Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14140. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.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 -0.74318 0.70964 -0.10556 C -0.74317 -0.70965 -0.10554 C -1.94603 -1.40905 -0.17535 C -3.15285 -0.6979 -0.24299 C -3.15286 0.69786 -0.24301 C -1.94604 1.40903 -0.17538 C 0.60045 1.34891 -0.01621 C 0.60047 -1.3489 -0.01618 H -1.95141 -2.49746 -0.17536 H -4.09497 -1.2425 -0.29488 H -4.09499 1.24246 -0.29491 H -1.95143 2.49744 -0.17542 H 0.81708 1.96967 -0.91051 H 0.8171 -1.96969 -0.91046 S 1.74743 0.00001 0.16293 O 2.28046 0.00003 1.50745 O 2.66768 0. -0.95327 H 0.65727 2.06485 0.82992 H 0.65729 -2.06482 0.82998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3946 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4696 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3946 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4697 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.417 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9926 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4171 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5595 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.1839 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6225 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2846 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0929 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2848 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1839 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6225 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2846 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0929 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2848 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.5689 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3346 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.4097 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.4097 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8708 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5167 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5168 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1125 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9825 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3579 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5121 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5609 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4252 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4472 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9461 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0678 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.0458 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1127 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9826 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3578 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5121 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5609 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4252 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4472 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.946 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0679 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.0458 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.113 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8324 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0378 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9452 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9452 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.113 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9832 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8324 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0378 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7461 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -109.3146 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 118.9143 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7684 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 129.1709 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -2.6002 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.3377 estimate D2E/DX2 ! ! D44 D(18,7,15,16) 12.277 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -119.4942 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7461 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 109.3145 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -118.9143 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7684 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -129.171 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 2.6002 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3377 estimate D2E/DX2 ! ! D53 D(19,8,15,16) -12.277 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 119.4942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743176 0.709641 -0.105562 2 6 0 -0.743169 -0.709651 -0.105544 3 6 0 -1.946026 -1.409054 -0.175347 4 6 0 -3.152852 -0.697899 -0.242991 5 6 0 -3.152859 0.697863 -0.243008 6 6 0 -1.946039 1.409031 -0.175381 7 6 0 0.600452 1.348907 -0.016212 8 6 0 0.600465 -1.348901 -0.016178 9 1 0 -1.951409 -2.497464 -0.175360 10 1 0 -4.094974 -1.242503 -0.294881 11 1 0 -4.094986 1.242456 -0.294911 12 1 0 -1.951433 2.497440 -0.175420 13 1 0 0.817083 1.969674 -0.910513 14 1 0 0.817102 -1.969688 -0.910464 15 16 0 1.747433 0.000010 0.162925 16 8 0 2.280458 0.000030 1.507445 17 8 0 2.667679 0.000001 -0.953274 18 1 0 0.657265 2.064847 0.829923 19 1 0 0.657285 -2.064820 0.829975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794028 2.413628 1.402407 0.000000 5 C 2.413628 2.794029 2.429017 1.395762 0.000000 6 C 1.393162 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757156 4.281137 3.816102 8 C 2.459869 1.490630 2.552170 3.816102 4.281137 9 H 3.427860 2.158933 1.088423 2.164826 3.414407 10 H 3.883460 3.399173 2.158705 1.089440 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089440 12 H 2.158933 3.427859 3.906498 3.414405 2.164826 13 H 2.161027 3.203302 4.426177 4.829277 4.221789 14 H 3.203301 2.161026 2.913689 4.221789 4.829277 15 S 2.603612 2.603611 3.967560 4.966351 4.966351 16 O 3.499672 3.499672 4.762402 5.750825 5.750825 17 O 3.585545 3.585545 4.886397 5.905095 5.905095 18 H 2.161701 3.245636 4.455971 4.827101 4.187705 19 H 3.245636 2.161701 2.866693 4.187705 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757155 2.697808 0.000000 9 H 3.906499 4.618646 2.802962 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370296 4.312333 2.484959 12 H 1.088422 2.802961 4.618645 4.994904 4.312333 13 H 2.913689 1.109980 3.443791 5.306630 5.901304 14 H 4.426176 3.443791 1.109980 2.912658 5.003622 15 S 3.967559 1.779657 1.779656 4.475851 5.990588 16 O 4.762401 2.638829 2.638829 5.194036 6.740801 17 O 4.886397 2.640277 2.640276 5.308338 6.907299 18 H 2.866692 1.109839 3.517497 5.350743 5.898095 19 H 4.455971 3.517498 1.109839 2.828986 4.952320 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003622 2.912658 0.000000 14 H 5.901304 5.306629 3.939362 0.000000 15 S 5.990588 4.475851 2.428456 2.428454 0.000000 16 O 6.740801 5.194034 3.444922 3.444921 1.446323 17 O 6.907299 5.308338 2.702988 2.702988 1.446635 18 H 4.952319 2.828985 1.750348 4.396813 2.428354 19 H 5.898095 5.350742 4.396814 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712427 3.388974 0.000000 19 H 2.712427 3.388974 4.129667 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 -0.697946 0.709646 -0.040928 2 6 0 -0.697945 -0.709646 -0.040927 3 6 0 -1.902420 -1.409042 -0.009496 4 6 0 -3.110660 -0.697881 0.024436 5 6 0 -3.110660 0.697881 0.024436 6 6 0 -1.902419 1.409043 -0.009496 7 6 0 0.648444 1.348904 -0.064701 8 6 0 0.648444 -1.348904 -0.064700 9 1 0 -1.907791 -2.497452 -0.009070 10 1 0 -4.053815 -1.242480 0.051827 11 1 0 -4.053815 1.242479 0.051827 12 1 0 -1.907791 2.497452 -0.009069 13 1 0 0.789225 1.969681 -0.974026 14 1 0 0.789225 -1.969681 -0.974025 15 16 0 1.806408 0.000000 0.017483 16 8 0 2.450441 0.000001 1.312501 17 8 0 2.629684 0.000000 -1.172041 18 1 0 0.776105 2.064834 0.773684 19 1 0 0.776105 -2.064833 0.773686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268041 0.6764048 0.6005475 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.318925887709 1.341036333906 -0.077342012529 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 -1.318925462777 -1.341036848938 -0.077340865946 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 -3.595052385356 -2.662704426779 -0.017944822920 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 -5.878295066531 -1.318803704173 0.046177926623 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 -5.878295591629 1.318804222744 0.046178138581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.595051260325 2.662704442858 -0.017943965595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.225381134304 2.549059719498 -0.122267147221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.225381332340 -2.549058560074 -0.122265323429 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 H9 Shell 9 S 6 bf 33 - 33 -3.605202896257 -4.719501197664 -0.017139457028 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 34 - 34 -7.660600190716 -2.347946350832 0.097938363743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.660600212405 2.347945611014 0.097939168840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.605202664785 4.719499423180 -0.017137289868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.491419099692 3.722158063243 -1.840642008785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.491419318754 -3.722157255716 -1.840640566911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.413615803220 -0.000000761981 0.033038601505 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.630661972169 0.000001080585 2.480267545997 