021 0.00015 0.11774 39 1PX -0.00004 -0.49334 0.00034 -0.00021 -0.16255 40 1PY 0.00061 -0.04220 -0.00039 0.00036 0.23185 41 1PZ 0.35910 -0.00015 -0.22268 0.12759 -0.00035 42 13 O 1S 0.00020 -0.29382 0.00009 -0.00005 -0.05331 43 1PX 0.00029 -0.06703 -0.00017 0.00019 0.15186 44 1PY 0.00005 0.50641 -0.00042 0.00033 0.20417 45 1PZ 0.34407 -0.00050 -0.25065 0.15681 -0.00025 46 14 C 1S -0.01786 -0.00706 -0.00357 0.01821 0.02270 47 1PX 0.02494 -0.01728 -0.03526 0.25763 -0.15042 48 1PY 0.01523 0.00251 0.00961 -0.03866 0.09725 49 1PZ -0.33439 0.13854 -0.27485 0.22115 -0.07071 50 15 H 1S 0.22403 -0.10187 0.19043 -0.16397 0.06658 51 16 H 1S -0.06502 0.01855 -0.08334 0.23064 -0.13074 52 17 C 1S 0.01784 -0.00705 0.00358 -0.01818 0.02273 53 1PX -0.02557 -0.01737 0.03525 -0.25782 -0.14966 54 1PY -0.01583 0.00233 -0.01000 0.03944 0.09738 55 1PZ -0.33452 -0.13882 -0.27452 0.22137 0.07002 56 18 H 1S 0.06475 0.01860 0.08334 -0.23092 -0.13014 57 19 H 1S -0.22414 -0.10207 -0.19020 0.16412 0.06614 21 22 23 24 25 O O O O O Eigenvalues -- -0.47353 -0.46335 -0.45033 -0.43595 -0.43061 1 1 C 1S 0.05086 -0.07062 0.04408 0.01842 -0.00195 2 1PX -0.25073 -0.01673 0.10480 -0.05857 -0.01227 3 1PY -0.01239 0.16382 0.24479 0.00687 -0.19948 4 1PZ -0.01486 0.31517 -0.23949 0.00230 -0.07537 5 2 C 1S 0.00518 0.01671 -0.05598 -0.00134 -0.03594 6 1PX 0.25745 0.20205 -0.03651 0.05803 0.00675 7 1PY -0.29648 -0.03494 0.02180 -0.06528 0.14562 8 1PZ 0.02075 -0.04789 0.21520 0.00348 0.07797 9 3 C 1S -0.00515 0.01673 -0.05604 0.00132 -0.03599 10 1PX -0.25727 0.20219 -0.03666 -0.05808 0.00681 11 1PY 0.29638 -0.03508 0.02158 0.06528 0.14563 12 1PZ 0.02029 0.04807 -0.21529 0.00331 -0.07835 13 4 C 1S -0.05092 -0.07065 0.04401 -0.01839 -0.00191 14 1PX 0.25055 -0.01703 0.10497 0.05861 -0.01218 15 1PY 0.01219 0.16319 0.24529 -0.00682 -0.19937 16 1PZ -0.01527 -0.31546 0.23899 0.00242 0.07575 17 5 C 1S 0.00043 -0.01498 -0.01401 -0.00835 0.03845 18 1PX -0.00926 0.22652 0.02344 -0.00489 0.10759 19 1PY 0.29666 0.09275 0.03017 0.06845 -0.09219 20 1PZ 0.01821 0.00262 -0.13738 -0.00151 0.01683 21 6 H 1S 0.19763 0.02398 -0.06361 0.04089 -0.04096 22 7 C 1S -0.00042 -0.01497 -0.01403 0.00835 0.03845 23 1PX 0.00946 0.22649 0.02350 0.00485 0.10764 24 1PY -0.29649 0.09294 0.03029 -0.06845 -0.09229 25 1PZ 0.01883 -0.00292 0.13732 -0.00136 -0.01671 26 8 H 1S -0.19761 0.02413 -0.06371 -0.04090 -0.04102 27 9 H 1S -0.00969 -0.05716 0.13839 -0.00016 0.02445 28 10 H 1S 0.00961 -0.05710 0.13840 0.00019 0.02444 29 11 S 1S 0.00001 0.04390 -0.01199 0.00000 -0.05520 30 1PX 0.00001 0.06730 0.01500 -0.00002 -0.00015 31 1PY -0.00001 0.06827 0.01979 0.00002 -0.07618 32 1PZ -0.01338 -0.00006 -0.00003 -0.00079 0.00005 33 1D 0 0.00005 -0.02244 -0.02907 -0.00017 -0.03898 34 1D+1 0.04148 0.00004 0.00017 -0.11513 0.00010 35 1D-1 -0.03689 0.00001 -0.00009 0.12344 0.00010 36 1D+2 0.00002 0.03052 -0.04646 -0.00015 0.12177 37 1D-2 0.00004 -0.09077 -0.14229 -0.00010 -0.09778 38 12 O 1S 0.00001 -0.01238 -0.01008 0.00000 -0.03003 39 1PX 0.00000 0.18611 0.19521 -0.00008 0.15600 40 1PY -0.00014 0.19615 0.43632 0.00076 -0.40408 41 1PZ -0.16636 0.00000 -0.00057 0.68195 0.00035 42 13 O 1S 0.00000 0.01709 -0.02733 -0.00001 -0.01685 43 1PX -0.00002 0.33280 0.23832 -0.00018 0.70104 44 1PY 0.00007 0.05984 0.23644 -0.00044 0.12923 45 1PZ 0.10871 -0.00014 -0.00010 -0.68128 -0.00037 46 14 C 1S 0.02563 0.00660 -0.02023 0.00802 -0.00433 47 1PX -0.24479 0.11229 0.05683 -0.04168 -0.06710 48 1PY 0.13574 0.08844 0.20684 0.01976 -0.16280 49 1PZ -0.07281 0.26264 -0.16034 -0.00253 -0.04631 50 15 H 1S 0.08286 -0.21240 0.12410 0.00936 0.03932 51 16 H 1S -0.19865 0.14487 -0.06518 -0.03075 -0.03178 52 17 C 1S -0.02562 0.00665 -0.02022 -0.00803 -0.00436 53 1PX 0.24472 0.11218 0.05716 0.04166 -0.06723 54 1PY -0.13628 0.08802 0.20695 -0.01976 -0.16265 55 1PZ -0.07295 -0.26289 0.15996 -0.00244 0.04664 56 18 H 1S 0.19882 0.14485 -0.06507 0.03072 -0.03182 57 19 H 1S -0.08307 -0.21241 0.12407 -0.00930 0.03934 26 27 28 29 30 O O O O V Eigenvalues -- -0.42149 -0.41254 -0.38312 -0.36096 -0.01132 1 1 C 1S 0.01281 -0.00115 -0.04855 0.00057 -0.00832 2 1PX -0.13423 0.00349 0.12903 0.11203 -0.10171 3 1PY -0.29630 0.22501 -0.08251 0.33749 -0.35410 4 1PZ 0.01284 0.01177 -0.09380 -0.00396 0.00391 5 2 C 1S -0.03286 -0.09294 0.01434 0.04497 0.05471 6 1PX 0.12520 0.28159 -0.17916 -0.11716 -0.10497 7 1PY 0.13894 0.22292 -0.04060 -0.18469 -0.10953 8 1PZ 0.06077 0.24256 -0.01487 -0.09641 -0.08058 9 3 C 1S -0.03299 0.09287 0.01427 -0.04493 0.05461 10 1PX 0.12574 -0.28136 -0.17904 0.11718 -0.10502 11 1PY 0.13910 -0.22217 -0.04051 0.18440 -0.10929 12 1PZ -0.06141 0.24276 0.01485 -0.09672 0.08073 13 4 C 1S 0.01291 0.00125 -0.04853 -0.00049 -0.00817 14 1PX -0.13431 -0.00363 0.12906 -0.11198 -0.10164 15 1PY -0.29611 -0.22549 -0.08235 -0.33739 -0.35406 16 1PZ -0.01226 0.01234 0.09391 -0.00335 -0.00320 17 5 C 1S 0.03090 -0.02881 -0.00343 -0.02031 0.03629 18 1PX 0.07463 0.08584 0.59725 -0.04264 0.05685 19 1PY -0.07654 -0.01991 0.11698 0.09900 -0.05006 20 1PZ 0.02653 -0.00201 0.00024 -0.01850 0.03186 21 6 H 1S -0.02489 -0.04709 0.00429 0.05945 0.01382 22 7 C 1S 0.03086 0.02888 -0.00349 0.02029 0.03628 23 1PX 0.07476 -0.08552 0.59728 0.04245 0.05688 24 1PY -0.07655 0.01977 0.11707 -0.09900 -0.05010 25 1PZ -0.02641 -0.00196 -0.00073 -0.01832 -0.03180 26 8 H 1S -0.02493 0.04698 0.00432 -0.05942 0.01380 27 9 H 1S -0.00610 -0.07419 0.03505 0.01417 -0.02011 28 10 H 1S -0.00620 0.07429 0.03503 -0.01419 -0.02010 29 11 S 1S -0.09026 -0.00010 0.11913 0.00003 -0.31287 30 1PX -0.09923 -0.00010 0.07245 0.00002 -0.00409 31 1PY -0.02697 -0.00010 0.08168 0.00010 -0.05236 32 1PZ 0.00004 -0.05812 -0.00003 0.10118 -0.00015 33 1D 0 -0.05745 0.00012 0.05320 -0.00007 -0.07496 34 1D+1 0.00019 -0.11781 -0.00003 0.06039 0.00003 35 1D-1 -0.00006 -0.11445 0.00009 0.05248 -0.00010 36 1D+2 -0.09301 0.00005 -0.00493 -0.00004 0.01736 37 1D-2 -0.10070 -0.00018 0.06494 0.00006 -0.04254 38 12 O 1S -0.03264 -0.00003 0.01796 0.00001 0.04235 39 1PX 0.24817 0.00016 -0.12202 -0.00002 0.20032 40 1PY 0.54472 0.00068 0.03722 -0.00017 -0.04845 41 1PZ -0.00086 0.40251 -0.00013 -0.16670 0.00014 42 13 O 1S -0.03121 -0.00003 0.02154 0.00001 0.02365 43 1PX -0.23321 -0.00008 -0.12482 -0.00003 -0.06825 44 1PY 0.19707 0.00044 -0.16233 -0.00013 0.15673 45 1PZ -0.00045 0.41475 0.00005 -0.15118 -0.00002 46 14 C 1S -0.00752 0.02139 0.00633 -0.00687 0.00949 47 1PX -0.05558 -0.13120 -0.06947 -0.13373 0.12934 48 1PY -0.29834 -0.18475 -0.03145 -0.49660 0.46360 49 1PZ 0.00819 -0.00807 -0.03908 -0.00041 0.00530 50 15 H 1S -0.01277 0.02188 0.04523 -0.00351 -0.00057 51 16 H 1S 0.02561 -0.04599 -0.06360 0.00892 -0.00485 52 17 C 1S -0.00750 -0.02141 0.00634 0.00689 0.00953 53 1PX -0.05608 0.13121 -0.06948 0.13414 0.12965 54 1PY -0.29842 0.18409 -0.03126 0.49663 0.46359 55 1PZ -0.00762 -0.00830 0.03916 -0.00127 -0.00613 56 18 H 1S 0.02542 0.04600 -0.06362 -0.00888 -0.00490 57 19 H 1S -0.01269 -0.02180 0.04523 0.00350 -0.00059 31 32 33 34 35 V V V V V Eigenvalues -- 0.00983 0.01097 0.05088 0.08833 0.09105 1 1 C 1S 0.06484 0.01084 0.00305 -0.01697 -0.15051 2 1PX -0.11544 -0.06336 0.13345 -0.03567 0.31789 3 1PY -0.04473 -0.22784 0.51486 -0.10009 -0.03714 4 1PZ 0.04424 -0.00485 0.02421 0.07130 -0.10066 5 2 C 1S -0.02556 -0.14274 0.00908 -0.13530 0.01844 6 1PX -0.00256 0.21590 0.00531 0.17195 0.31553 7 1PY 0.01028 0.19213 0.04312 0.15701 -0.30945 8 1PZ 0.02416 0.18177 -0.00507 0.17319 -0.00336 9 3 C 1S 0.02738 -0.14236 -0.00904 0.13548 0.01826 10 1PX -0.00008 0.21565 -0.00554 -0.17146 0.31619 11 1PY -0.01255 0.19151 -0.04322 -0.15739 -0.30925 12 1PZ 0.02648 -0.18174 -0.00489 0.17368 0.00368 13 4 C 1S -0.06499 0.01015 -0.00290 0.01663 -0.15066 14 1PX 0.11628 -0.06191 -0.13336 0.03630 0.31815 15 1PY 0.04770 -0.22743 -0.51480 0.10018 -0.03726 16 1PZ 0.04409 0.00593 0.02509 0.07132 0.10077 17 5 C 1S 0.01029 0.03032 -0.04947 0.00169 0.12735 18 1PX -0.65626 -0.02932 -0.14544 -0.08154 0.00529 19 1PY -0.13036 -0.04046 0.06092 -0.02904 -0.25356 20 1PZ -0.00189 0.00450 -0.05314 0.03624 0.09339 21 6 H 1S -0.00335 -0.03084 0.02426 -0.03352 0.07585 22 7 C 1S -0.01074 0.03022 0.04947 -0.00149 0.12744 23 1PX 0.65653 -0.02100 0.14545 0.08158 0.00505 24 1PY 0.13095 -0.03882 -0.06100 0.02866 -0.25387 25 1PZ -0.00233 -0.00443 -0.05308 0.03599 -0.09299 26 8 H 1S 0.00373 -0.03078 -0.02426 0.03369 0.07576 27 9 H 1S 0.01079 0.00675 -0.00297 0.08207 0.01201 28 10 H 1S -0.01091 0.00659 0.00295 -0.08195 0.01209 29 11 S 1S -0.00312 0.50336 -0.00015 -0.00030 -0.00417 30 1PX -0.00012 0.02043 0.00001 0.00028 0.19334 31 1PY -0.00006 -0.01661 0.00014 0.00052 -0.17197 32 1PZ -0.18063 -0.00079 0.14907 0.76319 -0.00061 33 1D 0 -0.00069 0.11446 -0.00004 -0.00001 -0.00740 34 1D+1 -0.02098 -0.00016 -0.00084 -0.04062 0.00004 35 1D-1 -0.01274 0.00010 0.01083 -0.03846 0.00014 36 1D+2 -0.00010 0.01881 -0.00002 0.00016 0.13019 37 1D-2 -0.00037 0.05685 -0.00002 -0.00008 -0.00934 38 12 O 1S 0.00036 -0.05781 0.00002 0.00013 0.06088 39 1PX 0.00174 -0.27951 0.00008 0.00031 0.11585 40 1PY -0.00063 0.11241 -0.00008 -0.00028 0.02655 41 1PZ 0.06242 0.00013 -0.05473 -0.25442 0.00023 42 13 O 1S 0.00043 -0.07114 0.00002 0.00002 -0.05283 43 1PX -0.00046 0.07438 -0.00004 -0.00014 -0.04928 44 1PY 0.00201 -0.31683 0.00005 -0.00011 -0.09838 45 1PZ 0.07049 0.00052 -0.04420 -0.25654 0.00032 46 14 C 1S 0.01497 -0.01710 0.00391 0.01578 -0.02973 47 1PX -0.04107 0.09088 0.11575 -0.03637 0.05138 48 1PY -0.07216 0.23751 0.39579 -0.05929 -0.05103 49 1PZ 0.01252 -0.01211 0.00296 0.01992 -0.01697 50 15 H 1S 0.00854 -0.00004 0.00470 0.01929 0.03933 51 16 H 1S -0.02205 0.00342 -0.00765 -0.01214 -0.08536 52 17 C 1S -0.01476 -0.01727 -0.00399 -0.01580 -0.02973 53 1PX 0.03997 0.09151 -0.11598 0.03649 0.05126 54 1PY 0.06913 0.23820 -0.39573 0.05920 -0.05122 55 1PZ 0.01224 0.01184 0.00370 0.01981 0.01705 56 18 H 1S 0.02198 0.00367 0.00773 0.01196 -0.08528 57 19 H 1S -0.00853 -0.00018 -0.00468 -0.01920 0.03929 36 37 38 39 40 V V V V V Eigenvalues -- 0.10565 0.11558 0.12179 0.13337 0.13829 1 1 C 1S -0.10919 -0.12921 -0.30118 -0.00669 -0.32202 2 1PX 0.16986 0.31453 0.00241 0.09824 0.14230 3 1PY -0.09860 -0.03723 0.04880 -0.06045 -0.12756 4 1PZ -0.06461 -0.27040 0.49568 -0.01448 0.12953 5 2 C 1S 0.12679 0.03992 -0.02294 0.01593 0.23708 6 1PX 0.22437 0.34687 0.00535 0.14130 0.20276 7 1PY 0.26037 -0.27890 -0.20817 -0.13798 0.19389 8 1PZ -0.07538 -0.02307 0.07180 -0.00642 -0.19731 9 3 C 1S 0.12691 -0.03979 0.02295 0.01614 -0.23773 10 1PX 0.22495 -0.34635 -0.00545 0.14153 -0.20260 11 1PY 0.26040 0.27889 0.20814 -0.13798 -0.19461 12 1PZ 0.07495 -0.02356 0.07136 0.00685 -0.19757 13 4 C 1S -0.10933 0.12896 0.30132 -0.00719 0.32216 14 1PX 0.17040 -0.31417 -0.00227 0.09843 -0.14237 15 1PY -0.09869 0.03662 -0.04776 -0.06050 0.12802 16 1PZ 0.06528 -0.27025 0.49566 0.01410 0.12922 17 5 C 1S -0.13577 0.11297 0.08383 0.00397 -0.09491 18 1PX -0.06726 -0.06006 0.05000 0.02725 -0.09695 19 1PY 0.23496 -0.22192 -0.15758 -0.07472 0.20790 20 1PZ -0.09169 0.13999 0.14546 0.01215 -0.27022 21 6 H 1S -0.04620 -0.03339 -0.04976 0.06816 0.10757 22 7 C 1S -0.13573 -0.11305 -0.08382 0.00397 0.09521 23 1PX -0.06749 0.06003 -0.04990 0.02723 0.09700 24 1PY 0.23501 0.22224 0.15776 -0.07465 -0.20891 25 1PZ 0.09130 0.13957 0.14515 -0.01185 -0.27006 26 8 H 1S -0.04615 0.03342 0.04983 0.06822 -0.10750 27 9 H 1S 0.08767 -0.03205 0.13124 0.00006 -0.08637 28 10 H 1S 0.08751 0.03213 -0.13134 0.00003 0.08618 29 11 S 1S -0.04026 -0.00003 0.00002 0.00241 -0.00001 30 1PX 0.37968 0.00038 -0.00032 -0.51874 0.00044 31 1PY 0.36738 0.00028 0.00000 0.52155 0.00092 32 1PZ -0.00045 0.02168 -0.08696 -0.00037 -0.00039 33 1D 0 -0.16411 -0.00009 0.00005 0.00495 -0.00023 34 1D+1 0.00006 0.02526 0.01526 -0.00010 0.01777 35 1D-1 -0.00018 -0.02771 -0.00130 -0.00021 0.01954 36 1D+2 -0.00759 0.00004 -0.00012 -0.32706 -0.00019 37 1D-2 -0.03464 -0.00002 0.00004 0.02618 -0.00013 38 12 O 1S 0.07591 0.00008 -0.00009 -0.15826 0.00005 39 1PX 0.09988 0.00011 -0.00015 -0.27896 -0.00002 40 1PY -0.17877 -0.00014 0.00006 -0.06262 -0.00033 41 1PZ 0.00020 0.00608 0.02995 -0.00001 0.00804 42 13 O 1S 0.08022 0.00005 0.00003 0.15183 0.00020 43 1PX -0.16922 -0.00015 0.00010 0.09726 -0.00025 44 1PY 0.11967 0.00006 0.00008 0.26444 0.00028 45 1PZ -0.00003 -0.01672 0.02192 -0.00018 0.00820 46 14 C 1S -0.00274 -0.02854 -0.02312 -0.03437 -0.07465 47 1PX 0.03353 0.00561 0.02382 0.06184 0.03132 48 1PY 0.01562 0.02893 0.01806 -0.00087 -0.04950 49 1PZ 0.00673 -0.05578 0.06135 -0.02442 -0.03151 50 15 H 1S 0.02718 -0.07484 0.15531 0.01447 0.04974 51 16 H 1S -0.06036 0.10557 -0.05567 -0.03355 0.04524 52 17 C 1S -0.00277 0.02852 0.02302 -0.03444 0.07459 53 1PX 0.03350 -0.00559 -0.02377 0.06188 -0.03131 54 1PY 0.01552 -0.02913 -0.01803 -0.00091 0.04933 55 1PZ -0.00667 -0.05571 0.06145 0.02437 -0.03148 56 18 H 1S -0.06019 -0.10569 0.05573 -0.03355 -0.04515 57 19 H 1S 0.02703 0.07486 -0.15529 0.01462 -0.04981 41 42 43 44 45 V V V V V Eigenvalues -- 0.14036 0.17704 0.18807 0.19268 0.19611 1 1 C 1S 0.09137 0.04586 -0.17665 0.26774 -0.25795 2 1PX -0.14097 -0.00849 -0.16345 0.32204 -0.17126 3 1PY 0.07485 0.01513 0.04217 -0.10123 0.05325 4 1PZ 0.05962 0.04864 -0.11635 0.19298 -0.20821 5 2 C 1S -0.29059 -0.17545 -0.23340 0.01701 0.14498 6 1PX -0.05706 0.00410 0.05768 -0.00190 0.04133 7 1PY -0.08522 -0.08427 0.00945 0.02315 -0.04758 8 1PZ 0.25351 -0.03532 -0.23453 -0.05424 0.18172 9 3 C 1S -0.28992 0.17544 -0.23338 -0.01712 0.14480 10 1PX -0.05642 -0.00407 0.05763 0.00190 0.04135 11 1PY -0.08524 0.08418 0.00993 -0.02320 -0.04790 12 1PZ -0.25281 -0.03546 0.23443 -0.05396 -0.18144 13 4 C 1S 0.09041 -0.04584 -0.17653 -0.26758 -0.25820 14 1PX -0.14052 0.00853 -0.16342 -0.32186 -0.17154 15 1PY 0.07443 -0.01507 0.04226 0.10140 0.05355 16 1PZ -0.05990 0.04864 0.11636 0.19273 0.20825 17 5 C 1S 0.09851 0.46332 -0.07827 -0.07170 0.06041 18 1PX 0.05353 0.02658 0.01364 0.00641 -0.01355 19 1PY -0.19008 -0.05801 -0.10996 -0.01366 0.04677 20 1PZ 0.07162 -0.43744 -0.04587 0.01046 0.04125 21 6 H 1S 0.03642 -0.07775 0.17140 0.06223 -0.10251 22 7 C 1S 0.09829 -0.46325 -0.07825 0.07165 0.06036 23 1PX 0.05327 -0.02682 0.01369 -0.00639 -0.01358 24 1PY -0.18965 0.05719 -0.10982 0.01367 0.04668 25 1PZ -0.07058 -0.43762 0.04601 0.01047 -0.04145 26 8 H 1S 0.03667 0.07764 0.17132 -0.06218 -0.10253 27 9 H 1S -0.04832 -0.18464 0.41476 -0.04009 -0.27040 28 10 H 1S -0.04854 0.18467 0.41484 0.04039 -0.27069 29 11 S 1S 0.00120 -0.00001 0.00150 0.00000 0.00780 30 1PX 0.41458 -0.00002 -0.03509 -0.00002 -0.02876 31 1PY 0.42649 0.00005 0.00004 -0.00004 0.05654 32 1PZ -0.00042 0.03861 -0.00004 -0.01681 -0.00006 33 1D 0 -0.13126 0.00003 -0.04179 -0.00003 0.01380 34 1D+1 0.00012 -0.01518 -0.00001 0.00516 0.00000 35 1D-1 -0.00015 -0.02026 -0.00005 0.01584 0.00002 36 1D+2 -0.02037 0.00001 -0.00443 -0.00001 -0.01559 37 1D-2 -0.09913 -0.00001 0.02928 0.00002 -0.01701 38 12 O 1S 0.07058 0.00000 -0.01124 0.00000 -0.01012 39 1PX 0.06098 0.00000 -0.02121 0.00000 -0.01886 40 1PY -0.19221 -0.00001 0.00833 0.00001 -0.00730 41 1PZ 0.00018 -0.01314 0.00000 0.00451 0.00001 42 13 O 1S 0.08280 0.00001 -0.00139 -0.00001 0.01452 43 1PX -0.18124 0.00000 0.00986 0.00001 -0.00329 44 1PY 0.09441 0.00000 -0.00583 0.00000 0.02156 45 1PZ -0.00004 -0.01693 0.00001 0.00831 -0.00001 46 14 C 1S -0.01049 0.03287 0.09944 0.17291 0.14718 47 1PX -0.03481 -0.01696 -0.20713 -0.36624 -0.19128 48 1PY -0.00558 0.00843 0.06521 0.10762 0.05589 49 1PZ -0.02469 0.04138 0.15940 0.24588 0.32065 50 15 H 1S -0.03708 0.02348 0.05351 0.07342 0.19665 51 16 H 1S 0.07443 -0.02935 0.06596 0.14348 -0.05254 52 17 C 1S -0.01075 -0.03289 0.09953 -0.17301 0.14706 53 1PX -0.03466 0.01701 -0.20726 0.36648 -0.19112 54 1PY -0.00560 -0.00837 0.06508 -0.10751 0.05536 55 1PZ 0.02486 0.04140 -0.15935 0.24608 -0.32036 56 18 H 1S 0.07460 0.02934 0.06602 -0.14353 -0.05263 57 19 H 1S -0.03698 -0.02348 0.05337 -0.07351 0.19648 46 47 48 49 50 V V V V V Eigenvalues -- 0.20043 0.20526 0.20530 0.20686 0.21345 1 1 C 1S 0.02134 0.01414 0.00240 -0.10438 0.06576 2 1PX 0.03841 -0.01010 -0.03501 0.05738 0.10881 3 1PY -0.00858 -0.00800 0.01143 -0.02218 -0.03325 4 1PZ -0.03779 0.01117 -0.02621 -0.11727 -0.18836 5 2 C 1S 0.24814 0.10470 -0.07915 0.11957 0.11651 6 1PX -0.04499 -0.04229 -0.00322 0.06049 0.02990 7 1PY -0.02996 0.07908 -0.02789 -0.00732 -0.00515 8 1PZ 0.31316 0.11708 0.01479 0.04770 0.07319 9 3 C 1S -0.24834 0.10124 0.08320 0.11983 -0.11641 10 1PX 0.04505 -0.04236 0.00145 0.06049 -0.02988 11 1PY 0.03054 0.07768 0.03108 -0.00741 0.00533 12 1PZ 0.31332 -0.11747 0.01006 -0.04785 0.07318 13 4 C 1S -0.02126 0.01419 -0.00169 -0.10438 -0.06561 14 1PX -0.03834 -0.01153 0.03452 0.05749 -0.10860 15 1PY 0.00849 -0.00755 -0.01178 -0.02200 0.03277 16 1PZ -0.03784 -0.01009 -0.02678 0.11748 -0.18852 17 5 C 1S 0.09867 -0.28586 -0.19977 -0.04264 0.03724 18 1PX 0.00971 0.03219 0.07387 -0.00528 -0.01737 19 1PY -0.00110 -0.17304 -0.37743 -0.00565 0.06818 20 1PZ -0.24635 -0.25700 -0.18294 -0.04067 -0.02050 21 6 H 1S 0.07100 0.47234 0.51415 0.05761 -0.06007 22 7 C 1S -0.09844 -0.29380 0.18823 -0.04236 -0.03733 23 1PX -0.00984 0.03520 -0.07262 -0.00537 0.01738 24 1PY 0.00075 -0.18751 0.36995 -0.00509 -0.06825 25 1PZ -0.24656 0.26407 -0.17324 0.04052 -0.02029 26 8 H 1S -0.07136 0.49245 -0.49497 0.05698 0.06021 27 9 H 1S 0.46156 -0.17210 -0.04136 -0.11464 0.12452 28 10 H 1S -0.46121 -0.17400 0.03449 -0.11433 -0.12460 29 11 S 1S 0.00001 0.00679 0.00013 -0.00088 0.00000 30 1PX -0.00001 0.04022 0.00081 -0.02345 0.00001 31 1PY -0.00004 -0.04583 -0.00089 -0.00449 -0.00004 32 1PZ -0.05784 -0.00055 0.02838 0.00005 -0.02199 33 1D 0 -0.00004 0.00239 0.00007 0.00842 -0.00001 34 1D+1 0.00147 0.00038 -0.01813 -0.00003 0.01096 35 1D-1 0.00580 0.00028 -0.01359 0.00000 0.00429 36 1D+2 0.00000 0.01305 0.00027 -0.00306 0.00000 37 1D-2 0.00002 -0.00643 -0.00015 0.00682 0.00001 38 12 O 1S -0.00001 0.01126 0.00023 -0.00399 0.00000 39 1PX -0.00001 0.01679 0.00034 -0.00238 0.00001 40 1PY 0.00002 0.00033 -0.00001 0.00563 0.00001 41 1PZ 0.01783 0.00024 -0.01171 -0.00002 0.00919 42 13 O 1S 0.00000 -0.01312 -0.00026 0.00095 -0.00001 43 1PX 0.00001 -0.00264 -0.00006 0.00645 0.00000 44 1PY 0.00001 -0.02240 -0.00045 0.00484 0.00000 45 1PZ 0.01866 0.00023 -0.01053 -0.00002 0.00760 46 14 C 1S -0.00103 0.02322 0.00642 -0.03227 -0.04151 47 1PX -0.08963 0.06401 0.07863 -0.34067 0.19473 48 1PY 0.02826 -0.01623 -0.02360 0.10418 -0.05841 49 1PZ -0.08622 0.04364 0.04072 -0.26398 0.37200 50 15 H 1S -0.10649 0.03482 0.04409 -0.25571 0.37895 51 16 H 1S 0.12589 -0.08708 -0.09694 0.40994 -0.27557 52 17 C 1S 0.00094 0.02344 -0.00547 -0.03238 0.04082 53 1PX 0.08948 0.06719 -0.07554 -0.34039 -0.19479 54 1PY -0.02844 -0.01732 0.02292 0.10480 0.05923 55 1PZ -0.08593 -0.04534 0.03864 0.26377 0.37215 56 18 H 1S -0.12564 -0.09104 0.09289 0.40988 0.27630 57 19 H 1S 0.10625 0.03668 -0.04234 -0.25547 -0.37866 51 52 53 54 55 V V V V V Eigenvalues -- 0.21608 0.22475 0.30448 0.30927 0.31463 1 1 C 1S -0.07835 -0.01848 0.00488 -0.00623 0.00838 2 1PX -0.08952 -0.15662 -0.01351 0.00220 -0.00497 3 1PY 0.02772 0.05140 0.00015 -0.00408 0.00347 4 1PZ -0.09794 -0.09190 -0.00281 -0.00584 0.00431 5 2 C 1S -0.00539 -0.05184 -0.07236 -0.00161 -0.02360 6 1PX 0.01452 -0.02607 0.05532 0.02351 0.00342 7 1PY -0.01121 -0.00129 0.05219 -0.02318 0.00355 8 1PZ 0.01619 0.00916 0.06490 0.00114 0.06086 9 3 C 1S -0.00556 0.05185 0.07242 0.00160 -0.02362 10 1PX 0.01448 0.02605 -0.05533 -0.02353 0.00341 11 1PY -0.01121 0.00129 -0.05208 0.02322 0.00343 12 1PZ -0.01607 0.00911 0.06504 0.00109 -0.06090 13 4 C 1S -0.07843 0.01849 -0.00488 0.00624 0.00838 14 1PX -0.08972 0.15659 0.01351 -0.00220 -0.00497 15 1PY 0.02785 -0.05150 -0.00016 0.00407 0.00346 16 1PZ 0.09777 -0.09183 -0.00281 -0.00585 -0.00431 17 5 C 1S 0.01413 -0.00007 0.00642 0.00603 0.00914 18 1PX -0.00183 0.00783 -0.00161 0.00369 0.00180 19 1PY 0.00163 -0.03046 -0.01434 -0.00336 -0.00489 20 1PZ 0.01277 -0.00101 -0.00396 0.00541 0.00532 21 6 H 1S -0.01747 0.01920 0.00278 -0.00300 -0.00468 22 7 C 1S 0.01409 0.00009 -0.00642 -0.00604 0.00915 23 1PX -0.00181 -0.00784 0.00160 -0.00369 0.00180 24 1PY 0.00152 0.03046 0.01433 0.00337 -0.00490 25 1PZ -0.01278 -0.00107 -0.00399 0.00541 -0.00531 26 8 H 1S -0.01739 -0.01922 -0.00278 0.00300 -0.00468 27 9 H 1S 0.00443 -0.03321 -0.00760 -0.00076 -0.01928 28 10 H 1S 0.00424 0.03315 0.00759 0.00076 -0.01926 29 11 S 1S 0.00371 0.00000 -0.00004 0.00000 -0.01811 30 1PX -0.01265 0.00001 -0.00004 0.00003 0.01446 31 1PY 0.01463 0.00001 -0.00002 -0.00002 0.01422 32 1PZ -0.00003 0.01303 0.02111 0.00043 -0.00001 33 1D 0 -0.00386 0.00002 -0.00079 -0.00104 -0.34951 34 1D+1 0.00001 -0.01279 0.72414 -0.66104 -0.00075 35 1D-1 0.00001 -0.01216 0.65737 0.72753 -0.00055 36 1D+2 -0.00261 0.00001 -0.00053 -0.00048 0.06325 37 1D-2 -0.00178 -0.00001 0.00073 -0.00047 0.91056 38 12 O 1S -0.00467 0.00000 0.00000 0.00001 0.02124 39 1PX -0.00931 0.00000 0.00002 0.00003 0.08807 40 1PY -0.00024 -0.00001 0.00009 -0.00008 0.09331 41 1PZ 0.00001 -0.00590 0.07707 -0.12338 -0.00007 42 13 O 1S 0.00337 0.00000 0.00000 -0.00001 0.02159 43 1PX 0.00078 0.00000 0.00003 0.00000 0.09975 44 1PY 0.00371 0.00000 0.00008 0.00008 0.08197 45 1PZ 0.00001 -0.00542 0.07399 0.12604 -0.00008 46 14 C 1S 0.43302 -0.42046 -0.00366 -0.00187 -0.00155 47 1PX 0.06693 -0.13955 -0.00113 0.00200 0.00345 48 1PY -0.02210 0.04510 -0.00014 -0.00204 -0.00191 49 1PZ -0.14273 0.05506 -0.00220 -0.00094 -0.00010 50 15 H 1S -0.42063 0.31260 0.00133 0.00051 0.00050 51 16 H 1S -0.29002 0.39828 0.00269 -0.00012 -0.00106 52 17 C 1S 0.43289 0.42063 0.00366 0.00187 -0.00155 53 1PX 0.06662 0.13956 0.00113 -0.00200 0.00345 54 1PY -0.02187 -0.04516 0.00013 0.00204 -0.00192 55 1PZ 0.14325 0.05519 -0.00220 -0.00094 0.00010 56 18 H 1S -0.28943 -0.39837 -0.00269 0.00012 -0.00106 57 19 H 1S -0.42104 -0.31283 -0.00133 -0.00051 0.00050 56 57 V V Eigenvalues -- 0.32906 0.34966 1 1 C 1S -0.00201 0.00483 2 1PX -0.00844 0.00355 3 1PY -0.00414 -0.00002 4 1PZ -0.00261 0.00444 5 2 C 1S -0.03738 -0.00027 6 1PX 0.03599 -0.00811 7 1PY 0.03351 0.00911 8 1PZ 0.00880 0.00008 9 3 C 1S -0.03744 -0.00027 10 1PX 0.03605 -0.00812 11 1PY 0.03353 0.00912 12 1PZ -0.00889 -0.00010 13 4 C 1S -0.00201 0.00484 14 1PX -0.00845 0.00355 15 1PY -0.00414 -0.00003 16 1PZ 0.00262 -0.00444 17 5 C 1S -0.00216 -0.00431 18 1PX -0.00487 -0.00070 19 1PY -0.00756 -0.00389 20 1PZ -0.00287 -0.00437 21 6 H 1S 0.00420 0.00412 22 7 C 1S -0.00216 -0.00431 23 1PX -0.00488 -0.00070 24 1PY -0.00756 -0.00388 25 1PZ 0.00289 0.00438 26 8 H 1S 0.00420 0.00412 27 9 H 1S 0.01343 -0.00028 28 10 H 1S 0.01341 -0.00029 29 11 S 1S -0.09441 -0.00121 30 1PX 0.10328 -0.16145 31 1PY 0.09434 0.17528 32 1PZ -0.00011 -0.00014 33 1D 0 0.89298 0.00820 34 1D+1 -0.00035 0.00011 35 1D-1 0.00115 0.00068 36 1D+2 0.01216 0.90571 37 1D-2 0.30191 -0.06038 38 12 O 1S 0.07442 -0.09991 39 1PX 0.17729 -0.19556 40 1PY -0.02819 0.10033 41 1PZ 0.00004 -0.00009 42 13 O 1S 0.07314 0.10179 43 1PX -0.01392 -0.08741 44 1PY 0.17570 0.20569 45 1PZ -0.00012 -0.00015 46 14 C 1S 0.00295 -0.00300 47 1PX -0.00101 0.00190 48 1PY 0.00175 -0.00113 49 1PZ 0.00235 -0.00171 50 15 H 1S -0.00048 0.00054 51 16 H 1S -0.00068 0.00046 52 17 C 1S 0.00295 -0.00300 53 1PX -0.00101 0.00190 54 1PY 0.00175 -0.00113 55 1PZ -0.00235 0.00170 56 18 H 1S -0.00068 0.00046 57 19 H 1S -0.00048 0.00054 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09438 2 1PX 0.00593 0.92802 3 1PY -0.00969 0.02339 0.96958 4 1PZ -0.02020 0.02198 -0.00572 0.94516 5 2 C 1S 0.23238 -0.37942 0.11175 0.14719 1.15001 6 1PX 0.43485 -0.56059 0.21894 0.26419 -0.07630 7 1PY -0.12758 0.21076 0.08442 -0.06969 -0.07531 8 1PZ -0.12815 0.18285 -0.04289 0.01324 0.00966 9 3 C 1S -0.02446 0.00659 0.00191 0.02131 -0.05652 10 1PX -0.01844 -0.01328 0.00035 0.04669 0.03450 11 1PY 0.01688 -0.00866 -0.00394 -0.01549 0.02208 12 1PZ -0.02897 -0.00308 0.00714 0.02504 -0.05656 13 4 C 1S 0.27272 0.01723 -0.00250 -0.46832 -0.02447 14 1PX 0.01735 0.10613 0.03463 -0.03701 0.00659 15 1PY -0.00154 0.03471 0.21635 0.00791 0.00187 16 1PZ 0.46828 0.03676 -0.00962 -0.66048 -0.02131 17 5 C 1S 0.00081 -0.00404 0.00926 0.00004 0.22637 18 1PX 0.00593 -0.00871 0.04762 -0.00448 0.05774 19 1PY -0.00022 -0.00597 -0.01888 0.00269 -0.39641 20 1PZ 0.00163 -0.00199 0.00020 0.00526 0.16705 21 6 H 1S 0.01824 -0.02674 -0.00111 0.00734 -0.01262 22 7 C 1S -0.00922 0.00322 -0.00749 0.00452 -0.01098 23 1PX -0.05712 0.08568 -0.02392 -0.03319 0.01822 24 1PY -0.00368 0.01490 0.00769 -0.00925 0.01429 25 1PZ -0.00178 0.00385 0.00590 -0.00187 -0.01057 26 8 H 1S 0.00402 -0.00343 0.00636 -0.00053 0.04096 27 9 H 1S 0.03807 -0.00094 0.00148 -0.04896 0.02872 28 10 H 1S 0.00195 -0.00166 -0.00083 0.01208 0.54838 29 11 S 1S -0.02127 0.01796 -0.00229 0.00514 0.17805 30 1PX 0.02461 -0.04869 -0.02187 -0.00297 0.15761 31 1PY -0.01200 0.01114 0.00737 0.00234 0.14727 32 1PZ 0.01213 -0.01250 -0.01648 -0.00811 0.24568 33 1D 0 -0.01498 0.02272 -0.00121 -0.00040 0.03053 34 1D+1 0.00995 -0.01744 -0.00590 -0.00162 0.06776 35 1D-1 -0.00023 0.00115 -0.00548 -0.00551 0.06414 36 1D+2 0.01580 -0.02796 -0.00550 0.00087 0.00408 37 1D-2 -0.00446 0.00021 0.00202 0.00251 0.05547 38 12 O 1S 0.01164 -0.01728 -0.00376 0.00042 0.00623 39 1PX 0.03239 -0.03908 0.00541 0.00299 -0.07693 40 1PY -0.00250 0.00567 0.00418 0.00319 -0.02097 41 1PZ 0.00284 -0.00203 0.01286 0.00660 -0.07502 42 13 O 1S -0.00239 0.00111 0.00094 -0.00054 0.00612 43 1PX -0.01776 0.01702 -0.01378 -0.00367 -0.02674 44 1PY 0.00091 -0.00396 -0.00033 -0.00417 -0.07628 45 1PZ -0.00732 0.00803 0.00422 0.00270 -0.07485 46 14 C 1S -0.01244 -0.00213 0.00036 0.01532 0.01658 47 1PX 0.00552 -0.00271 0.00241 -0.01304 -0.01796 48 1PY 0.00353 -0.00250 0.00665 0.00105 -0.00083 49 1PZ -0.03361 0.00882 -0.00257 0.03935 0.01764 50 15 H 1S 0.05515 0.00606 -0.00164 -0.07973 -0.00807 51 16 H 1S -0.01701 -0.00289 0.00094 0.02593 0.00346 52 17 C 1S 0.34048 0.37863 -0.11139 0.29436 -0.01175 53 1PX -0.41402 -0.21525 0.35054 -0.33823 0.03162 54 1PY 0.12093 0.35038 0.85485 0.09928 0.00955 55 1PZ -0.32129 -0.33878 0.09916 -0.11924 -0.01319 56 18 H 1S -0.01136 0.01163 -0.00574 -0.02579 0.05110 57 19 H 1S -0.00583 -0.02225 0.00603 0.01461 -0.01805 6 7 8 9 10 6 1PX 1.11776 7 1PY 0.06635 1.10660 8 1PZ 0.03903 0.04365 1.19011 9 3 C 1S 0.03452 0.02219 0.05651 1.14998 10 1PX -0.09022 -0.04554 -0.06724 -0.07625 1.11781 11 1PY -0.04543 -0.10047 -0.05451 -0.07530 0.06628 12 1PZ 0.06736 0.05484 0.05972 -0.00950 -0.03912 13 4 C 1S -0.01842 0.01694 0.02895 0.23233 0.43482 14 1PX -0.01331 -0.00866 0.00310 -0.37943 -0.56079 15 1PY 0.00027 -0.00393 -0.00708 0.11144 0.21835 16 1PZ -0.04668 0.01554 0.02502 -0.14729 -0.26445 17 5 C 1S -0.07066 0.43041 -0.14698 -0.01097 0.00937 18 1PX 0.16242 0.15785 -0.00568 0.01824 -0.05925 19 1PY 0.13027 -0.58502 0.21906 0.01430 -0.01925 20 1PZ -0.04288 0.30967 -0.01992 0.01054 -0.00499 21 6 H 1S 0.00230 -0.03328 0.00175 0.04096 -0.00858 22 7 C 1S 0.00937 0.00205 0.02151 0.22640 -0.07064 23 1PX -0.05926 -0.01713 -0.02362 0.05774 0.16243 24 1PY -0.01924 0.00021 0.00152 -0.39674 0.13030 25 1PZ 0.00505 -0.03406 0.01662 -0.16630 0.04257 26 8 H 1S -0.00859 0.07768 -0.02298 -0.01263 0.00229 27 9 H 1S -0.02470 -0.01956 -0.02715 0.54834 -0.14894 28 10 H 1S -0.14891 -0.10458 0.78404 0.02872 -0.02468 29 11 S 1S -0.25610 -0.23635 -0.23974 0.17810 -0.25608 30 1PX -0.10581 -0.17257 -0.18262 0.15765 -0.10574 31 1PY -0.17210 -0.08335 -0.17072 0.14690 -0.17162 32 1PZ -0.28376 -0.26969 -0.20371 -0.24600 0.28403 33 1D 0 -0.06172 -0.05615 -0.01084 0.03074 -0.06199 34 1D+1 -0.06109 -0.08302 -0.07367 -0.06787 0.06118 35 1D-1 -0.08288 -0.05169 -0.06973 -0.06407 0.08274 36 1D+2 0.02368 -0.03391 -0.00539 0.00419 0.02357 37 1D-2 -0.06295 -0.05530 -0.07763 0.05538 -0.06284 38 12 O 1S 0.01061 -0.00806 -0.00573 0.00623 0.01063 39 1PX 0.11988 0.09103 0.09475 -0.07695 0.11988 40 1PY 0.00286 0.00441 0.01623 -0.02085 0.00272 41 1PZ 0.07845 0.08039 0.06134 0.07504 -0.07838 42 13 O 1S -0.00668 0.01066 -0.00554 0.00611 -0.00667 43 1PX 0.00968 0.01199 0.02313 -0.02674 0.00965 44 1PY 0.10044 0.11161 0.09438 -0.07619 0.10029 45 1PZ 0.08367 0.07495 0.06153 0.07496 -0.08378 46 14 C 1S 0.03360 -0.00762 -0.00889 -0.01176 -0.01880 47 1PX -0.03001 0.00916 0.01099 0.03163 0.03706 48 1PY 0.01828 0.00206 0.00851 0.00960 -0.03035 49 1PZ 0.03081 -0.00900 -0.00793 0.01317 -0.00489 50 15 H 1S -0.01403 0.00502 0.00719 -0.01806 -0.02922 51 16 H 1S 0.00630 -0.00174 -0.00290 0.05110 0.08260 52 17 C 1S -0.01881 0.00354 -0.01293 0.01658 0.03361 53 1PX 0.03702 -0.02765 -0.01418 -0.01796 -0.03000 54 1PY -0.03044 -0.04828 -0.01181 -0.00083 0.01832 55 1PZ 0.00494 0.00266 -0.00008 -0.01763 -0.03084 56 18 H 1S 0.08258 -0.02453 -0.01438 0.00347 0.00630 57 19 H 1S -0.02920 0.00853 0.00575 -0.00807 -0.01404 11 12 13 14 15 11 1PY 1.10646 12 1PZ -0.04349 1.19034 13 4 C 1S -0.12731 0.12832 1.09439 14 1PX 0.21039 -0.18317 0.00594 0.92797 15 1PY 0.08463 0.04273 -0.00973 0.02336 0.96959 16 1PZ 0.06950 0.01307 0.02025 -0.02204 0.00565 17 5 C 1S 0.00200 -0.02151 -0.00923 0.00324 -0.00751 18 1PX -0.01706 0.02370 -0.05711 0.08570 -0.02384 19 1PY 0.00027 -0.00150 -0.00367 0.01489 0.00770 20 1PZ 0.03409 0.01655 0.00182 -0.00393 -0.00590 21 6 H 1S 0.07773 0.02283 0.00403 -0.00343 0.00636 22 7 C 1S 0.43072 0.14614 0.00081 -0.00404 0.00924 23 1PX 0.15779 0.00535 0.00590 -0.00869 0.04760 24 1PY -0.58603 -0.21793 -0.00022 -0.00597 -0.01887 25 1PZ -0.30861 -0.01887 -0.00163 0.00201 -0.00017 26 8 H 1S -0.03330 -0.00168 0.01825 -0.02675 -0.00112 27 9 H 1S -0.10612 -0.78385 0.00197 -0.00169 -0.00086 28 10 H 1S -0.01950 0.02718 0.03808 -0.00092 0.00157 29 11 S 1S -0.23590 0.24024 -0.02128 0.01796 -0.00229 30 1PX -0.17223 0.18298 0.02463 -0.04872 -0.02186 31 1PY -0.08254 0.17058 -0.01203 0.01117 0.00741 32 1PZ 0.26945 -0.20449 -0.01213 0.01249 0.01644 33 1D 0 -0.05630 0.01114 -0.01499 0.02274 -0.00122 34 1D+1 0.08299 -0.07397 -0.00994 0.01744 0.00589 35 1D-1 0.05133 -0.06980 0.00021 -0.00114 0.00545 36 1D+2 -0.03401 0.00557 0.01581 -0.02798 -0.00552 37 1D-2 -0.05501 0.07765 -0.00447 0.00024 0.00203 38 12 O 1S -0.00805 0.00574 0.01165 -0.01729 -0.00376 39 1PX 0.09085 -0.09494 0.03241 -0.03911 0.00540 40 1PY 0.00424 -0.01615 -0.00250 0.00566 0.00415 41 1PZ -0.08024 0.06148 -0.00282 0.00202 -0.01285 42 13 O 1S 0.01069 0.00552 -0.00239 0.00111 0.00094 43 1PX 0.01193 -0.02315 -0.01776 0.01703 -0.01380 44 1PY 0.11132 -0.09451 0.00091 -0.00397 -0.00034 45 1PZ -0.07495 0.06178 0.00733 -0.00803 -0.00421 46 14 C 1S 0.00357 0.01293 0.34051 0.37857 -0.11178 47 1PX -0.02759 0.01422 -0.41401 -0.21530 0.35046 48 1PY -0.04826 0.01191 0.12107 0.35053 0.85485 49 1PZ -0.00258 -0.00011 0.32127 0.33830 -0.10079 50 15 H 1S 0.00853 -0.00577 -0.00583 -0.02226 0.00601 51 16 H 1S -0.02450 0.01441 -0.01136 0.01166 -0.00566 52 17 C 1S -0.00760 0.00890 -0.01245 -0.00213 0.00032 53 1PX 0.00913 -0.01101 0.00553 -0.00271 0.00247 54 1PY 0.00205 -0.00852 0.00356 -0.00252 0.00667 55 1PZ 0.00897 -0.00792 0.03360 -0.00882 0.00265 56 18 H 1S -0.00174 0.00291 -0.01702 -0.00289 0.00089 57 19 H 1S 0.00501 -0.00720 0.05515 0.00607 -0.00148 16 17 18 19 20 16 1PZ 0.94516 17 5 C 1S -0.00450 1.11501 18 1PX 0.03322 -0.01966 1.01124 19 1PY 0.00923 0.07141 0.01049 0.99928 20 1PZ -0.00190 0.04268 -0.01450 0.06160 1.00168 21 6 H 1S 0.00052 0.59185 -0.11261 0.60397 0.48044 22 7 C 1S -0.00006 0.31498 -0.00063 0.01727 -0.50769 23 1PX 0.00439 -0.00033 0.93437 0.14676 0.00313 24 1PY -0.00264 0.01828 0.14682 0.15207 -0.03402 25 1PZ 0.00526 0.50769 -0.00410 0.03246 -0.61070 26 8 H 1S -0.00733 -0.02042 -0.00151 0.00678 0.02073 27 9 H 1S -0.01209 0.03763 0.01622 -0.00025 -0.04082 28 10 H 1S 0.04897 0.00057 0.00665 -0.00403 0.00691 29 11 S 1S -0.00515 -0.01492 0.05414 0.02661 0.01107 30 1PX 0.00302 -0.00613 0.03253 0.01055 0.00456 31 1PY -0.00238 0.02776 -0.01187 -0.04559 0.00226 32 1PZ -0.00814 0.01129 -0.06383 -0.00942 -0.00600 33 1D 0 0.00042 -0.01405 0.01744 0.02649 -0.00040 34 1D+1 -0.00162 0.00094 -0.01830 -0.00022 -0.00494 35 1D-1 -0.00552 0.00870 -0.01938 -0.01730 0.00003 36 1D+2 -0.00084 -0.01576 0.01656 0.02928 -0.00139 37 1D-2 -0.00252 -0.00041 0.01108 -0.00314 0.00394 38 12 O 1S -0.00041 -0.00225 0.00268 0.00110 -0.00108 39 1PX -0.00299 -0.00358 -0.01588 -0.00359 -0.00876 40 1PY -0.00319 -0.01837 0.00993 0.02317 -0.00503 41 1PZ 0.00664 -0.00619 0.02739 0.00673 0.00210 42 13 O 1S 0.00053 0.01153 -0.00992 -0.01794 0.00116 43 1PX 0.00370 0.00026 0.00255 0.00097 0.00374 44 1PY 0.00419 0.02951 -0.03707 -0.04650 0.00162 45 1PZ 0.00270 0.00268 0.03688 -0.00285 0.00683 46 14 C 1S -0.29428 0.00199 0.00994 -0.00024 0.00030 47 1PX 0.33766 -0.00535 -0.02923 -0.00077 -0.00048 48 1PY -0.10094 -0.00711 -0.03247 0.00041 -0.00227 49 1PZ -0.11912 0.00309 0.00596 -0.00121 -0.00043 50 15 H 1S -0.01463 -0.00107 0.00634 0.00211 -0.00021 51 16 H 1S 0.02580 -0.00028 -0.01728 -0.00250 0.00017 52 17 C 1S -0.01531 0.00987 -0.00602 -0.01686 0.00447 53 1PX 0.01303 -0.02412 0.00290 0.03819 -0.01445 54 1PY -0.00105 -0.04569 -0.03869 0.06762 -0.03126 55 1PZ 0.03932 -0.00723 0.00230 0.01162 -0.00403 56 18 H 1S -0.02594 -0.00135 0.00417 0.00391 -0.00009 57 19 H 1S 0.07973 0.00120 0.00100 -0.00188 -0.00003 21 22 23 24 25 21 6 H 1S 0.83627 22 7 C 1S -0.02043 1.11499 23 1PX -0.00153 -0.01972 1.01128 24 1PY 0.00673 0.07133 0.01051 0.99902 25 1PZ -0.02076 -0.04282 0.01447 -0.06161 1.00190 26 8 H 1S -0.00155 0.59186 -0.11282 0.60305 -0.48154 27 9 H 1S -0.00643 0.00057 0.00666 -0.00405 -0.00691 28 10 H 1S -0.00730 0.03762 0.01628 -0.00016 0.04081 29 11 S 1S 0.03156 -0.01493 0.05413 0.02658 -0.01115 30 1PX 0.01772 -0.00614 0.03254 0.01054 -0.00460 31 1PY 0.01287 0.02776 -0.01177 -0.04560 -0.00218 32 1PZ 0.02006 -0.01136 0.06386 0.00952 -0.00604 33 1D 0 0.00692 -0.01403 0.01737 0.02645 0.00034 34 1D+1 0.00546 -0.00094 0.01828 0.00021 -0.00494 35 1D-1 0.00010 -0.00877 0.01946 0.01744 -0.00001 36 1D+2 0.00534 -0.01575 0.01652 0.02927 0.00133 37 1D-2 0.00489 -0.00041 0.01112 -0.00315 -0.00395 38 12 O 1S 0.00108 -0.00226 0.00268 0.00110 0.00108 39 1PX -0.00942 -0.00358 -0.01590 -0.00357 0.00878 40 1PY 0.00527 -0.01836 0.00984 0.02317 0.00499 41 1PZ -0.00551 0.00624 -0.02742 -0.00678 0.00212 42 13 O 1S -0.00150 0.01154 -0.00991 -0.01795 -0.00112 43 1PX -0.00215 0.00026 0.00254 0.00096 -0.00374 44 1PY -0.01565 0.02953 -0.03711 -0.04652 -0.00151 45 1PZ -0.00951 -0.00272 -0.03685 0.00292 0.00685 46 14 C 1S 0.00250 0.00986 -0.00602 -0.01685 -0.00443 47 1PX -0.00435 -0.02408 0.00293 0.03816 0.01435 48 1PY -0.00669 -0.04570 -0.03867 0.06769 0.03114 49 1PZ 0.00194 0.00731 -0.00224 -0.01175 -0.00406 50 15 H 1S -0.00017 0.00120 0.00099 -0.00188 0.00004 51 16 H 1S 0.00053 -0.00135 0.00417 0.00391 0.00008 52 17 C 1S -0.00103 0.00199 0.00994 -0.00024 -0.00031 53 1PX 0.00700 -0.00536 -0.02926 -0.00077 0.00050 54 1PY 0.01485 -0.00711 -0.03246 0.00041 0.00228 55 1PZ 0.00024 -0.00307 -0.00591 0.00121 -0.00043 56 18 H 1S 0.00414 -0.00028 -0.01728 -0.00250 -0.00016 57 19 H 1S -0.00108 -0.00107 0.00634 0.00210 0.00020 26 27 28 29 30 26 8 H 1S 0.83626 27 9 H 1S -0.00731 0.80245 28 10 H 1S -0.00643 -0.00045 0.80248 29 11 S 1S 0.03155 -0.00509 -0.00511 1.27544 30 1PX 0.01772 -0.01149 -0.01149 0.03026 0.67146 31 1PY 0.01283 -0.00920 -0.00915 0.02695 0.01904 32 1PZ -0.02007 -0.02113 0.02110 0.00003 -0.00001 33 1D 0 0.00692 0.01917 0.01916 -0.01922 0.06244 34 1D+1 -0.00547 0.00629 -0.00628 -0.00001 -0.00004 35 1D-1 -0.00007 0.00523 -0.00518 -0.00003 0.00002 36 1D+2 0.00535 -0.00160 -0.00159 0.00089 -0.08198 37 1D-2 0.00488 -0.01296 -0.01296 0.00352 0.03030 38 12 O 1S 0.00108 0.00020 0.00020 0.10656 -0.35202 39 1PX -0.00941 0.00868 0.00869 0.45335 -0.55415 40 1PY 0.00528 0.00358 0.00356 -0.15850 0.25082 41 1PZ 0.00549 0.01044 -0.01042 0.00020 -0.00027 42 13 O 1S -0.00150 0.00071 0.00071 0.10629 0.07055 43 1PX -0.00216 0.00430 0.00429 -0.13082 0.36795 44 1PY -0.01564 0.00944 0.00944 0.46097 0.18818 45 1PZ 0.00953 0.01034 -0.01032 -0.00029 -0.00012 46 14 C 1S -0.00103 -0.00718 -0.00354 0.01730 0.00895 47 1PX 0.00699 0.00826 0.00428 -0.00633 0.00064 48 1PY 0.01486 0.01134 0.00400 0.05124 0.01853 49 1PZ -0.00026 -0.00561 -0.00523 0.01111 0.00625 50 15 H 1S -0.00108 0.01238 0.00814 0.00117 -0.00019 51 16 H 1S 0.00414 0.00619 -0.00238 -0.00767 0.00298 52 17 C 1S 0.00250 -0.00353 -0.00718 0.01729 0.00895 53 1PX -0.00436 0.00428 0.00827 -0.00629 0.00064 54 1PY -0.00669 0.00401 0.01135 0.05126 0.01854 55 1PZ -0.00193 0.00521 0.00558 -0.01120 -0.00628 56 18 H 1S 0.00053 -0.00238 0.00618 -0.00767 0.00298 57 19 H 1S -0.00017 0.00814 0.01237 0.00116 -0.00019 31 32 33 34 35 31 1PY 0.66634 32 1PZ 0.00003 0.69526 33 1D 0 0.05821 -0.00010 0.03072 34 1D+1 0.00001 0.02961 -0.00005 0.06899 35 1D-1 0.00016 0.02753 -0.00006 0.00522 0.06920 36 1D+2 0.09274 -0.00010 0.00329 0.00000 0.00002 37 1D-2 0.01667 0.00000 0.04392 -0.00005 0.00006 38 12 O 1S 0.09521 -0.00011 -0.05161 0.00005 -0.00003 39 1PX 0.25364 -0.00024 -0.10594 0.00022 -0.00004 40 1PY 0.33682 0.00009 -0.02639 -0.00009 -0.00019 41 1PZ 0.00010 0.43346 -0.00007 -0.29566 0.06008 42 13 O 1S -0.35904 0.00026 -0.05204 0.00004 -0.00012 43 1PX 0.18645 -0.00013 -0.03523 0.00021 0.00011 44 1PY -0.58439 0.00079 -0.10489 0.00017 -0.00047 45 1PZ 0.00075 0.43635 0.00050 0.04006 -0.30048 46 14 C 1S 0.01024 -0.01062 0.00331 -0.00088 -0.00353 47 1PX -0.00323 -0.00314 -0.00137 -0.00381 0.00037 48 1PY 0.02694 -0.04744 0.01557 -0.00922 -0.01060 49 1PZ 0.00578 -0.00585 0.00264 -0.00018 -0.00153 50 15 H 1S 0.00090 -0.00305 0.00068 -0.00052 -0.00119 51 16 H 1S -0.00408 0.00290 -0.00398 -0.00117 0.00155 52 17 C 1S 0.01026 0.01061 0.00329 0.00088 0.00354 53 1PX -0.00321 0.00317 -0.00136 0.00382 -0.00036 54 1PY 0.02703 0.04742 0.01554 0.00921 0.01064 55 1PZ -0.00583 -0.00593 -0.00266 -0.00019 -0.00156 56 18 H 1S -0.00408 -0.00290 -0.00397 0.00117 -0.00156 57 19 H 1S 0.00090 0.00304 0.00067 0.00052 0.00119 36 37 38 39 40 36 1D+2 0.10010 37 1D-2 0.00111 0.11600 38 12 O 1S 0.06109 -0.05632 1.87800 39 1PX 0.13244 -0.20563 -0.24601 1.39639 40 1PY -0.25396 -0.20522 0.06868 0.13321 1.78353 41 1PZ 0.00018 -0.00008 -0.00008 -0.00018 0.00004 42 13 O 1S -0.06858 -0.04765 0.02953 0.03265 0.08052 43 1PX 0.21223 -0.25256 0.08308 0.14412 -0.14085 44 1PY -0.17525 -0.16911 0.02663 -0.09988 0.15755 45 1PZ 0.00037 0.00016 -0.00001 0.00006 -0.00021 46 14 C 1S -0.00243 0.00385 -0.00065 -0.00893 -0.00091 47 1PX 0.00317 -0.00029 0.00101 0.00119 -0.00089 48 1PY -0.00677 0.01010 -0.00420 -0.03905 -0.00328 49 1PZ -0.00125 0.00214 -0.00010 -0.00499 -0.00064 50 15 H 1S -0.00092 -0.00008 -0.00047 -0.00200 -0.00043 51 16 H 1S 0.00402 -0.00108 0.00245 0.00891 -0.00035 52 17 C 1S -0.00244 0.00385 -0.00064 -0.00893 -0.00091 53 1PX 0.00316 -0.00027 0.00101 0.00116 -0.00090 54 1PY -0.00679 0.01012 -0.00420 -0.03906 -0.00332 55 1PZ 0.00126 -0.00216 0.00010 0.00505 0.00065 56 18 H 1S 0.00402 -0.00108 0.00245 0.00891 -0.00034 57 19 H 1S -0.00092 -0.00008 -0.00047 -0.00200 -0.00044 41 42 43 44 45 41 1PZ 1.81091 42 13 O 1S -0.00006 1.87734 43 1PX 0.00013 0.05179 1.79699 44 1PY -0.00025 -0.25041 0.10668 1.38255 45 1PZ -0.12735 0.00018 -0.00007 0.00026 1.80836 46 14 C 1S 0.00491 0.00062 0.00157 -0.00545 0.00312 47 1PX 0.00050 0.00037 0.00296 0.00370 0.00155 48 1PY 0.02017 0.00334 0.02420 -0.00991 0.01440 49 1PZ 0.00320 0.00044 0.00151 -0.00320 0.00156 50 15 H 1S 0.00146 0.00016 0.00109 -0.00013 0.00072 51 16 H 1S -0.00234 -0.00016 -0.00315 0.00254 -0.00045 52 17 C 1S -0.00492 0.00062 0.00157 -0.00546 -0.00312 53 1PX -0.00052 0.00037 0.00297 0.00369 -0.00157 54 1PY -0.02019 0.00334 0.02418 -0.00995 -0.01441 55 1PZ 0.00324 -0.00044 -0.00155 0.00322 0.00158 56 18 H 1S 0.00235 -0.00016 -0.00314 0.00254 0.00045 57 19 H 1S -0.00145 0.00016 0.00109 -0.00013 -0.00072 46 47 48 49 50 46 14 C 1S 1.11964 47 1PX 0.05498 1.07609 48 1PY -0.01493 -0.01146 1.03870 49 1PZ -0.04260 0.05739 -0.01657 1.11396 50 15 H 1S 0.55642 -0.07551 0.02161 -0.80308 0.83570 51 16 H 1S 0.55525 0.71742 -0.21536 0.29918 0.00684 52 17 C 1S -0.01235 -0.01090 0.00181 -0.00752 0.00450 53 1PX -0.01090 -0.02850 -0.05848 -0.00640 0.00471 54 1PY 0.00181 -0.05829 -0.21240 0.00095 -0.00096 55 1PZ 0.00752 0.00651 -0.00059 0.00159 0.00013 56 18 H 1S 0.00067 0.00181 0.00108 0.00920 -0.00256 57 19 H 1S 0.00450 0.00471 -0.00096 -0.00013 0.00803 51 52 53 54 55 51 16 H 1S 0.83453 52 17 C 1S 0.00067 1.11965 53 1PX 0.00180 0.05499 1.07605 54 1PY 0.00107 -0.01489 -0.01153 1.03874 55 1PZ -0.00919 0.04260 -0.05734 0.01676 1.11395 56 18 H 1S 0.02686 0.55525 0.71715 -0.21631 -0.29915 57 19 H 1S -0.00256 0.55643 -0.07516 0.02296 0.80307 56 57 56 18 H 1S 0.83453 57 19 H 1S 0.00684 0.83570 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09438 2 1PX 0.00000 0.92802 3 1PY 0.00000 0.00000 0.96958 4 1PZ 0.00000 0.00000 0.00000 0.94516 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.11776 7 1PY 0.00000 1.10660 8 1PZ 0.00000 0.00000 1.19011 9 3 C 1S 0.00000 0.00000 0.00000 1.14998 10 1PX 0.00000 0.00000 0.00000 0.00000 1.11781 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.10646 12 1PZ 0.00000 1.19034 13 4 C 1S 0.00000 0.00000 1.09439 14 1PX 0.00000 0.00000 0.00000 0.92797 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96959 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.94516 17 5 C 1S 0.00000 1.11501 18 1PX 0.00000 0.00000 1.01124 19 1PY 0.00000 0.00000 0.00000 0.99928 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00168 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 H 1S 0.83627 22 7 C 1S 0.00000 1.11499 23 1PX 0.00000 0.00000 1.01128 24 1PY 0.00000 0.00000 0.00000 0.99902 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.00190 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.83626 27 9 H 1S 0.00000 0.80245 28 10 H 1S 0.00000 0.00000 0.80248 29 11 S 1S 0.00000 0.00000 0.00000 1.27544 30 1PX 0.00000 0.00000 0.00000 0.00000 0.67146 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PY 0.66634 32 1PZ 0.00000 0.69526 33 1D 0 0.00000 0.00000 0.03072 34 1D+1 0.00000 0.00000 0.00000 0.06899 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.06920 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1D+2 0.10010 37 1D-2 0.00000 0.11600 38 12 O 1S 0.00000 0.00000 1.87800 39 1PX 0.00000 0.00000 0.00000 1.39639 40 1PY 0.00000 0.00000 0.00000 0.00000 1.78353 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.81091 42 13 O 1S 0.00000 1.87734 43 1PX 0.00000 0.00000 1.79699 44 1PY 0.00000 0.00000 0.00000 1.38255 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.80836 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.11964 47 1PX 0.00000 1.07609 48 1PY 0.00000 0.00000 1.03870 49 1PZ 0.00000 0.00000 0.00000 1.11396 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83570 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.83453 52 17 C 1S 0.00000 1.11965 53 1PX 0.00000 0.00000 1.07605 54 1PY 0.00000 0.00000 0.00000 1.03874 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11395 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 0.83453 57 19 H 1S 0.00000 0.83570 Gross orbital populations: 1 1 1 C 1S 1.09438 2 1PX 0.92802 3 1PY 0.96958 4 1PZ 0.94516 5 2 C 1S 1.15001 6 1PX 1.11776 7 1PY 1.10660 8 1PZ 1.19011 9 3 C 1S 1.14998 10 1PX 1.11781 11 1PY 1.10646 12 1PZ 1.19034 13 4 C 1S 1.09439 14 1PX 0.92797 15 1PY 0.96959 16 1PZ 0.94516 17 5 C 1S 1.11501 18 1PX 1.01124 19 1PY 0.99928 20 1PZ 1.00168 21 6 H 1S 0.83627 22 7 C 1S 1.11499 23 1PX 1.01128 24 1PY 0.99902 25 1PZ 1.00190 26 8 H 1S 0.83626 27 9 H 1S 0.80245 28 10 H 1S 0.80248 29 11 S 1S 1.27544 30 1PX 0.67146 31 1PY 0.66634 32 1PZ 0.69526 33 1D 0 0.03072 34 1D+1 0.06899 35 1D-1 0.06920 36 1D+2 0.10010 37 1D-2 0.11600 38 12 O 1S 1.87800 39 1PX 1.39639 40 1PY 1.78353 41 1PZ 1.81091 42 13 O 1S 1.87734 43 1PX 1.79699 44 1PY 1.38255 45 1PZ 1.80836 46 14 C 1S 1.11964 47 1PX 1.07609 48 1PY 1.03870 49 1PZ 1.11396 50 15 H 1S 0.83570 51 16 H 1S 0.83453 52 17 C 1S 1.11965 53 1PX 1.07605 54 1PY 1.03874 55 1PZ 1.11395 56 18 H 1S 0.83453 57 19 H 1S 0.83570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.564487 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.564597 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937109 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127203 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836266 