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.969383420381 -0.000000309793 -2.214836725752 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.466625097582 3.901970154297 1.462051674170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.466625582312 -3.901969496428 1.462054364413 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 340.9837882698 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) = -0.101545076685 A.U. after 20 cycles NFock= 19 Conv=0.23D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00916 -0.23016 -0.28945 2 1PX 0.06156 -0.09864 -0.01118 -0.17655 0.02747 3 1PY -0.04093 -0.06812 0.00223 0.04601 -0.20378 4 1PZ 0.00055 0.00267 -0.01258 0.00449 -0.00139 5 2 C 1S 0.19765 0.37283 -0.00916 -0.23017 0.28945 6 1PX 0.06156 -0.09864 -0.01118 -0.17655 -0.02748 7 1PY 0.04093 0.06812 -0.00223 -0.04601 -0.20378 8 1PZ 0.00055 0.00267 -0.01258 0.00449 0.00139 9 3 C 1S 0.06692 0.33424 0.01117 0.13744 0.38424 10 1PX 0.03221 0.01605 -0.00802 -0.14939 0.05669 11 1PY 0.02946 0.12996 0.00395 0.04876 0.00720 12 1PZ -0.00047 -0.00024 -0.00246 0.00405 -0.00121 13 4 C 1S 0.03578 0.31594 0.02266 0.35750 0.15508 14 1PX 0.02238 0.11094 0.00278 0.02771 0.07836 15 1PY 0.00807 0.06030 0.00463 0.07502 -0.11349 16 1PZ -0.00054 -0.00307 -0.00064 -0.00081 -0.00214 17 5 C 1S 0.03578 0.31594 0.02266 0.35750 -0.15508 18 1PX 0.02238 0.11094 0.00278 0.02771 -0.07836 19 1PY -0.00807 -0.06030 -0.00463 -0.07502 -0.11349 20 1PZ -0.00054 -0.00307 -0.00064 -0.00081 0.00214 21 6 C 1S 0.06692 0.33424 0.01117 0.13744 -0.38424 22 1PX 0.03221 0.01605 -0.00802 -0.14939 -0.05669 23 1PY -0.02946 -0.12996 -0.00395 -0.04876 0.00720 24 1PZ -0.00047 -0.00024 -0.00246 0.00405 0.00121 25 7 C 1S 0.24867 0.08735 -0.01061 -0.28019 -0.30486 26 1PX 0.03759 -0.09858 0.00643 0.07400 0.07718 27 1PY -0.10565 -0.02275 0.00290 0.06467 -0.02101 28 1PZ 0.00565 0.00006 -0.04980 0.00341 -0.00180 29 8 C 1S 0.24867 0.08735 -0.01061 -0.28019 0.30486 30 1PX 0.03759 -0.09858 0.00643 0.07400 -0.07718 31 1PY 0.10565 0.02275 -0.00290 -0.06467 -0.02101 32 1PZ 0.00565 0.00006 -0.04980 0.00341 0.00180 33 9 H 1S 0.01996 0.09567 0.00320 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00809 0.13319 0.06555 35 11 H 1S 0.00705 0.08878 0.00809 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00320 0.03822 -0.17251 37 13 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 38 14 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 39 15 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 40 1PX 0.05270 -0.13062 0.04307 0.25219 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.12047 42 1PZ 0.00589 -0.00322 -0.45261 0.04020 0.00000 43 1D 0 0.03995 -0.02957 -0.01020 0.05024 0.00000 44 1D+1 -0.00366 0.00388 -0.09901 0.00015 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00113 46 1D+2 0.01782 -0.00628 0.00761 0.01137 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01978 48 16 O 1S 0.32795 -0.17004 -0.57554 0.28038 0.00000 49 1PX -0.10577 0.02718 0.12379 -0.00959 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 -0.02806 51 1PZ -0.21379 0.09418 0.16137 -0.10850 0.00000 52 17 O 1S 0.32486 -0.18137 0.59720 0.21947 0.00000 53 1PX -0.13422 0.04412 -0.14792 -0.01074 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 -0.02764 55 1PZ 0.19543 -0.09245 0.15068 0.09117 0.00000 56 18 H 1S 0.08539 0.02933 -0.02340 -0.09673 -0.13994 57 19 H 1S 0.08539 0.02933 -0.02340 -0.09673 0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S -0.05281 -0.22513 -0.20015 -0.24557 -0.06336 2 1PX -0.17187 0.19141 -0.07524 0.09803 -0.11056 3 1PY -0.03526 0.05667 0.31927 -0.15746 -0.09832 4 1PZ 0.00364 -0.00366 0.00187 -0.00210 0.00891 5 2 C 1S 0.05281 -0.22513 -0.20015 0.24557 -0.06336 6 1PX 0.17187 0.19141 -0.07524 -0.09803 -0.11056 7 1PY -0.03526 -0.05667 -0.31927 -0.15746 0.09832 8 1PZ -0.00364 -0.00366 0.00187 0.00210 0.00891 9 3 C 1S -0.29541 -0.16081 0.30735 0.07742 0.08764 10 1PX 0.13200 -0.17532 -0.02064 0.32326 -0.06166 11 1PY -0.00996 -0.02232 -0.18923 0.00584 0.02915 12 1PZ -0.00342 0.00504 0.00060 -0.00890 0.00352 13 4 C 1S -0.24105 0.32288 -0.09268 -0.28167 -0.06352 14 1PX -0.06910 -0.14482 0.11899 0.05313 0.14072 15 1PY 0.16971 0.12254 -0.19274 0.18935 -0.07415 16 1PZ 0.00199 0.00411 -0.00334 -0.00147 -0.00331 17 5 C 1S 0.24106 0.32287 -0.09268 0.28167 -0.06352 18 1PX 0.06910 -0.14482 0.11899 -0.05313 0.14072 19 1PY 0.16971 -0.12254 0.19274 0.18935 0.07415 20 1PZ -0.00199 0.00411 -0.00334 0.00147 -0.00331 21 6 C 1S 0.29541 -0.16081 0.30735 -0.07742 0.08764 22 1PX -0.13200 -0.17532 -0.02064 -0.32326 -0.06166 23 1PY -0.00996 0.02232 0.18923 0.00584 -0.02915 24 1PZ 0.00342 0.00504 0.00060 0.00890 0.00352 25 7 C 1S -0.38444 0.24450 0.16195 0.17564 -0.14987 26 1PX -0.02030 0.09933 0.06456 0.20974 0.18778 27 1PY -0.02820 -0.01709 0.16491 0.04846 -0.22153 28 1PZ -0.00004 -0.00159 -0.00179 -0.00225 0.01380 29 8 C 1S 0.38444 0.24450 0.16195 -0.17564 -0.14987 30 1PX 0.02031 0.09933 0.06456 -0.20974 0.18778 31 1PY -0.02820 0.01709 -0.16491 0.04846 0.22154 32 1PZ 0.00004 -0.00159 -0.00179 0.00225 0.01380 33 9 H 1S -0.12753 -0.05769 0.25067 0.02973 0.02036 34 10 H 1S -0.12165 0.18162 -0.04462 -0.21194 -0.08157 35 11 H 1S 0.12165 0.18162 -0.04463 0.21194 -0.08157 36 12 H 1S 0.12753 -0.05769 0.25067 -0.02973 0.02036 37 13 H 1S -0.17932 0.10815 0.13125 0.11147 -0.13536 38 14 H 1S 0.17932 0.10815 0.13125 -0.11147 -0.13536 39 15 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 40 1PX 0.00000 -0.20923 -0.00848 0.00000 -0.12850 41 1PY -0.20750 0.00000 0.00000 0.20965 0.00000 42 1PZ 0.00000 -0.01457 -0.00158 0.00000 -0.00956 43 1D 0 0.00000 -0.04080 -0.00713 0.00000 -0.01796 44 1D+1 0.00000 0.00470 0.00099 0.00000 0.00142 45 1D-1 0.00238 0.00000 0.00000 -0.00254 0.00000 46 1D+2 0.00000 -0.02038 -0.01696 0.00000 -0.00978 47 1D-2 0.03240 0.00000 0.00000 -0.02222 0.00000 48 16 O 1S 0.00000 -0.21920 -0.04741 0.00000 -0.38942 49 1PX 0.00000 -0.03652 -0.00601 0.00000 -0.12289 50 1PY -0.05624 0.00000 0.00000 0.08198 0.00000 51 1PZ 0.00000 0.02717 -0.00467 0.00000 -0.17186 52 17 O 1S 0.00000 -0.22682 -0.05463 0.00000 -0.38917 53 1PX 0.00000 -0.03205 -0.00814 0.00000 -0.14612 54 1PY -0.05625 0.00000 0.00000 0.08351 0.00000 55 1PZ 0.00000 -0.03350 0.00303 0.00000 0.15323 56 18 H 1S -0.18025 0.10530 0.13744 0.11030 -0.13512 57 19 H 1S 0.18025 0.10529 0.13744 -0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 1 1 C 1S -0.06705 -0.18970 0.06024 -0.06739 -0.10724 2 1PX -0.20892 -0.16426 -0.08879 0.11052 0.14030 3 1PY 0.02637 -0.08511 0.13105 -0.12345 -0.01213 4 1PZ -0.00001 0.00683 0.19999 0.18712 -0.03933 5 2 C 1S -0.06705 0.18969 0.06025 -0.06740 0.10724 6 1PX -0.20892 0.16427 -0.08878 0.11052 -0.14030 7 1PY -0.02637 -0.08510 -0.13105 0.12346 -0.01213 8 1PZ -0.00001 -0.00683 0.19999 0.18712 0.03933 9 3 C 1S -0.07100 -0.18933 -0.02302 0.01894 0.01921 10 1PX 0.05984 -0.00739 0.22932 -0.23803 0.04568 11 1PY 0.29966 0.21601 -0.03699 0.04862 0.35302 12 1PZ -0.00380 -0.00090 0.09431 0.10419 0.01753 13 4 C 1S -0.02052 0.19495 0.00202 0.00100 0.04973 14 1PX 0.23833 -0.16026 -0.21042 0.23899 0.11655 15 1PY 0.24082 -0.10126 0.11349 -0.10467 0.00099 16 1PZ -0.00784 0.00422 0.06386 0.05021 0.00282 17 5 C 1S -0.02052 -0.19495 0.00201 0.00101 -0.04973 18 1PX 0.23833 0.16028 -0.21041 0.23898 -0.11655 19 1PY -0.24082 -0.10126 -0.11350 0.10467 0.00099 20 1PZ -0.00784 -0.00422 0.06386 0.05021 -0.00282 21 6 C 1S -0.07100 0.18933 -0.02302 0.01893 -0.01921 22 1PX 0.05984 0.00738 0.22932 -0.23803 -0.04568 23 1PY -0.29966 0.21600 0.03700 -0.04862 0.35302 24 1PZ -0.00380 0.00090 0.09431 0.10419 -0.01753 25 7 C 1S 0.09135 -0.03106 -0.03728 0.04607 0.02743 26 1PX 0.15578 0.31251 -0.05702 0.04974 -0.15476 27 1PY 0.23886 0.08032 0.09451 -0.08067 0.22017 28 1PZ -0.01182 0.01260 0.33635 0.30762 -0.15392 29 8 C 1S 0.09135 0.03107 -0.03728 0.04607 -0.02743 30 1PX 0.15579 -0.31251 -0.05703 0.04975 0.15477 31 1PY -0.23886 0.08033 -0.09451 0.08067 0.22017 32 1PZ -0.01182 -0.01260 0.33635 0.30762 0.15392 33 9 H 1S -0.22657 -0.24509 0.01382 -0.02340 -0.24409 34 10 H 1S -0.22360 0.22894 0.08755 -0.10441 -0.04586 35 11 H 1S -0.22360 -0.22895 0.08754 -0.10440 0.04586 36 12 H 1S -0.22657 0.24509 0.01383 -0.02341 0.24409 37 13 H 1S 0.14261 0.03557 -0.16370 -0.16210 0.16476 38 14 H 1S 0.14261 -0.03557 -0.16370 -0.16210 -0.16476 39 15 S 1S 0.00414 0.00000 0.06488 -0.07182 0.00000 40 1PX 0.05868 0.00000 0.13956 -0.17423 0.00000 41 1PY 0.00000 0.22167 0.00000 0.00000 -0.33888 42 1PZ -0.00164 0.00000 0.13093 0.10334 0.00000 43 1D 0 -0.00314 0.00000 0.00894 -0.01634 0.00000 44 1D+1 0.00099 0.00000 -0.01902 -0.01486 0.00000 45 1D-1 0.00000 -0.00020 0.00000 0.00000 -0.01333 46 1D+2 -0.02083 0.00000 0.01228 -0.01519 0.00000 47 1D-2 0.00000 0.00581 0.00000 0.00000 0.00409 48 16 O 1S -0.04216 0.00000 -0.28194 0.03158 0.00000 49 1PX 0.01272 0.00000 -0.10707 -0.12551 0.00000 50 1PY 0.00000 0.16387 0.00000 0.00000 -0.30501 51 1PZ -0.03353 0.00001 -0.25723 0.14003 0.00000 52 17 O 1S -0.05743 0.00000 -0.00931 0.28967 0.00000 53 1PX -0.00308 0.00000 0.11033 0.14126 0.00000 54 1PY 0.00000 0.16505 0.00000 0.00000 -0.25916 55 1PZ 0.03784 0.00000 0.13154 -0.26646 0.00000 56 18 H 1S 0.14188 0.05099 0.17689 0.14011 0.01875 57 19 H 1S 0.14188 -0.05099 0.17689 0.14012 -0.01875 16 17 18 19 20 O O O O O Eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 1 1 C 1S -0.01912 -0.06401 -0.05032 0.00560 -0.00030 2 1PX 0.07239 0.02855 -0.20619 -0.24354 0.16103 3 1PY 0.00369 0.31945 -0.02227 -0.09213 0.05195 4 1PZ 0.12119 -0.00134 0.01939 0.11536 0.15793 5 2 C 1S 0.01912 -0.06401 0.05033 0.00560 -0.00030 6 1PX -0.07239 0.02855 0.20619 -0.24354 0.16103 7 1PY 0.00369 -0.31945 -0.02226 0.09213 -0.05194 8 1PZ -0.12119 -0.00134 -0.01939 0.11536 0.15793 9 3 C 1S 0.01808 0.03632 -0.03044 0.00955 -0.00743 10 1PX 0.00537 0.18072 0.01542 0.14488 -0.08930 11 1PY 0.13260 -0.05056 -0.28161 0.01535 -0.01030 12 1PZ -0.06711 -0.00583 -0.00900 0.08361 