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.127188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.802453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802482 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.693514 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.868826 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.865231 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348395 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835696 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834530 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834530 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835704 Mulliken charges: 1 1 C 0.062860 2 C -0.564487 3 C -0.564597 4 C 0.062891 5 C -0.127203 6 H 0.163734 7 C -0.127188 8 H 0.163742 9 H 0.197547 10 H 0.197518 11 S 2.306486 12 O -0.868826 13 O -0.865231 14 C -0.348395 15 H 0.164304 16 H 0.165470 17 C -0.348392 18 H 0.165470 19 H 0.164296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062860 2 C -0.366969 3 C -0.367050 4 C 0.062891 5 C 0.036532 7 C 0.036554 11 S 2.306486 12 O -0.868826 13 O -0.865231 14 C -0.018620 17 C -0.018626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2105 Y= 2.2862 Z= -0.0021 Tot= 3.9413 N-N= 3.520755874005D+02 E-N=-6.316960968861D+02 KE=-3.463791250575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207029 -1.068952 2 O -1.116248 -0.999210 3 O -1.068582 -0.890775 4 O -1.014441 -0.981705 5 O -0.990901 -0.996172 6 O -0.892526 -0.869149 7 O -0.889392 -0.900184 8 O -0.785577 -0.768973 9 O -0.728480 -0.674392 10 O -0.722231 -0.726469 11 O -0.651857 -0.632878 12 O -0.645692 -0.608384 13 O -0.607847 -0.572984 14 O -0.576411 -0.505895 15 O -0.560619 -0.489408 16 O -0.553325 -0.482528 17 O -0.532019 -0.408648 18 O -0.528310 -0.494726 19 O -0.517254 -0.508836 20 O -0.511080 -0.459842 21 O -0.473526 -0.449500 22 O -0.463347 -0.427604 23 O -0.450327 -0.389316 24 O -0.435950 -0.273454 25 O -0.430606 -0.308078 26 O -0.421485 -0.339502 27 O -0.412544 -0.348549 28 O -0.383123 -0.378154 29 O -0.360956 -0.364690 30 V -0.011321 -0.275707 31 V 0.009832 -0.280375 32 V 0.010969 -0.221951 33 V 0.050883 -0.257186 34 V 0.088328 -0.134117 35 V 0.091054 -0.210070 36 V 0.105646 -0.170172 37 V 0.115579 -0.211751 38 V 0.121788 -0.231210 39 V 0.133371 -0.082572 40 V 0.138286 -0.232093 41 V 0.140363 -0.149168 42 V 0.177041 -0.221998 43 V 0.188072 -0.244662 44 V 0.192681 -0.174397 45 V 0.196110 -0.209395 46 V 0.200433 -0.247164 47 V 0.205260 -0.253170 48 V 0.205302 -0.242442 49 V 0.206865 -0.234123 50 V 0.213450 -0.224236 51 V 0.216082 -0.265068 52 V 0.224751 -0.252676 53 V 0.304476 -0.126250 54 V 0.309273 -0.123153 55 V 0.314628 -0.118734 56 V 0.329059 -0.082279 57 V 0.349663 -0.042437 Total kinetic energy from orbitals=-3.463791250575D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|FD915|13-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2961424503,0.4006037556,-0.555 4470457|C,0.0601513536,1.0476048636,-0.7893421165|C,0.2305803444,-0.36 35381515,1.1922614617|C,-1.1914037165,-0.4670730931,0.6628355849|C,0.3 599689539,1.8717331038,0.4410701242|H,0.480387835,2.9393271577,0.37382 18893|C,0.4545346317,1.0899427911,1.5388546374|H,0.667889452,1.3892817 556,2.5506188428|H,0.5028051472,-1.0906341824,1.9644392498|H,0.1835200 704,1.5556474447,-1.7515196308|S,1.1277502402,-0.3981619757,-0.4098092 604|O,2.5154518185,-0.036721375,-0.2715166646|O,0.8064093556,-1.553859 2041,-1.2047980542|C,-2.1574187581,-1.2042798597,1.2041769081|H,-2.018 6123761,-1.8119007456,2.0873182707|H,-3.1598556053,-1.2599985541,0.802 0467693|C,-2.3737993491,0.5873124462,-1.3127933637|H,-3.324976888,0.10 89784318,-1.122581667|H,-2.3859583992,1.228003941,-2.1832716255||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0231009|RMSD=6.168e-009|RMSF=2.933 e-005|Dipole=-1.2455532,0.6985037,0.6043037|PG=C01 [X(C8H8O2S1)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:59:09 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2961424503,0.4006037556,-0.5554470457 C,0,0.0601513536,1.0476048636,-0.7893421165 C,0,0.2305803444,-0.3635381515,1.1922614617 C,0,-1.1914037165,-0.4670730931,0.6628355849 C,0,0.3599689539,1.8717331038,0.4410701242 H,0,0.480387835,2.9393271577,0.3738218893 C,0,0.4545346317,1.0899427911,1.5388546374 H,0,0.667889452,1.3892817556,2.5506188428 H,0,0.5028051472,-1.0906341824,1.9644392498 H,0,0.1835200704,1.5556474447,-1.7515196308 S,0,1.1277502402,-0.3981619757,-0.4098092604 O,0,2.5154518185,-0.036721375,-0.2715166646 O,0,0.8064093556,-1.5538592041,-1.2047980542 C,0,-2.1574187581,-1.2042798597,1.2041769081 H,0,-2.0186123761,-1.8119007456,2.0873182707 H,0,-3.1598556053,-1.2599985541,0.8020467693 C,0,-2.3737993491,0.5873124462,-1.3127933637 H,0,-3.324976888,0.1089784318,-1.122581667 H,0,-2.3859583992,1.228003941,-2.1832716255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4993 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3303 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.095 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5209 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5109 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.095 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.8365 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3303 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0765 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.351 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4407 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4391 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9909 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 125.1119 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 126.8972 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 106.4853 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 115.6575 calculate D2E/DX2 analytically ! ! A6 A(5,2,10) 116.1112 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 106.4947 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 115.6401 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 98.7314 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.1138 calculate D2E/DX2 analytically ! ! A11 A(7,3,11) 98.3857 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 118.7636 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 107.9851 calculate D2E/DX2 analytically ! ! A14 A(1,4,14) 126.9141 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 125.1007 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 120.8148 calculate D2E/DX2 analytically ! ! A17 A(2,5,7) 111.0972 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 128.0847 calculate D2E/DX2 analytically ! ! A19 A(3,7,5) 111.0938 calculate D2E/DX2 analytically ! ! A20 A(3,7,8) 120.8293 calculate D2E/DX2 analytically ! ! A21 A(5,7,8) 128.0737 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 112.4636 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 112.8283 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 118.0087 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 123.4173 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.388 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.1941 calculate D2E/DX2 analytically ! ! A28 A(1,17,18) 123.3831 calculate D2E/DX2 analytically ! ! A29 A(1,17,19) 123.4194 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 113.1967 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -60.6123 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 168.7449 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 119.3578 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,10) -11.285 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0048 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 179.9265 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) -179.9646 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,14) -0.0429 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 179.7481 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) 0.0899 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -0.2875 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -179.9457 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -117.9459 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,7) 62.66 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,6) 12.4393 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,7) -166.9548 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) 60.6055 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,14) -119.3179 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,1) -168.7536 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 11.3229 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) -40.8938 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,14) 139.1828 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,5) -62.6434 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,8) 117.9506 calculate D2E/DX2 analytically ! ! D25 D(9,3,7,5) 166.9847 calculate D2E/DX2 analytically ! ! D26 D(9,3,7,8) -12.4214 calculate D2E/DX2 analytically ! ! D27 D(11,3,7,5) 39.1089 calculate D2E/DX2 analytically ! ! D28 D(11,3,7,8) -140.2972 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,12) 167.8961 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,13) -55.6021 calculate D2E/DX2 analytically ! ! D31 D(7,3,11,12) 59.656 calculate D2E/DX2 analytically ! ! D32 D(7,3,11,13) -163.8422 calculate D2E/DX2 analytically ! ! D33 D(9,3,11,12) -66.3914 calculate D2E/DX2 analytically ! ! D34 D(9,3,11,13) 70.1104 calculate D2E/DX2 analytically ! ! D35 D(1,4,14,15) 179.9767 calculate D2E/DX2 analytically ! ! D36 D(1,4,14,16) 0.2938 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) -0.1144 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -179.7973 calculate D2E/DX2 analytically ! ! D39 D(2,5,7,3) -0.0111 calculate D2E/DX2 analytically ! ! D40 D(2,5,7,8) 179.3411 calculate D2E/DX2 analytically ! ! D41 D(6,5,7,3) -179.35 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,8) 0.0022 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 -1.296142 0.400604 -0.555447 2 6 0 0.060151 1.047605 -0.789342 3 6 0 0.230580 -0.363538 1.192261 4 6 0 -1.191404 -0.467073 0.662836 5 6 0 0.359969 1.871733 0.441070 6 1 0 0.480388 2.939327 0.373822 7 6 0 0.454535 1.089943 1.538855 8 1 0 0.667889 1.389282 2.550619 9 1 0 0.502805 -1.090634 1.964439 10 1 0 0.183520 1.555647 -1.751520 11 16 0 1.127750 -0.398162 -0.409809 12 8 0 2.515452 -0.036721 -0.271517 13 8 0 0.806409 -1.553859 -1.204798 14 6 0 -2.157419 -1.204280 1.204177 15 1 0 -2.018612 -1.811901 2.087318 16 1 0 -3.159856 -1.259999 0.802047 17 6 0 -2.373799 0.587312 -1.312793 18 1 0 -3.324977 0.108978 -1.122582 19 1 0 -2.385958 1.228004 -2.183272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520806 0.000000 3 C 2.443211 2.438672 0.000000 4 C 1.499348 2.443248 1.520871 0.000000 5 C 2.428986 1.510957 2.361666 2.815307 0.000000 6 H 3.234922 2.260124 3.411915 3.805519 1.076466 7 C 2.815343 2.361743 1.510923 2.429161 1.351025 8 H 3.805595 3.411954 2.260255 3.235236 2.185811 9 H 3.436543 3.514445 1.095004 2.225611 3.334168 10 H 2.225785 1.095040 3.514447 3.436703 2.222272 11 S 2.556265 1.836860 1.836503 2.556128 2.542815 12 O 3.847092 2.733570 2.733147 3.846946 2.965819 13 O 2.943180 2.738087 2.737579 2.942859 3.826601 14 C 2.532533 3.736672 2.531705 1.330304 4.047398 15 H 3.521555 4.557763 2.820948 2.126496 4.683689 16 H 2.841446 4.269192 3.528592 2.126714 4.725168 17 C 1.330330 2.531795 3.736604 2.532370 3.492744 18 H 2.126701 3.528620 4.268929 2.841071 4.373916 19 H 2.126524 2.821176 4.557796 3.521445 3.852489 6 7 8 9 10 6 H 0.000000 7 C 2.185908 0.000000 8 H 2.678851 1.076472 0.000000 9 H 4.332569 2.222244 2.553594 0.000000 10 H 2.553385 3.334200 4.332515 4.573084 0.000000 11 S 3.488838 2.542630 3.488633 2.550908 2.551299 12 O 3.662624 2.965501 3.662161 3.187629 3.188095 13 O 4.773579 3.826374 4.773303 3.217269 3.218063 14 C 4.981666 3.492530 4.064706 2.769062 4.672615 15 H 5.635179 3.852008 4.204701 2.625428 5.561155 16 H 5.573965 4.373663 4.972708 3.846417 5.062285 17 C 4.064853 4.047716 4.982066 4.672324 2.769483 18 H 4.973017 4.725489 5.574456 5.061688 3.846812 19 H 4.205151 4.684195 5.635753 5.560984 2.626020 11 12 13 14 15 11 S 0.000000 12 O 1.440653 0.000000 13 O 1.439063 2.468511 0.000000 14 C 3.747948 5.037518 3.835315 0.000000 15 H 4.258392 5.410462 4.345729 1.080930 0.000000 16 H 4.538163 5.904071 4.454777 1.081523 1.805258 17 C 3.747985 5.037703 3.835363 3.097057 4.176499 18 H 4.537843 5.903910 4.454227 2.915758 3.962300 19 H 4.258607 5.410930 4.345962 4.176487 5.254893 16 17 18 19 16 H 0.000000 17 C 2.915989 0.000000 18 H 2.367606 1.081537 0.000000 19 H 3.962474 1.080910 1.805280 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 1.247620 -0.022197 0.749710 2 6 0 -0.138418 0.391785 1.219143 3 6 0 -0.138729 0.389403 -1.219529 4 6 0 1.247472 -0.023753 -0.749638 5 6 0 -0.378801 1.780298 0.673945 6 1 0 -0.532671 2.614127 1.337145 7 6 0 -0.379122 1.778953 -0.677079 8 1 0 -0.533299 2.611595 -1.341705 9 1 0 -0.339270 0.247190 -2.286577 10 1 0 -0.338995 0.251717 2.286505 11 16 0 -1.138503 -0.551085 0.000586 12 8 0 -2.523435 -0.154296 0.000169 13 8 0 -0.838777 -1.958589 0.001621 14 6 0 2.267023 -0.327332 -1.548427 15 1 0 2.203610 -0.310037 -2.627357 16 1 0 3.241851 -0.621220 -1.183689 17 6 0 2.267348 -0.324955 1.548629 18 1 0 3.241790 -0.620199 1.183917 19 1 0 2.204367 -0.305944 2.627535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959380 1.0120017 0.9739123 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.357660663345 -0.041945815676 1.416746785376 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 -0.261572197734 0.740366434592 2.303845937227 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 -0.262160540347 0.735864598928 -2.304574912794 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 2.357380850619 -0.044886273110 -1.416609692240 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 -0.715829605083 3.364275685783 1.273572295232 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 H6 Shell 6 S 6 bf 21 - 21 -1.006601384261 4.939983733587 2.526837948919 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 C7 Shell 7 SP 6 bf 22 - 25 -0.716436635252 3.361733687524 -1.279494348249 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 H8 Shell 8 S 6 bf 26 - 26 -1.007789831890 4.935199683137 -2.535454357067 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 -0.641127612625 0.467121661759 -4.321004343882 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 H10 Shell 10 S 6 bf 28 - 28 -0.640608649936 0.475675323308 4.320868275084 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 S11 Shell 11 SPD 6 bf 29 - 37 -2.151458264340 -1.041399948682 0.001107124798 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 O12 Shell 12 SP 6 bf 38 - 41 -4.768601387307 -0.291577100934 0.000320306870 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 O13 Shell 13 SP 6 bf 42 - 45 -1.585059193662 -3.701196560240 0.003063054563 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 C14 Shell 14 SP 6 bf 46 - 49 4.284052812454 -0.618568079367 -2.926103330815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.164218882791 -0.585885579890 -4.964984413747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 6.126209865067 -1.173936199395 -2.236848160319 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 C17 Shell 17 SP 6 bf 52 - 55 4.284666302078 -0.614075668939 2.926484716597 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 H18 Shell 18 S 6 bf 56 - 56 6.126095804146 -1.172006723569 2.237278142207 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 4.165649903410 -0.578150849047 4.965321318558 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 352.0755874005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_produc_minimisation_hopefully_attempt2.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) = -0.231008658254E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9993 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=2.18D-01 Max=3.45D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.08D-02 Max=4.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.81D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.63D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=4.10D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.80D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.89D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=5.55D-07 Max=3.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.11D-07 Max=7.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.81D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.76 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 -- -1.20703 -1.11625 -1.06858 -1.01444 -0.99090 Alpha occ. eigenvalues -- -0.89253 -0.88939 -0.78558 -0.72848 -0.72223 Alpha occ. eigenvalues -- -0.65186 -0.64569 -0.60785 -0.57641 -0.56062 Alpha occ. eigenvalues -- -0.55333 -0.53202 -0.52831 -0.51725 -0.51108 Alpha occ. eigenvalues -- -0.47353 -0.46335 -0.45033 -0.43595 -0.43061 Alpha occ. eigenvalues -- -0.42149 -0.41254 -0.38312 -0.36096 Alpha virt. eigenvalues -- -0.01132 0.00983 0.01097 0.05088 0.08833 Alpha virt. eigenvalues -- 0.09105 0.10565 0.11558 0.12179 0.13337 Alpha virt. eigenvalues -- 0.13829 0.14036 0.17704 0.18807 0.19268 Alpha virt. eigenvalues -- 0.19611 0.20043 0.20526 0.20530 0.20686 Alpha virt. eigenvalues -- 0.21345 0.21608 0.22475 0.30448 0.30927 Alpha virt. eigenvalues -- 0.31463 0.32906 0.34966 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11625 -1.06858 -1.01444 -0.99090 1 1 C 1S 0.19730 -0.27173 0.15222 0.32936 0.32696 2 1PX -0.08795 0.03576 0.02060 0.15823 0.02720 3 1PY 0.01838 -0.03012 -0.02944 -0.05860 -0.00696 4 1PZ -0.04529 0.04360 -0.01827 -0.00508 0.21409 5 2 C 1S 0.28642 -0.21793 -0.01129 -0.06573 0.30224 6 1PX -0.01954 -0.07471 0.06652 0.08658 0.07872 7 1PY -0.01577 -0.06405 -0.07112 -0.08550 -0.00881 8 1PZ -0.12657 0.07017 0.00994 0.04020 0.03340 9 3 C 1S 0.28657 -0.21792 -0.01127 -0.06571 -0.30222 10 1PX -0.01955 -0.07475 0.06655 0.08659 -0.07867 11 1PY -0.01557 -0.06421 -0.07117 -0.08557 0.00887 12 1PZ 0.12661 -0.07002 -0.00983 -0.04007 0.03346 13 4 C 1S 0.19734 -0.27174 0.15225 0.32942 -0.32681 14 1PX -0.08796 0.03573 0.02059 0.15824 -0.02717 15 1PY 0.01848 -0.03024 -0.02938 -0.05850 0.00728 16 1PZ 0.04525 -0.04354 0.01830 0.00511 0.21418 17 5 C 1S 0.21918 -0.26176 -0.14012 -0.27633 0.11055 18 1PX 0.00849 -0.03119 0.02178 0.01393 0.01803 19 1PY -0.10013 0.06798 0.01478 0.01002 -0.05482 20 1PZ -0.06288 0.07181 0.04373 0.08778 0.08172 21 6 H 1S 0.05167 -0.07511 -0.04726 -0.09823 0.05409 22 7 C 1S 0.21921 -0.26175 -0.14014 -0.27632 -0.11052 23 1PX 0.00852 -0.03124 0.02176 0.01388 -0.01800 24 1PY -0.10004 0.06783 0.01470 0.00984 0.05497 25 1PZ 0.06305 -0.07194 -0.04376 -0.08782 0.08162 26 8 H 1S 0.05168 -0.07510 -0.04727 -0.09823 -0.05407 27 9 H 1S 0.07889 -0.05863 -0.00118 -0.00988 -0.14870 28 10 H 1S 0.07882 -0.05863 -0.00120 -0.00991 0.14867 29 11 S 1S 0.57111 0.29077 0.00442 -0.00311 0.00002 30 1PX 0.00176 -0.21139 0.28620 -0.14959 -0.00002 31 1PY 0.00472 -0.20158 -0.33015 0.04726 0.00007 32 1PZ -0.00008 0.00016 0.00026 -0.00003 0.10773 33 1D 0 -0.03579 -0.04223 -0.00181 -0.00789 -0.00003 34 1D+1 0.00000 0.00004 -0.00001 0.00002 0.01489 35 1D-1 -0.00006 -0.00006 -0.00007 0.00003 0.01107 36 1D+2 -0.00155 -0.00386 -0.08968 0.04781 -0.00001 37 1D-2 -0.01599 -0.04697 0.00353 -0.01467 0.00001 38 12 O 1S 0.26801 0.35252 -0.52102 0.30271 0.00004 39 1PX 0.19853 0.16237 -0.18694 0.08298 0.00001 40 1PY -0.04846 -0.09020 0.01058 -0.03217 0.00001 41 1PZ 0.00004 0.00009 -0.00003 0.00004 0.02281 42 13 O 1S 0.26592 0.36041 0.55231 -0.16202 0.00005 43 1PX -0.03514 -0.07913 -0.00491 -0.00777 -0.00001 44 1PY 0.20008 0.17107 0.19755 -0.05193 0.00003 45 1PZ -0.00016 -0.00012 -0.00014 0.00004 0.02575 46 14 C 1S 0.04667 -0.11882 0.10520 0.34768 -0.37311 47 1PX -0.03672 0.05379 -0.03288 -0.06585 0.10828 48 1PY 0.00961 -0.02018 0.00427 0.01709 -0.03247 49 1PZ 0.02418 -0.04616 0.03483 0.09108 -0.02736 50 15 H 1S 0.01476 -0.03776 0.03375 0.11957 -0.16287 51 16 H 1S 0.01207 -0.04025 0.04113 0.14901 -0.12113 52 17 C 1S 0.04665 -0.11880 0.10519 0.34764 0.37313 53 1PX -0.03671 0.05379 -0.03289 -0.06587 -0.10829 54 1PY 0.00957 -0.02011 0.00422 0.01696 0.03246 55 1PZ -0.02418 0.04617 -0.03482 -0.09109 -0.02741 56 18 H 1S 0.01207 -0.04025 0.04113 0.14901 0.12114 57 19 H 1S 0.01474 -0.03775 0.03374 0.11956 0.16286 6 7 8 9 10 O O O O O Eigenvalues -- -0.89253 -0.88939 -0.78558 -0.72848 -0.72223 1 1 C 1S -0.05809 -0.06769 -0.27204 -0.00588 -0.15988 2 1PX 0.20669 -0.18394 0.03597 0.10295 0.12598 3 1PY -0.01886 0.06231 -0.03563 -0.07848 0.00338 4 1PZ 0.07352 -0.05610 0.27408 -0.16509 -0.07913 5 2 C 1S -0.20334 0.37371 0.17267 -0.22401 -0.13786 6 1PX -0.02065 -0.06559 -0.17178 -0.13094 -0.10579 7 1PY 0.14963 0.07632 -0.02687 -0.08969 0.25504 8 1PZ 0.03871 0.03005 0.10018 -0.24176 -0.02183 9 3 C 1S -0.20589 -0.37228 0.17258 -0.22402 0.13782 10 1PX -0.02019 0.06582 -0.17185 -0.13088 0.10582 11 1PY 0.14910 -0.07724 -0.02715 -0.08930 -0.25509 12 1PZ -0.03881 0.03047 -0.10005 0.24205 -0.02144 13 4 C 1S -0.05760 0.06818 -0.27211 -0.00579 0.15989 14 1PX 0.20793 0.18246 0.03594 0.10300 -0.12598 15 1PY -0.01938 -0.06215 -0.03616 -0.07816 -0.00357 16 1PZ -0.07393 -0.05553 -0.27398 0.16518 -0.07907 17 5 C 1S 0.36949 0.24050 -0.04444 0.00589 0.32621 18 1PX -0.02664 0.00511 -0.05315 -0.06572 -0.02594 19 1PY 0.15490 -0.07630 -0.08275 0.04825 0.08552 20 1PZ -0.14655 0.17267 0.08318 -0.16073 0.22784 21 6 H 1S 0.18992 0.13592 -0.02187 -0.03204 0.28327 22 7 C 1S 0.36791 -0.24297 -0.04456 0.00580 -0.32614 23 1PX -0.02661 -0.00485 -0.05318 -0.06566 0.02603 24 1PY 0.15572 0.07557 -0.08293 0.04856 -0.08496 25 1PZ 0.14738 0.17151 -0.08290 0.16073 0.22796 26 8 H 1S 0.18905 -0.13718 -0.02198 -0.03209 -0.28316 27 9 H 1S -0.07634 -0.18359 0.15503 -0.22552 0.08237 28 10 H 1S -0.07508 0.18411 0.15510 -0.22545 -0.08233 29 11 S 1S -0.14051 0.00047 0.19621 0.34269 -0.00005 30 1PX -0.13580 0.00042 0.07494 0.07618 0.00000 31 1PY -0.13551 0.00056 0.08962 0.07666 -0.00014 32 1PZ 0.00072 0.16851 -0.00011 -0.00002 -0.13577 33 1D 0 -0.02414 0.00003 0.02685 0.00543 0.00001 34 1D+1 0.00009 0.01829 -0.00001 -0.00001 -0.02129 35 1D-1 0.00003 0.02268 0.00002 0.00000 -0.00198 36 1D+2 -0.02373 0.00006 -0.01461 -0.00206 0.00001 37 1D-2 -0.02252 0.00008 0.01220 0.00731 -0.00002 38 12 O 1S 0.11183 -0.00029 -0.24059 -0.34247 0.00006 39 1PX -0.02305 0.00008 0.07766 0.19360 -0.00003 40 1PY -0.02641 0.00011 0.01872 -0.01771 -0.00005 41 1PZ 0.00019 0.04784 -0.00003 0.00005 -0.04444 42 13 O 1S 0.25580 -0.00080 -0.15356 -0.32841 -0.00001 43 1PX -0.04855 0.00015 0.00216 -0.00797 0.00001 44 1PY -0.00580 0.00006 0.06430 0.18951 -0.00006 45 1PZ 0.00017 0.04204 -0.00007 -0.00012 -0.06768 46 14 C 1S 0.24005 0.31690 0.24937 0.02301 -0.15954 47 1PX 0.04092 0.00466 0.09571 0.08018 -0.16203 48 1PY -0.00059 -0.00358 -0.03714 -0.04077 0.03316 49 1PZ 0.00783 0.01270 -0.16130 0.08471 0.05892 50 15 H 1S 0.10510 0.13787 0.20530 -0.04373 -0.10693 51 16 H 1S 0.13505 0.14572 0.14713 0.07713 -0.15135 52 17 C 1S 0.23788 -0.31857 0.24937 0.02297 0.15951 53 1PX 0.04089 -0.00494 0.09571 0.08014 0.16198 54 1PY -0.00060 0.00363 -0.03691 -0.04095 -0.03315 55 1PZ -0.00775 0.01273 0.16133 -0.08465 0.05889 56 18 H 1S 0.13405 -0.14666 0.14710 0.07712 0.15130 57 19 H 1S 0.10417 -0.13862 0.20531 -0.04374 0.10691 11 12 13 14 15 O O O O O Eigenvalues -- -0.65186 -0.64569 -0.60785 -0.57641 -0.56062 1 1 C 1S -0.24251 0.08960 -0.01100 0.02351 -0.00146 2 1PX -0.02920 0.05724 0.23418 0.16018 -0.13623 3 1PY -0.02751 -0.07148 -0.03472 0.13201 0.18688 4 1PZ -0.11644 0.06509 -0.18936 0.17493 -0.19683 5 2 C 1S 0.13727 0.00810 0.08223 -0.03250 0.01775 6 1PX -0.24029 0.00368 -0.25734 0.04679 0.16244 7 1PY -0.11363 -0.11795 0.15779 0.23059 0.16664 8 1PZ 0.09065 0.24667 0.12060 0.01018 0.00715 9 3 C 1S -0.13719 0.00796 0.08221 -0.03242 0.01790 10 1PX 0.24028 0.00373 -0.25740 0.04674 0.16277 11 1PY 0.11387 -0.11838 0.15757 0.23069 0.16684 12 1PZ 0.09048 -0.24643 -0.12072 -0.01081 -0.00806 13 4 C 1S 0.24243 0.08970 -0.01094 0.02344 -0.00161 14 1PX 0.02909 0.05726 0.23427 0.16015 -0.13642 15 1PY 0.02730 -0.07159 -0.03436 0.13170 0.18740 16 1PZ -0.11654 -0.06501 0.18936 -0.17520 0.19649 17 5 C 1S -0.12534 0.05679 -0.00487 0.00882 0.00105 18 1PX -0.02685 -0.06122 -0.08449 0.09320 0.17049 19 1PY -0.08368 0.32310 -0.14694 -0.24051 0.00563 20 1PZ -0.08309 0.16072 0.18681 -0.06831 0.22464 21 6 H 1S -0.13414 0.25894 0.00988 -0.16141 0.08551 22 7 C 1S 0.12529 0.05693 -0.00483 0.00874 0.00094 23 1PX 0.02683 -0.06130 -0.08455 0.09327 0.17049 24 1PY 0.08329 0.32290 -0.14736 -0.24051 0.00511 25 1PZ -0.08315 -0.16142 -0.18650 0.06879 -0.22469 26 8 H 1S 0.13395 0.25912 0.00985 -0.16156 0.08536 27 9 H 1S -0.16066 0.16335 0.12972 -0.03645 -0.01786 28 10 H 1S 0.16065 0.16343 0.12986 -0.03660 -0.01826 29 11 S 1S 0.00001 0.13825 -0.02765 0.02086 -0.00568 30 1PX 0.00002 -0.06902 -0.03946 -0.25590 -0.14017 31 1PY 0.00025 -0.10730 0.09150 -0.07104 -0.21154 32 1PZ 0.27050 0.00017 -0.00015 0.00015 0.00063 33 1D 0 -0.00004 0.00692 0.01389 -0.02731 -0.02820 34 1D+1 0.00946 0.00002 0.00001 0.00000 -0.00003 35 1D-1 0.01536 0.00003 0.00000 -0.00005 -0.00004 36 1D+2 -0.00002 0.01050 -0.01788 -0.00349 -0.00172 37 1D-2 0.00001 -0.01206 -0.00051 0.01435 0.02509 38 12 O 1S 0.00004 -0.16980 -0.05734 -0.27335 -0.07089 39 1PX -0.00002 0.13012 0.05427 0.28788 0.02063 40 1PY 0.00015 -0.12357 0.06711 -0.19975 -0.27078 41 1PZ 0.15267 0.00015 -0.00012 0.00026 0.00064 42 13 O 1S 0.00006 -0.24606 0.14561 -0.02551 -0.18861 43 1PX 0.00002 -0.08513 -0.00257 -0.26265 -0.23605 44 1PY 0.00008 0.19177 -0.14335 -0.00912 0.20798 45 1PZ 0.14329 -0.00011 0.00006 0.00010 0.00027 46 14 C 1S -0.12441 -0.07589 -0.04077 -0.01304 0.00724 47 1PX -0.27025 -0.18208 0.13119 -0.21595 0.29481 48 1PY 0.09609 0.03088 -0.02256 0.15692 -0.00753 49 1PZ 0.18119 0.08999 0.31026 0.02844 -0.06982 50 15 H 1S -0.17039 -0.08589 -0.22380 -0.01994 0.04397 51 16 H 1S -0.18952 -0.13233 0.13185 -0.16817 0.18029 52 17 C 1S 0.12446 -0.07586 -0.04078 -0.01301 0.00731 53 1PX 0.27030 -0.18198 0.13109 -0.21587 0.29482 54 1PY -0.09599 0.03082 -0.02313 0.15702 -0.00769 55 1PZ 0.18132 -0.08991 -0.31022 -0.02854 0.06926 56 18 H 1S 0.18955 -0.13225 0.13186 -0.16818 0.18041 57 19 H 1S 0.17046 -0.08586 -0.22377 -0.01989 0.04369 16 17 18 19 20 O O O O O Eigenvalues -- -0.55333 -0.53202 -0.52831 -0.51725 -0.51108 1 1 C 1S 0.06192 -0.04177 -0.03086 -0.04322 -0.00326 2 1PX 0.18585 0.09659 0.19123 0.06740 0.10664 3 1PY -0.09731 -0.02949 -0.05367 -0.08060 0.04994 4 1PZ -0.00163 0.07769 -0.00359 0.04447 0.05017 5 2 C 1S -0.06288 0.02612 0.01219 -0.13623 -0.05109 6 1PX -0.20344 -0.03983 -0.11424 -0.07494 -0.07345 7 1PY -0.08793 0.03071 0.02187 -0.18375 0.19769 8 1PZ -0.11932 0.08211 0.39517 0.25032 -0.22179 9 3 C 1S 0.06289 0.02610 -0.01223 0.13613 -0.05135 10 1PX 0.20304 -0.03968 0.11450 0.07488 -0.07367 11 1PY 0.08739 0.03052 -0.02098 0.18460 0.19777 12 1PZ -0.11963 -0.08171 0.39525 0.25039 0.22101 13 4 C 1S -0.06197 -0.04175 0.03094 0.04323 -0.00337 14 1PX -0.18561 0.09634 -0.19143 -0.06721 0.10676 15 1PY 0.09678 -0.02958 0.05384 0.08082 0.04967 16 1PZ -0.00201 -0.07764 -0.00343 0.04425 -0.05040 17 5 C 1S 0.04564 0.02794 -0.06210 0.00169 -0.00193 18 1PX -0.05502 0.03616 -0.02097 -0.06900 -0.03346 19 1PY 0.06223 -0.12096 0.03031 0.28489 -0.05896 20 1PZ 0.02489 -0.17350 -0.00914 0.03531 0.40511 21 6 H 1S 0.07674 -0.13443 -0.01897 0.19249 0.15945 22 7 C 1S -0.04564 0.02801 0.06207 -0.00170 -0.00188 23 1PX 0.05466 0.03628 0.02109 0.06904 -0.03380 24 1PY -0.06221 -0.12064 -0.03024 -0.28479 -0.05921 25 1PZ 0.02542 0.17370 -0.00929 0.03491 -0.40506 26 8 H 1S -0.07691 -0.13439 0.01909 -0.19206 0.15982 27 9 H 1S 0.08304 0.06863 -0.28577 -0.13398 -0.18941 28 10 H 1S -0.08288 0.06897 0.28570 0.13360 -0.18962 29 11 S 1S 0.00004 -0.01791 -0.00004 0.00007 0.05631 30 1PX 0.00016 0.13968 -0.00020 0.00020 0.16149 31 1PY 0.00053 -0.24388 -0.00017 0.00012 0.03988 32 1PZ 0.37763 0.00006 -0.22866 0.08569 -0.00011 33 1D 0 0.00003 0.00132 -0.00003 0.00003 -0.01070 34 1D+1 -0.01737 -0.00002 -0.00348 -0.02404 0.00005 35 1D-1 -0.00879 -0.00006 0.00802 -0.03361 -0.00005 36 1D+2 0.00001 -0.09213 0.00006 -0.00003 -0.05831 37 1D-2 -0.00006 0.01664 0.00003 -0.00005 -0.03065 38 12 O 1S 0.00008 0.25269 -0.00021 0.00015 0.11774 39 1PX -0.00004 -0.49334 0.00034 -0.00021 -0.16255 40 1PY 0.00061 -0.04220 -0.00039 0.00036 0.23185 41 1PZ 0.35910 -0.00015 -0.22268 0.12759 -0.00035 42 13 O 1S 0.00020 -0.29382 0.00009 -0.00005 -0.05331 43 1PX 0.00029 -0.06703 -0.00017 0.00019 0.15186 44 1PY 0.00005 0.50641 -0.00042 0.00033 0.20417 45 1PZ 0.34407 -0.00050 -0.25065 0.15681 -0.00025 46 14 C 1S -0.01786 -0.00706 -0.00357 0.01821 0.02270 47 1PX 0.02494 -0.01728 -0.03526 0.25763 -0.15042 48 1PY 0.01523 0.00251 0.00961 -0.03866 0.09725 49 1PZ -0.33439 0.13854 -0.27485 0.22115 -0.07071 50 15 H 1S 0.22403 -0.10187 0.19043 -0.16397 0.06658 51 16 H 1S -0.06502 0.01855 -0.08334 0.23064 -0.13074 52 17 C 1S 0.01784 -0.00705 0.00358 -0.01818 0.02273 53 1PX -0.02557 -0.01737 0.03525 -0.25782 -0.14966 54 1PY -0.01583 0.00233 -0.01000 0.03944 0.09738 55 1PZ -0.33452 -0.13882 -0.27452 0.22137 0.07002 56 18 H 1S 0.06475 0.01860 0.08334 -0.23092 -0.13014 57 19 H 1S -0.22414 -0.10207 -0.19020 0.16412 0.06614 21 22 23 24 25 O O O O O Eigenvalues -- -0.47353 -0.46335 -0.45033 -0.43595 -0.43061 1 1 C 1S 0.05086 -0.07062 0.04408 0.01842 -0.00195 2 1PX -0.25073 -0.01673 0.10480 -0.05857 -0.01227 3 1PY -0.01239 0.16382 0.24479 0.00687 -0.19948 4 1PZ -0.01486 0.31517 -0.23949 0.00230 -0.07537 5 2 C 1S 0.00518 0.01671 -0.05598 -0.00134 -0.03594 6 1PX 0.25745 0.20205 -0.03651 0.05803 0.00675 7 1PY -0.29648 -0.03494 0.02180 -0.06528 0.14562 8 1PZ 0.02075 -0.04789 0.21520 0.00348 0.07797 9 3 C 1S -0.00515 0.01673 -0.05604 0.00132 -0.03599 10 1PX -0.25727 0.20219 -0.03666 -0.05808 0.00681 11 1PY 0.29638 -0.03508 0.02158 0.06528 0.14563 12 1PZ 0.02029 0.04807 -0.21529 0.00331 -0.07835 13 4 C 1S -0.05092 -0.07065 0.04401 -0.01839 -0.00191 14 1PX 0.25055 -0.01703 0.10497 0.05861 -0.01218 15 1PY 0.01219 0.16319 0.24529 -0.00682 -0.19937 16 1PZ -0.01527 -0.31546 0.23899 0.00242 0.07575 17 5 C 1S 0.00043 -0.01498 -0.01401 -0.00835 0.03845 18 1PX -0.00926 0.22652 0.02344 -0.00489 0.10759 19 1PY 0.29666 0.09275 0.03017 0.06845 -0.09219 20 1PZ 0.01821 0.00262 -0.13738 -0.00151 0.01683 21 6 H 1S 0.19763 0.02398 -0.06361 0.04089 -0.04096 22 7 C 1S -0.00042 -0.01497 -0.01403 0.00835 0.03845 23 1PX 0.00946 0.22649 0.02350 0.00485 0.10764 24 1PY -0.29649 0.09294 0.03029 -0.06845 -0.09229 25 1PZ 0.01883 -0.00292 0.13732 -0.00136 -0.01671 26 8 H 1S -0.19761 0.02413 -0.06371 -0.04090 -0.04102 27 9 H 1S -0.00969 -0.05716 0.13839 -0.00016 0.02445 28 10 H 1S 0.00961 -0.05710 0.13840 0.00019 0.02444 29 11 S 1S 0.00001 0.04390 -0.01199 0.00000 -0.05520 30 1PX 0.00001 0.06730 0.01500 -0.00002 -0.00015 31 1PY -0.00001 0.06827 0.01979 0.00002 -0.07618 32 1PZ -0.01338 -0.00006 -0.00003 -0.00079 0.00005 33 1D 0 0.00005 -0.02244 -0.02907 -0.00017 -0.03898 34 1D+1 0.04148 0.00004 0.00017 -0.11513 0.00010 35 1D-1 -0.03689 0.00001 -0.00009 0.12344 0.00010 36 1D+2 0.00002 0.03052 -0.04646 -0.00015 0.12177 37 1D-2 0.00004 -0.09077 -0.14229 -0.00010 -0.09778 38 12 O 1S 0.00001 -0.01238 -0.01008 0.00000 -0.03003 39 1PX 0.00000 0.18611 0.19521 -0.00008 0.15600 40 1PY -0.00014 0.19615 0.43632 0.00076 -0.40408 41 1PZ -0.16636 0.00000 -0.00057 0.68195 0.00035 42 13 O 1S 0.00000 0.01709 -0.02733 -0.00001 -0.01685 43 1PX -0.00002 0.33280 0.23832 -0.00018 0.70104 44 1PY 0.00007 0.05984 0.23644 -0.00044 0.12923 45 1PZ 0.10871 -0.00014 -0.00010 -0.68128 -0.00037 46 14 C 1S 0.02563 0.00660 -0.02023 0.00802 -0.00433 47 1PX -0.24479 0.11229 0.05683 -0.04168 -0.06710 48 1PY 0.13574 0.08844 0.20684 0.01976 -0.16280 49 1PZ -0.07281 0.26264 -0.16034 -0.00253 -0.04631 50 15 H 1S 0.08286 -0.21240 0.12410 0.00936 0.03932 51 16 H 1S -0.19865 0.14487 -0.06518 -0.03075 -0.03178 52 17 C 1S -0.02562 0.00665 -0.02022 -0.00803 -0.00436 53 1PX 0.24472 0.11218 0.05716 0.04166 -0.06723 54 1PY -0.13628 0.08802 0.20695 -0.01976 -0.16265 55 1PZ -0.07295 -0.26289 0.15996 -0.00244 0.04664 56 18 H 1S 0.19882 0.14485 -0.06507 0.03072 -0.03182 57 19 H 1S -0.08307 -0.21241 0.12407 -0.00930 0.03934 26 27 28 29 30 O O O O V Eigenvalues -- -0.42149 -0.41254 -0.38312 -0.36096 -0.01132 1 1 C 1S 0.01281 -0.00115 -0.04855 0.00057 -0.00832 2 1PX -0.13423 0.00349 0.12903 0.11203 -0.10171 3 1PY -0.29630 0.22501 -0.08251 0.33749 -0.35410 4 1PZ 0.01284 0.01177 -0.09380 -0.00396 0.00391 5 2 C 1S -0.03286 -0.09294 0.01434 0.04497 0.05471 6 1PX 0.12520 0.28159 -0.17916 -0.11716 -0.10497 7 1PY 0.13894 0.22292 -0.04060 -0.18469 -0.10953 8 1PZ 0.06077 0.24256 -0.01487 -0.09641 -0.08058 9 3 C 1S -0.03299 0.09287 0.01427 -0.04493 0.05461 10 1PX 0.12574 -0.28136 -0.17904 0.11718 -0.10502 11 1PY 0.13910 -0.22217 -0.04051 0.18440 -0.10929 12 1PZ -0.06141 0.24276 0.01485 -0.09672 0.08073 13 4 C 1S 0.01291 0.00125 -0.04853 -0.00049 -0.00817 14 1PX -0.13431 -0.00363 0.12906 -0.11198 -0.10164 15 1PY -0.29611 -0.22549 -0.08235 -0.33739 -0.35406 16 1PZ -0.01226 0.01234 0.09391 -0.00335 -0.00320 17 5 C 1S 0.03090 -0.02881 -0.00343 -0.02031 0.03629 18 1PX 0.07463 0.08584 0.59725 -0.04264 0.05685 19 1PY -0.07654 -0.01991 0.11698 0.09900 -0.05006 20 1PZ 0.02653 -0.00201 0.00024 -0.01850 0.03186 21 6 H 1S -0.02489 -0.04709 0.00429 0.05945 0.01382 22 7 C 1S 0.03086 0.02888 -0.00349 0.02029 0.03628 23 1PX 0.07476 -0.08552 0.59728 0.04245 0.05688 24 1PY -0.07655 0.01977 0.11707 -0.09900 -0.05010 25 1PZ -0.02641 -0.00196 -0.00073 -0.01832 -0.03180 26 8 H 1S -0.02493 0.04698 0.00432 -0.05942 0.01380 27 9 H 1S -0.00610 -0.07419 0.03505 0.01417 -0.02011 28 10 H 1S -0.00620 0.07429 0.03503 -0.01419 -0.02010 29 11 S 1S -0.09026 -0.00010 0.11913 0.00003 -0.31287 30 1PX -0.09923 -0.00010 0.07245 0.00002 -0.00409 31 1PY -0.02697 -0.00010 0.08168 0.00010 -0.05236 32 1PZ 0.00004 -0.05812 -0.00003 0.10118 -0.00015 33 1D 0 -0.05745 0.00012 0.05320 -0.00007 -0.07496 34 1D+1 0.00019 -0.11781 -0.00003 0.06039 0.00003 35 1D-1 -0.00006 -0.11445 0.00009 0.05248 -0.00010 36 1D+2 -0.09301 0.00005 -0.00493 -0.00004 0.01736 37 1D-2 -0.10070 -0.00018 0.06494 0.00006 -0.04254 38 12 O 1S -0.03264 -0.00003 0.01796 0.00001 0.04235 39 1PX 0.24817 0.00016 -0.12202 -0.00002 0.20032 40 1PY 0.54472 0.00068 0.03722 -0.00017 -0.04845 41 1PZ -0.00086 0.40251 -0.00013 -0.16670 0.00014 42 13 O 1S -0.03121 -0.00003 0.02154 0.00001 0.02365 43 1PX -0.23321 -0.00008 -0.12482 -0.00003 -0.06825 44 1PY 0.19707 0.00044 -0.16233 -0.00013 0.15673 45 1PZ -0.00045 0.41475 0.00005 -0.15118 -0.00002 46 14 C 1S -0.00752 0.02139 0.00633 -0.00687 0.00949 47 1PX -0.05558 -0.13120 -0.06947 -0.13373 0.12934 48 1PY -0.29834 -0.18475 -0.03145 -0.49660 0.46360 49 1PZ 0.00819 -0.00807 -0.03908 -0.00041 0.00530 50 15 H 1S -0.01277 0.02188 0.04523 -0.00351 -0.00057 51 16 H 1S 0.02561 -0.04599 -0.06360 0.00892 -0.00485 52 17 C 1S -0.00750 -0.02141 0.00634 0.00689 0.00953 53 1PX -0.05608 0.13121 -0.06948 0.13414 0.12965 54 1PY -0.29842 0.18409 -0.03126 0.49663 0.46359 55 1PZ -0.00762 -0.00830 0.03916 -0.00127 -0.00613 56 18 H 1S 0.02542 0.04600 -0.06362 -0.00888 -0.00490 57 19 H 1S -0.01269 -0.02180 0.04523 0.00350 -0.00059 31 32 33 34 35 V V V V V Eigenvalues -- 0.00983 0.01097 0.05088 0.08833 0.09105 1 1 C 1S 0.06484 0.01084 0.00305 -0.01697 -0.15051 2 1PX -0.11544 -0.06336 0.13345 -0.03567 0.31789 3 1PY -0.04473 -0.22784 0.51486 -0.10009 -0.03714 4 1PZ 0.04424 -0.00485 0.02421 0.07130 -0.10066 5 2 C 1S -0.02556 -0.14274 0.00908 -0.13530 0.01844 6 1PX -0.00256 0.21590 0.00531 0.17195 0.31553 7 1PY 0.01028 0.19213 0.04312 0.15701 -0.30945 8 1PZ 0.02416 0.18177 -0.00507 0.17319 -0.00336 9 3 C 1S 0.02738 -0.14236 -0.00904 0.13548 0.01826 10 1PX -0.00008 0.21565 -0.00554 -0.17146 0.31619 11 1PY -0.01255 0.19151 -0.04322 -0.15739 -0.30925 12 1PZ 0.02648 -0.18174 -0.00489 0.17368 0.00368 13 4 C 1S -0.06499 0.01015 -0.00290 0.01663 -0.15066 14 1PX 0.11628 -0.06191 -0.13336 0.03630 0.31815 15 1PY 0.04770 -0.22743 -0.51480 0.10018 -0.03726 16 1PZ 0.04409 0.00593 0.02509 0.07132 0.10077 17 5 C 1S 0.01029 0.03032 -0.04947 0.00169 0.12735 18 1PX -0.65626 -0.02932 -0.14544 -0.08154 0.00529 19 1PY -0.13036 -0.04046 0.06092 -0.02904 -0.25356 20 1PZ -0.00189 0.00450 -0.05314 0.03624 0.09339 21 6 H 1S -0.00335 -0.03084 0.02426 -0.03352 0.07585 22 7 C 1S -0.01074 0.03022 0.04947 -0.00149 0.12744 23 1PX 0.65653 -0.02100 0.14545 0.08158 0.00505 24 1PY 0.13095 -0.03882 -0.06100 0.02866 -0.25387 25 1PZ -0.00233 -0.00443 -0.05308 0.03599 -0.09299 26 8 H 1S 0.00373 -0.03078 -0.02426 0.03369 0.07576 27 9 H 1S 0.01079 0.00675 -0.00297 0.08207 0.01201 28 10 H 1S -0.01091 0.00659 0.00295 -0.08195 0.01209 29 11 S 1S -0.00312 0.50336 -0.00015 -0.00030 -0.00417 30 1PX -0.00012 0.02043 0.00001 0.00028 0.19334 31 1PY -0.00006 -0.01661 0.00014 0.00052 -0.17197 32 1PZ -0.18063 -0.00079 0.14907 0.76319 -0.00061 33 1D 0 -0.00069 0.11446 -0.00004 -0.00001 -0.00740 34 1D+1 -0.02098 -0.00016 -0.00084 -0.04062 0.00004 35 1D-1 -0.01274 0.00010 0.01083 -0.03846 0.00014 36 1D+2 -0.00010 0.01881 -0.00002 0.00016 0.13019 37 1D-2 -0.00037 0.05685 -0.00002 -0.00008 -0.00934 38 12 O 1S 0.00036 -0.05781 0.00002 0.00013 0.06088 39 1PX 0.00174 -0.27951 0.00008 0.00031 0.11585 40 1PY -0.00063 0.11241 -0.00008 -0.00028 0.02655 41 1PZ 0.06242 0.00013 -0.05473 -0.25442 0.00023 42 13 O 1S 0.00043 -0.07114 0.00002 0.00002 -0.05283 43 1PX -0.00046 0.07438 -0.00004 -0.00014 -0.04928 44 1PY 0.00201 -0.31683 0.00005 -0.00011 -0.09838 45 1PZ 0.07049 0.00052 -0.04420 -0.25654 0.00032 46 14 C 1S 0.01497 -0.01710 0.00391 0.01578 -0.02973 47 1PX -0.04107 0.09088 0.11575 -0.03637 0.05138 48 1PY -0.07216 0.23751 0.39579 -0.05929 -0.05103 49 1PZ 0.01252 -0.01211 0.00296 0.01992 -0.01697 50 15 H 1S 0.00854 -0.00004 0.00470 0.01929 0.03933 51 16 H 1S -0.02205 0.00342 -0.00765 -0.01214 -0.08536 52 17 C 1S -0.01476 -0.01727 -0.00399 -0.01580 -0.02973 53 1PX 0.03997 0.09151 -0.11598 0.03649 0.05126 54 1PY 0.06913 0.23820 -0.39573 0.05920 -0.05122 55 1PZ 0.01224 0.01184 0.00370 0.01981 0.01705 56 18 H 1S 0.02198 0.00367 0.00773 0.01196 -0.08528 57 19 H 1S -0.00853 -0.00018 -0.00468 -0.01920 0.03929 36 37 38 39 40 V V V V V Eigenvalues -- 0.10565 0.11558 0.12179 0.13337 0.13829 1 1 C 1S -0.10919 -0.12921 -0.30118 -0.00669 -0.32202 2 1PX 0.16986 0.31453 0.00241 0.09824 0.14230 3 1PY -0.09860 -0.03723 0.04880 -0.06045 -0.12756 4 1PZ -0.06461 -0.27040 0.49568 -0.01448 0.12953 5 2 C 1S 0.12679 0.03992 -0.02294 0.01593 0.23708 6 1PX 0.22437 0.34687 0.00535 0.14130 0.20276 7 1PY 0.26037 -0.27890 -0.20817 -0.13798 0.19389 8 1PZ -0.07538 -0.02307 0.07180 -0.00642 -0.19731 9 3 C 1S 0.12691 -0.03979 0.02295 0.01614 -0.23773 10 1PX 0.22495 -0.34635 -0.00545 0.14153 -0.20260 11 1PY 0.26040 0.27889 0.20814 -0.13798 -0.19461 12 1PZ 0.07495 -0.02356 0.07136 0.00685 -0.19757 13 4 C 1S -0.10933 0.12896 0.30132 -0.00719 0.32216 14 1PX 0.17040 -0.31417 -0.00227 0.09843 -0.14237 15 1PY -0.09869 0.03662 -0.04776 -0.06050 0.12802 16 1PZ 0.06528 -0.27025 0.49566 0.01410 0.12922 17 5 C 1S -0.13577 0.11297 0.08383 0.00397 -0.09491 18 1PX -0.06726 -0.06006 0.05000 0.02725 -0.09695 19 1PY 0.23496 -0.22192 -0.15758 -0.07472 0.20790 20 1PZ -0.09169 0.13999 0.14546 0.01215 -0.27022 21 6 H 1S -0.04620 -0.03339 -0.04976 0.06816 0.10757 22 7 C 1S -0.13573 -0.11305 -0.08382 0.00397 0.09521 23 1PX -0.06749 0.06003 -0.04990 0.02723 0.09700 24 1PY 0.23501 0.22224 0.15776 -0.07465 -0.20891 25 1PZ 0.09130 0.13957 0.14515 -0.01185 -0.27006 26 8 H 1S -0.04615 0.03342 0.04983 0.06822 -0.10750 27 9 H 1S 0.08767 -0.03205 0.13124 0.00006 -0.08637 28 10 H 1S 0.08751 0.03213 -0.13134 0.00003 0.08618 29 11 S 1S -0.04026 -0.00003 0.00002 0.00241 -0.00001 30 1PX 0.37968 0.00038 -0.00032 -0.51874 0.00044 31 1PY 0.36738 0.00028 0.00000 0.52155 0.00092 32 1PZ -0.00045 0.02168 -0.08696 -0.00037 -0.00039 33 1D 0 -0.16411 -0.00009 0.00005 0.00495 -0.00023 34 1D+1 0.00006 0.02526 0.01526 -0.00010 0.01777 35 1D-1 -0.00018 -0.02771 -0.00130 -0.00021 0.01954 36 1D+2 -0.00759 0.00004 -0.00012 -0.32706 -0.00019 37 1D-2 -0.03464 -0.00002 0.00004 0.02618 -0.00013 38 12 O 1S 0.07591 0.00008 -0.00009 -0.15826 0.00005 39 1PX 0.09988 0.00011 -0.00015 -0.27896 -0.00002 40 1PY -0.17877 -0.00014 0.00006 -0.06262 -0.00033 41 1PZ 0.00020 0.00608 0.02995 -0.00001 0.00804 42 13 O 1S 0.08022 0.00005 0.00003 0.15183 0.00020 43 1PX -0.16922 -0.00015 0.00010 0.09726 -0.00025 44 1PY 0.11967 0.00006 0.00008 0.26444 0.00028 45 1PZ -0.00003 -0.01672 0.02192 -0.00018 0.00820 46 14 C 1S -0.00274 -0.02854 -0.02312 -0.03437 -0.07465 47 1PX 0.03353 0.00561 0.02382 0.06184 0.03132 48 1PY 0.01562 0.02893 0.01806 -0.00087 -0.04950 49 1PZ 0.00673 -0.05578 0.06135 -0.02442 -0.03151 50 15 H 1S 0.02718 -0.07484 0.15531 0.01447 0.04974 51 16 H 1S -0.06036 0.10557 -0.05567 -0.03355 0.04524 52 17 C 1S -0.00277 0.02852 0.02302 -0.03444 0.07459 53 1PX 0.03350 -0.00559 -0.02377 0.06188 -0.03131 54 1PY 0.01552 -0.02913 -0.01803 -0.00091 0.04933 55 1PZ -0.00667 -0.05571 0.06145 0.02437 -0.03148 56 18 H 1S -0.06019 -0.10569 0.05573 -0.03355 -0.04515 57 19 H 1S 0.02703 0.07486 -0.15529 0.01462 -0.04981 41 42 43 44 45 V V V V V Eigenvalues -- 0.14036 0.17704 0.18807 0.19268 0.19611 1 1 C 1S 0.09137 0.04586 -0.17665 0.26774 -0.25795 2 1PX -0.14097 -0.00849 -0.16345 0.32204 -0.17126 3 1PY 0.07485 0.01513 0.04217 -0.10123 0.05325 4 1PZ 0.05962 0.04864 -0.11635 0.19298 -0.20821 5 2 C 1S -0.29059 -0.17545 -0.23340 0.01701 0.14498 6 1PX -0.05706 0.00410 0.05768 -0.00190 0.04133 7 1PY -0.08522 -0.08427 0.00945 0.02315 -0.04758 8 1PZ 0.25351 -0.03532 -0.23453 -0.05424 0.18172 9 3 C 1S -0.28992 0.17544 -0.23338 -0.01712 0.14480 10 1PX -0.05642 -0.00407 0.05763 0.00190 0.04135 11 1PY -0.08524 0.08418 0.00993 -0.02320 -0.04790 12 1PZ -0.25281 -0.03546 0.23443 -0.05396 -0.18144 13 4 C 1S 0.09041 -0.04584 -0.17653 -0.26758 -0.25820 14 1PX -0.14052 0.00853 -0.16341 -0.32186 -0.17154 15 1PY 0.07443 -0.01507 0.04226 0.10140 0.05355 16 1PZ -0.05990 0.04864 0.11636 0.19273 0.20825 17 5 C 1S 0.09851 0.46332 -0.07827 -0.07170 0.06041 18 1PX 0.05353 0.02658 0.01364 0.00641 -0.01355 19 1PY -0.19008 -0.05801 -0.10996 -0.01366 0.04677 20 1PZ 0.07162 -0.43744 -0.04587 0.01046 0.04125 21 6 H 1S 0.03642 -0.07775 0.17140 0.06223 -0.10251 22 7 C 1S 0.09829 -0.46325 -0.07825 0.07165 0.06036 23 1PX 0.05327 -0.02682 0.01369 -0.00639 -0.01358 24 1PY -0.18965 0.05719 -0.10982 0.01367 0.04668 25 1PZ -0.07058 -0.43762 0.04601 0.01047 -0.04145 26 8 H 1S 0.03667 0.07764 0.17132 -0.06218 -0.10253 27 9 H 1S -0.04832 -0.18464 0.41476 -0.04009 -0.27039 28 10 H 1S -0.04854 0.18467 0.41484 0.04039 -0.27069 29 11 S 1S 0.00120 -0.00001 0.00150 0.00000 0.00780 30 1PX 0.41458 -0.00002 -0.03509 -0.00002 -0.02876 31 1PY 0.42649 0.00005 0.00004 -0.00004 0.05654 32 1PZ -0.00042 0.03861 -0.00004 -0.01681 -0.00006 33 1D 0 -0.13126 0.00003 -0.04179 -0.00003 0.01380 34 1D+1 0.00012 -0.01518 -0.00001 0.00516 0.00000 35 1D-1 -0.00015 -0.02026 -0.00005 0.01584 0.00002 36 1D+2 -0.02037 0.00001 -0.00443 -0.00001 -0.01559 37 1D-2 -0.09913 -0.00001 0.02928 0.00002 -0.01701 38 12 O 1S 0.07058 0.00000 -0.01124 0.00000 -0.01012 39 1PX 0.06098 0.00000 -0.02121 0.00000 -0.01886 40 1PY -0.19221 -0.00001 0.00833 0.00001 -0.00730 41 1PZ 0.00018 -0.01314 0.00000 0.00451 0.00001 42 13 O 1S 0.08280 0.00001 -0.00139 -0.00001 0.01452 43 1PX -0.18124 0.00000 0.00986 0.00001 -0.00329 44 1PY 0.09441 0.00000 -0.00583 0.00000 0.02156 45 1PZ -0.00004 -0.01693 0.00001 0.00831 -0.00001 46 14 C 1S -0.01049 0.03287 0.09944 0.17291 0.14718 47 1PX -0.03481 -0.01696 -0.20713 -0.36624 -0.19128 48 1PY -0.00558 0.00843 0.06521 0.10762 0.05589 49 1PZ -0.02469 0.04138 0.15940 0.24588 0.32065 50 15 H 1S -0.03707 0.02348 0.05351 0.07342 0.19665 51 16 H 1S 0.07443 -0.02935 0.06596 0.14348 -0.05254 52 17 C 1S -0.01075 -0.03289 0.09953 -0.17301 0.14706 53 1PX -0.03466 0.01701 -0.20726 0.36648 -0.19111 54 1PY -0.00560 -0.00837 0.06508 -0.10751 0.05536 55 1PZ 0.02486 0.04140 -0.15935 0.24608 -0.32036 56 18 H 1S 0.07460 0.02934 0.06602 -0.14353 -0.05263 57 19 H 1S -0.03698 -0.02348 0.05337 -0.07351 0.19648 46 47 48 49 50 V V V V V Eigenvalues -- 0.20043 