0.13483 13 4 C 1S 0.01007 0.02214 -0.01818 -0.03991 0.02500 14 1PX 0.06510 0.05431 -0.16356 -0.19659 0.12618 15 1PY 0.00541 0.36895 -0.01382 -0.08694 0.04863 16 1PZ -0.02398 -0.00236 0.00176 0.07986 0.11028 17 5 C 1S -0.01007 0.02214 0.01818 -0.03991 0.02500 18 1PX -0.06510 0.05431 0.16356 -0.19659 0.12618 19 1PY 0.00541 -0.36895 -0.01382 0.08694 -0.04863 20 1PZ 0.02398 -0.00236 -0.00176 0.07986 0.11028 21 6 C 1S -0.01808 0.03632 0.03044 0.00955 -0.00743 22 1PX -0.00537 0.18072 -0.01542 0.14488 -0.08930 23 1PY 0.13260 0.05056 -0.28161 -0.01535 0.01030 24 1PZ 0.06711 -0.00583 0.00900 0.08361 0.13483 25 7 C 1S 0.00505 -0.01621 -0.00634 -0.00599 0.00451 26 1PX -0.06252 -0.07124 0.07226 0.27604 -0.17263 27 1PY 0.02834 -0.25185 0.40098 0.02019 -0.00802 28 1PZ 0.52230 -0.00371 0.05973 0.06507 0.09877 29 8 C 1S -0.00505 -0.01621 0.00634 -0.00599 0.00451 30 1PX 0.06252 -0.07124 -0.07226 0.27604 -0.17263 31 1PY 0.02834 0.25185 0.40098 -0.02019 0.00802 32 1PZ -0.52230 -0.00371 -0.05973 0.06507 0.09877 33 9 H 1S -0.08631 0.05164 0.18430 -0.00596 0.00369 34 10 H 1S -0.03778 -0.15765 0.10015 0.13891 -0.08408 35 11 H 1S 0.03778 -0.15765 -0.10014 0.13891 -0.08408 36 12 H 1S 0.08631 0.05163 -0.18430 -0.00596 0.00368 37 13 H 1S -0.27757 -0.10677 0.11899 -0.00376 -0.07236 38 14 H 1S 0.27757 -0.10677 -0.11899 -0.00376 -0.07236 39 15 S 1S 0.00000 0.04913 0.00000 0.03034 -0.02304 40 1PX 0.00000 -0.23285 0.00000 -0.21662 0.15895 41 1PY -0.05419 0.00000 -0.24955 0.00000 0.00000 42 1PZ 0.00000 -0.02262 0.00000 -0.16360 -0.22456 43 1D 0 0.00000 0.01431 0.00000 0.00447 -0.01889 44 1D+1 0.00000 -0.00356 0.00000 -0.05327 -0.08098 45 1D-1 0.05246 0.00000 0.00761 0.00000 0.00000 46 1D+2 0.00000 -0.01249 0.00000 -0.05152 0.04003 47 1D-2 -0.00468 0.00000 0.01765 0.00000 0.00000 48 16 O 1S 0.00000 0.09935 0.00000 0.24501 0.18175 49 1PX 0.00000 -0.12730 0.00000 0.01373 0.37516 50 1PY 0.04411 0.00000 -0.19957 0.00000 0.00000 51 1PZ 0.00000 0.20134 0.00000 0.46097 0.20190 52 17 O 1S 0.00000 0.08760 0.00000 -0.05314 -0.29522 53 1PX 0.00000 -0.11201 0.00000 -0.31908 -0.23958 54 1PY -0.14193 0.00000 -0.22494 0.00000 0.00000 55 1PZ 0.00000 -0.20717 0.00000 -0.08253 0.47757 56 18 H 1S 0.27377 -0.12476 0.20483 0.06335 0.03352 57 19 H 1S -0.27377 -0.12476 -0.20483 0.06335 0.03352 21 22 23 24 25 O O O O O Eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 1 1 C 1S -0.00105 0.02312 -0.00239 -0.03057 -0.00076 2 1PX 0.00278 -0.24314 -0.01026 -0.07799 -0.00525 3 1PY 0.00070 0.04762 0.34023 0.10429 -0.00033 4 1PZ 0.22589 0.00070 0.00042 0.00530 -0.03649 5 2 C 1S -0.00105 -0.02312 -0.00239 -0.03057 0.00076 6 1PX 0.00278 0.24314 -0.01026 -0.07799 0.00525 7 1PY -0.00070 0.04761 -0.34023 -0.10429 -0.00033 8 1PZ 0.22589 -0.00070 0.00042 0.00530 0.03649 9 3 C 1S 0.00125 0.05066 -0.00874 0.02628 -0.00044 10 1PX 0.01351 -0.32588 0.00307 0.07381 -0.00254 11 1PY -0.00230 0.04557 0.32647 0.07712 -0.00016 12 1PZ 0.35361 0.01229 0.00223 -0.00730 0.03907 13 4 C 1S -0.00057 -0.02937 0.00522 -0.01045 0.00010 14 1PX 0.01007 0.37803 0.00201 -0.03733 0.00350 15 1PY 0.00422 0.00903 -0.33536 -0.04762 -0.00022 16 1PZ 0.42128 -0.00965 0.00376 -0.01021 0.01627 17 5 C 1S -0.00057 0.02937 0.00522 -0.01045 -0.00010 18 1PX 0.01007 -0.37803 0.00202 -0.03733 -0.00350 19 1PY -0.00422 0.00903 0.33536 0.04762 -0.00022 20 1PZ 0.42128 0.00966 0.00376 -0.01021 -0.01627 21 6 C 1S 0.00125 -0.05066 -0.00874 0.02628 0.00044 22 1PX 0.01351 0.32589 0.00307 0.07380 0.00254 23 1PY 0.00230 0.04557 -0.32647 -0.07712 -0.00016 24 1PZ 0.35361 -0.01229 0.00223 -0.00730 -0.03907 25 7 C 1S -0.00038 -0.10308 0.01168 0.08322 -0.00148 26 1PX 0.00164 0.13255 -0.18528 0.17058 0.00244 27 1PY -0.00736 0.19867 -0.07474 -0.21637 -0.00004 28 1PZ -0.25463 -0.01442 -0.00406 0.00909 -0.07425 29 8 C 1S -0.00038 0.10308 0.01168 0.08322 0.00148 30 1PX 0.00164 -0.13255 -0.18528 0.17059 -0.00244 31 1PY 0.00736 0.19868 0.07474 0.21638 -0.00004 32 1PZ -0.25463 0.01442 -0.00406 0.00908 0.07425 33 9 H 1S 0.00232 -0.00754 -0.27901 -0.05407 -0.00006 34 10 H 1S -0.00053 -0.28639 0.14171 0.04231 -0.00215 35 11 H 1S -0.00053 0.28639 0.14171 0.04231 0.00215 36 12 H 1S 0.00232 0.00754 -0.27901 -0.05407 0.00006 37 13 H 1S 0.14816 0.04814 -0.04167 -0.04102 0.04066 38 14 H 1S 0.14815 -0.04814 -0.04167 -0.04102 -0.04066 39 15 S 1S -0.00245 0.00000 0.01828 0.07439 0.00000 40 1PX 0.00517 0.00000 -0.03574 -0.04579 0.00000 41 1PY 0.00000 0.05202 0.00000 0.00000 0.00188 42 1PZ 0.04449 0.00000 -0.00273 -0.00348 0.00000 43 1D 0 0.00675 0.00000 0.05142 -0.22968 0.00000 44 1D+1 0.06591 0.00000 -0.00692 0.03038 0.00000 45 1D-1 0.00000 -0.00003 0.00000 0.00000 0.16191 46 1D+2 -0.00122 0.00000 0.00444 0.02331 0.00000 47 1D-2 0.00000 0.05306 0.00000 0.00000 -0.01015 48 16 O 1S -0.05743 0.00000 -0.00527 0.04893 0.00000 49 1PX -0.02396 0.00000 -0.14247 0.58016 0.00000 50 1PY 0.00000 0.15179 0.00000 0.00000 0.69503 51 1PZ -0.18715 0.00000 0.01079 0.01813 0.00000 52 17 O 1S 0.05255 0.00000 -0.00602 0.04872 0.00000 53 1PX 0.06918 0.00000 -0.14029 0.58395 0.00000 54 1PY 0.00000 0.17172 0.00000 0.00000 -0.68344 55 1PZ -0.15820 0.00000 -0.02777 0.07012 0.00000 56 18 H 1S -0.14268 0.04303 -0.05086 -0.04490 -0.03758 57 19 H 1S -0.14268 -0.04303 -0.05086 -0.04490 0.03758 26 27 28 29 30 O O O O V Eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 -0.00753 1 1 C 1S 0.00141 -0.00523 0.00070 -0.00038 0.00134 2 1PX 0.00456 0.10737 -0.00696 0.01111 -0.01069 3 1PY 0.00209 0.02019 0.00010 -0.00136 0.00143 4 1PZ 0.03031 -0.01364 -0.27684 0.49179 -0.50141 5 2 C 1S 0.00141 0.00523 -0.00070 -0.00038 -0.00134 6 1PX 0.00456 -0.10737 0.00696 0.01111 0.01070 7 1PY -0.00209 0.02019 0.00010 0.00136 0.00143 8 1PZ 0.03031 0.01364 0.27684 0.49179 0.50183 9 3 C 1S -0.00060 0.02935 -0.00039 0.00013 0.00064 10 1PX -0.00242 0.11689 0.01477 0.00158 0.00025 11 1PY 0.00066 0.00975 -0.00028 -0.00067 0.00032 12 1PZ -0.02575 0.01076 0.57312 0.04893 -0.02502 13 4 C 1S 0.00057 -0.00678 -0.00015 -0.00029 -0.00013 14 1PX -0.00054 -0.08295 0.00843 -0.01381 -0.01456 15 1PY -0.00099 0.00895 0.00002 0.00041 0.00041 16 1PZ -0.06912 0.00862 0.27721 -0.46110 -0.48791 17 5 C 1S 0.00057 0.00678 0.00015 -0.00029 0.00013 18 1PX -0.00054 0.08295 -0.00843 -0.01381 0.01457 19 1PY 0.00099 0.00895 0.00002 -0.00041 0.00041 20 1PZ -0.06912 -0.00862 -0.27721 -0.46110 0.48830 21 6 C 1S -0.00060 -0.02935 0.00039 0.00013 -0.00064 22 1PX -0.00242 -0.11689 -0.01477 0.00158 -0.00028 23 1PY -0.00066 0.00975 -0.00028 0.00067 0.00032 24 1PZ -0.02575 -0.01076 -0.57312 0.04892 0.02423 25 7 C 1S 0.00004 -0.11628 0.00374 -0.00119 0.00014 26 1PX -0.00335 -0.33144 0.00717 -0.00308 0.00123 27 1PY 0.00009 0.27515 -0.00588 0.00044 -0.00022 28 1PZ 0.07113 -0.01209 0.09271 -0.14193 0.02638 29 8 C 1S 0.00004 0.11628 -0.00374 -0.00119 -0.00013 30 1PX -0.00335 0.33144 -0.00717 -0.00308 -0.00123 31 1PY -0.00009 0.27515 -0.00588 -0.00044 -0.00021 32 1PZ 0.07113 0.01209 -0.09270 -0.14193 -0.02639 33 9 H 1S -0.00093 0.00713 0.00012 0.00059 0.00014 34 10 H 1S -0.00032 0.05828 -0.00045 -0.00006 0.00024 35 11 H 1S -0.00032 -0.05828 0.00045 -0.00006 -0.00024 36 12 H 1S -0.00093 -0.00713 -0.00012 0.00059 -0.00014 37 13 H 1S -0.04308 0.03510 -0.06394 0.10400 -0.06742 38 14 H 1S -0.04308 -0.03510 0.06394 0.10400 0.06748 39 15 S 1S -0.00004 0.00000 0.00000 -0.00717 -0.00001 40 1PX 0.00636 0.00000 0.00000 0.00571 0.00000 41 1PY 0.00000 -0.06140 0.00518 0.00000 0.00831 42 1PZ -0.07163 0.00000 0.00000 -0.00139 0.00000 43 1D 0 0.01726 0.00000 0.00000 0.00561 0.00000 44 1D+1 0.14864 0.00000 0.00000 0.00472 0.00000 45 1D-1 0.00000 0.01269 -0.00282 0.00000 0.00250 46 1D+2 -0.01055 0.00000 0.00000 0.00185 0.00000 47 1D-2 0.00000 0.17746 -0.00513 0.00000 -0.00122 48 16 O 1S -0.00399 0.00000 0.00000 0.00025 0.00000 49 1PX 0.53630 0.00000 0.00000 -0.05248 0.00000 50 1PY 0.00000 0.48854 -0.05007 0.00000 -0.00702 51 1PZ -0.43316 0.00000 0.00000 0.00060 0.00000 52 17 O 1S 0.00361 0.00000 0.00000 -0.00201 0.00000 53 1PX -0.46235 0.00000 0.00000 0.03752 0.00000 54 1PY 0.00000 0.49665 0.02276 0.00000 0.00041 55 1PZ -0.50351 0.00000 0.00000 0.01879 0.00001 56 18 H 1S 0.03944 0.04176 0.05820 -0.09751 0.06229 57 19 H 1S 0.03944 -0.04175 -0.05820 -0.09752 -0.06235 31 32 33 34 35 V V V V V Eigenvalues -- -0.00744 0.02406 0.07694 0.09672 0.10711 1 1 C 1S 0.00123 0.01460 0.00275 0.17609 0.06810 2 1PX -0.00665 -0.02835 -0.00685 0.36902 0.09692 3 1PY 0.00076 -0.01588 0.00432 0.13683 0.27086 4 1PZ -0.30050 0.00949 -0.38086 -0.00620 0.00857 5 2 C 1S 0.00123 0.01460 -0.00275 0.17609 -0.06810 6 1PX -0.00663 -0.02835 0.00685 0.36902 -0.09691 7 1PY -0.00076 0.01588 0.00432 -0.13683 0.27086 8 1PZ -0.29980 0.00949 0.38086 -0.00620 -0.00857 9 3 C 1S -0.00099 -0.03417 0.00209 0.01126 0.07856 10 1PX 0.01491 -0.04314 -0.00980 0.14146 0.05517 11 1PY -0.00041 -0.02104 0.00154 -0.00807 0.09381 12 1PZ 0.57096 -0.00919 -0.40324 -0.00548 0.00531 13 4 C 1S 0.00050 0.00303 -0.00098 0.06923 -0.02252 14 1PX -0.00746 0.00182 0.01112 0.10657 -0.04355 15 1PY -0.00039 -0.00038 0.00133 -0.05065 0.08271 16 1PZ -0.28232 0.00459 0.42829 -0.00247 -0.00382 17 5 C 1S 0.00050 0.00303 0.00098 0.06923 0.02252 18 1PX -0.00744 0.00182 -0.01112 0.10657 0.04355 19 1PY 0.00039 0.00038 0.00133 0.05065 0.08271 20 1PZ -0.28165 0.00459 -0.42829 -0.00247 0.00382 21 6 C 1S -0.00099 -0.03417 -0.00209 0.01126 -0.07856 22 1PX 0.01491 -0.04314 0.00980 0.14146 -0.05517 23 1PY 0.00041 0.02104 0.00154 0.00807 0.09381 24 1PZ 0.57099 -0.00919 0.40324 -0.00548 -0.00531 25 7 C 1S -0.00324 -0.16514 -0.00242 -0.10629 -0.15719 26 1PX -0.00320 -0.26481 0.00136 0.35828 0.00780 27 1PY 0.00432 0.25896 0.00282 0.12086 0.27005 28 1PZ 0.01228 -0.01638 -0.01172 -0.00372 -0.01115 29 8 C 1S -0.00324 -0.16515 0.00242 -0.10629 0.15719 30 1PX -0.00320 -0.26481 -0.00136 0.35828 -0.00779 31 1PY -0.00432 -0.25896 0.00282 -0.12087 0.27005 32 1PZ 0.01224 -0.01638 0.01172 -0.00372 0.01115 33 9 H 1S 0.00000 0.00380 0.00046 -0.03638 0.06322 34 10 H 1S -0.00037 -0.00820 0.00113 0.02855 0.04394 35 11 H 1S -0.00037 -0.00820 -0.00113 0.02855 -0.04394 36 12 H 1S 0.00000 0.00380 -0.00046 -0.03638 -0.06322 37 13 H 1S -0.04398 0.00657 -0.06784 -0.06249 -0.10189 38 14 H 1S -0.04389 0.00657 0.06784 -0.06249 0.10189 39 15 S 1S 0.01401 0.61744 0.00000 0.05175 0.00000 40 1PX -0.00095 -0.04877 0.00000 0.37459 0.00000 41 1PY 0.00001 0.00000 0.01528 0.00000 0.65215 42 1PZ -0.00430 -0.00430 0.00000 0.00976 0.00000 43 1D 0 -0.00313 -0.11768 0.00000 -0.08437 0.00000 44 1D+1 0.00304 0.01114 0.00000 0.01058 0.00000 45 1D-1 0.00000 0.00000 -0.00050 0.00000 0.00276 46 1D+2 -0.00230 -0.04951 0.00000 -0.11329 0.00000 47 1D-2 0.00000 0.00000 0.00040 0.00000 0.06977 48 16 O 1S -0.00083 -0.07130 0.00000 -0.05432 0.00000 49 1PX 0.00108 0.14141 0.00000 -0.04849 0.00000 50 1PY 0.00000 0.00000 -0.00641 0.00000 -0.20289 51 1PZ 0.00641 0.32406 0.00000 0.15023 0.00000 52 17 O 1S -0.00228 -0.07171 0.00000 -0.06214 0.00000 53 1PX 0.00610 0.18676 0.00000 -0.01148 0.00000 54 1PY 0.00000 0.00000 -0.00358 0.00000 -0.20440 55 1PZ -0.00835 -0.30035 0.00000 -0.16157 0.00000 56 18 H 1S 0.04170 0.00298 0.06096 -0.06491 -0.12058 57 19 H 1S 0.04162 0.00298 -0.06096 -0.06491 0.12058 36 37 38 39 40 V V V V V Eigenvalues -- 0.12238 0.13345 0.13886 0.14559 0.15940 1 1 C 1S -0.17818 -0.00353 0.01783 -0.39379 -0.26642 2 1PX -0.23988 -0.02398 -0.18284 -0.20092 0.03002 3 1PY -0.25890 -0.00217 0.01484 0.41114 -0.21125 4 1PZ 0.00573 -0.02751 0.00837 0.00134 0.00056 5 2 C 1S 0.17818 -0.00353 0.01784 0.39379 -0.26642 6 1PX 0.23988 -0.02398 -0.18284 0.20092 0.03003 7 1PY -0.25890 0.00217 -0.01484 0.41114 0.21125 8 1PZ -0.00573 -0.02751 0.00837 -0.00134 0.00056 9 3 C 1S -0.07705 0.00211 0.00250 -0.03170 -0.03462 10 1PX 0.00701 -0.02046 -0.20996 -0.01743 0.37207 11 1PY -0.10508 0.00165 0.00543 0.12210 0.04025 12 1PZ -0.00030 0.01572 0.00351 -0.00121 -0.01087 13 4 C 1S 0.03653 -0.00734 -0.05564 0.03947 0.01964 14 1PX 0.07730 -0.01608 -0.14582 -0.01211 0.27978 15 1PY -0.13612 0.00596 0.04724 0.14040 -0.03459 16 1PZ -0.00189 -0.00442 0.00493 0.00112 -0.00784 17 5 C 1S -0.03653 -0.00734 -0.05564 -0.03947 0.01964 18 1PX -0.07730 -0.01608 -0.14582 0.01211 0.27977 19 1PY -0.13612 -0.00596 -0.04724 0.14040 0.03460 20 1PZ 0.00189 -0.00442 0.00493 -0.00112 -0.00784 21 6 C 1S 0.07705 0.00211 0.00250 0.03170 -0.03462 22 1PX -0.00702 -0.02046 -0.20996 0.01743 0.37207 23 1PY -0.10508 -0.00165 -0.00543 0.12210 -0.04025 24 1PZ 0.00030 0.01572 0.00351 0.00121 -0.01087 25 7 C 1S 0.05195 0.02362 0.15540 0.12475 0.05166 26 1PX -0.40716 -0.00211 -0.04030 -0.12285 -0.14691 27 1PY -0.04759 -0.03155 -0.22866 -0.13009 -0.14678 28 1PZ 0.00056 0.13924 -0.00694 0.01280 -0.01020 29 8 C 1S -0.05195 0.02362 0.15540 -0.12475 0.05166 30 1PX 0.40716 -0.00211 -0.04030 0.12285 -0.14691 31 1PY -0.04759 0.03155 0.22866 -0.13009 0.14678 32 1PZ -0.00056 0.13924 -0.00694 -0.01280 -0.01020 33 9 H 1S -0.06884 0.00157 0.00902 0.20198 0.07965 34 10 H 1S -0.05345 -0.00759 -0.08405 0.03329 0.25077 35 11 H 1S 0.05345 -0.00759 -0.08405 -0.03329 0.25077 36 12 H 1S 0.06884 0.00157 0.00902 -0.20198 0.07965 37 13 H 1S 0.03828 0.21482 0.00419 0.00338 0.05670 38 14 H 1S -0.03828 0.21482 0.00419 -0.00338 0.05670 39 15 S 1S 0.00000 0.00374 0.01076 0.00000 0.01475 40 1PX 0.00000 0.07387 0.66755 0.00000 0.23030 41 1PY 0.45423 0.00000 0.00000 -0.10615 0.00000 42 1PZ 0.00000 0.69468 -0.07449 0.00000 0.00786 43 1D 0 0.00000 -0.06851 -0.14621 0.00000 -0.05381 44 1D+1 0.00000 -0.31202 0.06591 0.00000 0.01042 45 1D-1 0.00507 0.00000 0.00000 -0.00076 0.00000 46 1D+2 0.00000 0.00031 -0.10972 0.00000 -0.00148 47 1D-2 0.02801 0.00000 0.00000 -0.04521 0.00000 48 16 O 1S 0.00000 -0.16262 -0.06148 0.00000 -0.03018 49 1PX 0.00000 0.20989 -0.13153 0.00000 -0.03104 50 1PY -0.12913 0.00000 0.00000 0.03691 0.00000 51 1PZ 0.00000 0.18909 0.18160 0.00000 0.07421 52 17 O 1S 0.00000 0.12910 -0.11319 0.00000 -0.03361 53 1PX 0.00000 -0.25552 -0.01819 0.00000 -0.01473 54 1PY -0.12661 0.00000 0.00000 0.03830 0.00000 55 1PZ 0.00000 0.07320 -0.23919 0.00000 -0.08071 56 18 H 1S 0.03246 -0.19652 0.05665 -0.01224 0.08984 57 19 H 1S -0.03246 -0.19652 0.05665 0.01224 0.08984 41 42 43 44 45 V V V V V Eigenvalues -- 0.16286 0.16478 0.16966 0.17223 0.17730 1 1 C 1S 0.12567 -0.27281 0.00716 -0.18881 -0.03123 2 1PX -0.08977 0.30420 -0.01797 0.25781 0.03091 3 1PY -0.25123 -0.08728 0.01720 -0.13291 -0.02448 4 1PZ 0.00307 -0.00199 0.09101 -0.00191 -0.03954 5 2 C 1S -0.12567 0.27281 -0.00716 -0.18880 -0.03123 6 1PX 0.08977 -0.30420 0.01797 0.25781 0.03091 7 1PY -0.25124 -0.08728 0.01720 0.13290 0.02448 8 1PZ -0.00307 0.00199 -0.09101 -0.00191 -0.03953 9 3 C 1S 0.06917 -0.07001 0.00056 0.36645 0.04057 10 1PX -0.13072 -0.47037 0.03148 0.00031 0.01174 11 1PY 0.15583 -0.07181 0.00400 0.33627 0.04253 12 1PZ 0.00411 0.01498 0.03563 -0.00164 0.01641 13 4 C 1S 0.15772 -0.17019 0.01197 -0.18245 -0.02392 14 1PX -0.08380 -0.22592 0.01578 -0.26785 -0.01964 15 1PY 0.54366 0.02626 -0.00375 0.12436 0.01572 16 1PZ 0.00218 0.00556 -0.01472 0.00809 -0.00443 17 5 C 1S -0.15772 0.17020 -0.01197 -0.18245 -0.02392 18 1PX 0.08379 0.22593 -0.01578 -0.26784 -0.01964 19 1PY 0.54366 0.02627 -0.00375 -0.12436 -0.01572 20 1PZ -0.00218 -0.00556 0.01472 0.00809 -0.00443 21 6 C 1S -0.06917 0.07000 -0.00056 0.36645 0.04057 22 1PX 0.13072 0.47038 -0.03148 0.00032 0.01174 23 1PY 0.15583 -0.07181 0.00401 -0.33627 -0.04253 24 1PZ -0.00411 -0.01498 -0.03563 -0.00164 0.01642 25 7 C 1S -0.03355 0.01297 0.00411 -0.01661 0.00043 26 1PX -0.06587 -0.01795 0.00092 -0.01509 -0.01358 27 1PY -0.04359 0.04826 -0.02111 0.03913 0.02411 28 1PZ -0.00287 -0.02792 -0.42596 -0.04944 0.40284 29 8 C 1S 0.03355 -0.01297 -0.00411 -0.01661 0.00044 30 1PX 0.06587 0.01794 -0.00092 -0.01509 -0.01358 31 1PY -0.04360 0.04826 -0.02111 -0.03913 -0.02410 32 1PZ 0.00287 0.02792 0.42597 -0.04944 0.40282 33 9 H 1S 0.11820 -0.01878 0.00543 0.04353 0.01116 34 10 H 1S 0.08704 -0.05595 0.00281 -0.02499 0.01071 35 11 H 1S -0.08705 0.05596 -0.00281 -0.02499 0.01071 36 12 H 1S -0.11820 0.01878 -0.00543 0.04353 0.01116 37 13 H 1S 0.06115 -0.06576 -0.39393 -0.04645 0.33643 38 14 H 1S -0.06115 0.06576 0.39394 -0.04645 0.33642 39 15 S 1S 0.00000 0.00000 0.00000 0.02068 0.00116 40 1PX 0.00000 0.00000 0.00000 0.00525 0.01721 41 1PY 0.05298 0.04744 0.00617 0.00000 0.00000 42 1PZ 0.00000 0.00000 -0.00001 0.04183 -0.36805 43 1D 0 0.00000 0.00000 0.00000 -0.00144 0.02059 44 1D+1 0.00000 0.00000 0.00000 -0.01448 0.13078 45 1D-1 0.00097 -0.00223 -0.05776 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.01435 -0.01036 47 1D-2 0.00862 0.01371 0.00334 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 -0.01272 0.07842 49 1PX 0.00000 0.00000 0.00000 0.01564 -0.10330 50 1PY -0.01568 -0.01228 0.00732 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.02157 -0.08057 52 17 O 1S 0.00000 0.00000 0.00000 0.00473 -0.07650 53 1PX 0.00000 0.00000 0.00000 -0.00792 0.11781 54 1PY -0.01525 -0.01315 -0.00927 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 -0.00532 -0.05977 56 18 H 1S 0.07101 -0.01896 0.38633 0.03655 -0.33817 57 19 H 1S -0.07101 0.01896 -0.38634 0.03654 -0.33816 46 47 48 49 50 V V V V V Eigenvalues -- 0.18795 0.19789 0.20411 0.20670 0.20949 1 1 C 1S -0.06643 0.05875 -0.07729 -0.01918 0.08722 2 1PX 0.20225 -0.05033 -0.05108 -0.09883 -0.00220 3 1PY -0.04136 0.06965 -0.10802 -0.06632 0.07088 4 1PZ -0.00571 0.00212 0.00183 0.00281 0.00007 5 2 C 1S 0.06643 0.05875 -0.07729 0.01918 0.08722 6 1PX -0.20225 -0.05033 -0.05109 0.09883 -0.00221 7 1PY -0.04136 -0.06965 0.10802 -0.06632 -0.07088 8 1PZ 0.00571 0.00212 0.00183 -0.00281 0.00007 9 3 C 1S -0.32934 -0.22404 0.15698 0.08081 0.12378 10 1PX 0.09367 -0.11926 0.04947 -0.01256 -0.19843 11 1PY -0.12035 0.25344 -0.19061 -0.11131 -0.12694 12 1PZ -0.00333 0.00297 -0.00126 0.00036 0.00552 13 4 C 1S 0.43507 -0.14768 -0.00941 -0.05135 -0.29384 14 1PX 0.09871 0.08920 0.02717 0.13625 0.14851 15 1PY 0.06566 0.08620 0.02592 0.13424 0.24599 16 1PZ -0.00214 -0.00254 -0.00078 -0.00394 -0.00440 17 5 C 1S -0.43507 -0.14768 -0.00942 0.05133 -0.29384 18 1PX -0.09871 0.08920 0.02718 -0.13624 0.14851 19 1PY 0.06566 -0.08621 -0.02592 0.13423 -0.24599 20 1PZ 0.00214 -0.00254 -0.00078 0.00394 -0.00440 21 6 C 1S 0.32933 -0.22403 0.15699 -0.08080 0.12379 22 1PX -0.09367 -0.11926 0.04947 0.01255 -0.19843 23 1PY -0.12035 -0.25343 0.19061 -0.11130 0.12694 24 1PZ 0.00333 0.00297 -0.00126 -0.00036 0.00552 25 7 C 1S 0.06052 0.16594 0.33874 0.34274 -0.11403 26 1PX 0.04510 0.03730 -0.03880 -0.00304 0.03183 27 1PY 0.10553 0.13427 0.19259 0.20303 -0.04822 28 1PZ -0.00059 -0.01129 -0.01129 -0.00657 0.00082 29 8 C 1S -0.06052 0.16595 0.33877 -0.34272 -0.11401 30 1PX -0.04510 0.03730 -0.03880 0.00304 0.03183 31 1PY 0.10553 -0.13428 -0.19260 0.20302 0.04820 32 1PZ 0.00059 -0.01129 -0.01129 0.00657 0.00082 33 9 H 1S 0.15143 0.40094 -0.27432 -0.16410 -0.20262 34 10 H 1S -0.24157 0.21185 0.04205 0.20203 0.41557 35 11 H 1S 0.24157 0.21185 0.04207 -0.20200 0.41558 36 12 H 1S -0.15142 0.40093 -0.27432 0.16408 -0.20262 37 13 H 1S -0.09575 -0.18894 -0.30178 -0.30756 0.09029 38 14 H 1S 0.09576 -0.18894 -0.30180 0.30754 0.09027 39 15 S 1S 0.00000 -0.00352 0.00235 0.00000 -0.00056 40 1PX 0.00000 -0.01199 0.04479 0.00000 -0.02571 41 1PY -0.00981 0.00000 0.00000 -0.09951 0.00000 42 1PZ 0.00000 0.00789 0.00584 0.00000 -0.00020 43 1D 0 0.00000 -0.00376 -0.02340 0.00000 0.01097 44 1D+1 0.00000 -0.00455 -0.00038 0.00000 -0.00139 45 1D-1 0.00030 0.00000 0.00000 -0.00403 0.00000 46 1D+2 0.00000 -0.02989 -0.03427 0.00000 0.00587 47 1D-2 0.00924 0.00000 0.00000 -0.03948 0.00000 48 16 O 1S 0.00000 0.00285 -0.00154 0.00000 0.00135 49 1PX 0.00000 -0.00264 -0.01579 0.00000 0.00739 50 1PY 0.00353 0.00000 0.00000 0.03808 0.00000 51 1PZ 0.00000 -0.00767 0.00580 0.00000 -0.00443 52 17 O 1S 0.00000 0.00643 -0.00045 0.00000 0.00202 53 1PX 0.00000 -0.00893 -0.01667 0.00000 0.00591 54 