0.20526 0.20530 0.20686 0.21345 1 1 C 1S 0.02134 0.01414 0.00240 -0.10438 0.06576 2 1PX 0.03841 -0.01010 -0.03501 0.05738 0.10881 3 1PY -0.00858 -0.00800 0.01143 -0.02218 -0.03325 4 1PZ -0.03779 0.01117 -0.02621 -0.11727 -0.18836 5 2 C 1S 0.24814 0.10470 -0.07915 0.11957 0.11651 6 1PX -0.04499 -0.04229 -0.00322 0.06049 0.02990 7 1PY -0.02996 0.07908 -0.02790 -0.00732 -0.00515 8 1PZ 0.31316 0.11708 0.01478 0.04770 0.07319 9 3 C 1S -0.24834 0.10125 0.08320 0.11983 -0.11641 10 1PX 0.04505 -0.04236 0.00145 0.06049 -0.02988 11 1PY 0.03054 0.07768 0.03108 -0.00741 0.00533 12 1PZ 0.31332 -0.11747 0.01006 -0.04785 0.07318 13 4 C 1S -0.02126 0.01419 -0.00169 -0.10438 -0.06561 14 1PX -0.03834 -0.01153 0.03452 0.05749 -0.10860 15 1PY 0.00849 -0.00755 -0.01178 -0.02200 0.03277 16 1PZ -0.03784 -0.01010 -0.02677 0.11748 -0.18852 17 5 C 1S 0.09867 -0.28587 -0.19976 -0.04264 0.03724 18 1PX 0.00971 0.03219 0.07387 -0.00528 -0.01737 19 1PY -0.00110 -0.17306 -0.37742 -0.00565 0.06818 20 1PZ -0.24635 -0.25701 -0.18292 -0.04067 -0.02050 21 6 H 1S 0.07100 0.47238 0.51412 0.05761 -0.06007 22 7 C 1S -0.09844 -0.29378 0.18824 -0.04236 -0.03733 23 1PX -0.00984 0.03519 -0.07262 -0.00537 0.01738 24 1PY 0.00075 -0.18749 0.36996 -0.00509 -0.06825 25 1PZ -0.24656 0.26406 -0.17326 0.04052 -0.02029 26 8 H 1S -0.07136 0.49242 -0.49500 0.05698 0.06021 27 9 H 1S 0.46156 -0.17210 -0.04135 -0.11464 0.12452 28 10 H 1S -0.46121 -0.17399 0.03450 -0.11433 -0.12460 29 11 S 1S 0.00001 0.00679 0.00013 -0.00088 0.00000 30 1PX -0.00001 0.04022 0.00081 -0.02345 0.00001 31 1PY -0.00004 -0.04583 -0.00089 -0.00449 -0.00004 32 1PZ -0.05784 -0.00054 0.02838 0.00005 -0.02199 33 1D 0 -0.00004 0.00239 0.00007 0.00842 -0.00001 34 1D+1 0.00147 0.00037 -0.01813 -0.00003 0.01096 35 1D-1 0.00580 0.00027 -0.01359 0.00000 0.00429 36 1D+2 0.00000 0.01305 0.00027 -0.00306 0.00000 37 1D-2 0.00002 -0.00643 -0.00015 0.00682 0.00001 38 12 O 1S -0.00001 0.01126 0.00023 -0.00399 0.00000 39 1PX -0.00001 0.01679 0.00034 -0.00238 0.00001 40 1PY 0.00002 0.00033 -0.00001 0.00563 0.00001 41 1PZ 0.01783 0.00024 -0.01171 -0.00002 0.00919 42 13 O 1S 0.00000 -0.01312 -0.00026 0.00095 -0.00001 43 1PX 0.00001 -0.00264 -0.00006 0.00645 0.00000 44 1PY 0.00001 -0.02240 -0.00045 0.00484 0.00000 45 1PZ 0.01866 0.00023 -0.01053 -0.00002 0.00760 46 14 C 1S -0.00103 0.02322 0.00642 -0.03227 -0.04151 47 1PX -0.08963 0.06402 0.07862 -0.34067 0.19473 48 1PY 0.02826 -0.01623 -0.02359 0.10418 -0.05841 49 1PZ -0.08622 0.04364 0.04072 -0.26398 0.37200 50 15 H 1S -0.10649 0.03482 0.04409 -0.25571 0.37895 51 16 H 1S 0.12589 -0.08709 -0.09693 0.40994 -0.27557 52 17 C 1S 0.00094 0.02344 -0.00547 -0.03238 0.04082 53 1PX 0.08948 0.06719 -0.07555 -0.34039 -0.19479 54 1PY -0.02844 -0.01732 0.02292 0.10480 0.05923 55 1PZ -0.08593 -0.04533 0.03864 0.26377 0.37215 56 18 H 1S -0.12564 -0.09103 0.09290 0.40988 0.27630 57 19 H 1S 0.10625 0.03668 -0.04235 -0.25547 -0.37866 51 52 53 54 55 V V V V V Eigenvalues -- 0.21608 0.22475 0.30448 0.30927 0.31463 1 1 C 1S -0.07835 -0.01848 0.00488 -0.00623 0.00838 2 1PX -0.08952 -0.15662 -0.01351 0.00220 -0.00497 3 1PY 0.02772 0.05140 0.00015 -0.00408 0.00347 4 1PZ -0.09794 -0.09190 -0.00281 -0.00584 0.00431 5 2 C 1S -0.00539 -0.05184 -0.07236 -0.00161 -0.02360 6 1PX 0.01452 -0.02607 0.05532 0.02351 0.00342 7 1PY -0.01121 -0.00129 0.05219 -0.02318 0.00355 8 1PZ 0.01619 0.00916 0.06490 0.00114 0.06086 9 3 C 1S -0.00556 0.05185 0.07242 0.00160 -0.02362 10 1PX 0.01448 0.02605 -0.05533 -0.02353 0.00341 11 1PY -0.01121 0.00129 -0.05208 0.02322 0.00343 12 1PZ -0.01607 0.00911 0.06504 0.00109 -0.06090 13 4 C 1S -0.07843 0.01849 -0.00488 0.00624 0.00838 14 1PX -0.08972 0.15659 0.01351 -0.00220 -0.00497 15 1PY 0.02785 -0.05150 -0.00016 0.00407 0.00346 16 1PZ 0.09777 -0.09183 -0.00281 -0.00585 -0.00431 17 5 C 1S 0.01413 -0.00007 0.00642 0.00603 0.00914 18 1PX -0.00183 0.00783 -0.00161 0.00369 0.00180 19 1PY 0.00163 -0.03046 -0.01434 -0.00336 -0.00489 20 1PZ 0.01277 -0.00101 -0.00396 0.00541 0.00532 21 6 H 1S -0.01747 0.01920 0.00278 -0.00300 -0.00468 22 7 C 1S 0.01409 0.00009 -0.00642 -0.00604 0.00915 23 1PX -0.00181 -0.00784 0.00160 -0.00369 0.00180 24 1PY 0.00152 0.03046 0.01433 0.00337 -0.00490 25 1PZ -0.01278 -0.00107 -0.00399 0.00541 -0.00531 26 8 H 1S -0.01739 -0.01922 -0.00278 0.00300 -0.00468 27 9 H 1S 0.00443 -0.03321 -0.00760 -0.00076 -0.01928 28 10 H 1S 0.00424 0.03315 0.00759 0.00076 -0.01926 29 11 S 1S 0.00371 0.00000 -0.00004 0.00000 -0.01811 30 1PX -0.01265 0.00001 -0.00004 0.00003 0.01446 31 1PY 0.01463 0.00001 -0.00002 -0.00002 0.01422 32 1PZ -0.00003 0.01303 0.02111 0.00043 -0.00001 33 1D 0 -0.00386 0.00002 -0.00079 -0.00104 -0.34951 34 1D+1 0.00001 -0.01279 0.72414 -0.66104 -0.00075 35 1D-1 0.00001 -0.01216 0.65737 0.72753 -0.00055 36 1D+2 -0.00261 0.00001 -0.00053 -0.00048 0.06325 37 1D-2 -0.00178 -0.00001 0.00073 -0.00047 0.91056 38 12 O 1S -0.00467 0.00000 0.00000 0.00001 0.02124 39 1PX -0.00931 0.00000 0.00002 0.00003 0.08807 40 1PY -0.00024 -0.00001 0.00009 -0.00008 0.09331 41 1PZ 0.00001 -0.00590 0.07707 -0.12338 -0.00007 42 13 O 1S 0.00337 0.00000 0.00000 -0.00001 0.02159 43 1PX 0.00078 0.00000 0.00003 0.00000 0.09975 44 1PY 0.00371 0.00000 0.00008 0.00008 0.08197 45 1PZ 0.00001 -0.00542 0.07399 0.12604 -0.00008 46 14 C 1S 0.43302 -0.42046 -0.00366 -0.00187 -0.00155 47 1PX 0.06693 -0.13955 -0.00113 0.00200 0.00345 48 1PY -0.02210 0.04510 -0.00014 -0.00204 -0.00191 49 1PZ -0.14273 0.05506 -0.00220 -0.00094 -0.00010 50 15 H 1S -0.42063 0.31260 0.00133 0.00051 0.00050 51 16 H 1S -0.29001 0.39828 0.00269 -0.00012 -0.00106 52 17 C 1S 0.43289 0.42063 0.00366 0.00187 -0.00155 53 1PX 0.06662 0.13956 0.00113 -0.00200 0.00345 54 1PY -0.02187 -0.04516 0.00013 0.00204 -0.00192 55 1PZ 0.14325 0.05519 -0.00220 -0.00094 0.00010 56 18 H 1S -0.28943 -0.39837 -0.00269 0.00012 -0.00106 57 19 H 1S -0.42104 -0.31283 -0.00133 -0.00051 0.00050 56 57 V V Eigenvalues -- 0.32906 0.34966 1 1 C 1S -0.00201 0.00483 2 1PX -0.00844 0.00355 3 1PY -0.00414 -0.00002 4 1PZ -0.00261 0.00444 5 2 C 1S -0.03738 -0.00027 6 1PX 0.03599 -0.00811 7 1PY 0.03351 0.00911 8 1PZ 0.00880 0.00008 9 3 C 1S -0.03744 -0.00027 10 1PX 0.03605 -0.00812 11 1PY 0.03353 0.00912 12 1PZ -0.00889 -0.00010 13 4 C 1S -0.00201 0.00484 14 1PX -0.00845 0.00355 15 1PY -0.00414 -0.00003 16 1PZ 0.00262 -0.00444 17 5 C 1S -0.00216 -0.00431 18 1PX -0.00487 -0.00070 19 1PY -0.00756 -0.00389 20 1PZ -0.00287 -0.00437 21 6 H 1S 0.00420 0.00412 22 7 C 1S -0.00216 -0.00431 23 1PX -0.00488 -0.00070 24 1PY -0.00756 -0.00388 25 1PZ 0.00289 0.00438 26 8 H 1S 0.00420 0.00412 27 9 H 1S 0.01343 -0.00028 28 10 H 1S 0.01341 -0.00029 29 11 S 1S -0.09441 -0.00121 30 1PX 0.10328 -0.16145 31 1PY 0.09434 0.17528 32 1PZ -0.00011 -0.00014 33 1D 0 0.89298 0.00820 34 1D+1 -0.00035 0.00011 35 1D-1 0.00115 0.00068 36 1D+2 0.01216 0.90571 37 1D-2 0.30191 -0.06038 38 12 O 1S 0.07442 -0.09991 39 1PX 0.17729 -0.19556 40 1PY -0.02819 0.10033 41 1PZ 0.00004 -0.00009 42 13 O 1S 0.07314 0.10179 43 1PX -0.01392 -0.08741 44 1PY 0.17570 0.20569 45 1PZ -0.00012 -0.00015 46 14 C 1S 0.00295 -0.00300 47 1PX -0.00101 0.00190 48 1PY 0.00175 -0.00113 49 1PZ 0.00235 -0.00171 50 15 H 1S -0.00048 0.00054 51 16 H 1S -0.00068 0.00046 52 17 C 1S 0.00295 -0.00300 53 1PX -0.00101 0.00190 54 1PY 0.00175 -0.00113 55 1PZ -0.00235 0.00170 56 18 H 1S -0.00068 0.00046 57 19 H 1S -0.00048 0.00054 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09438 2 1PX 0.00593 0.92802 3 1PY -0.00969 0.02339 0.96958 4 1PZ -0.02020 0.02198 -0.00572 0.94516 5 2 C 1S 0.23238 -0.37942 0.11175 0.14719 1.15001 6 1PX 0.43485 -0.56059 0.21894 0.26419 -0.07630 7 1PY -0.12758 0.21076 0.08442 -0.06969 -0.07531 8 1PZ -0.12815 0.18285 -0.04289 0.01324 0.00966 9 3 C 1S -0.02446 0.00659 0.00191 0.02131 -0.05652 10 1PX -0.01844 -0.01328 0.00035 0.04669 0.03450 11 1PY 0.01688 -0.00866 -0.00394 -0.01549 0.02208 12 1PZ -0.02897 -0.00308 0.00714 0.02504 -0.05656 13 4 C 1S 0.27272 0.01723 -0.00250 -0.46832 -0.02447 14 1PX 0.01735 0.10613 0.03463 -0.03701 0.00659 15 1PY -0.00154 0.03471 0.21635 0.00791 0.00187 16 1PZ 0.46828 0.03676 -0.00962 -0.66048 -0.02131 17 5 C 1S 0.00081 -0.00404 0.00926 0.00004 0.22637 18 1PX 0.00593 -0.00871 0.04762 -0.00448 0.05774 19 1PY -0.00022 -0.00597 -0.01888 0.00269 -0.39641 20 1PZ 0.00163 -0.00199 0.00020 0.00526 0.16705 21 6 H 1S 0.01824 -0.02674 -0.00111 0.00734 -0.01262 22 7 C 1S -0.00922 0.00322 -0.00749 0.00452 -0.01098 23 1PX -0.05712 0.08568 -0.02392 -0.03319 0.01822 24 1PY -0.00368 0.01490 0.00769 -0.00925 0.01429 25 1PZ -0.00178 0.00385 0.00590 -0.00187 -0.01057 26 8 H 1S 0.00402 -0.00343 0.00636 -0.00053 0.04096 27 9 H 1S 0.03807 -0.00094 0.00148 -0.04896 0.02872 28 10 H 1S 0.00195 -0.00166 -0.00083 0.01208 0.54838 29 11 S 1S -0.02127 0.01796 -0.00229 0.00514 0.17805 30 1PX 0.02461 -0.04869 -0.02187 -0.00297 0.15761 31 1PY -0.01200 0.01114 0.00737 0.00234 0.14727 32 1PZ 0.01213 -0.01250 -0.01648 -0.00811 0.24568 33 1D 0 -0.01498 0.02272 -0.00121 -0.00040 0.03053 34 1D+1 0.00995 -0.01744 -0.00590 -0.00162 0.06776 35 1D-1 -0.00023 0.00115 -0.00548 -0.00551 0.06414 36 1D+2 0.01580 -0.02796 -0.00550 0.00087 0.00408 37 1D-2 -0.00446 0.00021 0.00202 0.00251 0.05547 38 12 O 1S 0.01164 -0.01728 -0.00376 0.00042 0.00623 39 1PX 0.03239 -0.03908 0.00541 0.00299 -0.07693 40 1PY -0.00250 0.00567 0.00418 0.00319 -0.02097 41 1PZ 0.00284 -0.00203 0.01286 0.00660 -0.07502 42 13 O 1S -0.00239 0.00111 0.00094 -0.00054 0.00612 43 1PX -0.01776 0.01702 -0.01378 -0.00367 -0.02674 44 1PY 0.00091 -0.00396 -0.00033 -0.00417 -0.07628 45 1PZ -0.00732 0.00803 0.00422 0.00270 -0.07485 46 14 C 1S -0.01244 -0.00213 0.00036 0.01532 0.01658 47 1PX 0.00552 -0.00271 0.00241 -0.01304 -0.01796 48 1PY 0.00353 -0.00250 0.00665 0.00105 -0.00083 49 1PZ -0.03361 0.00882 -0.00257 0.03935 0.01764 50 15 H 1S 0.05515 0.00606 -0.00164 -0.07973 -0.00807 51 16 H 1S -0.01701 -0.00289 0.00094 0.02593 0.00346 52 17 C 1S 0.34048 0.37863 -0.11139 0.29436 -0.01175 53 1PX -0.41402 -0.21525 0.35054 -0.33823 0.03162 54 1PY 0.12093 0.35038 0.85485 0.09928 0.00955 55 1PZ -0.32129 -0.33878 0.09916 -0.11924 -0.01319 56 18 H 1S -0.01136 0.01163 -0.00574 -0.02579 0.05110 57 19 H 1S -0.00583 -0.02225 0.00603 0.01461 -0.01805 6 7 8 9 10 6 1PX 1.11776 7 1PY 0.06635 1.10660 8 1PZ 0.03903 0.04365 1.19011 9 3 C 1S 0.03452 0.02219 0.05651 1.14998 10 1PX -0.09022 -0.04554 -0.06724 -0.07625 1.11781 11 1PY -0.04543 -0.10047 -0.05451 -0.07530 0.06628 12 1PZ 0.06736 0.05484 0.05972 -0.00950 -0.03912 13 4 C 1S -0.01842 0.01694 0.02895 0.23233 0.43482 14 1PX -0.01331 -0.00866 0.00310 -0.37943 -0.56079 15 1PY 0.00027 -0.00393 -0.00708 0.11144 0.21835 16 1PZ -0.04668 0.01554 0.02502 -0.14729 -0.26445 17 5 C 1S -0.07066 0.43041 -0.14698 -0.01097 0.00937 18 1PX 0.16242 0.15785 -0.00568 0.01824 -0.05925 19 1PY 0.13027 -0.58502 0.21906 0.01430 -0.01925 20 1PZ -0.04288 0.30967 -0.01992 0.01054 -0.00499 21 6 H 1S 0.00230 -0.03328 0.00175 0.04096 -0.00858 22 7 C 1S 0.00937 0.00205 0.02151 0.22640 -0.07064 23 1PX -0.05926 -0.01713 -0.02362 0.05774 0.16243 24 1PY -0.01924 0.00021 0.00152 -0.39674 0.13030 25 1PZ 0.00505 -0.03406 0.01662 -0.16630 0.04257 26 8 H 1S -0.00859 0.07768 -0.02298 -0.01263 0.00229 27 9 H 1S -0.02470 -0.01956 -0.02715 0.54834 -0.14894 28 10 H 1S -0.14891 -0.10458 0.78404 0.02872 -0.02468 29 11 S 1S -0.25610 -0.23635 -0.23974 0.17810 -0.25608 30 1PX -0.10581 -0.17257 -0.18262 0.15765 -0.10574 31 1PY -0.17210 -0.08335 -0.17072 0.14690 -0.17162 32 1PZ -0.28376 -0.26969 -0.20371 -0.24600 0.28403 33 1D 0 -0.06172 -0.05615 -0.01084 0.03074 -0.06199 34 1D+1 -0.06109 -0.08302 -0.07367 -0.06787 0.06118 35 1D-1 -0.08288 -0.05169 -0.06973 -0.06407 0.08274 36 1D+2 0.02368 -0.03391 -0.00539 0.00419 0.02357 37 1D-2 -0.06295 -0.05530 -0.07763 0.05538 -0.06284 38 12 O 1S 0.01061 -0.00806 -0.00573 0.00623 0.01063 39 1PX 0.11988 0.09103 0.09475 -0.07695 0.11988 40 1PY 0.00286 0.00441 0.01623 -0.02085 0.00272 41 1PZ 0.07845 0.08039 0.06134 0.07504 -0.07838 42 13 O 1S -0.00668 0.01066 -0.00554 0.00611 -0.00667 43 1PX 0.00968 0.01199 0.02313 -0.02674 0.00965 44 1PY 0.10044 0.11161 0.09438 -0.07619 0.10029 45 1PZ 0.08367 0.07495 0.06153 0.07496 -0.08378 46 14 C 1S 0.03360 -0.00762 -0.00889 -0.01176 -0.01880 47 1PX -0.03001 0.00916 0.01099 0.03163 0.03706 48 1PY 0.01828 0.00206 0.00851 0.00960 -0.03035 49 1PZ 0.03081 -0.00900 -0.00793 0.01317 -0.00489 50 15 H 1S -0.01403 0.00502 0.00719 -0.01806 -0.02922 51 16 H 1S 0.00630 -0.00174 -0.00290 0.05110 0.08260 52 17 C 1S -0.01881 0.00354 -0.01293 0.01658 0.03361 53 1PX 0.03702 -0.02765 -0.01418 -0.01796 -0.03000 54 1PY -0.03044 -0.04828 -0.01181 -0.00083 0.01832 55 1PZ 0.00494 0.00266 -0.00008 -0.01763 -0.03084 56 18 H 1S 0.08258 -0.02453 -0.01438 0.00347 0.00630 57 19 H 1S -0.02920 0.00853 0.00575 -0.00807 -0.01404 11 12 13 14 15 11 1PY 1.10646 12 1PZ -0.04349 1.19034 13 4 C 1S -0.12731 0.12832 1.09439 14 1PX 0.21039 -0.18317 0.00594 0.92797 15 1PY 0.08463 0.04273 -0.00973 0.02336 0.96959 16 1PZ 0.06950 0.01307 0.02025 -0.02204 0.00565 17 5 C 1S 0.00200 -0.02151 -0.00923 0.00324 -0.00751 18 1PX -0.01706 0.02370 -0.05711 0.08570 -0.02384 19 1PY 0.00027 -0.00150 -0.00367 0.01489 0.00770 20 1PZ 0.03409 0.01655 0.00182 -0.00393 -0.00590 21 6 H 1S 0.07773 0.02283 0.00403 -0.00343 0.00636 22 7 C 1S 0.43072 0.14614 0.00081 -0.00404 0.00924 23 1PX 0.15779 0.00535 0.00590 -0.00869 0.04760 24 1PY -0.58603 -0.21793 -0.00022 -0.00597 -0.01887 25 1PZ -0.30861 -0.01887 -0.00163 0.00201 -0.00017 26 8 H 1S -0.03330 -0.00168 0.01825 -0.02675 -0.00112 27 9 H 1S -0.10612 -0.78385 0.00197 -0.00169 -0.00086 28 10 H 1S -0.01950 0.02718 0.03808 -0.00092 0.00157 29 11 S 1S -0.23590 0.24024 -0.02128 0.01796 -0.00229 30 1PX -0.17223 0.18298 0.02463 -0.04872 -0.02186 31 1PY -0.08254 0.17058 -0.01203 0.01117 0.00741 32 1PZ 0.26945 -0.20449 -0.01213 0.01249 0.01644 33 1D 0 -0.05630 0.01114 -0.01499 0.02274 -0.00122 34 1D+1 0.08299 -0.07397 -0.00994 0.01744 0.00589 35 1D-1 0.05133 -0.06980 0.00021 -0.00114 0.00545 36 1D+2 -0.03401 0.00557 0.01581 -0.02798 -0.00552 37 1D-2 -0.05501 0.07765 -0.00447 0.00024 0.00203 38 12 O 1S -0.00805 0.00574 0.01165 -0.01729 -0.00376 39 1PX 0.09085 -0.09494 0.03241 -0.03911 0.00540 40 1PY 0.00424 -0.01615 -0.00250 0.00566 0.00415 41 1PZ -0.08024 0.06148 -0.00282 0.00202 -0.01285 42 13 O 1S 0.01069 0.00552 -0.00239 0.00111 0.00094 43 1PX 0.01193 -0.02315 -0.01776 0.01703 -0.01380 44 1PY 0.11132 -0.09451 0.00091 -0.00397 -0.00034 45 1PZ -0.07495 0.06178 0.00733 -0.00803 -0.00421 46 14 C 1S 0.00357 0.01293 0.34051 0.37857 -0.11178 47 1PX -0.02759 0.01422 -0.41401 -0.21530 0.35046 48 1PY -0.04826 0.01191 0.12107 0.35053 0.85485 49 1PZ -0.00258 -0.00011 0.32127 0.33830 -0.10079 50 15 H 1S 0.00853 -0.00577 -0.00583 -0.02226 0.00601 51 16 H 1S -0.02450 0.01441 -0.01136 0.01166 -0.00566 52 17 C 1S -0.00760 0.00890 -0.01245 -0.00213 0.00032 53 1PX 0.00913 -0.01101 0.00553 -0.00271 0.00247 54 1PY 0.00205 -0.00852 0.00356 -0.00252 0.00667 55 1PZ 0.00897 -0.00792 0.03360 -0.00882 0.00265 56 18 H 1S -0.00174 0.00291 -0.01702 -0.00289 0.00089 57 19 H 1S 0.00501 -0.00720 0.05515 0.00607 -0.00148 16 17 18 19 20 16 1PZ 0.94516 17 5 C 1S -0.00450 1.11501 18 1PX 0.03322 -0.01966 1.01124 19 1PY 0.00923 0.07141 0.01049 0.99928 20 1PZ -0.00190 0.04268 -0.01450 0.06160 1.00168 21 6 H 1S 0.00052 0.59185 -0.11261 0.60397 0.48044 22 7 C 1S -0.00006 0.31498 -0.00063 0.01727 -0.50769 23 1PX 0.00439 -0.00033 0.93437 0.14676 0.00313 24 1PY -0.00264 0.01828 0.14682 0.15207 -0.03402 25 1PZ 0.00526 0.50769 -0.00410 0.03246 -0.61070 26 8 H 1S -0.00733 -0.02042 -0.00151 0.00678 0.02073 27 9 H 1S -0.01209 0.03763 0.01622 -0.00025 -0.04082 28 10 H 1S 0.04897 0.00057 0.00665 -0.00403 0.00691 29 11 S 1S -0.00515 -0.01492 0.05414 0.02661 0.01107 30 1PX 0.00302 -0.00613 0.03253 0.01055 0.00456 31 1PY -0.00238 0.02776 -0.01187 -0.04559 0.00226 32 1PZ -0.00814 0.01129 -0.06383 -0.00942 -0.00600 33 1D 0 0.00042 -0.01405 0.01744 0.02649 -0.00040 34 1D+1 -0.00162 0.00094 -0.01830 -0.00022 -0.00494 35 1D-1 -0.00552 0.00870 -0.01938 -0.01730 0.00003 36 1D+2 -0.00084 -0.01576 0.01656 0.02928 -0.00139 37 1D-2 -0.00252 -0.00041 0.01108 -0.00314 0.00394 38 12 O 1S -0.00041 -0.00225 0.00268 0.00110 -0.00108 39 1PX -0.00299 -0.00358 -0.01588 -0.00359 -0.00876 40 1PY -0.00319 -0.01837 0.00993 0.02317 -0.00503 41 1PZ 0.00664 -0.00619 0.02739 0.00673 0.00210 42 13 O 1S 0.00053 0.01153 -0.00992 -0.01794 0.00116 43 1PX 0.00370 0.00026 0.00255 0.00097 0.00374 44 1PY 0.00419 0.02951 -0.03707 -0.04650 0.00162 45 1PZ 0.00270 0.00268 0.03688 -0.00285 0.00683 46 14 C 1S -0.29428 0.00199 0.00994 -0.00024 0.00030 47 1PX 0.33766 -0.00535 -0.02923 -0.00077 -0.00048 48 1PY -0.10094 -0.00711 -0.03247 0.00041 -0.00227 49 1PZ -0.11912 0.00309 0.00596 -0.00121 -0.00043 50 15 H 1S -0.01463 -0.00107 0.00634 0.00211 -0.00021 51 16 H 1S 0.02580 -0.00028 -0.01728 -0.00250 0.00017 52 17 C 1S -0.01531 0.00987 -0.00602 -0.01686 0.00447 53 1PX 0.01303 -0.02412 0.00290 0.03819 -0.01445 54 1PY -0.00105 -0.04569 -0.03869 0.06762 -0.03126 55 1PZ 0.03932 -0.00723 0.00230 0.01162 -0.00403 56 18 H 1S -0.02594 -0.00135 0.00417 0.00391 -0.00009 57 19 H 1S 0.07973 0.00120 0.00100 -0.00188 -0.00003 21 22 23 24 25 21 6 H 1S 0.83627 22 7 C 1S -0.02043 1.11499 23 1PX -0.00153 -0.01972 1.01128 24 1PY 0.00673 0.07133 0.01051 0.99902 25 1PZ -0.02076 -0.04282 0.01447 -0.06161 1.00190 26 8 H 1S -0.00155 0.59186 -0.11282 0.60305 -0.48154 27 9 H 1S -0.00643 0.00057 0.00666 -0.00405 -0.00691 28 10 H 1S -0.00730 0.03762 0.01628 -0.00016 0.04081 29 11 S 1S 0.03156 -0.01493 0.05413 0.02658 -0.01115 30 1PX 0.01772 -0.00614 0.03254 0.01054 -0.00460 31 1PY 0.01287 0.02776 -0.01177 -0.04560 -0.00218 32 1PZ 0.02006 -0.01136 0.06386 0.00952 -0.00604 33 1D 0 0.00692 -0.01403 0.01737 0.02645 0.00034 34 1D+1 0.00546 -0.00094 0.01828 0.00021 -0.00494 35 1D-1 0.00010 -0.00877 0.01946 0.01744 -0.00001 36 1D+2 0.00534 -0.01575 0.01652 0.02927 0.00133 37 1D-2 0.00489 -0.00041 0.01112 -0.00315 -0.00395 38 12 O 1S 0.00108 -0.00226 0.00268 0.00110 0.00108 39 1PX -0.00942 -0.00358 -0.01590 -0.00357 0.00878 40 1PY 0.00527 -0.01836 0.00984 0.02317 0.00499 41 1PZ -0.00551 0.00624 -0.02742 -0.00678 0.00212 42 13 O 1S -0.00150 0.01154 -0.00991 -0.01795 -0.00112 43 1PX -0.00215 0.00026 0.00254 0.00096 -0.00374 44 1PY -0.01565 0.02953 -0.03711 -0.04652 -0.00151 45 1PZ -0.00951 -0.00272 -0.03685 0.00292 0.00685 46 14 C 1S 0.00250 0.00986 -0.00602 -0.01685 -0.00443 47 1PX -0.00435 -0.02408 0.00293 0.03816 0.01435 48 1PY -0.00669 -0.04570 -0.03867 0.06769 0.03114 49 1PZ 0.00194 0.00731 -0.00224 -0.01175 -0.00406 50 15 H 1S -0.00017 0.00120 0.00099 -0.00188 0.00004 51 16 H 1S 0.00053 -0.00135 0.00417 0.00391 0.00008 52 17 C 1S -0.00103 0.00199 0.00994 -0.00024 -0.00031 53 1PX 0.00700 -0.00536 -0.02926 -0.00077 0.00050 54 1PY 0.01485 -0.00711 -0.03246 0.00041 0.00228 55 1PZ 0.00024 -0.00307 -0.00591 0.00121 -0.00043 56 18 H 1S 0.00414 -0.00028 -0.01728 -0.00250 -0.00016 57 19 H 1S -0.00108 -0.00107 0.00634 0.00210 0.00020 26 27 28 29 30 26 8 H 1S 0.83626 27 9 H 1S -0.00731 0.80245 28 10 H 1S -0.00643 -0.00045 0.80248 29 11 S 1S 0.03155 -0.00509 -0.00511 1.27544 30 1PX 0.01772 -0.01149 -0.01149 0.03026 0.67146 31 1PY 0.01283 -0.00920 -0.00915 0.02695 0.01904 32 1PZ -0.02007 -0.02113 0.02110 0.00003 -0.00001 33 1D 0 0.00692 0.01917 0.01916 -0.01922 0.06244 34 1D+1 -0.00547 0.00629 -0.00628 -0.00001 -0.00004 35 1D-1 -0.00007 0.00523 -0.00518 -0.00003 0.00002 36 1D+2 0.00535 -0.00160 -0.00159 0.00089 -0.08198 37 1D-2 0.00488 -0.01296 -0.01296 0.00352 0.03030 38 12 O 1S 0.00108 0.00020 0.00020 0.10656 -0.35202 39 1PX -0.00941 0.00868 0.00869 0.45335 -0.55415 40 1PY 0.00528 0.00358 0.00356 -0.15850 0.25082 41 1PZ 0.00549 0.01044 -0.01042 0.00020 -0.00027 42 13 O 1S -0.00150 0.00071 0.00071 0.10629 0.07055 43 1PX -0.00216 0.00430 0.00429 -0.13082 0.36795 44 1PY -0.01564 0.00944 0.00944 0.46097 0.18818 45 1PZ 0.00953 0.01034 -0.01032 -0.00029 -0.00012 46 14 C 1S -0.00103 -0.00718 -0.00354 0.01730 0.00895 47 1PX 0.00699 0.00826 0.00428 -0.00633 0.00064 48 1PY 0.01486 0.01134 0.00400 0.05124 0.01853 49 1PZ -0.00026 -0.00561 -0.00523 0.01111 0.00625 50 15 H 1S -0.00108 0.01238 0.00814 0.00117 -0.00019 51 16 H 1S 0.00414 0.00619 -0.00238 -0.00767 0.00298 52 17 C 1S 0.00250 -0.00353 -0.00718 0.01729 0.00895 53 1PX -0.00436 0.00428 0.00827 -0.00629 0.00064 54 1PY -0.00669 0.00401 0.01135 0.05126 0.01854 55 1PZ -0.00193 0.00521 0.00558 -0.01120 -0.00628 56 18 H 1S 0.00053 -0.00238 0.00618 -0.00767 0.00298 57 19 H 1S -0.00017 0.00814 0.01237 0.00116 -0.00019 31 32 33 34 35 31 1PY 0.66634 32 1PZ 0.00003 0.69526 33 1D 0 0.05821 -0.00010 0.03072 34 1D+1 0.00001 0.02961 -0.00005 0.06899 35 1D-1 0.00016 0.02753 -0.00006 0.00522 0.06920 36 1D+2 0.09274 -0.00010 0.00329 0.00000 0.00002 37 1D-2 0.01667 0.00000 0.04392 -0.00005 0.00006 38 12 O 1S 0.09521 -0.00011 -0.05161 0.00005 -0.00003 39 1PX 0.25364 -0.00024 -0.10594 0.00022 -0.00004 40 1PY 0.33682 0.00009 -0.02639 -0.00009 -0.00019 41 1PZ 0.00010 0.43346 -0.00007 -0.29566 0.06008 42 13 O 1S -0.35904 0.00026 -0.05204 0.00004 -0.00012 43 1PX 0.18645 -0.00013 -0.03523 0.00021 0.00011 44 1PY -0.58439 0.00079 -0.10489 0.00017 -0.00047 45 1PZ 0.00075 0.43635 0.00050 0.04006 -0.30048 46 14 C 1S 0.01024 -0.01062 0.00331 -0.00088 -0.00353 47 1PX -0.00323 -0.00314 -0.00137 -0.00381 0.00037 48 1PY 0.02694 -0.04744 0.01557 -0.00922 -0.01060 49 1PZ 0.00578 -0.00585 0.00264 -0.00018 -0.00153 50 15 H 1S 0.00090 -0.00305 0.00068 -0.00052 -0.00119 51 16 H 1S -0.00408 0.00290 -0.00398 -0.00117 0.00155 52 17 C 1S 0.01026 0.01061 0.00329 0.00088 0.00354 53 1PX -0.00321 0.00317 -0.00136 0.00382 -0.00036 54 1PY 0.02703 0.04742 0.01554 0.00921 0.01064 55 1PZ -0.00583 -0.00593 -0.00266 -0.00019 -0.00156 56 18 H 1S -0.00408 -0.00290 -0.00397 0.00117 -0.00156 57 19 H 1S 0.00090 0.00304 0.00067 0.00052 0.00119 36 37 38 39 40 36 1D+2 0.10010 37 1D-2 0.00111 0.11600 38 12 O 1S 0.06109 -0.05632 1.87800 39 1PX 0.13244 -0.20563 -0.24601 1.39639 40 1PY -0.25396 -0.20522 0.06868 0.13321 1.78353 41 1PZ 0.00018 -0.00008 -0.00008 -0.00018 0.00004 42 13 O 1S -0.06858 -0.04765 