1PY 0.00312 0.00000 0.00000 0.03725 0.00000 55 1PZ 0.00000 0.01003 -0.00741 0.00000 0.00612 56 18 H 1S -0.10231 -0.18484 -0.30173 -0.31455 0.09417 57 19 H 1S 0.10231 -0.18485 -0.30175 0.31453 0.09415 51 52 53 54 55 V V V V V Eigenvalues -- 0.21155 0.21497 0.32217 0.32726 0.32956 1 1 C 1S -0.00576 0.12470 -0.00861 0.00105 0.01173 2 1PX -0.10841 -0.15432 -0.01820 0.00099 0.00076 3 1PY 0.12638 -0.13885 0.00352 0.00074 0.00997 4 1PZ 0.00305 0.00411 0.00007 0.00464 -0.00039 5 2 C 1S 0.00576 -0.12470 0.00861 -0.00105 0.01173 6 1PX 0.10841 0.15432 0.01820 -0.00099 0.00076 7 1PY 0.12638 -0.13885 0.00352 0.00074 -0.00997 8 1PZ -0.00305 -0.00411 -0.00007 -0.00464 -0.00039 9 3 C 1S 0.28351 0.00437 0.00352 0.00012 -0.00425 10 1PX 0.02469 -0.00056 -0.00037 0.00030 -0.00573 11 1PY -0.15919 0.33622 0.00233 0.00005 -0.00167 12 1PZ -0.00044 0.00003 -0.00003 0.00092 0.00027 13 4 C 1S 0.20689 -0.06759 -0.00103 0.00002 -0.00048 14 1PX -0.31195 -0.27174 -0.00153 -0.00002 0.00066 15 1PY 0.07769 -0.20521 0.00050 -0.00004 0.00060 16 1PZ 0.00896 0.00778 0.00005 -0.00007 -0.00005 17 5 C 1S -0.20690 0.06758 0.00103 -0.00002 -0.00048 18 1PX 0.31196 0.27174 0.00153 0.00002 0.00066 19 1PY 0.07769 -0.20521 0.00050 -0.00004 -0.00060 20 1PZ -0.00896 -0.00778 -0.00005 0.00007 -0.00005 21 6 C 1S -0.28351 -0.00436 -0.00352 -0.00012 -0.00425 22 1PX -0.02470 0.00056 0.00037 -0.00030 -0.00573 23 1PY -0.15919 0.33622 0.00233 0.00005 0.00167 24 1PZ 0.00044 -0.00003 0.00003 -0.00092 0.00027 25 7 C 1S 0.02346 0.17202 0.08313 -0.00173 -0.01547 26 1PX -0.00368 -0.01249 0.05998 0.00158 0.01337 27 1PY -0.01356 0.09266 -0.08221 0.00198 0.04606 28 1PZ -0.00063 -0.00362 0.00355 -0.04343 0.00162 29 8 C 1S -0.02346 -0.17201 -0.08313 0.00173 -0.01547 30 1PX 0.00368 0.01249 -0.05998 -0.00158 0.01337 31 1PY -0.01356 0.09266 -0.08221 0.00198 -0.04606 32 1PZ 0.00063 0.00362 -0.00355 0.04343 0.00162 33 9 H 1S -0.32463 0.26979 -0.00162 0.00000 0.00053 34 10 H 1S -0.33602 -0.23643 -0.00004 -0.00001 0.00048 35 11 H 1S 0.33602 0.23644 0.00004 0.00001 0.00048 36 12 H 1S 0.32464 -0.26979 0.00162 0.00000 0.00053 37 13 H 1S -0.01296 -0.13891 -0.01016 -0.01411 -0.00388 38 14 H 1S 0.01296 0.13891 0.01016 0.01411 -0.00388 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02797 40 1PX 0.00000 0.00000 0.00000 0.00000 -0.01588 41 1PY -0.01769 -0.04726 -0.04414 0.00168 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 43 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63029 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.13566 45 1D-1 -0.00135 -0.00216 0.09137 0.97922 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.73719 47 1D-2 -0.01427 -0.02146 0.97188 -0.09169 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.02339 49 1PX 0.00000 0.00000 0.00000 0.00000 -0.12810 50 1PY 0.00621 0.01825 -0.07082 -0.11742 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00798 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.02382 53 1PX 0.00000 0.00000 0.00000 0.00000 -0.12801 54 1PY 0.00611 0.01786 -0.06549 0.11989 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00909 56 18 H 1S -0.01236 -0.14032 -0.00983 0.01277 -0.00693 57 19 H 1S 0.01236 0.14032 0.00983 -0.01277 -0.00693 56 57 V V Eigenvalues -- 0.34530 0.36200 1 1 C 1S 0.00703 -0.00035 2 1PX -0.00493 0.00042 3 1PY 0.00614 -0.00041 4 1PZ -0.00057 -0.00077 5 2 C 1S 0.00703 -0.00035 6 1PX -0.00493 0.00042 7 1PY -0.00614 0.00041 8 1PZ -0.00057 -0.00077 9 3 C 1S -0.00329 0.00024 10 1PX -0.00276 0.00021 11 1PY -0.00244 0.00014 12 1PZ 0.00022 -0.00001 13 4 C 1S 0.00022 0.00000 14 1PX 0.00065 -0.00003 15 1PY -0.00002 0.00000 16 1PZ -0.00005 0.00000 17 5 C 1S 0.00022 0.00000 18 1PX 0.00065 -0.00003 19 1PY 0.00002 0.00000 20 1PZ -0.00005 0.00000 21 6 C 1S -0.00329 0.00024 22 1PX -0.00276 0.00021 23 1PY 0.00244 -0.00014 24 1PZ 0.00022 -0.00001 25 7 C 1S 0.04939 0.00022 26 1PX 0.05764 -0.00061 27 1PY -0.02282 -0.00002 28 1PZ 0.00383 0.01639 29 8 C 1S 0.04939 0.00022 30 1PX 0.05764 -0.00061 31 1PY 0.02282 0.00002 32 1PZ 0.00383 0.01639 33 9 H 1S 0.00084 -0.00002 34 10 H 1S 0.00007 -0.00001 35 11 H 1S 0.00007 -0.00001 36 12 H 1S 0.00084 -0.00002 37 13 H 1S -0.01237 0.00879 38 14 H 1S -0.01237 0.00879 39 15 S 1S 0.08006 0.00062 40 1PX 0.14400 -0.01557 41 1PY 0.00000 0.00000 42 1PZ 0.00994 0.23405 43 1D 0 0.68834 0.11841 44 1D+1 -0.04430 0.90165 45 1D-1 0.00000 0.00000 46 1D+2 0.64447 -0.06490 47 1D-2 0.00000 0.00000 48 16 O 1S -0.07051 -0.09885 49 1PX 0.09138 0.05648 50 1PY 0.00000 0.00000 51 1PZ 0.14295 0.20996 52 17 O 1S -0.07114 0.09780 53 1PX 0.11127 -0.08416 54 1PY 0.00000 0.00000 55 1PZ -0.13005 0.19809 56 18 H 1S -0.01324 -0.00860 57 19 H 1S -0.01324 -0.00860 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08290 2 1PX -0.01709 0.92104 3 1PY -0.01210 -0.03199 0.94874 4 1PZ -0.00014 0.00216 0.00026 1.00442 5 2 C 1S 0.29161 -0.00098 -0.48812 -0.00126 1.08290 6 1PX -0.00098 0.10086 -0.00300 0.01116 -0.01709 7 1PY 0.48812 0.00300 -0.63619 0.00029 0.01210 8 1PZ -0.00126 0.01116 -0.00029 0.62509 -0.00014 9 3 C 1S -0.00858 -0.00234 0.00734 0.00034 0.30570 10 1PX -0.01625 -0.00131 0.01845 0.00078 0.44485 11 1PY -0.02105 -0.01783 0.02028 0.00054 0.25570 12 1PZ 0.00056 0.00034 -0.00052 0.00653 -0.01280 13 4 C 1S -0.02575 0.01349 0.00752 -0.00057 -0.00485 14 1PX -0.01400 0.00110 0.01465 -0.01002 -0.02196 15 1PY -0.00884 0.01441 -0.01586 -0.00022 0.00218 16 1PZ 0.00089 -0.00722 0.00015 -0.33082 0.00066 17 5 C 1S -0.00485 -0.00222 -0.00433 0.00002 -0.02575 18 1PX -0.02196 0.00327 -0.02748 -0.00002 -0.01400 19 1PY -0.00218 0.00580 0.00335 -0.00010 0.00884 20 1PZ 0.00066 -0.00049 0.00089 -0.00921 0.00089 21 6 C 1S 0.30570 -0.40689 0.24913 0.01019 -0.00858 22 1PX 0.44485 -0.42965 0.34050 0.02875 -0.01625 23 1PY -0.25571 0.31449 -0.08258 -0.00804 0.02105 24 1PZ -0.01280 0.02730 -0.01026 0.68341 0.00056 25 7 C 1S 0.24422 0.37996 0.18918 -0.00663 -0.02304 26 1PX -0.44510 -0.54476 -0.34102 0.01513 0.00729 27 1PY -0.20399 -0.28502 -0.05088 0.00410 0.03901 28 1PZ 0.00751 0.01210 0.00495 0.14279 -0.00070 29 8 C 1S -0.02304 -0.01244 0.01623 -0.00018 0.24422 30 1PX 0.00729 -0.00804 -0.04112 -0.00074 -0.44510 31 1PY -0.03901 -0.00550 0.02820 -0.00035 0.20399 32 1PZ -0.00070 -0.00198 0.00008 -0.04841 0.00751 33 9 H 1S 0.04645 0.00184 -0.06314 -0.00002 -0.01089 34 10 H 1S 0.00657 -0.00720 -0.00403 0.00033 0.04760 35 11 H 1S 0.04760 -0.04885 0.03378 0.00093 0.00657 36 12 H 1S -0.01089 0.02610 0.00149 -0.00057 0.04645 37 13 H 1S 0.01200 0.01376 0.01672 -0.03226 0.02209 38 14 H 1S 0.02209 0.00206 -0.02707 0.05771 0.01200 39 15 S 1S -0.02050 -0.00979 0.01755 -0.00241 -0.02050 40 1PX -0.01686 -0.04447 -0.01049 -0.00096 -0.01686 41 1PY 0.00751 -0.00562 -0.01861 0.00356 -0.00751 42 1PZ 0.00131 0.00057 -0.00088 0.00845 0.00131 43 1D 0 0.01006 0.00643 -0.00059 0.00025 0.01006 44 1D+1 -0.00157 -0.00115 0.00043 -0.00478 -0.00157 45 1D-1 0.00012 0.00060 0.00098 0.00348 -0.00012 46 1D+2 0.02003 0.03281 0.00864 0.00070 0.02003 47 1D-2 -0.00803 -0.01064 0.00697 -0.00161 0.00803 48 16 O 1S 0.00584 0.00877 0.00083 -0.00177 0.00584 49 1PX 0.00037 0.00517 0.00594 0.00320 0.00037 50 1PY 0.00436 0.00762 0.01201 -0.00761 -0.00436 51 1PZ -0.02398 -0.02649 -0.00074 0.00105 -0.02398 52 17 O 1S 0.00736 0.01066 0.00116 0.00229 0.00736 53 1PX -0.00724 -0.00328 0.00385 -0.00448 -0.00724 54 1PY 0.00578 0.00947 0.01296 0.00280 -0.00578 55 1PZ 0.02478 0.02827 0.00174 0.00219 0.02478 56 18 H 1S 0.01193 0.01465 0.01847 0.02910 0.02569 57 19 H 1S 0.02569 0.00025 -0.03071 -0.05404 0.01193 6 7 8 9 10 6 1PX 0.92104 7 1PY 0.03199 0.94874 8 1PZ 0.00216 -0.00026 1.00442 9 3 C 1S -0.40689 -0.24913 0.01019 1.10634 10 1PX -0.42965 -0.34050 0.02875 -0.00702 0.97276 11 1PY -0.31449 -0.08258 0.00804 -0.07239 -0.00310 12 1PZ 0.02730 0.01026 0.68341 0.00027 0.00164 13 4 C 1S -0.00222 0.00433 0.00002 0.28967 -0.41725 14 1PX 0.00327 0.02748 -0.00002 0.43063 -0.45358 15 1PY -0.00580 0.00335 0.00010 -0.24168 0.32709 16 1PZ -0.00049 -0.00089 -0.00921 -0.01233 0.03078 17 5 C 1S 0.01349 -0.00752 -0.00057 0.00134 0.00154 18 1PX 0.00110 -0.01465 -0.01002 -0.00971 0.01019 19 1PY -0.01441 -0.01586 0.00022 0.00706 -0.02353 20 1PZ -0.00722 -0.00015 -0.33082 0.00010 -0.00069 21 6 C 1S -0.00234 -0.00734 0.00034 -0.02084 0.00643 22 1PX -0.00131 -0.01845 0.00078 0.00643 -0.01778 23 1PY 0.01783 0.02028 -0.00054 0.01483 -0.00423 24 1PZ 0.00034 0.00052 0.00653 -0.00023 -0.00848 25 7 C 1S -0.01244 -0.01623 -0.00018 0.01852 0.02506 26 1PX -0.00804 0.04112 -0.00074 -0.03565 -0.04752 27 1PY 0.00551 0.02820 0.00035 -0.01371 -0.01865 28 1PZ -0.00198 -0.00008 -0.04841 0.00027 0.00022 29 8 C 1S 0.37996 -0.18918 -0.00663 -0.01380 -0.01583 30 1PX -0.54476 0.34102 0.01513 0.03073 0.03625 31 1PY 0.28502 -0.05088 -0.00410 0.01162 -0.00582 32 1PZ 0.01210 -0.00495 0.14280 -0.00108 -0.00223 33 9 H 1S 0.02610 -0.00149 -0.00057 0.57094 -0.00494 34 10 H 1S -0.04885 -0.03378 0.00093 -0.01918 0.01376 35 11 H 1S -0.00720 0.00403 0.00033 0.04498 -0.05361 36 12 H 1S 0.00184 0.06314 -0.00002 0.00841 -0.00049 37 13 H 1S 0.00206 0.02707 0.05771 -0.00033 -0.00030 38 14 H 1S 0.01376 -0.01672 -0.03226 -0.00139 0.00139 39 15 S 1S -0.00979 -0.01755 -0.00241 0.02487 0.03070 40 1PX -0.04447 0.01049 -0.00096 -0.01697 -0.01548 41 1PY 0.00562 -0.01861 -0.00356 -0.01959 -0.02352 42 1PZ 0.00057 0.00088 0.00845 -0.00163 -0.00192 43 1D 0 0.00643 0.00059 0.00025 -0.00740 -0.00853 44 1D+1 -0.00115 -0.00043 -0.00478 0.00109 0.00129 45 1D-1 -0.00060 0.00098 -0.00348 0.00067 0.00077 46 1D+2 0.03281 -0.00864 0.00070 -0.00362 -0.00625 47 1D-2 0.01064 0.00697 0.00161 0.00513 0.00402 48 16 O 1S 0.00877 -0.00083 -0.00177 -0.00058 -0.00132 49 1PX 0.00517 -0.00594 0.00320 0.00674 0.00763 50 1PY -0.00762 0.01201 0.00761 0.00781 0.00928 51 1PZ -0.02649 0.00074 0.00105 0.00955 0.01236 52 17 O 1S 0.01066 -0.00116 0.00229 -0.00086 -0.00177 53 1PX -0.00328 -0.00385 -0.00448 0.00888 0.01034 54 1PY -0.00947 0.01296 -0.00280 0.00817 0.00977 55 1PZ 0.02827 -0.00174 0.00219 -0.00858 -0.01129 56 18 H 1S 0.00025 0.03071 -0.05404 -0.00071 -0.00112 57 19 H 1S 0.01465 -0.01847 0.02910 -0.00404 -0.00453 11 12 13 14 15 11 1PY 1.07359 12 1PZ 0.00010 1.01684 13 4 C 1S 0.25488 0.01119 1.10576 14 1PX 0.32395 0.03035 -0.06379 1.03956 15 1PY -0.09055 -0.00875 -0.03275 0.04363 0.99563 16 1PZ -0.00918 0.64450 0.00173 -0.00114 -0.00122 17 5 C 1S -0.01148 -0.00005 0.29249 0.01028 0.49348 18 1PX 0.00717 -0.00038 0.01028 0.10409 -0.00063 19 1PY 0.01928 0.00056 -0.49348 0.00063 -0.64294 20 1PZ -0.00018 -0.00003 -0.00017 0.01706 -0.00009 21 6 C 1S -0.01483 -0.00023 0.00134 -0.00971 -0.00706 22 1PX 0.00423 -0.00848 0.00154 0.01019 0.02353 23 1PY 0.00852 0.00030 0.01148 -0.00717 0.01928 24 1PZ -0.00030 -0.32412 -0.00005 -0.00038 -0.00056 25 7 C 1S 0.01732 -0.00033 0.00406 0.00182 -0.00036 26 1PX -0.02904 0.00141 -0.00908 -0.00328 -0.00094 27 1PY -0.01181 0.00010 -0.00443 -0.00212 -0.00024 28 1PZ 0.00034 -0.00896 0.00008 0.00109 -0.00008 29 8 C 1S 0.00831 0.00000 0.02322 0.03281 -0.01609 30 1PX 0.01489 -0.00229 -0.03877 -0.05228 0.02864 31 1PY 0.00408 -0.00010 0.01160 0.01875 -0.00884 32 1PZ 0.00031 -0.05554 0.00079 0.00073 -0.00059 33 9 H 1S -0.79649 0.00041 -0.01618 -0.01575 0.00649 34 10 H 1S -0.01304 -0.00008 0.57047 -0.69102 -0.39921 35 11 H 1S 0.03489 0.00146 -0.01895 -0.00421 -0.01882 36 12 H 1S 0.00368 0.00005 0.04320 0.00209 0.06263 37 13 H 1S -0.00084 0.00446 -0.00098 -0.00241 0.00012 38 14 H 1S 0.00104 0.06001 0.00250 0.00380 -0.00134 39 15 S 1S 0.01433 -0.00392 -0.00403 -0.00633 0.00130 40 1PX -0.00976 0.00214 -0.00040 -0.00082 0.00047 41 1PY -0.00893 0.00351 0.00305 0.00622 -0.00310 42 1PZ -0.00080 -0.00402 0.00025 0.00038 -0.00011 43 1D 0 -0.00397 0.00170 0.00170 0.00229 -0.00077 44 1D+1 0.00053 0.00210 -0.00023 -0.00033 0.00012 45 1D-1 0.00026 0.00207 -0.00013 -0.00016 0.00012 46 1D+2 -0.00218 0.00092 0.00299 0.00405 -0.00131 47 1D-2 0.00190 -0.00098 -0.00056 -0.00052 0.00053 48 16 O 1S -0.00029 0.00130 0.00068 0.00104 -0.00031 49 1PX 0.00387 -0.00215 -0.00062 -0.00090 0.00013 50 1PY 0.00438 -0.00316 -0.00145 -0.00278 0.00171 51 1PZ 0.00543 -0.00256 -0.00351 -0.00499 0.00158 52 17 O 1S -0.00039 -0.00090 0.00085 0.00129 -0.00040 53 1PX 0.00502 0.00025 -0.00164 -0.00228 0.00064 54 1PY 0.00461 0.00028 -0.00157 -0.00286 0.00185 55 1PZ -0.00481 0.00174 0.00350 0.00495 -0.00161 56 18 H 1S -0.00133 -0.00449 -0.00091 -0.00021 0.00032 57 19 H 1S -0.00150 -0.05544 0.00298 0.00441 -0.00151 16 17 18 19 20 16 1PZ 0.99627 17 5 C 1S -0.00017 1.10576 18 1PX 0.01706 -0.06379 1.03956 19 1PY 0.00009 0.03275 -0.04363 0.99563 20 1PZ 0.68470 0.00173 -0.00114 0.00122 0.99627 21 6 C 1S 0.00010 0.28967 0.43063 0.24168 -0.01233 22 1PX -0.00069 -0.41725 -0.45358 -0.32709 0.03078 23 1PY 0.00018 -0.25488 -0.32395 -0.09055 0.00918 24 1PZ -0.00003 0.01119 0.03035 0.00875 0.64450 25 7 C 1S 0.00019 0.02322 0.03281 0.01609 -0.00161 26 1PX 0.00078 -0.03877 -0.05228 -0.02864 0.00124 27 1PY -0.00008 -0.01160 -0.01875 -0.00884 0.00103 28 1PZ 0.03596 0.00079 0.00073 0.00059 -0.01098 29 8 C 1S -0.00161 0.00406 0.00182 0.00036 0.00019 30 1PX 0.00124 -0.00908 -0.00328 0.00094 0.00078 31 1PY -0.00103 0.00443 0.00212 -0.00024 0.00008 32 1PZ -0.01098 0.00008 0.00109 0.00008 0.03596 33 9 H 1S 0.00052 0.04320 0.00209 -0.06263 -0.00017 34 10 H 1S 0.01991 -0.01895 -0.00421 0.01882 0.00009 35 11 H 1S 0.00009 0.57047 -0.69102 0.39921 0.01991 36 12 H 1S -0.00017 -0.01618 -0.01575 -0.00649 0.00052 37 13 H 1S -0.03926 0.00250 0.00380 0.00134 0.00065 38 14 H 1S 0.00065 -0.00098 -0.00241 -0.00012 -0.03926 39 15 S 1S 0.00231 -0.00403 -0.00633 -0.00130 0.00231 40 1PX -0.00069 -0.00040 -0.00082 -0.00047 -0.00069 41 1PY 0.00162 -0.00305 -0.00622 -0.00310 -0.00162 42 1PZ 0.00077 0.00025 0.00038 0.00011 0.00077 43 1D 0 -0.00086 0.00170 0.00229 0.00077 -0.00086 44 1D+1 -0.00020 -0.00023 -0.00033 -0.00012 -0.00020 45 1D-1 0.00137 0.00013 0.00016 0.00012 -0.00137 46 1D+2 -0.00068 0.00299 0.00405 0.00131 -0.00068 47 1D-2 -0.00067 0.00056 0.00052 0.00053 0.00067 48 16 O 1S -0.00047 0.00068 0.00104 0.00031 -0.00047 49 1PX 0.00059 -0.00062 -0.00090 -0.00013 0.00059 50 1PY -0.00315 0.00145 0.00278 0.00171 0.00315 51 1PZ 0.00131 -0.00351 -0.00499 -0.00158 0.00131 52 17 O 1S 0.00009 0.00085 0.00129 0.00040 0.00009 53 1PX 0.00051 -0.00164 -0.00228 -0.00064 0.00051 54 1PY 0.00122 0.00157 0.00286 0.00185 -0.00122 55 1PZ -0.00137 0.00350 0.00495 0.00161 -0.00137 56 18 H 1S 0.03671 0.00298 0.00441 0.00151 -0.00053 57 19 H 1S -0.00053 -0.00091 -0.00021 -0.00032 0.03671 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX -0.00702 0.97276 23 1PY 0.07239 0.00310 1.07359 24 1PZ 0.00027 0.00164 -0.00010 1.01684 25 7 C 1S -0.01380 -0.01583 -0.00831 0.00000 1.14665 26 1PX 0.03073 0.03625 -0.01489 -0.00229 0.09446 27 1PY -0.01162 0.00582 0.00408 0.00010 -0.03330 28 1PZ -0.00108 -0.00223 -0.00031 -0.05554 0.00208 29 8 C 1S 0.01852 0.02506 -0.01732 -0.00033 -0.04347 30 1PX -0.03565 -0.04752 0.02904 0.00141 -0.03070 31 1PY 0.01371 0.01865 -0.01181 -0.00010 -0.06908 32 1PZ 0.00027 0.00022 -0.00034 -0.00896 -0.00256 33 9 H 1S 0.00841 -0.00049 -0.00368 0.00005 -0.00779 34 10 H 1S 0.04498 -0.05361 -0.03489 0.00146 0.00528 35 11 H 1S -0.01918 0.01376 0.01304 -0.00008 -0.00716 36 12 H 1S 0.57094 -0.00494 0.79649 0.00041 -0.01148 37 13 H 1S -0.00139 0.00139 -0.00104 0.06001 0.50264 38 14 H 1S -0.00033 -0.00030 0.00084 0.00446 0.01399 39 15 S 1S 0.02487 0.03070 -0.01433 -0.00392 0.20134 40 1PX -0.01697 -0.01548 0.00976 0.00214 -0.21803 41 1PY 0.01959 0.02352 -0.00893 -0.00351 0.28049 42 1PZ -0.00163 -0.00192 0.00080 -0.00402 -0.01588 43 1D 0 -0.00740 -0.00853 0.00397 0.00170 -0.07059 44 1D+1 0.00109 0.00129 -0.00053 0.00210 0.00816 45 1D-1 -0.00067 -0.00077 0.00026 -0.00207 -0.00714 46 1D+2 -0.00362 -0.00625 0.00218 0.00092 -0.01206 47 1D-2 -0.00513 -0.00402 0.00190 0.00098 -0.09741 48 16 O 1S -0.00058 -0.00132 0.00029 0.00130 0.00245 49 1PX 0.00674 0.00763 -0.00387 -0.00215 0.07143 50 1PY -0.00781 -0.00928 0.00438 0.00316 -0.08213 51 1PZ 0.00955 0.01236 -0.00543 -0.00256 0.04990 52 17 O 1S -0.00086 -0.00177 0.00039 -0.00090 0.00222 53 1PX 0.00888 0.01034 -0.00502 0.00025 0.07886 54 1PY -0.00817 -0.00977 0.00461 -0.00028 -0.08232 55 1PZ -0.00858 -0.01129 0.00481 0.00174 -0.03894 56 18 H 1S -0.00404 -0.00453 0.00150 -0.05544 0.50237 57 19 H 1S -0.00071 -0.00112 0.00133 -0.00449 0.01706 26 27 28 29 30 26 1PX 1.15810 27 1PY -0.07500 1.23319 28 1PZ 0.00278 0.00197 1.25891 29 8 C 1S -0.03070 0.06908 -0.00256 1.14665 30 1PX -0.07625 0.07524 -0.00277 0.09446 1.15810 31 1PY -0.07524 0.10806 -0.00568 0.03330 0.07500 32 1PZ -0.00277 0.00568 0.00016 0.00209 0.00278 33 9 H 1S 0.01278 0.00874 -0.00019 -0.01148 0.01807 34 10 H 1S -0.00935 -0.00298 0.00016 -0.00716 0.01452 35 11 H 1S 0.01452 0.00382 -0.00023 0.00528 -0.00935 36 12 H 1S 0.01807 0.00914 -0.00049 -0.00779 0.01278 37 13 H 1S 0.10491 0.43092 -0.69051 0.01399 0.01525 38 14 H 1S 0.01525 -0.01671 0.00086 0.50264 0.10491 39 15 S 1S 0.28789 -0.31839 0.02022 0.20134 0.28789 40 1PX -0.18203 0.30256 -0.01850 -0.21803 -0.18203 41 1PY 0.34651 -0.29291 0.02366 -0.28049 -0.34651 42 1PZ -0.01975 0.02261 0.09892 -0.01587 -0.01975 43 1D 0 -0.09385 0.09407 -0.01292 -0.07059 -0.09385 44 1D+1 0.01148 -0.01326 -0.04817 0.00816 0.01148 45 1D-1 -0.01012 0.00974 0.03495 0.00714 0.01012 46 1D+2 -0.04908 -0.01488 -0.00094 -0.01206 -0.04908 47 1D-2 -0.10577 0.13062 -0.00914 0.09741 0.10577 48 16 O 1S -0.00465 -0.00537 -0.01961 0.00245 -0.00465 49 1PX 0.07994 -0.09031 0.02554 0.07143 0.07994 50 1PY -0.08612 0.07645 -0.00870 0.08213 0.08612 51 1PZ 0.08502 -0.07858 0.02201 0.04990 0.08502 52 17 O 1S -0.00682 -0.00479 0.01853 0.00222 -0.00682 53 1PX 0.09276 -0.10157 -0.01748 0.07886 0.09276 54 1PY -0.08505 0.07771 -0.00271 0.08232 0.08505 55 1PZ -0.07406 0.06518 0.00602 -0.03894 -0.07406 56 18 H 1S 0.09429 0.50446 0.64137 0.01705 0.01868 57 19 H 1S 0.01868 -0.02027 0.00117 0.50237 0.09429 31 32 33 34 35 31 1PY 1.23319 32 1PZ -0.00197 1.25891 33 9 H 1S -0.00914 -0.00049 0.84248 34 10 H 1S -0.00382 -0.00023 -0.01294 0.84886 35 11 H 1S 0.00298 0.00016 -0.01252 -0.01278 0.84886 36 12 H 1S -0.00874 -0.00019 0.01016 -0.01252 -0.01294 37 13 H 1S 0.01671 0.00086 0.00349 0.00087 -0.00076 38 14 H 1S -0.43092 -0.69051 0.00590 -0.00076 0.00087 39 15 S 1S 0.31839 0.02022 -0.00153 0.00444 0.00444 40 1PX -0.30256 -0.01850 0.00137 -0.00179 -0.00179 41 1PY -0.29291 -0.02366 -0.00368 -0.00445 0.00445 42 1PZ -0.02260 0.09893 0.00002 -0.00025 -0.00025 43 1D 0 -0.09407 -0.01292 -0.00001 -0.00131 -0.00131 44 1D+1 0.01326 -0.04817 -0.00001 0.00018 0.00018 45 1D-1 0.00974 -0.03495 0.00015 0.00014 -0.00014 46 1D+2 0.01488 -0.00094 -0.00100 -0.00124 -0.00124 47 1D-2 0.13062 0.00914 0.00144 0.00065 -0.00065 48 16 O 1S 0.00537 -0.01961 -0.00012 -0.00027 -0.00027 49 1PX 0.09031 0.02554 -0.00057 0.00114 0.00114 50 1PY 0.07645 0.00870 0.00153 0.00202 -0.00202 51 1PZ 0.07858 0.02201 0.00002 0.00215 0.00215 52 17 O 1S 0.00479 0.01853 -0.00017 -0.00034 -0.00034 53 1PX 0.10157 -0.01748 -0.00036 0.00163 0.00163 54 1PY 0.07771 0.00271 0.00156 0.00213 -0.00213 55 1PZ -0.06518 0.00602 -0.00013 -0.00199 -0.00199 56 18 H 1S 0.02027 0.00117 0.00408 0.00084 -0.00127 57 19 H 1S -0.50446 0.64137 0.00746 -0.00127 0.00084 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00590 0.77291 38 14 H 1S 0.00349 0.00401 0.77291 39 15 S 1S -0.00153 -0.00069 -0.00069 1.21581 40 1PX 0.00137 0.00369 0.00369 -0.02474 0.65763 41 1PY 0.00368 0.02913 -0.02913 0.00000 0.00000 42 1PZ 0.00002 -0.04365 -0.04365 -0.00219 0.00173 43 1D 0 -0.00001 0.00603 0.00603 0.01386 0.06914 44 1D+1 -0.00001 0.02682 0.02682 -0.00050 -0.01289 45 1D-1 -0.00015 -0.01903 0.01903 0.00000 0.00000 46 1D+2 -0.00100 -0.01470 -0.01470 0.01285 0.06580 47 1D-2 -0.00144 0.00397 -0.00397 0.00000 0.00000 48 16 O 1S -0.00012 0.01401 0.01401 0.11022 0.16943 49 1PX -0.00057 -0.03401 -0.03401 -0.18966 0.18551 50 1PY -0.00153 -0.00287 0.00287 0.00000 0.00000 51 1PZ 0.00002 -0.01870 -0.01870 -0.44780 -0.41877 52 17 O 1S -0.00017 -0.00732 -0.00732 0.11015 0.21426 53 1PX -0.00036 0.01698 0.01698 -0.25167 0.05454 54 1PY -0.00156 -0.00913 0.00913 0.00000 0.00000 55 1PZ -0.00013 -0.00611 -0.00611 0.41538 0.48411 56 18 H 1S 0.00746 0.06170 0.00031 0.00070 0.00303 57 19 H 1S 0.00408 0.00031 0.06170 0.00070 0.00303 41 42 43 44 45 41 1PY 0.67443 42 1PZ 0.00000 0.63898 43 1D 0 0.00000 0.02027 0.12770 44 1D+1 0.00000 0.11969 -0.00491 0.09456 45 1D-1 -0.00384 0.00000 0.00000 0.00000 0.05877 46 1D+2 0.00000 -0.00408 -0.00705 -0.00482 0.00000 47 1D-2 -0.05239 0.00000 0.00000 0.00000 0.00122 48 16 O 1S 0.00000 0.32418 0.07716 0.05481 0.00000 49 1PX 0.00000 -0.41415 -0.28521 0.11528 0.00000 50 1PY 0.39656 0.00000 0.00000 0.00000 0.24664 51 1PZ 0.00000 -0.39912 -0.06422 -0.26010 0.00000 52 17 O 1S 0.00000 -0.29625 0.06154 -0.06981 0.00000 53 1PX 0.00000 0.47909 -0.30032 0.00453 0.00000 54 1PY 0.39602 0.00000 0.00000 0.00000 -0.22107 55 1PZ 0.00000 -0.26933 -0.04390 -0.26164 0.00000 56 18 H 1S 0.03258 0.04049 -0.00270 -0.02685 0.01815 57 19 H 1S -0.03258 0.04049 -0.00270 -0.02685 -0.01815 46 47 48 49 50 46 1D+2 0.01450 47 1D-2 0.00000 0.07352 48 16 O 1S 0.01276 0.00000 1.87843 49 1PX 0.04843 0.00000 0.11171 1.75232 50 1PY 0.00000 0.15946 0.00000 0.00000 1.83924 51 1PZ -0.04141 0.00000 0.22616 -0.17309 0.00000 52 17 O 1S 0.02167 0.00000 0.02933 -0.07970 0.00000 53 1PX 0.04735 0.00000 -0.07449 0.02792 0.00000 54 1PY 0.00000 0.19288 0.00000 0.00000 -0.10388 55 1PZ 0.08652 0.00000 -0.04048 -0.04276 0.00000 56 18 H 1S -0.01614 0.00285 -0.00749 0.01445 -0.01032 57 19 H 1S -0.01614 -0.00285 -0.00749 0.01445 0.01032 51 52 53 54 55 51 1PZ 1.45297 52 17 O 1S 0.02969 1.87854 53 1PX 0.00868 0.14282 1.69786 54 1PY 0.00000 0.00000 0.00000 1.83961 55 1PZ 0.25923 -0.20774 0.20872 0.00000 1.50900 56 18 H 1S 0.01016 0.01193 -0.03332 -0.00604 0.00978 57 19 H 1S 0.01016 0.01193 -0.03332 0.00604 0.00978 56 57 56 18 H 1S 0.77312 57 19 H 1S 0.00315 0.77312 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08290 2 1PX 0.00000 0.92104 3 1PY 0.00000 0.00000 0.94874 4 1PZ 0.00000 0.00000 0.00000 1.00442 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08290 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92104 7 1PY 0.00000 0.94874 8 1PZ 0.00000 0.00000 1.00442 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97276 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07359 12 1PZ 0.00000 1.01684 13 4 C 1S 0.00000 0.00000 1.10576 14 1PX 0.00000 0.00000 0.00000 1.03956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99627 17 5 C 1S 0.00000 1.10576 18 1PX 0.00000 0.00000 1.03956 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99627 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97276 23 1PY 0.00000 0.00000 1.07359 24 1PZ 0.00000 0.00000 0.00000 1.01684 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.14665 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.15810 27 1PY 0.00000 1.23319 28 1PZ 0.00000 0.00000 1.25891 29 8 C 1S 0.00000 0.00000 0.00000 1.14665 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15810 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23319 32 1PZ 0.00000 1.25891 33 9 H 1S 0.00000 0.00000 0.84248 34 10 H 1S 0.00000 0.00000 0.00000 0.84886 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00000 0.77291 38 14 H 1S 0.00000 0.00000 0.77291 39 15 S 1S 0.00000 0.00000 0.00000 1.21581 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65763 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67443 42 1PZ 0.00000 0.63898 43 1D 0 0.00000 0.00000 0.12770 44 1D+1 0.00000 0.00000 0.00000 0.09456 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05877 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01450 47 1D-2 0.00000 0.07352 48 16 O 1S 0.00000 0.00000 1.87843 49 1PX 0.00000 0.00000 0.00000 1.75232 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83924 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.45297 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.69786 54 1PY 0.00000 0.00000 0.00000 1.83961 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50900 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 0.77312 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 C 1S 1.08290 2 1PX 0.92104 3 1PY 0.94874 4 1PZ 1.00442 5 2 C 1S 1.08290 6 1PX 0.92104 7 1PY 0.94874 8 1PZ 1.00442 9 3 C 1S 1.10634 10 1PX 0.97276 11 1PY 1.07359 12 1PZ 1.01684 13 4 C 1S 1.10576 14 1PX 1.03956 15 1PY 0.99563 16 1PZ 0.99627 17 5 C 1S 1.10576 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10634 22 1PX 0.97276 23 1PY 1.07359 24 1PZ 1.01684 25 7 C 1S 1.14665 26 1PX 1.15810 27 1PY 1.23319 28 1PZ 1.25891 29 8 C 1S 1.14665 30 1PX 1.15810 31 1PY 1.23319 32 1PZ 1.25891 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 H 1S 0.77291 38 14 H 1S 0.77291 39 15 S 1S 1.21581 40 1PX 0.65763 41 1PY 0.67443 42 1PZ 0.63898 43 1D 0 0.12770 44 1D+1 0.09456 45 1D-1 0.05877 46 1D+2 0.01450 47 1D-2 0.07352 48 16 O 1S 1.87843 49 1PX 1.75232 50 1PY 1.83924 51 1PZ 1.45297 52 17 O 1S 1.87854 53 1PX 1.69786 54 1PY 1.83961 55 1PZ 1.50900 56 18 H 1S 0.77312 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772911 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555893 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922953 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925010 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227089 14 H 0.227090 15 S 2.444107 16 O -0.922953 17 O -0.925010 18 H 0.226877 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342891 8 C -0.342891 15 S 2.444107 16 O -0.922953 17 O -0.925010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5604 Y= 0.0000 Z= -0.3729 Tot= 5.5729 N-N= 3.409837882698D+02 E-N=-6.098103843102D+02 KE=-3.445683963247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044729 -0.846987 4 O -1.031744 -0.985556 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778413 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585307 13 O -0.597407 -0.539529 14 O -0.593633 -0.529920 15 O -0.556135 -0.501878 16 O -0.548190 -0.540668 17 O -0.538973 -0.473413 18 O -0.533918 -0.487206 19 O -0.524230 -0.427022 20 O -0.521828 -0.403971 21 O -0.480342 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285196 32 V 0.024056 -0.191624 33 V 0.076940 -0.243477 34 V 0.096720 -0.192264 35 V 0.107110 -0.157518 36 V 0.122376 -0.172550 37 V 0.133451 -0.123816 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193612 41 V 0.162860 -0.175439 42 V 0.164782 -0.184142 43 V 0.169659 -0.269854 44 V 0.172231 -0.201027 45 V 0.177296 -0.211914 46 V 0.187954 -0.248219 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211547 -0.229000 52 V 0.214973 -0.200603 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111734 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683963247D+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 -0.000019958 0.000011207 0.000079066 2 6 -0.000020647 -0.000011161 0.000078847 3 6 -0.000004642 0.000017610 -0.000021489 4 6 0.000015699 -0.000008140 -0.000128369 5 6 0.000016356 0.000008081 -0.000128256 6 6 -0.000005618 -0.000018029 -0.000021646 7 6 -0.000007000 0.000009779 0.000166773 8 6 -0.000006921 -0.000010486 0.000166790 9 1 -0.000000438 0.000002068 -0.000001894 10 1 0.000012193 0.000003455 -0.000017473 11 1 0.000012036 -0.000003284 -0.000017484 12 1 -0.000000384 -0.000001581 -0.000001908 13 1 -0.000006096 -0.000006447 0.000042860 14 1 -0.000006127 0.000006410 0.000042923 15 16 0.000051580 0.000000542 0.000025420 16 8 0.000230852 -0.000000061 -0.000165010 17 8 -0.000254337 -0.000000076 -0.000101236 18 1 -0.000003259 -0.000027151 0.000001125 19 1 -0.000003290 0.000027263 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254337 RMS 0.000068789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242587 RMS 0.000078990 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34995 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.22394086D-05 EMin= 7.03091366D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029490 RMS(Int)= 0.00005661 Iteration 2 RMS(Cart)= 0.00007289 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A6 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A22 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A25 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A26 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A28 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A31 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00011 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13316 -0.00010 0.00000 -0.00504 -0.00504 -3.13820 D3 3.13316 0.00010 0.00000 0.00504 0.00504 3.13820 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D6 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D7 -3.13039 -0.00018 0.00000 -0.00848 -0.00848 -3.13886 D8 0.00894 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D9 2.06928 -0.00003 0.00000 0.00667 0.00667 2.07595 D10 -0.05978 0.00010 0.00000 0.00981 0.00981 -0.04997 D11 -2.18947 -0.00004 0.00000 0.00644 0.00644 -2.18302 D12 -1.08116 0.00007 0.00000 0.01196 0.01196 -1.06920 D13 3.07296 0.00021 0.00000 0.01510 0.01510 3.08806 D14 0.94328 0.00007 0.00000 0.01173 0.01173 0.95501 D15 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D17 3.13038 0.00018 0.00000 0.00848 0.00848 3.13886 D18 -0.00894 0.00008 0.00000 0.00405 0.00405 -0.00489 D19 -2.06928 0.00003 0.00000 -0.00667 -0.00667 -2.07595 D20 0.05978 -0.00010 0.00000 -0.00981 -0.00981 0.04997 D21 2.18947 0.00004 0.00000 -0.00644 -0.00644 2.18303 D22 1.08116 -0.00007 0.00000 -0.01196 -0.01196 1.06920 D23 -3.07296 -0.00021 0.00000 -0.01510 -0.01510 -3.08806 D24 -0.94328 -0.00007 0.00000 -0.01173 -0.01173 -0.95501 D25 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D26 -3.13867 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D27 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D35 3.13867 