0.02953 0.03265 0.08052 43 1PX 0.21223 -0.25256 0.08308 0.14412 -0.14085 44 1PY -0.17525 -0.16911 0.02663 -0.09988 0.15755 45 1PZ 0.00037 0.00016 -0.00001 0.00006 -0.00021 46 14 C 1S -0.00243 0.00385 -0.00065 -0.00893 -0.00091 47 1PX 0.00317 -0.00029 0.00101 0.00119 -0.00089 48 1PY -0.00677 0.01010 -0.00420 -0.03905 -0.00328 49 1PZ -0.00125 0.00214 -0.00010 -0.00499 -0.00064 50 15 H 1S -0.00092 -0.00008 -0.00047 -0.00200 -0.00043 51 16 H 1S 0.00402 -0.00108 0.00245 0.00891 -0.00035 52 17 C 1S -0.00244 0.00385 -0.00064 -0.00893 -0.00091 53 1PX 0.00316 -0.00027 0.00101 0.00116 -0.00090 54 1PY -0.00679 0.01012 -0.00420 -0.03906 -0.00332 55 1PZ 0.00126 -0.00216 0.00010 0.00505 0.00065 56 18 H 1S 0.00402 -0.00108 0.00245 0.00891 -0.00034 57 19 H 1S -0.00092 -0.00008 -0.00047 -0.00200 -0.00044 41 42 43 44 45 41 1PZ 1.81091 42 13 O 1S -0.00006 1.87734 43 1PX 0.00013 0.05179 1.79699 44 1PY -0.00025 -0.25041 0.10668 1.38255 45 1PZ -0.12735 0.00018 -0.00007 0.00026 1.80836 46 14 C 1S 0.00491 0.00062 0.00157 -0.00545 0.00312 47 1PX 0.00050 0.00037 0.00296 0.00370 0.00155 48 1PY 0.02017 0.00334 0.02420 -0.00991 0.01440 49 1PZ 0.00320 0.00044 0.00151 -0.00320 0.00156 50 15 H 1S 0.00146 0.00016 0.00109 -0.00013 0.00072 51 16 H 1S -0.00234 -0.00016 -0.00315 0.00254 -0.00045 52 17 C 1S -0.00492 0.00062 0.00157 -0.00546 -0.00312 53 1PX -0.00052 0.00037 0.00297 0.00369 -0.00157 54 1PY -0.02019 0.00334 0.02418 -0.00995 -0.01441 55 1PZ 0.00324 -0.00044 -0.00155 0.00322 0.00158 56 18 H 1S 0.00235 -0.00016 -0.00314 0.00254 0.00045 57 19 H 1S -0.00145 0.00016 0.00109 -0.00013 -0.00072 46 47 48 49 50 46 14 C 1S 1.11964 47 1PX 0.05498 1.07609 48 1PY -0.01493 -0.01146 1.03870 49 1PZ -0.04260 0.05739 -0.01657 1.11396 50 15 H 1S 0.55642 -0.07551 0.02161 -0.80308 0.83570 51 16 H 1S 0.55525 0.71742 -0.21536 0.29918 0.00684 52 17 C 1S -0.01235 -0.01090 0.00181 -0.00752 0.00450 53 1PX -0.01090 -0.02850 -0.05848 -0.00640 0.00471 54 1PY 0.00181 -0.05829 -0.21240 0.00095 -0.00096 55 1PZ 0.00752 0.00651 -0.00059 0.00159 0.00013 56 18 H 1S 0.00067 0.00181 0.00108 0.00920 -0.00256 57 19 H 1S 0.00450 0.00471 -0.00096 -0.00013 0.00803 51 52 53 54 55 51 16 H 1S 0.83453 52 17 C 1S 0.00067 1.11965 53 1PX 0.00180 0.05499 1.07605 54 1PY 0.00107 -0.01489 -0.01153 1.03874 55 1PZ -0.00919 0.04260 -0.05734 0.01676 1.11395 56 18 H 1S 0.02686 0.55525 0.71715 -0.21631 -0.29915 57 19 H 1S -0.00256 0.55643 -0.07516 0.02296 0.80307 56 57 56 18 H 1S 0.83453 57 19 H 1S 0.00684 0.83570 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09438 2 1PX 0.00000 0.92802 3 1PY 0.00000 0.00000 0.96958 4 1PZ 0.00000 0.00000 0.00000 0.94516 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.11776 7 1PY 0.00000 1.10660 8 1PZ 0.00000 0.00000 1.19011 9 3 C 1S 0.00000 0.00000 0.00000 1.14998 10 1PX 0.00000 0.00000 0.00000 0.00000 1.11781 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1.10646 12 1PZ 0.00000 1.19034 13 4 C 1S 0.00000 0.00000 1.09439 14 1PX 0.00000 0.00000 0.00000 0.92797 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96959 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.94516 17 5 C 1S 0.00000 1.11501 18 1PX 0.00000 0.00000 1.01124 19 1PY 0.00000 0.00000 0.00000 0.99928 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00168 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 H 1S 0.83627 22 7 C 1S 0.00000 1.11499 23 1PX 0.00000 0.00000 1.01128 24 1PY 0.00000 0.00000 0.00000 0.99902 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.00190 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.83626 27 9 H 1S 0.00000 0.80245 28 10 H 1S 0.00000 0.00000 0.80248 29 11 S 1S 0.00000 0.00000 0.00000 1.27544 30 1PX 0.00000 0.00000 0.00000 0.00000 0.67146 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PY 0.66634 32 1PZ 0.00000 0.69526 33 1D 0 0.00000 0.00000 0.03072 34 1D+1 0.00000 0.00000 0.00000 0.06899 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.06920 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1D+2 0.10010 37 1D-2 0.00000 0.11600 38 12 O 1S 0.00000 0.00000 1.87800 39 1PX 0.00000 0.00000 0.00000 1.39639 40 1PY 0.00000 0.00000 0.00000 0.00000 1.78353 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 1PZ 1.81091 42 13 O 1S 0.00000 1.87734 43 1PX 0.00000 0.00000 1.79699 44 1PY 0.00000 0.00000 0.00000 1.38255 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.80836 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.11964 47 1PX 0.00000 1.07609 48 1PY 0.00000 0.00000 1.03870 49 1PZ 0.00000 0.00000 0.00000 1.11396 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83570 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.83453 52 17 C 1S 0.00000 1.11965 53 1PX 0.00000 0.00000 1.07605 54 1PY 0.00000 0.00000 0.00000 1.03874 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11395 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 0.83453 57 19 H 1S 0.00000 0.83570 Gross orbital populations: 1 1 1 C 1S 1.09438 2 1PX 0.92802 3 1PY 0.96958 4 1PZ 0.94516 5 2 C 1S 1.15001 6 1PX 1.11776 7 1PY 1.10660 8 1PZ 1.19011 9 3 C 1S 1.14998 10 1PX 1.11781 11 1PY 1.10646 12 1PZ 1.19034 13 4 C 1S 1.09439 14 1PX 0.92797 15 1PY 0.96959 16 1PZ 0.94516 17 5 C 1S 1.11501 18 1PX 1.01124 19 1PY 0.99928 20 1PZ 1.00168 21 6 H 1S 0.83627 22 7 C 1S 1.11499 23 1PX 1.01128 24 1PY 0.99902 25 1PZ 1.00190 26 8 H 1S 0.83626 27 9 H 1S 0.80245 28 10 H 1S 0.80248 29 11 S 1S 1.27544 30 1PX 0.67146 31 1PY 0.66634 32 1PZ 0.69526 33 1D 0 0.03072 34 1D+1 0.06899 35 1D-1 0.06920 36 1D+2 0.10010 37 1D-2 0.11600 38 12 O 1S 1.87800 39 1PX 1.39639 40 1PY 1.78353 41 1PZ 1.81091 42 13 O 1S 1.87734 43 1PX 1.79699 44 1PY 1.38255 45 1PZ 1.80836 46 14 C 1S 1.11964 47 1PX 1.07609 48 1PY 1.03870 49 1PZ 1.11396 50 15 H 1S 0.83570 51 16 H 1S 0.83453 52 17 C 1S 1.11965 53 1PX 1.07605 54 1PY 1.03874 55 1PZ 1.11395 56 18 H 1S 0.83453 57 19 H 1S 0.83570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.564487 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.564597 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937109 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127203 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836266 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.127188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.802453 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802482 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.693514 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.868826 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.865231 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348395 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835696 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834530 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834530 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835704 Mulliken charges: 1 1 C 0.062860 2 C -0.564487 3 C -0.564597 4 C 0.062891 5 C -0.127203 6 H 0.163734 7 C -0.127188 8 H 0.163742 9 H 0.197547 10 H 0.197518 11 S 2.306486 12 O -0.868826 13 O -0.865231 14 C -0.348395 15 H 0.164304 16 H 0.165470 17 C -0.348392 18 H 0.165470 19 H 0.164296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062860 2 C -0.366969 3 C -0.367050 4 C 0.062891 5 C 0.036532 7 C 0.036554 11 S 2.306486 12 O -0.868826 13 O -0.865231 14 C -0.018620 17 C -0.018626 APT charges: 1 1 C 0.149106 2 C -0.748634 3 C -0.748822 4 C 0.149141 5 C -0.108211 6 H 0.190299 7 C -0.108222 8 H 0.190308 9 H 0.215106 10 H 0.215053 11 S 3.093467 12 O -1.193134 13 O -1.158676 14 C -0.464563 15 H 0.215579 16 H 0.180597 17 C -0.464554 18 H 0.180587 19 H 0.215583 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149106 2 C -0.533581 3 C -0.533715 4 C 0.149141 5 C 0.082088 7 C 0.082086 11 S 3.093467 12 O -1.193134 13 O -1.158676 14 C -0.068387 17 C -0.068385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2105 Y= 2.2862 Z= -0.0021 Tot= 3.9413 N-N= 3.520755874005D+02 E-N=-6.316960968862D+02 KE=-3.463791251199D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207029 -1.068952 2 O -1.116248 -0.999210 3 O -1.068582 -0.890775 4 O -1.014441 -0.981705 5 O -0.990901 -0.996172 6 O -0.892526 -0.869149 7 O -0.889392 -0.900184 8 O -0.785577 -0.768973 9 O -0.728480 -0.674392 10 O -0.722231 -0.726469 11 O -0.651857 -0.632878 12 O -0.645692 -0.608384 13 O -0.607847 -0.572984 14 O -0.576411 -0.505895 15 O -0.560619 -0.489408 16 O -0.553325 -0.482528 17 O -0.532019 -0.408648 18 O -0.528310 -0.494726 19 O -0.517254 -0.508836 20 O -0.511080 -0.459842 21 O -0.473526 -0.449500 22 O -0.463347 -0.427604 23 O -0.450327 -0.389316 24 O -0.435950 -0.273454 25 O -0.430606 -0.308078 26 O -0.421485 -0.339502 27 O -0.412544 -0.348549 28 O -0.383123 -0.378154 29 O -0.360956 -0.364690 30 V -0.011321 -0.275707 31 V 0.009832 -0.280375 32 V 0.010969 -0.221951 33 V 0.050883 -0.257186 34 V 0.088328 -0.134117 35 V 0.091054 -0.210070 36 V 0.105646 -0.170172 37 V 0.115579 -0.211751 38 V 0.121788 -0.231210 39 V 0.133371 -0.082572 40 V 0.138286 -0.232093 41 V 0.140363 -0.149168 42 V 0.177041 -0.221998 43 V 0.188072 -0.244662 44 V 0.192681 -0.174397 45 V 0.196110 -0.209395 46 V 0.200433 -0.247164 47 V 0.205260 -0.253170 48 V 0.205302 -0.242442 49 V 0.206865 -0.234123 50 V 0.213450 -0.224236 51 V 0.216082 -0.265068 52 V 0.224751 -0.252676 53 V 0.304476 -0.126250 54 V 0.309273 -0.123153 55 V 0.314628 -0.118734 56 V 0.329059 -0.082279 57 V 0.349663 -0.042437 Total kinetic energy from orbitals=-3.463791251199D+01 Exact polarizability: 90.533 -14.065 63.397 0.021 0.032 97.361 Approx polarizability: 64.392 -13.791 48.155 0.019 0.027 72.992 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 --- -1.5001 -0.0668 -0.0031 0.1431 2.6120 2.9296 Low frequencies --- 86.5864 138.7383 174.5660 Diagonal vibrational polarizability: 41.1449442 31.2605899 36.1522394 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 -- 86.5864 138.7383 174.5660 Red. masses -- 3.7066 5.5059 10.2819 Frc consts -- 0.0164 0.0624 0.1846 IR Inten -- 0.5084 3.8603 0.1681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.02 0.03 2 6 0.01 0.07 -0.02 -0.03 0.13 0.00 -0.01 0.06 -0.05 3 6 -0.01 -0.07 -0.02 -0.03 0.13 0.00 0.01 -0.06 -0.05 4 6 0.02 0.04 -0.01 -0.05 0.04 0.00 0.01 -0.02 0.03 5 6 0.02 0.04 -0.10 -0.03 0.12 0.00 0.00 0.03 -0.16 6 1 0.04 0.08 -0.15 -0.04 0.12 0.00 -0.02 0.07 -0.21 7 6 -0.02 -0.04 -0.10 -0.03 0.12 0.00 0.00 -0.03 -0.16 8 1 -0.04 -0.08 -0.15 -0.04 0.12 0.00 0.02 -0.07 -0.21 9 1 -0.02 -0.14 -0.01 -0.03 0.14 0.00 0.06 -0.17 -0.04 10 1 0.02 0.14 -0.01 -0.03 0.14 0.00 -0.06 0.17 -0.04 11 16 0.00 0.00 0.04 0.06 0.04 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.02 0.00 -0.19 0.00 0.00 0.00 0.56 13 8 0.00 0.00 0.14 0.31 0.09 0.00 0.00 0.00 -0.48 14 6 0.09 0.28 -0.01 -0.13 -0.22 -0.01 0.08 0.00 0.12 15 1 0.12 0.36 -0.01 -0.16 -0.30 -0.01 0.17 -0.05 0.11 16 1 0.13 0.41 0.00 -0.18 -0.38 -0.01 0.07 0.06 0.20 17 6 -0.09 -0.28 -0.01 -0.13 -0.22 0.01 -0.09 0.00 0.12 18 1 -0.13 -0.41 0.00 -0.18 -0.38 0.01 -0.07 -0.06 0.20 19 1 -0.12 -0.36 -0.01 -0.16 -0.30 0.01 -0.17 0.05 0.11 4 5 6 A A A Frequencies -- 237.6948 291.6149 345.3592 Red. masses -- 4.1453 2.7609 4.3329 Frc consts -- 0.1380 0.1383 0.3045 IR Inten -- 12.3558 2.8329 32.8877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.00 -0.04 -0.01 0.00 -0.04 -0.03 -0.16 2 6 -0.06 -0.02 -0.01 -0.02 0.01 0.01 -0.04 -0.10 -0.10 3 6 -0.06 -0.02 0.01 -0.02 0.01 -0.01 0.04 0.10 -0.10 4 6 -0.06 -0.10 0.00 -0.04 -0.01 0.00 0.04 0.03 -0.16 5 6 0.25 0.03 0.00 0.00 0.01 0.00 -0.07 -0.07 0.06 6 1 0.50 0.08 0.00 0.02 0.02 0.00 -0.17 -0.15 0.15 7 6 0.25 0.03 0.00 0.00 0.01 0.00 0.07 0.07 0.06 8 1 0.50 0.08 0.00 0.02 0.02 0.00 0.17 0.15 0.15 9 1 -0.09 0.00 0.01 -0.01 0.01 -0.01 0.01 0.24 -0.10 10 1 -0.09 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.24 -0.10 11 16 -0.07 0.01 0.00 -0.05 0.02 0.00 0.00 0.00 -0.07 12 8 -0.12 -0.18 0.00 -0.08 -0.07 0.00 0.00 0.00 0.19 13 8 0.09 0.04 0.00 0.01 0.04 0.00 0.00 0.00 0.21 14 6 -0.04 0.12 -0.05 0.13 -0.02 0.22 0.16 -0.05 0.00 15 1 -0.06 0.25 -0.05 0.39 -0.08 0.21 0.39 -0.05 -0.01 16 1 0.00 0.17 -0.10 0.04 0.00 0.47 0.06 -0.13 0.22 17 6 -0.04 0.12 0.05 0.13 -0.03 -0.22 -0.16 0.05 0.00 18 1 0.00 0.17 0.10 0.04 0.00 -0.47 -0.06 0.13 0.22 19 1 -0.06 0.25 0.05 0.39 -0.08 -0.21 -0.39 0.05 -0.01 7 8 9 A A A Frequencies -- 364.2888 392.9535 401.7534 Red. masses -- 9.4065 2.4941 6.1016 Frc consts -- 0.7355 0.2269 0.5802 IR Inten -- 33.1682 2.5206 17.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.24 0.01 0.04 -0.03 -0.06 -0.18 0.06 0.00 2 6 -0.06 -0.13 0.05 0.08 -0.02 -0.02 -0.14 0.02 0.03 3 6 -0.06 -0.13 -0.05 -0.08 0.02 -0.02 -0.14 0.02 -0.03 4 6 -0.11 -0.24 0.00 -0.04 0.03 -0.06 -0.18 0.06 0.00 5 6 -0.10 -0.15 0.00 0.21 0.02 0.02 0.11 0.07 0.00 6 1 -0.18 -0.15 -0.02 0.54 0.05 0.05 0.37 0.12 0.00 7 6 -0.10 -0.15 0.00 -0.21 -0.02 0.02 0.11 0.07 0.00 8 1 -0.18 -0.15 0.02 -0.54 -0.05 0.05 0.37 0.12 0.00 9 1 -0.06 -0.14 -0.05 -0.10 0.01 -0.02 -0.23 0.08 -0.01 10 1 -0.06 -0.14 0.05 0.10 -0.01 -0.02 -0.23 0.08 0.01 11 16 -0.03 0.07 0.00 0.00 0.00 0.00 0.11 -0.15 0.00 12 8 0.05 0.35 0.00 0.00 0.00 -0.04 0.23 0.18 0.00 13 8 0.44 0.19 0.00 0.00 0.00 -0.02 0.01 -0.20 0.00 14 6 -0.01 0.06 0.02 0.04 -0.02 0.07 -0.11 0.03 0.12 15 1 0.09 0.30 0.02 0.23 -0.06 0.06 0.02 -0.04 0.12 16 1 -0.01 0.07 0.04 -0.03 -0.04 0.25 -0.15 0.06 0.27 17 6 -0.01 0.06 -0.02 -0.04 0.02 0.07 -0.11 0.03 -0.12 18 1 -0.01 0.07 -0.04 0.03 0.04 0.25 -0.15 0.06 -0.27 19 1 0.09 0.30 -0.02 -0.23 0.06 0.06 0.02 -0.04 -0.12 10 11 12 A A A Frequencies -- 438.5966 463.3739 544.1599 Red. masses -- 5.3445 2.4118 2.0596 Frc consts -- 0.6057 0.3051 0.3593 IR Inten -- 107.6673 18.5490 40.0330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.19 0.05 0.17 0.00 0.03 0.11 -0.01 2 6 0.03 0.06 0.07 -0.03 -0.08 0.00 0.04 0.08 0.01 3 6 -0.03 -0.06 0.07 -0.03 -0.08 0.00 -0.04 -0.08 0.01 4 6 0.02 -0.06 -0.19 0.05 0.17 0.00 -0.03 -0.11 -0.01 5 6 -0.09 0.03 0.07 0.05 -0.07 0.00 0.00 0.05 0.09 6 1 -0.23 0.03 0.03 0.18 -0.05 0.00 -0.02 0.08 0.05 7 6 0.09 -0.03 0.07 0.05 -0.07 0.00 0.00 -0.05 0.09 8 1 0.23 -0.03 0.03 0.18 -0.05 0.00 0.02 -0.08 0.05 9 1 -0.29 -0.11 0.12 -0.02 -0.13 0.01 -0.03 0.04 -0.01 10 1 0.29 0.11 0.12 -0.02 -0.13 -0.01 0.03 -0.04 -0.01 11 16 0.00 0.00 0.23 -0.06 -0.01 0.00 0.00 0.00 -0.10 12 8 0.00 0.00 -0.15 -0.06 0.06 0.00 0.00 0.00 0.02 13 8 0.00 0.00 -0.17 0.08 0.03 0.00 0.00 0.00 0.02 14 6 0.16 -0.03 -0.05 -0.01 -0.03 0.00 0.01 0.01 0.00 15 1 0.33 -0.18 -0.06 -0.15 -0.53 0.00 -0.08 -0.38 0.00 16 1 0.13 0.12 0.15 0.08 0.28 0.00 0.15 0.52 0.03 17 6 -0.16 0.03 -0.05 -0.01 -0.03 0.00 -0.01 -0.01 0.00 18 1 -0.13 -0.12 0.15 0.08 0.28 0.00 -0.15 -0.52 0.03 19 1 -0.33 0.18 -0.06 -0.15 -0.53 0.00 0.08 0.38 0.00 13 14 15 A A A Frequencies -- 557.3323 574.2358 627.0290 Red. masses -- 3.3305 4.9966 1.6052 Frc consts -- 0.6095 0.9707 0.3718 IR Inten -- 2.2278 138.1122 3.6357 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 -0.01 -0.09 -0.04 0.01 -0.01 -0.11 0.00 2 6 0.15 -0.06 -0.06 -0.05 -0.07 0.10 0.01 0.05 -0.05 3 6 -0.15 0.06 -0.06 -0.05 -0.08 -0.10 0.01 0.05 0.05 4 6 -0.17 0.02 -0.01 -0.09 -0.04 -0.01 -0.01 -0.11 0.00 5 6 -0.09 -0.09 -0.07 -0.01 -0.11 0.01 -0.02 0.09 0.00 6 1 -0.34 -0.19 -0.01 0.03 -0.07 -0.03 -0.13 0.04 0.03 7 6 0.09 0.09 -0.07 -0.01 -0.11 -0.01 -0.02 0.09 0.00 8 1 0.34 0.19 -0.01 0.03 -0.07 0.03 -0.13 0.04 -0.03 9 1 -0.21 0.04 -0.04 -0.09 -0.11 -0.09 0.01 0.11 0.04 10 1 0.21 -0.04 -0.04 -0.09 -0.11 0.09 0.01 0.11 -0.04 11 16 0.00 0.00 0.02 0.18 0.17 0.00 -0.01 -0.03 0.00 12 8 0.00 0.00 -0.04 0.12 -0.16 0.00 0.00 0.02 0.00 13 8 0.00 0.00 0.00 -0.15 0.14 0.00 0.01 -0.03 0.00 14 6 -0.10 0.04 0.11 -0.06 0.02 0.03 0.02 0.00 -0.01 15 1 0.07 -0.12 0.10 -0.14 -0.36 0.03 -0.10 -0.39 -0.01 16 1 -0.13 0.19 0.33 0.06 0.45 0.07 0.18 0.50 -0.02 17 6 0.10 -0.04 0.11 -0.06 0.02 -0.03 0.02 0.00 0.01 18 1 0.13 -0.19 0.33 0.06 0.44 -0.07 0.18 0.50 0.02 19 1 -0.07 0.12 0.10 -0.14 -0.35 -0.02 -0.10 -0.39 0.01 16 17 18 A A A Frequencies -- 651.5831 742.8749 753.7444 Red. masses -- 1.6736 3.1257 4.3451 Frc consts -- 0.4186 1.0163 1.4544 IR Inten -- 16.9560 63.4756 10.0719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.02 -0.06 0.01 -0.01 0.07 0.33 0.03 2 6 -0.06 -0.09 -0.02 0.13 0.10 0.19 -0.07 -0.10 -0.07 3 6 0.06 0.09 -0.02 0.13 0.10 -0.19 0.07 0.10 -0.07 4 6 0.04 0.06 0.02 -0.06 0.01 0.01 -0.07 -0.33 0.03 5 6 0.03 -0.06 -0.05 0.09 -0.08 0.01 0.03 -0.08 -0.03 6 1 0.13 -0.10 0.02 -0.45 -0.04 -0.16 0.29 -0.13 0.10 7 6 -0.03 0.06 -0.05 0.09 -0.08 -0.01 -0.02 0.08 -0.03 8 1 -0.13 0.10 0.02 -0.44 -0.04 0.16 -0.30 0.13 0.10 9 1 0.09 0.05 -0.02 0.26 0.20 -0.22 0.14 0.20 -0.08 10 1 -0.09 -0.05 -0.02 0.26 0.20 0.22 -0.13 -0.20 -0.08 11 16 0.00 0.00 0.06 -0.04 -0.04 0.00 0.00 0.00 0.07 12 8 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 14 6 0.01 -0.01 -0.01 -0.06 0.02 0.03 0.02 0.02 0.00 15 1 -0.19 -0.46 -0.01 -0.12 -0.04 0.03 0.00 0.39 0.00 16 1 0.15 0.39 -0.08 -0.04 0.11 0.01 0.07 0.05 -0.12 17 6 -0.01 0.01 -0.01 -0.06 0.02 -0.03 -0.02 -0.02 0.00 18 1 -0.15 -0.39 -0.08 -0.04 0.11 -0.01 -0.07 -0.04 -0.12 19 1 0.20 0.46 -0.01 -0.12 -0.03 -0.03 0.00 -0.39 0.00 19 20 21 A A A Frequencies -- 840.7755 851.2815 864.2256 Red. masses -- 2.3376 4.8226 1.5269 Frc consts -- 0.9736 2.0591 0.6719 IR Inten -- 17.1695 63.8983 17.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.11 -0.07 0.06 0.00 0.00 -0.02 -0.08 2 6 -0.04 0.06 0.14 0.11 -0.02 0.26 0.05 0.02 0.01 3 6 -0.04 0.06 -0.14 -0.11 0.02 0.26 0.05 0.02 -0.01 4 6 0.01 -0.02 -0.11 0.07 -0.06 0.00 0.00 -0.02 0.08 5 6 -0.08 -0.03 0.00 0.05 -0.20 -0.12 -0.08 -0.02 0.00 6 1 0.47 0.18 -0.12 -0.03 -0.23 -0.08 0.51 0.10 0.00 7 6 -0.08 -0.02 0.00 -0.05 0.20 -0.12 -0.08 -0.02 0.00 8 1 0.47 0.18 0.12 0.04 0.23 -0.08 0.51 0.09 0.00 9 1 -0.10 0.18 -0.14 -0.31 -0.21 0.31 0.27 0.04 -0.05 10 1 -0.10 0.18 0.14 0.32 0.21 0.31 0.27 0.04 0.05 11 16 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.01 0.00 0.00 12 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 6 0.07 -0.02 -0.11 0.09 -0.03 -0.03 -0.02 0.01 0.08 15 1 0.29 -0.11 -0.11 0.05 0.03 -0.03 -0.30 0.07 0.08 16 1 0.03 0.03 0.06 0.12 -0.02 -0.12 0.06 0.02 -0.16 17 6 0.07 -0.02 0.11 -0.09 0.03 -0.04 -0.02 0.00 -0.08 18 1 0.03 0.03 -0.06 -0.12 0.02 -0.12 0.06 0.02 0.16 19 1 0.29 -0.11 0.11 -0.06 -0.03 -0.04 -0.30 0.07 -0.08 22 23 24 A A A Frequencies -- 924.9638 950.2523 956.4749 Red. masses -- 1.6529 1.5715 1.6205 Frc consts -- 0.8332 0.8361 0.8735 IR Inten -- 0.8871 1.8697 2.5737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 0.00 2 6 0.08 0.01 -0.08 0.09 -0.02 -0.07 -0.05 -0.01 0.03 3 6 -0.08 -0.01 -0.08 0.09 -0.02 0.07 0.05 0.01 0.03 4 6 0.03 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 0.00 5 6 0.07 0.01 0.02 -0.02 -0.01 0.00 0.14 0.02 -0.01 6 1 -0.37 -0.14 0.10 0.15 -0.06 0.09 -0.56 -0.09 -0.04 7 6 -0.07 -0.01 0.02 -0.02 -0.01 0.00 -0.14 -0.02 -0.01 8 1 0.37 0.14 0.10 0.15 -0.06 -0.09 0.56 0.09 -0.04 9 1 -0.16 0.00 -0.06 0.32 0.00 0.01 0.24 0.04 -0.01 10 1 0.16 0.00 -0.06 0.32 0.00 -0.01 -0.24 -0.04 -0.01 11 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 6 0.07 -0.02 0.06 -0.09 0.03 -0.06 -0.03 0.01 -0.04 15 1 -0.32 0.09 0.05 0.34 -0.10 -0.05 0.20 -0.04 -0.04 16 1 0.18 -0.07 -0.36 -0.21 0.08 0.40 -0.09 0.05 0.19 17 6 -0.07 0.02 0.06 -0.09 0.03 0.06 0.03 -0.01 -0.04 18 1 -0.18 0.07 -0.36 -0.21 0.08 -0.40 0.09 -0.05 0.19 19 1 0.32 -0.09 0.05 0.34 -0.10 0.05 -0.20 0.04 -0.04 25 26 27 A A A Frequencies -- 1031.0339 1032.6491 1037.1792 Red. masses -- 1.3637 5.8676 1.3644 Frc consts -- 0.8541 3.6865 0.8648 IR Inten -- 0.1537 327.2914 69.0716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 2 6 0.01 0.00 0.01 0.05 -0.03 0.07 0.01 0.01 0.01 3 6 -0.01 0.00 0.01 0.05 -0.03 -0.07 0.01 0.01 -0.01 4 6 -0.01 -0.04 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 5 6 0.00 0.00 -0.01 -0.02 0.07 0.02 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.03 0.05 0.06 0.01 0.02 -0.02 7 6 0.00 0.00 -0.01 -0.02 0.07 -0.02 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 0.03 0.05 -0.06 0.01 0.02 0.02 9 1 0.01 0.09 -0.01 -0.02 -0.57 0.01 -0.03 -0.11 0.02 10 1 -0.01 -0.09 -0.01 -0.02 -0.57 -0.01 -0.03 -0.11 -0.02 11 16 0.00 0.00 0.00 0.14 0.13 0.00 -0.01 -0.01 0.00 12 8 0.00 0.00 0.00 -0.33 0.08 0.00 0.02 0.00 0.00 13 8 0.00 0.00 0.00 0.07 -0.33 0.00 0.00 0.03 0.00 14 6 0.04 0.11 0.00 -0.04 -0.01 0.00 -0.03 -0.11 0.00 15 1 -0.14 -0.47 0.00 0.05 0.06 0.00 0.14 0.47 0.00 16 1 -0.14 -0.47 -0.01 -0.03 0.10 0.09 0.14 0.46 0.00 17 6 -0.04 -0.11 0.00 -0.04 -0.01 0.00 -0.03 -0.11 0.00 18 1 0.14 0.47 -0.01 -0.03 0.10 -0.09 0.14 0.46 0.00 19 1 0.14 0.47 0.00 0.05 0.06 0.00 0.14 0.47 0.00 28 29 30 A A A Frequencies -- 1057.6602 1073.6881 1106.3512 Red. masses -- 1.2853 1.4583 1.8261 Frc consts -- 0.8471 0.9905 1.3169 IR Inten -- 10.8934 266.2567 20.3159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 0.02 0.00 -0.01 0.01 0.02 2 6 -0.02 0.06 -0.06 -0.05 -0.01 -0.05 -0.06 -0.09 0.09 3 6 0.02 -0.06 -0.06 -0.05 -0.01 0.05 -0.06 -0.09 -0.09 4 6 0.01 -0.01 0.02 0.01 0.02 0.00 -0.01 0.01 -0.02 5 6 0.00 -0.05 0.03 0.01 -0.06 -0.02 0.00 0.12 0.01 6 1 0.05 -0.26 0.32 -0.02 -0.13 0.06 -0.05 -0.19 0.38 7 6 0.00 0.06 0.03 0.01 -0.06 0.02 0.00 0.12 -0.01 8 1 -0.05 0.26 0.32 -0.02 -0.13 -0.06 -0.05 -0.19 -0.38 9 1 0.03 -0.54 0.02 0.11 0.65 -0.08 0.48 0.01 -0.20 10 1 -0.03 0.54 0.02 0.11 0.66 0.08 0.48 0.01 0.20 11 16 0.00 0.00 0.00 0.05 0.03 0.00 -0.02 0.00 0.00 12 8 0.00 0.00 0.00 -0.08 0.02 0.00 0.04 -0.01 0.00 13 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.01 15 1 0.07 -0.08 -0.02 0.02 0.10 0.00 0.02 0.03 -0.01 16 1 -0.06 -0.05 0.09 0.03 0.07 -0.01 0.05 -0.02 -0.09 17 6 0.01 -0.02 -0.02 0.00 -0.02 0.00 0.02 -0.01 0.01 18 1 0.06 0.05 0.08 0.03 0.07 0.01 0.05 -0.02 0.09 19 1 -0.07 0.08 -0.02 0.02 0.10 0.00 0.02 0.03 0.01 31 32 33 A A A Frequencies -- 1113.3850 1121.8056 1168.3302 Red. masses -- 1.5628 1.3492 2.3326 Frc consts -- 1.1414 1.0004 1.8760 IR Inten -- 2.5392 60.0781 24.6653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.03 0.01 0.04 -0.13 0.03 0.15 2 6 0.11 0.08 0.00 0.09 0.01 0.02 0.07 -0.04 -0.07 3 6 -0.11 -0.08 0.00 0.09 0.01 -0.02 -0.07 0.04 -0.07 4 6 0.03 0.01 0.02 -0.03 0.01 -0.04 0.13 -0.03 0.15 5 6 -0.02 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.05 -0.02 6 1 0.08 -0.13 0.12 0.12 -0.33 0.45 0.01 -0.04 0.08 7 6 0.02 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.05 -0.02 8 1 -0.08 0.13 0.12 0.12 -0.33 -0.45 -0.01 0.04 0.08 9 1 0.57 0.27 -0.17 -0.37 0.08 0.06 -0.45 0.22 0.00 10 1 -0.57 -0.27 -0.17 -0.38 0.08 -0.06 0.45 -0.22 0.00 11 16 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 0.01 12 8 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.03 0.00 0.00 0.01 -0.02 0.00 -0.09 15 1 0.11 0.00 -0.03 -0.08 0.01 0.01 0.35 -0.10 -0.08 16 1 0.02 -0.01 -0.02 0.00 0.00 -0.02 -0.08 0.03 0.20 17 6 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.09 18 1 -0.02 0.01 -0.02 0.00 0.00 0.02 0.08 -0.03 0.20 19 1 -0.11 0.00 -0.03 -0.08 0.01 -0.01 -0.35 0.10 -0.08 34 35 36 A A A Frequencies -- 1169.0351 1210.0991 1227.0254 Red. masses -- 7.3024 1.8788 2.5667 Frc consts -- 5.8799 1.6210 2.2768 IR Inten -- 386.8634 4.9325 282.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.02 -0.02 0.03 -0.02 -0.05 2 6 0.02 0.10 -0.03 -0.10 0.15 0.01 -0.12 0.19 -0.02 3 6 0.01 0.10 0.03 0.10 -0.15 0.01 -0.12 0.19 0.02 4 6 0.01 0.01 0.00 -0.01 0.02 -0.02 0.03 -0.02 0.05 5 6 0.00 -0.09 0.00 0.02 -0.06 -0.03 0.03 -0.09 0.02 6 1 0.08 -0.37 0.37 0.04 -0.22 0.21 0.03 -0.32 0.32 7 6 0.00 -0.10 0.00 -0.02 0.06 -0.03 0.03 -0.09 -0.02 8 1 0.08 -0.37 -0.36 -0.04 0.22 0.21 0.03 -0.32 -0.32 9 1 -0.22 0.04 0.08 -0.33 0.48 0.00 0.27 -0.36 0.02 10 1 -0.19 0.02 -0.08 0.33 -0.48 0.00 0.28 -0.36 -0.01 11 16 -0.20 0.22 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 12 8 0.29 -0.09 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 13 8 0.07 -0.33 0.00 0.00 0.00 -0.01 -0.02 0.04 0.00 14 6 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 15 1 0.01 0.03 0.00 -0.11 0.05 0.02 0.11 -0.06 -0.01 16 1 0.03 0.04 -0.02 -0.05 0.00 0.09 0.04 0.00 -0.05 17 6 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.01 18 1 0.03 0.04 0.03 0.05 0.00 0.09 0.04 0.00 0.05 19 1 -0.01 0.04 0.00 0.11 -0.05 0.02 0.11 -0.06 0.01 37 38 39 A A A Frequencies -- 1271.3503 1277.5200 1321.9844 Red. masses -- 3.1966 2.0794 1.1154 Frc consts -- 3.0442 1.9995 1.1485 IR Inten -- 5.9628 1.7326 12.6754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.04 0.22 0.02 0.00 -0.03 0.04 -0.01 0.01 2 6 0.05 0.02 -0.11 0.01 -0.06 0.07 -0.02 0.01 0.00 3 6 0.05 0.02 0.11 -0.01 0.06 0.07 0.02 -0.01 0.00 4 6 -0.16 0.04 -0.22 -0.02 0.00 -0.03 -0.04 0.01 0.01 5 6 0.01 -0.04 -0.01 -0.03 0.17 -0.09 0.00 0.00 0.00 6 1 0.02 0.03 -0.10 0.05 -0.37 0.55 0.00 -0.02 0.03 7 6 0.01 -0.04 0.01 0.03 -0.17 -0.09 0.00 0.00 0.00 8 1 0.02 0.03 0.10 -0.05 0.37 0.55 0.00 0.02 0.03 9 1 0.37 -0.17 0.04 0.05 0.03 0.04 -0.05 0.03 0.01 10 1 0.37 -0.17 -0.04 -0.05 -0.03 0.04 0.05 -0.03 0.01 11 16 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.04 0.01 0.00 0.01 -0.04 0.01 0.03 15 1 -0.01 -0.01 0.00 -0.07 0.02 0.01 0.47 -0.14 0.00 16 1 0.17 -0.04 -0.44 0.01 0.01 -0.01 0.14 -0.04 -0.48 17 6 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.04 -0.01 0.03 18 1 0.17 -0.04 0.44 -0.01 -0.01 -0.01 -0.14 0.04 -0.48 19 1 -0.01 -0.01 0.00 0.07 -0.02 0.01 -0.47 0.14 0.00 40 41 42 A A A Frequencies -- 1339.2083 1687.9525 1814.3096 Red. masses -- 1.1730 8.1613 9.7928 Frc consts -- 1.2395 13.7002 18.9924 IR Inten -- 29.1585 0.0320 0.3564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.01 0.40 -0.12 0.26 2 6 -0.01 0.01 -0.01 0.01 -0.02 -0.04 -0.03 0.01 0.00 3 6 -0.01 0.01 0.01 0.01 -0.02 0.04 0.03 -0.01 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.39 0.12 0.26 5 6 0.00 -0.01 0.00 0.00 -0.03 0.57 0.00 0.01 0.00 6 1 0.00 -0.01 0.01 -0.04 0.32 0.15 0.00 0.00 0.01 7 6 0.00 -0.01 0.00 0.00 -0.03 -0.57 0.00 -0.01 0.00 8 1 0.00 -0.01 -0.01 -0.04 0.32 -0.15 0.00 0.00 0.01 9 1 0.09 -0.04 -0.01 -0.06 0.21 -0.03 -0.06 0.01 -0.01 10 1 0.09 -0.04 0.01 -0.06 0.21 0.03 0.06 -0.01 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.02 -0.03 0.00 0.00 0.00 0.31 -0.09 -0.24 15 1 -0.50 0.15 0.00 0.00 0.00 0.00 -0.03 0.01 -0.22 16 1 -0.12 0.04 0.45 0.00 0.00 -0.01 0.19 -0.06 0.07 17 6 0.05 -0.02 0.03 0.00 0.00 0.00 -0.31 0.09 -0.24 18 1 -0.12 0.04 -0.45 0.00 0.00 0.01 -0.19 0.06 0.08 19 1 -0.50 0.15 0.00 0.00 0.00 0.00 0.03 -0.01 -0.22 43 44 45 A A A Frequencies -- 1827.8758 2725.2729 2728.0012 Red. masses -- 10.0550 1.0940 1.0949 Frc consts -- 19.7937 4.7873 4.8010 IR Inten -- 4.6161 44.2192 44.0944 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.11 0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.05 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.37 -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.05 -0.03 -0.04 0.02 0.01 0.08 -0.02 -0.01 -0.08 10 1 0.05 -0.02 0.04 -0.02 -0.01 0.08 -0.02 -0.01 0.08 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.29 0.09 0.23 0.04 -0.01 0.05 -0.04 0.01 -0.05 15 1 -0.02 0.00 0.21 0.00 0.00 -0.47 0.00 0.00 0.49 16 1 -0.18 0.06 -0.06 -0.48 0.14 -0.14 0.46 -0.14 0.14 17 6 -0.29 0.09 -0.23 -0.04 0.01 0.05 -0.04 0.01 0.05 18 1 -0.18 0.06 0.06 0.47 -0.14 -0.14 0.46 -0.14 -0.14 19 1 -0.02 0.00 -0.20 0.00 0.00 -0.47 0.00 0.00 -0.49 46 47 48 A A A Frequencies -- 2743.6058 2746.6980 2767.8287 Red. masses -- 1.0697 1.0727 1.0734 Frc consts -- 4.7443 4.7681 4.8450 IR Inten -- 244.6784 26.8140 129.3731 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 0.00 0.00 0.00 2 6 0.01 0.01 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 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 0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 0.04 6 1 0.01 -0.05 -0.04 -0.02 0.10 0.08 0.10 -0.54 -0.44 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.04 8 1 -0.01 0.04 -0.03 -0.02 0.10 -0.08 -0.10 0.54 -0.44 9 1 0.13 0.09 0.66 0.13 0.10 0.69 -0.01 -0.01 -0.06 10 1 -0.14 -0.09 0.70 0.13 0.09 -0.65 0.01 0.01 -0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 16 1 0.08 -0.02 0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 19 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 2779.5118 2782.2298 2790.4921 Red. masses -- 1.0846 1.0554 1.0566 Frc consts -- 4.9371 4.8133 4.8475 IR Inten -- 166.3228 225.6508 99.1619 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 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.10 0.52 0.42 0.00 0.02 0.01 -0.02 0.12 0.09 7 6 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 -0.10 0.52 -0.42 0.00 -0.02 0.01 -0.02 0.12 -0.09 9 1 -0.02 -0.02 -0.11 0.01 0.01 0.04 -0.02 -0.01 -0.08 10 1 -0.02 -0.02 0.11 -0.01 -0.01 0.04 -0.02 -0.01 0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.03 -0.01 -0.03 -0.03 0.01 0.03 15 1 0.01 0.00 0.12 0.03 -0.01 0.52 -0.03 0.01 -0.49 16 1 -0.11 0.03 -0.04 -0.43 0.13 -0.16 0.43 -0.13 0.16 17 6 0.01 0.00 0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.03 18 1 -0.11 0.03 0.04 0.42 -0.13 -0.16 0.43 -0.13 -0.16 19 1 0.01 0.00 -0.12 -0.03 0.01 0.52 -0.03 0.01 0.49 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1130.834131783.338041853.08396 X 0.99903 -0.04404 0.00001 Y 0.04404 0.99903 0.00067 Z -0.00004 -0.00067 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07659 0.04857 0.04674 Rotational constants (GHZ): 1.59594 1.01200 0.97391 Zero-point vibrational energy 353655.3 (Joules/Mol) 84.52563 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.58 199.61 251.16 341.99 419.57 (Kelvin) 496.89 524.13 565.37 578.03 631.04 666.69 782.92 801.88 826.20 902.15 937.48 1068.83 1084.47 1209.69 1224.80 1243.43 1330.81 1367.20 1376.15 1483.43 1485.75 1492.27 1521.74 1544.80 1591.79 1601.91 1614.03 1680.96 1681.98 1741.06 1765.41 1829.19 1838.06 1902.04 1926.82 2428.58 2610.38 2629.90 3921.05 3924.98 3947.43 3951.88 3982.28 3999.09 4003.00 4014.89 Zero-point correction= 0.134700 (Hartree/Particle) Thermal correction to Energy= 0.144052 Thermal correction to Enthalpy= 0.144996 Thermal correction to Gibbs Free Energy= 0.100525 Sum of electronic and zero-point Energies= 0.111599 Sum of electronic and thermal Energies= 0.120951 Sum of electronic and thermal Enthalpies= 0.121896 Sum of electronic and thermal Free Energies= 0.077424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.394 37.728 93.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.703 Vibrational 88.617 31.767 22.630 Vibration 1 0.601 1.959 3.736 Vibration 2 0.614 1.915 2.821 Vibration 3 0.627 1.874 2.386 Vibration 4 0.656 1.783 1.820 Vibration 5 0.687 1.689 1.465 Vibration 6 0.724 1.585 1.187 Vibration 7 0.738 1.546 1.104 Vibration 8 0.760 1.485 0.989 Vibration 9 0.767 1.466 0.956 Vibration 10 0.799 1.386 0.831 Vibration 11 0.821 1.331 0.756 Vibration 12 0.899 1.152 0.556 Vibration 13 0.913 1.124 0.529 Vibration 14 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.577970D-46 -46.238094 -106.467147 Total V=0 0.524267D+16 15.719552 36.195606 Vib (Bot) 0.975621D-60 -60.010719 -138.179787 Vib (Bot) 1 0.237595D+01 0.375837 0.865397 Vib (Bot) 2 0.146610D+01 0.166165 0.382608 Vib (Bot) 3 0.115270D+01 0.061716 0.142107 Vib (Bot) 4 0.825790D+00 -0.083130 -0.191415 Vib (Bot) 5 0.655195D+00 -0.183630 -0.422823 Vib (Bot) 6 0.535827D+00 -0.270976 -0.623945 Vib (Bot) 7 0.501704D+00 -0.299552 -0.689745 Vib (Bot) 8 0.455908D+00 -0.341122 -0.785463 Vib (Bot) 9 0.443076D+00 -0.353522 -0.814014 Vib (Bot) 10 0.394586D+00 -0.403858 -0.929918 Vib (Bot) 11 0.366038D+00 -0.436473 -1.005017 Vib (Bot) 12 0.290008D+00 -0.537589 -1.237845 Vib (Bot) 13 0.279593D+00 -0.553474 -1.274422 Vib (Bot) 14 0.266895D+00 -0.573659 -1.320898 Vib (V=0) 0.884968D+02 1.946928 4.482967 Vib (V=0) 1 0.292799D+01 0.466570 1.074316 Vib (V=0) 2 0.204902D+01 0.311546 0.717361 Vib (V=0) 3 0.175647D+01 0.244641 0.563306 Vib (V=0) 4 0.146536D+01 0.165946 0.382104 Vib (V=0) 5 0.132418D+01 0.121949 0.280797 Vib (V=0) 6 0.123288D+01 0.090920 0.209351 Vib (V=0) 7 0.120831D+01 0.082179 0.189225 Vib (V=0) 8 0.117665D+01 0.070647 0.162670 Vib (V=0) 9 0.116807D+01 0.067469 0.155352 Vib (V=0) 10 0.113694D+01 0.055739 0.128344 Vib (V=0) 11 0.111966D+01 0.049088 0.113029 Vib (V=0) 12 0.107802D+01 0.032626 0.075124 Vib (V=0) 13 0.107286D+01 0.030544 0.070331 Vib (V=0) 14 0.106677D+01 0.028073 0.064639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.692007D+06 5.840110 13.447351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024512 -0.000042302 -0.000040666 2 6 0.000082805 -0.000021416 -0.000028518 3 6 0.000039377 -0.000063896 0.000042077 4 6 0.000011733 0.000047522 0.000030056 5 6 0.000009300 -0.000020064 -0.000061764 6 1 0.000002818 0.000003646 0.000012982 7 6 -0.000029344 -0.000014054 -0.000003055 8 1 0.000000409 -0.000007032 0.000002603 9 1 0.000001700 0.000007691 0.000007200 10 1 -0.000013894 -0.000018350 0.000031037 11 16 -0.000062707 0.000103869 0.000039069 12 8 -0.000011076 0.000018360 -0.000009243 13 8 -0.000020951 -0.000001342 -0.000024848 14 6 -0.000011495 0.000001894 0.000001126 15 1 0.000001601 -0.000000435 -0.000002389 16 1 0.000003898 -0.000003971 -0.000006237 17 6 0.000018589 -0.000014012 0.000004646 18 1 0.000002562 0.000012649 0.000003737 19 1 -0.000000811 0.000011245 0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103869 RMS 0.000029332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126437 RMS 0.000033591 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 --- 0.00463 0.01069 0.01194 0.01641 0.01842 Eigenvalues --- 0.02016 0.02120 0.02604 0.03075 0.03687 Eigenvalues --- 0.04321 0.04504 0.04572 0.05390 0.07554 Eigenvalues --- 0.08371 0.08408 0.08522 0.09247 0.09285 Eigenvalues --- 0.09521 0.10386 0.10586 0.11079 0.12596 Eigenvalues --- 0.13653 0.14892 0.16625 0.17014 0.24115 Eigenvalues --- 0.24768 0.24939 0.25740 0.26514 0.26849 Eigenvalues --- 0.26887 0.27597 0.28062 0.28144 0.28951 Eigenvalues --- 0.30924 0.32500 0.37711 0.39474 0.46854 Eigenvalues --- 0.51496 0.51872 0.65080 0.78289 0.78762 Eigenvalues --- 1.23622 Angle between quadratic step and forces= 68.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027239 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87391 0.00001 0.00000 0.00015 0.00015 2.87406 R2 2.83336 0.00000 0.00000 0.00004 0.00004 2.83339 R3 2.51396 -0.00002 0.00000 -0.00004 -0.00004 2.51392 R4 2.85530 -0.00002 0.00000 -0.00005 -0.00005 2.85525 R5 2.06933 -0.00004 0.00000 -0.00011 -0.00011 2.06921 R6 2.87403 -0.00001 0.00000 0.00003 0.00003 2.87406 R7 2.85523 -0.00005 0.00000 0.00002 0.00002 2.85525 R8 2.06926 0.00000 0.00000 -0.00004 -0.00004 2.06921 R9 3.47049 -0.00005 0.00000 0.00003 0.00003 3.47052 R10 2.51391 0.00000 0.00000 0.00001 0.00001 2.51392 R11 2.03423 0.00000 0.00000 0.00002 0.00002 2.03424 R12 2.55307 0.00001 0.00000 0.00005 0.00005 2.55311 R13 2.03424 0.00000 0.00000 0.00001 0.00001 2.03424 R14 2.72244 -0.00001 0.00000 0.00000 0.00000 2.72244 R15 2.71944 0.00002 0.00000 0.00006 0.00006 2.71950 R16 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R18 2.04381 -0.00001 0.00000 -0.00003 -0.00003 2.04378 R19 2.04262 0.00000 0.00000 0.00003 0.00003 2.04265 A1 1.88480 -0.00001 0.00000 -0.00001 -0.00001 1.88478 A2 2.18361 -0.00001 0.00000 -0.00013 -0.00013 2.18348 A3 2.21477 0.00002 0.00000 0.00015 0.00015 2.21492 A4 1.85852 0.00000 0.00000 -0.00011 -0.00011 1.85841 A5 2.01860 -0.00001 0.00000 -0.00014 -0.00014 2.01847 A6 2.02652 0.00000 0.00000 0.00007 0.00007 2.02659 A7 1.85868 0.00004 0.00000 -0.00027 -0.00027 1.85841 A8 2.01830 0.00000 0.00000 0.00017 0.00017 2.01847 A9 1.72319 -0.00007 0.00000 -0.00009 -0.00009 1.72310 A10 2.02657 0.00000 0.00000 0.00003 0.00003 2.02659 A11 1.71715 -0.00010 0.00000 -0.00013 -0.00013 1.71702 A12 2.07282 0.00011 0.00000 0.00022 0.00022 2.07303 A13 1.88470 -0.00002 0.00000 0.00009 0.00009 1.88478 A14 2.21507 0.00000 0.00000 -0.00015 -0.00015 2.21492 A15 2.18342 0.00002 0.00000 0.00006 0.00006 2.18348 A16 2.10862 0.00001 0.00000 0.00016 0.00016 2.10877 A17 1.93901 0.00000 0.00000 0.00002 0.00002 1.93903 A18 2.23550 -0.00001 0.00000 -0.00018 -0.00018 2.23532 A19 1.93895 -0.00003 0.00000 0.00008 0.00008 1.93903 A20 2.10887 0.00001 0.00000 -0.00010 -0.00010 2.10877 A21 2.23531 0.00002 0.00000 0.00002 0.00002 2.23532 A22 1.96286 0.00002 0.00000 0.00001 0.00001 1.96287 A23 1.96922 0.00001 0.00000 0.00000 0.00000 1.96923 A24 2.05964 0.00000 0.00000 0.00008 0.00008 2.05972 A25 2.15404 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15353 0.00000 0.00000 -0.00003 -0.00003 2.15349 A27 1.97561 0.00000 0.00000 0.00004 0.00004 1.97565 A28 2.15344 0.00000 0.00000 0.00005 0.00005 2.15349 A29 2.15407 0.00000 0.00000 -0.00004 -0.00004 2.15403 A30 1.97566 0.00000 0.00000 -0.00001 -0.00001 1.97565 D1 -1.05788 -0.00002 0.00000 0.00003 0.00003 -1.05785 D2 2.94515 -0.00001 0.00000 0.00014 0.00014 2.94529 D3 2.08319 -0.00001 0.00000 -0.00051 -0.00051 2.08267 D4 -0.19696 0.00000 0.00000 -0.00041 -0.00041 -0.19737 D5 0.00008 0.00002 0.00000 -0.00008 -0.00008 0.00000 D6 3.14031 0.00005 0.00000 0.00019 0.00019 3.14050 D7 -3.14097 0.00001 0.00000 0.00048 0.00048 -3.14050 D8 -0.00075 0.00004 0.00000 0.00075 0.00075 0.00000 D9 3.13720 0.00000 0.00000 0.00050 0.00050 3.13770 D10 0.00157 -0.00002 0.00000 0.00021 0.00021 0.00178 D11 -0.00502 0.00002 0.00000 -0.00015 -0.00015 -0.00516 D12 -3.14064 0.00000 0.00000 -0.00044 -0.00044 -3.14109 D13 -2.05854 0.00000 0.00000 0.00000 0.00000 -2.05854 D14 1.09362 0.00002 0.00000 -0.00010 -0.00010 1.09352 D15 0.21711 -0.00002 0.00000 -0.00022 -0.00022 0.21689 D16 -2.91391 0.00001 0.00000 -0.00033 -0.00033 -2.91424 D17 1.05777 0.00001 0.00000 0.00009 0.00009 1.05785 D18 -2.08249 -0.00002 0.00000 -0.00018 -0.00018 -2.08267 D19 -2.94531 0.00004 0.00000 0.00001 0.00001 -2.94529 D20 0.19762 0.00001 0.00000 -0.00025 -0.00025 0.19737 D21 -0.71373 0.00013 0.00000 0.00032 0.00032 -0.71342 D22 2.42920 0.00010 0.00000 0.00005 0.00005 2.42925 D23 -1.09333 -0.00001 0.00000 -0.00019 -0.00019 -1.09352 D24 2.05863 0.00002 0.00000 -0.00009 -0.00009 2.05854 D25 2.91443 -0.00004 0.00000 -0.00019 -0.00019 2.91424 D26 -0.21679 -0.00001 0.00000 -0.00009 -0.00009 -0.21689 D27 0.68258 -0.00011 0.00000 -0.00038 -0.00038 0.68220 D28 -2.44865 -0.00008 0.00000 -0.00028 -0.00028 -2.44893 D29 2.93034 -0.00002 0.00000 -0.00017 -0.00017 2.93017 D30 -0.97044 0.00002 0.00000 -0.00003 -0.00003 -0.97046 D31 1.04119 -0.00002 0.00000 0.00016 0.00016 1.04135 D32 -2.85959 0.00001 0.00000 0.00030 0.00030 -2.85929 D33 -1.15875 -0.00001 0.00000 0.00011 0.00011 -1.15864 D34 1.22366 0.00003 0.00000 0.00025 0.00025 1.22390 D35 3.14119 -0.00002 0.00000 -0.00010 -0.00010 3.14109 D36 0.00513 -0.00001 0.00000 0.00004 0.00004 0.00516 D37 -0.00200 0.00001 0.00000 0.00022 0.00022 -0.00178 D38 -3.13806 0.00002 0.00000 0.00035 0.00035 -3.13770 D39 -0.00019 -0.00002 0.00000 0.00019 0.00019 0.00000 D40 3.13009 -0.00005 0.00000 0.00008 0.00008 3.13018 D41 -3.13025 0.00001 0.00000 0.00007 0.00007 -3.13018 D42 0.00004 -0.00002 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.083621D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4993 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3303 -DE/DX = 0.0 ! ! R4 R(2,5) 1.511 -DE/DX = 0.0 ! ! R5 R(2,10) 1.095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5209 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,9) 1.095 -DE/DX = 0.0 ! ! R9 R(3,11) 1.8365 -DE/DX = -0.0001 ! ! R10 R(4,14) 1.3303 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0765 -DE/DX = 0.0 ! ! R12 R(5,7) 1.351 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0765 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4407 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4391 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0815 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0815 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9909 -DE/DX = 0.0 ! ! A2 A(2,1,17) 125.1119 -DE/DX = 0.0 ! ! A3 A(4,1,17) 126.8972 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.4853 -DE/DX = 0.0 ! ! A5 A(1,2,10) 115.6575 -DE/DX = 0.0 ! ! A6 A(5,2,10) 116.1112 -DE/DX = 0.0 ! ! A7 A(4,3,7) 106.4947 -DE/DX = 0.0 ! ! A8 A(4,3,9) 115.6401 -DE/DX = 0.0 ! ! A9 A(4,3,11) 98.7314 -DE/DX = -0.0001 ! ! A10 A(7,3,9) 116.1138 -DE/DX = 0.0 ! ! A11 A(7,3,11) 98.3857 -DE/DX = -0.0001 ! ! A12 A(9,3,11) 118.7636 -DE/DX = 0.0001 ! ! A13 A(1,4,3) 107.9851 -DE/DX = 0.0 ! ! A14 A(1,4,14) 126.9141 -DE/DX = 0.0 ! ! A15 A(3,4,14) 125.1007 -DE/DX = 0.0 ! ! A16 A(2,5,6) 120.8148 -DE/DX = 0.0 ! ! A17 A(2,5,7) 111.0972 -DE/DX = 0.0 ! ! A18 A(6,5,7) 128.0847 -DE/DX = 0.0 ! ! A19 A(3,7,5) 111.0938 -DE/DX = 0.0 ! ! A20 A(3,7,8) 120.8293 -DE/DX = 0.0 ! ! A21 A(5,7,8) 128.0737 -DE/DX = 0.0 ! ! A22 A(3,11,12) 112.4636 -DE/DX = 0.0 ! ! A23 A(3,11,13) 112.8283 -DE/DX = 0.0 ! ! A24 A(12,11,13) 118.0087 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.4173 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.388 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.1941 -DE/DX = 0.0 ! ! A28 A(1,17,18) 123.3831 -DE/DX = 0.0 ! ! A29 A(1,17,19) 123.4194 -DE/DX = 0.0 ! ! A30 A(18,17,19) 113.1967 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -60.6123 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 168.7449 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 119.3578 -DE/DX = 0.0 ! ! D4 D(17,1,2,10) -11.285 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 179.9265 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) -179.9646 -DE/DX = 0.0 ! ! D8 D(17,1,4,14) -0.0429 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 179.7481 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 0.0899 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -0.2875 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -179.9457 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -117.9459 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) 62.66 -DE/DX = 0.0 ! ! D15 D(10,2,5,6) 12.4393 -DE/DX = 0.0 ! ! D16 D(10,2,5,7) -166.9548 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) 60.6055 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) -119.3179 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -168.7536 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 11.3229 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) -40.8938 -DE/DX = 0.0001 ! ! D22 D(11,3,4,14) 139.1828 -DE/DX = 0.0001 ! ! D23 D(4,3,7,5) -62.6434 -DE/DX = 0.0 ! ! D24 D(4,3,7,8) 117.9506 -DE/DX = 0.0 ! ! D25 D(9,3,7,5) 166.9847 -DE/DX = 0.0 ! ! D26 D(9,3,7,8) -12.4214 -DE/DX = 0.0 ! ! D27 D(11,3,7,5) 39.1089 -DE/DX = -0.0001 ! ! D28 D(11,3,7,8) -140.2972 -DE/DX = -0.0001 ! ! D29 D(4,3,11,12) 167.8961 -DE/DX = 0.0 ! ! D30 D(4,3,11,13) -55.6021 -DE/DX = 0.0 ! ! D31 D(7,3,11,12) 59.656 -DE/DX = 0.0 ! ! D32 D(7,3,11,13) -163.8422 -DE/DX = 0.0 ! ! D33 D(9,3,11,12) -66.3914 -DE/DX = 0.0 ! ! D34 D(9,3,11,13) 70.1104 -DE/DX = 0.0 ! ! D35 D(1,4,14,15) 179.9767 -DE/DX = 0.0 ! ! D36 D(1,4,14,16) 0.2938 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) -0.1144 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -179.7973 -DE/DX = 0.0 ! ! D39 D(2,5,7,3) -0.0111 -DE/DX = 0.0 ! ! D40 D(2,5,7,8) 179.3411 -DE/DX = 0.0 ! ! D41 D(6,5,7,3) -179.35 -DE/DX = 0.0 ! ! D42 D(6,5,7,8) 0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|FD915|13-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.2961424503,0.4006037556,-0.5554470457|C,0. 0601513536,1.0476048636,-0.7893421165|C,0.2305803444,-0.3635381515,1.1 922614617|C,-1.1914037165,-0.4670730931,0.6628355849|C,0.3599689539,1. 8717331038,0.4410701242|H,0.480387835,2.9393271577,0.3738218893|C,0.45 45346317,1.0899427911,1.5388546374|H,0.667889452,1.3892817556,2.550618 8428|H,0.5028051472,-1.0906341824,1.9644392498|H,0.1835200704,1.555647 4447,-1.7515196308|S,1.1277502402,-0.3981619757,-0.4098092604|O,2.5154 518185,-0.036721375,-0.2715166646|O,0.8064093556,-1.5538592041,-1.2047 980542|C,-2.1574187581,-1.2042798597,1.2041769081|H,-2.0186123761,-1.8 119007456,2.0873182707|H,-3.1598556053,-1.2599985541,0.8020467693|C,-2 .3737993491,0.5873124462,-1.3127933637|H,-3.324976888,0.1089784318,-1. 122581667|H,-2.3859583992,1.228003941,-2.1832716255||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0231009|RMSD=1.007e-009|RMSF=2.933e-005|ZeroPo int=0.1347002|Thermal=0.1440523|Dipole=-1.2455532,0.6985038,0.6043037| DipoleDeriv=0.2421052,0.0732956,-0.076155,0.2954148,0.1247092,0.009446 7,-0.1878206,-0.0703944,0.0805047,-0.7945894,0.0791065,-0.0208989,-0.0 692129,-0.6965858,-0.0280208,0.091209,0.0642634,-0.7547261,-0.801005,- 0.0010804,0.0847802,0.0672768,-0.7321992,0.0776039,-0.0843075,-0.02149 99,-0.7132605,0.2989451,-0.0257967,0.0799715,-0.0685224,0.0573707,-0.0 345904,0.3190758,0.0608007,0.0911061,-0.1594776,-0.0018457,0.0780474,- 0.0462978,-0.2310847,0.0135111,0.0474602,0.1518497,0.0659281,0.1569122 ,0.0206059,-0.0246138,0.0289842,0.3370922,-0.0443595,-0.0233457,-0.014 1149,0.0768928,-0.1765299,0.040746,-0.0392827,0.0134302,0.091614,0.037 053,-0.05976,-0.1074027,-0.2397493,0.166979,-0.0052596,0.0399415,0.002 065,0.0853542,0.0759736,0.049816,0.0470504,0.3185894,0.1662957,-0.0426 795,0.043285,-0.0435406,0.226375,-0.1271962,0.0243387,-0.0392819,0.252 648,0.1547477,0.0100943,-0.0375745,0.0019363,0.2003143,-0.0340114,-0.0 249708,-0.1226844,0.2900957,3.7185766,0.0643802,-0.0715569,-0.2681065, 2.9051686,0.4137524,-0.3075709,0.3854452,2.6566563,-1.7606575,-0.06823 58,0.0286321,-0.1159174,-0.9276816,-0.036105,-0.0056106,-0.0402635,-0. 8910619,-1.0036384,-0.1232308,-0.0775656,0.2269301,-1.3455932,-0.34569 53,0.1715066,-0.3158763,-1.1267978,-0.5087291,-0.0511261,0.0417852,-0. 0235553,-0.4380501,0.0424671,-0.0011002,0.033957,-0.4469092,0.1281231, -0.0297253,0.0144887,0.0265276,0.2386558,-0.0737218,-0.0633475,-0.0932 921,0.2799593,0.2735182,0.0795178,-0.0726635,-0.0018586,0.1604046,0.03 58309,0.0393805,0.069278,0.1078678,-0.5187435,0.0192994,-0.0578032,-0. 0131726,-0.4215338,0.0249894,-0.0182791,0.032913,-0.4533856,0.2796006, -0.0271547,0.0747061,0.0558929,0.1469457,0.0761189,-0.0361824,0.042728 2,0.1152139,0.1376098,-0.0109095,-0.0075266,-0.0682669,0.2187149,-0.08 30484,0.0695101,-0.0634722,0.2904231|Polar=91.0074221,10.8092649,75.41 89357,8.2519554,-16.5523543,84.8655486|HyperPolar=-73.3432566,-85.7849 558,21.1136045,22.9021397,-50.8573321,7.4077724,-7.3169704,33.3033856, 3.1106072,17.2513885|PG=C01 [X(C8H8O2S1)]|NImag=0||0.77636433,0.002466 45,0.29029173,0.28705506,-0.17382382,0.53155114,-0.16258789,-0.0475678 1,0.01792820,0.36800218,-0.06265352,-0.07702574,0.00614711,0.08030676, 0.37020698,0.03363438,0.01476837,-0.06092608,0.00685732,-0.05435505,0. 53958528,-0.01729647,0.00677486,-0.02277589,0.00041161,0.00748566,-0.0 0223863,0.38252561,0.01090308,0.00305719,0.01269059,0.00405303,-0.0157 7274,0.02057671,0.01276898,0.49160837,-0.02571579,0.01434212,-0.023270 40,0.00311281,0.01617613,-0.02922469,0.08540796,-0.09115219,0.40385891 ,-0.04953476,0.01221665,-0.01063632,-0.01061599,-0.01833030,0.01756388 ,-0.17544632,0.00266663,-0.05915784,0.70904095,0.00685262,-0.11488447, 0.06579886,-0.01707641,-0.01517834,0.02150431,-0.00822795,-0.05588574, -0.00596390,0.27183188,0.44243281,-0.00361117,0.07002149,-0.16239514,0 .01258044,0.02289979,-0.01171220,-0.04048021,0.00301502,-0.06911392,-0 .10821736,-0.25061653,0.44674581,-0.01726585,-0.02316668,-0.01791242,- 0.05969889,-0.01230375,-0.02344374,0.00813019,-0.00248198,0.00273095,- 0.00187768,-0.00461477,0.00047084,0.16737046,-0.02006134,-0.01455898,- 0.01156788,-0.02207788,-0.10377570,-0.08703168,-0.00392528,-0.05855964 ,0.02099656,-0.00314978,-0.00659657,0.00199261,0.03311022,0.66385742,- 0.01996373,-0.01653184,0.00027544,-0.02210663,-0.04928318,-0.15663366, 0.00199786,0.02892492,0.00704561,0.00021425,0.00130050,-0.00184219,0.0 6149401,-0.16785771,0.63720921,-0.00002918,0.00001777,0.00036686,0.004 87789,-0.00933952,-0.00397814,0.00715371,-0.00089588,-0.00172097,0.000 00135,0.00080341,0.00040569,-0.04197320,-0.02065529,0.00395936,0.02610 068,-0.00007717,-0.00043929,-0.00052610,-0.00503429,-0.02051454,-0.008 79666,-0.00060687,0.00063829,0.00163536,-0.00020300,0.00013596,-0.0002 8548,-0.02049887,-0.22294571,0.01159855,0.02747526,0.27081550,0.000569 59,-0.00042256,-0.00114128,-0.00479848,-0.02409513,-0.00497628,-0.0014 4827,0.00218021,-0.00110156,-0.00010681,-0.00016164,-0.00011728,0.0025 7447,0.01208161,-0.03421550,0.00209184,-0.01628344,0.04821037,-0.00263 696,-0.00112064,-0.00496271,0.00617360,0.00053458,-0.01186519,-0.05762 103,-0.02141189,-0.00346240,-0.01596420,-0.02626462,-0.01304896,-0.061 67264,0.02093277,-0.03151736,0.00490711,-0.00175625,0.00175112,0.17125 925,-0.00096836,-0.00149374,-0.00080375,0.00028274,0.01558975,0.002639 77,-0.01900910,-0.19699882,-0.01599059,-0.02775930,-0.01421585,-0.0162 4831,0.01475022,-0.22444546,0.21228406,0.00155628,-0.02641789,0.027444 54,0.02432088,0.54396297,-0.00355788,0.00002522,-0.00618626,-0.0123406 9,-0.00543021,-0.06513984,-0.01004630,-0.05437987,-0.06553918,-0.00985 186,-0.01115023,-0.00136326,-0.02661561,0.24353273,-0.38182022,-0.0004 5063,0.01379083,-0.00517924,0.08905402,-0.12490781,0.75326652,0.000019 48,0.00064108,0.00065054,0.00720472,-0.00113354,-0.00137299,0.00471897 ,-0.00613809,-0.00693785,-0.00014811,0.00042460,-0.00010508,0.00402992 ,0.00032040,-0.00441868,-0.00117427,0.00034506,0.00023013,-0.04731274, -0.00847544,-0.03535814,0.03222886,-0.00014967,-0.00018885,0.00003470, -0.00072453,0.00004606,0.00237346,-0.00726973,-0.01787143,-0.02519764, 0.00059707,-0.00128266,-0.00017622,0.00288237,0.00547375,0.01612685,0. 00024991,0.00034893,0.00035472,-0.00967062,-0.04812561,-0.05029845,0.0 1465665,0.06403792,-0.00011651,-0.00024396,0.00018971,-0.00114858,0.00 188854,-0.00056147,-0.00385627,-0.00962064,-0.00745318,-0.00025247,-0. 00027290,-0.00017952,-0.00715324,0.00241103,-0.03620028,0.00030041,0.0 0087796,-0.00013655,-0.03471740,-0.05087774,-0.20369511,0.04630199,0.0 5747604,0.24885847,-0.00262142,-0.00022562,-0.00118908,0.00029915,-0.0 0179223,0.00183967,-0.04705520,0.02988634,-0.03009069,-0.01561851,0.01 452575,-0.02187225,0.00057931,-0.00041968,0.00004676,-0.00003457,-0.00 000014,0.00005452,0.00339600,-0.00089652,0.00108030,0.00029836,-0.0000 9584,0.00013644,0.05801441,-0.00036529,0.00034245,-0.00032597,-0.00041 361,0.00084957,-0.00126710,0.03083619,-0.11577577,0.08426167,0.0058938 8,0.00238123,0.00364251,-0.00030710,-0.00261775,-0.00051685,-0.0001849 1,-0.00034070,0.00032763,0.00344381,-0.03174810,0.01469808,0.00004265, -0.00036893,-0.00024426,-0.03658775,0.14474615,-0.00027110,0.00059304, -0.00033490,-0.00014519,0.00071169,-0.00118487,-0.03242860,0.08683789, -0.12771599,-0.01408039,0.00675645,-0.00875434,-0.00058388,-0.00156990 ,-0.00030718,-0.00007734,0.00002925,0.00024396,0.00108915,0.00283743,0 .00532798,0.00012572,-0.00052213,0.00072583,0.04299991,-0.10662684,0.1 5338213,-0.00982895,-0.01567352,0.02103527,-0.03824622,-0.00783571,0.0 1709427,-0.00007810,0.00117621,-0.00230706,-0.00245835,-0.00139333,0.0 0041995,0.00299103,0.00059217,-0.00447766,0.00027301,0.00003250,-0.000 10419,0.00056818,-0.00006211,-0.00050441,-0.00004863,0.00003613,-0.000 04145,0.00012613,-0.00007511,-0.00005974,0.04625338,-0.01075803,-0.006 53983,0.01206154,-0.00944037,-0.07587538,0.07618662,-0.00002426,-0.001 05583,0.00122911,-0.00047030,-0.00031974,0.00084679,0.00064609,0.00694 935,-0.01088547,0.00003519,0.00038402,-0.00079846,-0.00073841,-0.00126 181,-0.00201842,-0.00018137,0.00028262,-0.00017394,-0.00006706,0.00003 012,0.00006013,0.01548777,0.09015147,0.01059070,0.00862460,-0.00561378 ,0.01897171,0.07355979,-0.17642743,-0.00019436,-0.00073417,0.00109846, 0.00006030,-0.00000532,0.00016433,-0.00135533,0.00135126,-0.03296375,0 .00000706,-0.00050805,-0.00000220,-0.00027568,-0.00101456,-0.00165177, -0.00019625,0.00008974,-0.00036515,-0.00007885,0.00012494,-0.00001936, -0.02265561,-0.09190287,0.21971124,-0.04890273,0.01557497,-0.00192126, -0.05900767,0.01816402,-0.01533748,-0.05457999,-0.00780418,0.01921054, -0.04341989,-0.00068287,0.02180389,0.00319741,0.01224170,0.01249423,0. 00057253,0.00112123,-0.00100827,0.00221629,0.01314624,0.00599324,0.001 03255,-0.00027928,0.00136257,0.00617596,-0.00335589,0.00431967,0.00349 984,0.00658790,-0.00655298,0.68022499,0.02389320,0.00972059,-0.0004142 2,0.01321558,-0.07272275,0.02190367,-0.00101807,-0.04694776,0.00252542 ,-0.00488079,0.00532420,-0.00163709,0.00790479,-0.04265945,-0.02717176 ,0.00187202,-0.00216391,-0.00056824,0.01180934,-0.01489408,-0.02276683 ,-0.00039996,-0.00319367,-0.00247600,-0.00550069,0.00503236,0.01181580 ,0.00898624,-0.01371640,0.01248155,0.11415829,0.56662248,-0.00868064,- 0.00494345,0.00678008,-0.00499617,0.00994670,-0.05407126,0.01016379,0. 01465106,-0.08447256,0.03149918,0.00324662,0.00568006,0.01084797,-0.01 303069,-0.00007753,-0.00110339,-0.00296800,-0.00201458,0.00359732,-0.0 3739640,-0.02688121,0.00190650,-0.00002101,-0.00144366,0.00818977,0.00 696252,-0.02359545,-0.01023794,0.01735396,-0.00215710,0.04721135,0.190 93333,0.41666231,0.00180583,0.00274478,-0.00102332,-0.01610983,0.00622 736,-0.00332122,-0.01285624,-0.00279911,0.00893150,0.00207042,0.000025 81,0.00234523,-0.00198358,0.00204880,-0.00092543,-0.00059711,-0.001018 02,0.00014097,-0.00144715,-0.00021905,0.00250960,-0.00076915,-0.000268 75,-0.00097514,-0.00158241,0.00172383,-0.00113314,-0.00112559,-0.00072 891,0.00217664,-0.41421209,-0.09841429,-0.03893182,0.45952787,0.001060 81,-0.00197801,0.00010149,0.01424733,0.00512003,0.00192628,-0.00423739 ,0.00824096,0.00113541,0.00133283,0.00006947,0.00095520,0.00228888,0.0 0015363,-0.00051446,-0.00080980,0.00004605,0.00022003,0.00028938,-0.00 135462,-0.00045011,-0.00016848,0.00029408,0.00039911,0.00034749,-0.000 34825,-0.00088030,-0.00103680,-0.00003234,-0.00019075,-0.09166267,-0.0 7922414,-0.01192214,0.10764947,0.07393994,0.00076644,0.00155510,-0.000 36553,-0.00750986,0.00132762,0.00796633,0.01781683,0.00229680,0.001576 30,0.00028826,-0.00052953,-0.00267834,-0.00039235,-0.00113099,-0.00097 539,0.00013579,0.00055930,0.00008894,0.00251030,0.00023060,-0.00000466 ,-0.00075098,0.00008640,0.00001217,-0.00105829,-0.00031684,0.00056426, 0.00090151,-0.00089778,-0.00020906,-0.03414042,-0.01134637,-0.05657475 ,0.03986338,0.02127639,0.04280891,-0.00121978,-0.00017611,0.00017537,0 .00738544,0.00864933,0.00250311,0.00801333,0.00367722,0.00569252,-0.00 146319,0.00000351,-0.00029129,-0.00050747,0.00143811,0.00083818,-0.000 20273,0.00003831,0.00027425,-0.00023928,0.00130917,0.00099221,-0.00025 366,0.00018525,-0.00005008,-0.00064276,-0.00018872,0.00005321,-0.00060 548,-0.00026631,-0.00016530,-0.07457971,-0.06774756,-0.04632987,-0.011 11069,-0.02952929,-0.01884194,0.07443059,-0.00143409,-0.00436573,0.001 05690,0.00568047,-0.01771449,-0.00873636,0.00287597,0.00408872,-0.0078 3919,-0.00007172,-0.00052276,-0.00254464,0.00168001,-0.00072687,0.0018 7009,-0.00016623,0.00050093,-0.00029277,-0.00061871,0.00093370,-0.0002 2948,0.00011420,0.00044962,0.00075961,0.00093900,-0.00215933,-0.000049 77,0.00033751,0.00099005,-0.00175964,-0.07626538,-0.30702148,-0.174605 91,-0.01632304,-0.00553678,-0.01269063,0.08186974,0.32991254,0.0007943 6,-0.00118399,-0.00003172,0.00169158,-0.00065964,0.00927207,0.00382500 ,-0.01624989,-0.01317784,-0.00186102,-0.00041832,-0.00363315,-0.001090 03,0.00017727,0.00035802,0.00014262,0.00074792,0.00025619,0.00171974,0 .00131835,-0.00157250,-0.00011509,-0.00030512,0.00035811,0.00037545,-0 .00060668,0.00156449,0.00074349,-0.00105294,-0.00162175,-0.05239075,-0 .17532410,-0.17282142,-0.00944495,-0.01156119,0.00684689,0.05458111,0. 20542282,0.17299825,0.00310921,-0.01241562,0.01621056,0.00120845,-0.00 043806,0.00026821,-0.04663132,-0.02244933,0.00486880,-0.35214304,-0.21 953748,0.15740693,0.00020319,-0.00045561,0.00044861,0.00011274,0.00028 226,0.00004648,-0.00149946,0.00189949,-0.00047334,0.00004178,-0.000196 09,0.00016369,-0.00051999,-0.00002889,0.00019099,0.00011287,-0.0000005 1,-0.00015437,-0.00019317,0.00074159,-0.00576992,-0.00138987,-0.000492 00,0.00099219,0.00023002,0.00046090,0.00169576,0.63466707,-0.01126878, -0.01845388,0.02560150,-0.00118056,-0.00040969,0.00190713,-0.01630294, 0.00066794,0.00015118,-0.22217628,-0.22639240,0.12623929,0.00006226,0. 00011391,0.00022437,0.00006935,0.00006603,-0.00002365,-0.00026271,0.00 025527,-0.00019801,0.00011253,0.00001498,0.00007047,-0.00003001,-0.000 37775,0.00013096,-0.00023762,-0.00003629,-0.00011966,0.00168660,-0.003 06335,-0.00083223,-0.00072418,0.00033111,-0.00004596,0.00033566,0.0014 4621,0.00007044,0.24155436,0.38354641,0.01466860,0.02462392,-0.0221188 8,0.00179094,0.00167772,-0.00163672,-0.00458420,-0.00316046,0.00868735 ,0.16165407,0.12791484,-0.15243550,-0.00020329,-0.00044078,-0.00000334 ,-0.00000751,0.00004985,0.00003547,-0.00047776,0.00010738,0.00024618,0 .00012365,0.00000338,-0.00026341,0.00003842,0.00008242,-0.00034534,0.0 0037556,-0.00007243,0.00005688,-0.00283853,0.00100626,-0.00353541,0.00 028559,-0.00016647,0.00076580,0.00114996,0.00005132,0.00068577,-0.0870 3418,-0.23128472,0.39959002,-0.00055335,-0.00252822,-0.00106964,-0.000 49206,-0.00008311,0.00030335,-0.00029967,0.00099961,0.00028092,0.00030 029,-0.01705926,0.02029265,0.00002265,0.00011320,0.00003069,0.00001203 ,-0.00003023,-0.00000573,0.00006140,-0.00007201,-0.00005011,0.00000839 ,-0.00001030,0.00003813,-0.00084222,-0.00040508,0.00011935,-0.00005383 ,-0.00002435,0.00001158,0.00033921,-0.00087067,0.00076175,0.00000646,0 .00014690,-0.00014539,-0.00004605,0.00026945,-0.00026054,-0.03796014,0 .01760045,-0.02201765,0.04531957,-0.00308545,0.00432354,0.00465095,0.0 0028651,-0.00020963,-0.00023557,0.00146388,-0.00243315,-0.00154085,-0. 00821200,-0.01365699,0.02369196,-0.00002726,0.00002649,-0.00011057,-0. 00001680,-0.00006835,-0.00001286,-0.00027441,-0.00028627,0.00004113,-0 .00007719,-0.00001935,-0.00004465,-0.00032066,0.00028432,-0.00008939,- 0.00005447,0.00001558,0.00004536,-0.00061248,0.00095526,0.00097009,0.0 0051891,-0.00006330,-0.00015847,-0.00003373,-0.00071097,-0.00032204,0. 01569690,-0.09825630,0.08381449,-0.00728169,0.10553419,-0.00032650,0.0 0461591,0.00226643,-0.00018043,-0.00027904,-0.00005682,0.00025147,-0.0 0167430,-0.00187354,0.00777097,0.01993254,-0.01571109,-0.00006606,-0.0 0009597,-0.00005636,0.00004839,0.00007373,0.00001025,-0.00051511,-0.00 006857,-0.00020238,0.00000782,-0.00008330,0.00019653,0.00011511,-0.000 17468,0.00056839,0.00005435,0.00004612,-0.00005162,0.00200213,0.000201 19,-0.00048069,-0.00060201,-0.00006891,-0.00003376,-0.00052972,0.00019 852,0.00034589,-0.01945614,0.08466331,-0.16454710,0.02067032,-0.116191 92,0.18814852,-0.00080246,0.00007063,0.00146429,0.00026620,0.00030916, -0.00048751,0.00023462,-0.00248048,-0.00021593,-0.03760828,-0.01302998 ,-0.00335964,-0.00005022,0.00001167,-0.00003212,0.00000422,-0.00009593 ,-0.00002489,-0.00032104,-0.00016216,0.00004019,-0.00001481,-0.0000113 6,-0.00011128,0.00002077,0.00005070,-0.00009703,0.00001613,-0.00001802 ,0.00008200,-0.00156264,-0.00002553,0.00094612,0.00061754,0.00010052,- 0.00012326,0.00036242,-0.00031535,-0.00051304,-0.19740071,-0.00700978, -0.06476830,-0.00576532,0.00184251,-0.00924754,0.24180202,0.00020359,- 0.00240157,-0.00150058,0.00032071,-0.00012433,-0.00008411,-0.00301253, 0.00378937,0.00398605,-0.02179668,-0.00048416,-0.00182530,0.00016207,0 .00003755,0.00013416,-0.00008006,-0.00001058,0.00002313,0.00091001,0.0 0047329,0.00011872,-0.00006075,0.00005551,0.00001235,-0.00006208,0.000 03122,0.00000524,0.00000107,-0.00000316,0.00002918,-0.00089842,0.00078 761,-0.00042570,-0.00004567,-0.00018298,0.00019612,-0.00004431,-0.0002 6046,0.00008995,-0.00570825,-0.03862776,-0.00639594,0.00911400,0.00477 862,0.00931671,0.02087485,0.03224133,0.00115973,-0.00137396,-0.0009530 8,-0.00020984,-0.00002714,-0.00025839,0.00001086,0.00427087,0.00227601 ,0.00887281,0.00176585,0.00690451,0.00010342,0.00012474,0.00010421,-0. 00006900,-0.00005887,-0.00001289,0.00089609,0.00015809,0.00015618,-0.0 0005876,0.00010137,-0.00000631,-0.00017826,0.00006506,-0.00016196,-0.0 0001000,0.00003807,0.00003220,-0.00077535,0.00025835,0.00105876,0.0001 4632,-0.00003395,-0.00007788,-0.00017681,-0.00030987,-0.00036761,-0.06 678040,-0.00707526,-0.06357874,-0.01903964,0.00590808,-0.00847398,0.07 634826,-0.00435454,0.06383282,-0.42224928,0.05840513,-0.25039349,-0.04 869748,-0.00740246,-0.01641996,0.00076649,0.00042614,-0.00091460,-0.00 318893,0.01396460,-0.02227888,-0.00122792,0.00002323,0.00210546,-0.000 00216,0.00012493,-0.00024956,0.00014283,0.00032395,-0.00054260,0.00013 511,0.00013950,0.00023614,0.00006878,-0.00015334,0.00005305,-0.0005460 9,0.00016117,-0.00008213,0.00090675,-0.00491229,0.00204505,-0.00158961 ,0.00057373,-0.00053478,-0.00001357,0.00170852,0.00000369,-0.00152138, -0.00214323,0.00167292,0.00000530,0.00000507,0.00015413,-0.00044911,-0 .00002919,-0.00008487,0.69230122,0.06174879,-0.07032013,0.04874371,-0. 01469834,0.00549643,-0.00553267,0.00159493,-0.00025666,0.00144870,0.01 276715,-0.00422424,0.01746124,-0.00063767,0.00017932,0.00035366,0.0001 7863,-0.00018843,0.00004265,-0.00019820,-0.00004790,-0.00040612,0.0000 2885,0.00005979,0.00007382,0.00027418,-0.00000228,-0.00010807,0.000011 63,-0.00026738,0.00004022,-0.00164614,-0.00399930,0.00154019,-0.000178 73,0.00070292,-0.00032423,0.00115381,0.00104183,0.00013418,0.00107127, -0.00053076,0.00244578,0.00009680,-0.00001851,-0.00033397,-0.00000963, -0.00021889,0.00005148,0.01015429,0.25531374,-0.25415352,0.04712664,-0 .23832680,-0.00778275,-0.00231740,0.00593190,-0.00213647,0.00171590,-0 .00134732,-0.02076198,0.01843463,-0.03005991,0.00009888,-0.00019621,0. 00004998,0.00004853,0.00014084,-0.00001622,0.00010582,0.00025902,0.000 21925,0.00005983,-0.00002749,0.00001949,-0.00034108,-0.00013891,0.0000 6663,-0.00003661,0.00007591,-0.00042566,0.00211475,0.00006226,-0.00369 996,-0.00052887,-0.00028805,0.00059409,0.00006492,0.00009460,0.0013337 6,-0.00264906,0.00082847,-0.00155832,0.00000619,-0.00038870,0.00015884 ,-0.00007694,0.00005627,-0.00024296,0.25235611,-0.16615505,0.47011822, -0.04018809,-0.01160807,-0.00645604,-0.00020644,-0.00101806,-0.0024316 2,0.00038697,-0.00030863,0.00039322,-0.00106463,0.00129049,-0.00032676 ,-0.00035855,-0.00004494,-0.00010304,-0.00000189,-0.00010911,0.0000189 9,-0.00004424,-0.00003478,0.00001631,0.00000074,-0.00004906,-0.0000776 1,0.00000609,0.00006913,-0.00004862,0.00004812,-0.00005471,0.00006331, -0.00160363,0.00061578,-0.00006896,0.00060380,-0.00001474,0.00004770,0 .00039930,-0.00050010,-0.00017554,-0.00043071,-0.00008812,0.00003199,- 0.00004500,0.00006705,-0.00028338,0.00067209,0.00017451,-0.00001193,-0 .18063632,-0.07237568,0.03106198,0.22426499,-0.00251372,0.00526562,-0. 00116803,-0.00093803,0.00483034,0.00376957,-0.00003702,-0.00031184,0.0 0006843,0.00106025,-0.00179523,-0.00167235,0.00110827,0.00036480,0.000 08724,-0.00006547,0.00002079,0.00011816,0.00014001,0.00018658,0.000061 34,-0.00009477,-0.00003551,-0.00005023,-0.00001021,0.00005425,0.000017 27,-0.00016059,-0.00013899,0.00014289,-0.00120637,0.00094944,0.0003042 8,0.00016635,-0.00003132,-0.00009302,-0.00014251,-0.00048214,-0.000247 40,-0.00010220,-0.00022208,0.00005966,-0.00015985,0.00026970,0.0000636 4,0.00015703,-0.00010739,0.00040481,-0.07392779,-0.07636364,0.01190316 ,0.09070537,0.07169271,-0.01844953,-0.00474156,0.00373276,-0.00298102, 0.00344733,0.00167545,0.00031751,0.00003582,-0.00019219,-0.00009319,-0 .00180593,-0.00130077,0.00062542,0.00023879,0.00030147,-0.00003751,0.0 0002867,0.00001542,0.00011220,0.00009873,-0.00005078,-0.00005471,0.000 02923,0.00001555,0.00000042,0.00000318,-0.00001517,-0.00001108,0.00006 449,-0.00001890,-0.00026562,-0.00061361,0.00094094,-0.00019792,0.00014 021,-0.00021594,-0.00006376,0.00020719,-0.00018389,0.00001607,0.000062 92,-0.00025872,0.00003429,0.00015333,0.00017138,0.00000837,0.00044233, -0.00042144,0.03289242,0.01256333,-0.04260340,-0.02579728,-0.02417062, 0.04191941,-0.00558104,0.01556990,-0.02654510,-0.00016723,0.00065451,0 .00083235,-0.00047755,0.00021260,-0.00010495,-0.00086045,-0.00183512,- 0.00213441,0.00009223,-0.00004250,-0.00008475,-0.00000031,0.00001044,- 0.00000604,0.00003446,0.00006989,0.00010554,0.00000235,-0.00002147,-0. 00003924,-0.00006784,0.00000530,-0.00002592,-0.00089742,-0.00014555,-0 .00025267,-0.00010831,0.00057106,-0.00105092,0.00014495,-0.00008525,0. 00017512,0.00006389,-0.00024114,0.00027805,0.00000379,0.00000240,0.000 13966,-0.00001745,0.00011517,0.00013249,-0.00002141,-0.00002302,-0.000 14300,-0.03420526,0.00066381,0.00254976,-0.00180256,-0.01397916,0.0139 4495,0.04386534,0.00620708,-0.00035116,0.01324271,0.00075876,-0.002815 42,-0.00151719,-0.00012929,-0.00022078,-0.00027153,-0.00131714,0.00509 493,0.00423987,-0.00055722,-0.00027059,-0.00003261,-0.00004385,0.00013 313,-0.00013394,-0.00006453,-0.00011142,-0.00003214,0.00004354,0.00002 260,0.00003544,0.00003581,-0.00001302,0.00005100,-0.00013215,0.0004440 5,-0.00025445,0.00173366,0.00021563,0.00023615,-0.00038543,-0.00014634 ,0.00000608,-0.00053221,0.00013586,-0.00002990,0.00011796,-0.00007160, -0.00031622,0.00018434,-0.00046457,-0.00014085,-0.00025890,0.00022685, 0.00008702,0.00255809,-0.10635636,0.08881435,-0.00671640,-0.00414597,0 .01381630,-0.00150193,0.10869454,-0.01439370,0.01696838,-0.02313208,0. 00126686,-0.00133549,-0.00162054,0.00039823,-0.00022489,-0.00006003,-0 .00290400,0.00426943,0.00180179,-0.00013025,0.00001577,-0.00024863,-0. 00006209,-0.00010575,0.00005282,0.00000670,-0.00007043,0.00006974,-0.0 0003757,-0.00004443,-0.00007103,-0.00006844,0.00005028,-0.00000895,-0. 00017850,-0.00016080,0.00046430,-0.00127977,0.00112941,0.00070462,0.00 068318,-0.00007751,-0.00008882,0.00012360,-0.00060217,-0.00061012,0.00 000891,-0.00037040,0.00021347,0.00003941,-0.00018029,-0.00037863,0.000 16821,0.00017610,0.00019061,-0.00001733,0.08796139,-0.16021175,0.00414 725,0.01040141,-0.00351118,0.01222908,-0.11779995,0.18644467||0.000024 51,0.00004230,0.00004067,-0.00008280,0.00002142,0.00002852,-0.00003938 ,0.00006390,-0.00004208,-0.00001173,-0.00004752,-0.00003006,-0.0000093 0,0.00002006,0.00006176,-0.00000282,-0.00000365,-0.00001298,0.00002934 ,0.00001405,0.00000306,-0.00000041,0.00000703,-0.00000260,-0.00000170, -0.00000769,-0.00000720,0.00001389,0.00001835,-0.00003104,0.00006271,- 0.00010387,-0.00003907,0.00001108,-0.00001836,0.00000924,0.00002095,0. 00000134,0.00002485,0.00001149,-0.00000189,-0.00000113,-0.00000160,0.0 0000044,0.00000239,-0.00000390,0.00000397,0.00000624,-0.00001859,0.000 01401,-0.00000465,-0.00000256,-0.00001265,-0.00000374,0.00000081,-0.00 001124,-0.00000219|||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 19:59:14 2018.