0.00006 0.00000 0.00299 0.00299 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08284 -0.00014 0.00000 -0.01360 -0.01360 0.06924 D38 -1.90790 -0.00024 0.00000 -0.01519 -0.01518 -1.92308 D39 2.07545 -0.00024 0.00000 -0.01500 -0.01500 2.06044 D40 -2.03799 0.00003 0.00000 -0.01031 -0.01030 -2.04830 D41 2.25446 -0.00007 0.00000 -0.01189 -0.01189 2.24257 D42 -0.04538 -0.00007 0.00000 -0.01171 -0.01171 -0.05709 D43 2.20501 0.00003 0.00000 -0.01005 -0.01005 2.19496 D44 0.21427 -0.00007 0.00000 -0.01163 -0.01163 0.20264 D45 -2.08557 -0.00007 0.00000 -0.01145 -0.01145 -2.09702 D46 -0.08284 0.00014 0.00000 0.01360 0.01360 -0.06924 D47 1.90790 0.00024 0.00000 0.01519 0.01518 1.92308 D48 -2.07545 0.00024 0.00000 0.01500 0.01500 -2.06044 D49 2.03799 -0.00003 0.00000 0.01031 0.01030 2.04830 D50 -2.25446 0.00007 0.00000 0.01190 0.01189 -2.24257 D51 0.04538 0.00007 0.00000 0.01171 0.01171 0.05709 D52 -2.20501 -0.00003 0.00000 0.01005 0.01005 -2.19496 D53 -0.21427 0.00007 0.00000 0.01164 0.01163 -0.20264 D54 2.08557 0.00007 0.00000 0.01145 0.01145 2.09702 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044092 0.001800 NO RMS Displacement 0.010294 0.001200 NO Predicted change in Energy=-2.122784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743930 0.709638 -0.096740 2 6 0 -0.743923 -0.709647 -0.096723 3 6 0 -1.946411 -1.409022 -0.172611 4 6 0 -3.152635 -0.697893 -0.249962 5 6 0 -3.152642 0.697857 -0.249979 6 6 0 -1.946424 1.408999 -0.172645 7 6 0 0.599624 1.349048 -0.007371 8 6 0 0.599637 -1.349042 -0.007338 9 1 0 -1.951714 -2.497428 -0.174035 10 1 0 -4.094281 -1.242509 -0.309450 11 1 0 -4.094293 1.242461 -0.309481 12 1 0 -1.951738 2.497405 -0.174096 13 1 0 0.811320 1.974698 -0.899368 14 1 0 0.811339 -1.974713 -0.899320 15 16 0 1.748892 0.000010 0.155064 16 8 0 2.303791 0.000030 1.490665 17 8 0 2.650882 0.000001 -0.975881 18 1 0 0.660393 2.060513 0.842221 19 1 0 0.660413 -2.060485 0.842272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437300 1.393148 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437301 2.818021 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816072 8 C 2.459945 1.490627 2.552111 3.816072 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414358 10 H 3.883423 3.399131 2.158657 1.089423 2.157600 11 H 3.399131 3.883423 3.415040 2.157600 1.089423 12 H 2.158911 3.427826 3.906430 3.414357 2.164787 13 H 2.159489 3.204486 4.425248 4.824667 4.214858 14 H 3.204486 2.159489 2.907455 4.214858 4.824668 15 S 2.604062 2.604062 3.968376 4.967503 4.967503 16 O 3.508846 3.508846 4.776622 5.769702 5.769702 17 O 3.577880 3.577880 4.875007 5.890231 5.890232 18 H 2.163015 3.244612 4.456790 4.831237 4.193920 19 H 3.244612 2.163015 2.872268 4.193920 4.831237 6 7 8 9 10 6 C 0.000000 7 C 2.552111 0.000000 8 C 3.757199 2.698090 0.000000 9 H 3.906431 4.618709 2.802850 0.000000 10 H 3.415040 5.370303 4.704837 2.486716 0.000000 11 H 2.158657 4.704836 5.370304 4.312281 2.484970 12 H 1.088420 2.802850 4.618710 4.994833 4.312280 13 H 2.907455 1.109916 3.447866 5.306635 5.896045 14 H 4.425248 3.447866 1.109916 2.904089 4.994915 15 S 3.968376 1.779636 1.779636 4.476605 5.991853 16 O 4.776622 2.639725 2.639724 5.207479 6.761630 17 O 4.875007 2.639242 2.639242 5.297546 6.890950 18 H 2.872268 1.109812 3.514328 5.350766 5.902815 19 H 4.456790 3.514329 1.109812 2.836724 4.960107 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994915 2.904089 0.000000 14 H 5.896045 5.306636 3.949411 0.000000 15 S 5.991853 4.476605 2.426986 2.426986 0.000000 16 O 6.761630 5.207479 3.440791 3.440791 1.446286 17 O 6.890950 5.297547 2.699866 2.699865 1.446590 18 H 4.960107 2.836725 1.750222 4.397589 2.429544 19 H 5.902815 5.350767 4.397589 1.750222 2.429544 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 2.714190 3.393118 0.000000 19 H 2.714190 3.393118 4.120998 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 -0.698252 0.709642 -0.029660 2 6 0 -0.698252 -0.709643 -0.029660 3 6 0 -1.902890 -1.409010 -0.005308 4 6 0 -3.111365 -0.697875 0.017913 5 6 0 -3.111365 0.697875 0.017913 6 6 0 -1.902890 1.409010 -0.005308 7 6 0 0.648083 1.349045 -0.052307 8 6 0 0.648084 -1.349045 -0.052307 9 1 0 -1.908299 -2.497417 -0.006299 10 1 0 -4.054700 -1.242485 0.036921 11 1 0 -4.054700 1.242485 0.036921 12 1 0 -1.908300 2.497416 -0.006299 13 1 0 0.784882 1.974705 -0.958811 14 1 0 0.784882 -1.974706 -0.958810 15 16 0 1.806871 0.000000 0.013989 16 8 0 2.470901 0.000000 1.298826 17 8 0 2.611701 0.000000 -1.188039 18 1 0 0.779289 2.060499 0.789298 19 1 0 0.779289 -2.060499 0.789299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272464 0.6761585 0.6003138 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 340.9720501396 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001001 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578505119 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 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 0.000014439 -0.000007114 0.000132192 2 6 0.000014384 0.000007272 0.000132197 3 6 0.000018910 -0.000007813 -0.000283442 4 6 -0.000011480 -0.000008396 0.000040745 5 6 -0.000011276 0.000008319 0.000040754 6 6 0.000018817 0.000007632 -0.000283433 7 6 -0.000012166 -0.000030420 0.000072902 8 6 -0.000012238 0.000030168 0.000072875 9 1 -0.000005069 -0.000002988 0.000095254 10 1 0.000001300 0.000000246 -0.000010842 11 1 0.000001220 -0.000000200 -0.000010845 12 1 -0.000005005 0.000003087 0.000095248 13 1 0.000059565 0.000173441 -0.000015961 14 1 0.000059564 -0.000173395 -0.000015889 15 16 -0.000012888 0.000000089 0.000201090 16 8 0.000126025 0.000000003 -0.000143301 17 8 -0.000125819 0.000000006 -0.000136391 18 1 -0.000059143 -0.000172423 0.000008458 19 1 -0.000059138 0.000172486 0.000008388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283442 RMS 0.000091549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121956 RMS 0.000046004 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.0454D-01 2.0111D-01 Trust test= 1.57D+00 RLast= 6.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97507 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.44719384D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39801 -1.39801 Iteration 1 RMS(Cart)= 0.02390045 RMS(Int)= 0.00030369 Iteration 2 RMS(Cart)= 0.00037588 RMS(Int)= 0.00005841 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00001 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 A1 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A2 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A5 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94500 -0.00002 -0.00291 0.00074 -0.00210 1.94290 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A22 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A25 1.94500 -0.00002 -0.00291 0.00075 -0.00210 1.94290 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A28 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95583 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13820 -0.00002 -0.00705 0.00076 -0.00629 3.13870 D3 3.13820 0.00002 0.00705 -0.00076 0.00629 -3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00207 -0.00505 -0.00298 3.13979 D7 -3.13886 -0.00001 -0.01185 0.00442 -0.00743 3.13689 D8 0.00489 -0.00006 -0.00566 -0.00421 -0.00987 -0.00498 D9 2.07595 0.00004 0.00933 0.01389 0.02319 2.09914 D10 -0.04997 0.00004 0.01372 0.01259 0.02631 -0.02366 D11 -2.18302 0.00004 0.00901 0.01377 0.02280 -2.16023 D12 -1.06920 0.00007 0.01672 0.01308 0.02978 -1.03942 D13 3.08806 0.00007 0.02111 0.01179 0.03290 3.12097 D14 0.95501 0.00007 0.01640 0.01297 0.02939 0.98440 D15 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13978 D17 3.13886 0.00001 0.01186 -0.00442 0.00743 -3.13689 D18 -0.00489 0.00006 0.00566 0.00421 0.00987 0.00498 D19 -2.07595 -0.00004 -0.00933 -0.01388 -0.02319 -2.09914 D20 0.04997 -0.00004 -0.01372 -0.01259 -0.02631 0.02366 D21 2.18303 -0.00004 -0.00901 -0.01377 -0.02280 2.16023 D22 1.06920 -0.00007 -0.01672 -0.01308 -0.02978 1.03942 D23 -3.08806 -0.00007 -0.02111 -0.01179 -0.03290 -3.12097 D24 -0.95501 -0.00007 -0.01640 -0.01297 -0.02939 -0.98440 D25 -0.00099 0.00002 -0.00414 0.00360 -0.00055 -0.00154 D26 3.14153 0.00002 -0.00418 0.00359 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00204 -0.00501 -0.00298 3.13978 D28 0.00209 -0.00004 0.00201 -0.00502 -0.00301 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D31 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D34 3.14043 0.00004 -0.00204 0.00501 0.00298 -3.13978 D35 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00201 0.00502 0.00301 0.00092 D37 0.06924 -0.00006 -0.01901 -0.01745 -0.03646 0.03278 D38 -1.92308 -0.00009 -0.02123 -0.01818 -0.03939 -1.96247 D39 2.06044 -0.00010 -0.02098 -0.01809 -0.03910 2.02134 D40 -2.04830 -0.00005 -0.01441 -0.01891 -0.03329 -2.08159 D41 2.24257 -0.00008 -0.01662 -0.01965 -0.03622 2.20635 D42 -0.05709 -0.00009 -0.01637 -0.01956 -0.03593 -0.09303 D43 2.19496 -0.00005 -0.01405 -0.01880 -0.03287 2.16209 D44 0.20264 -0.00008 -0.01626 -0.01954 -0.03580 0.16684 D45 -2.09702 -0.00009 -0.01601 -0.01945 -0.03551 -2.13253 D46 -0.06924 0.00006 0.01901 0.01745 0.03646 -0.03278 D47 1.92308 0.00009 0.02123 0.01818 0.03939 1.96247 D48 -2.06044 0.00010 0.02098 0.01809 0.03910 -2.02134 D49 2.04830 0.00005 0.01441 0.01891 0.03329 2.08159 D50 -2.24257 0.00008 0.01662 0.01965 0.03622 -2.20635 D51 0.05709 0.00009 0.01637 0.01956 0.03593 0.09303 D52 -2.19496 0.00005 0.01405 0.01880 0.03287 -2.16209 D53 -0.20264 0.00008 0.01626 0.01954 0.03580 -0.16684 D54 2.09702 0.00009 0.01601 0.01945 0.03551 2.13253 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098331 0.001800 NO RMS Displacement 0.023897 0.001200 NO Predicted change in Energy=-3.547163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745046 0.709620 -0.083827 2 6 0 -0.745040 -0.709629 -0.083809 3 6 0 -1.946606 -1.408993 -0.173347 4 6 0 -3.151849 -0.697906 -0.265054 5 6 0 -3.151856 0.697868 -0.265071 6 6 0 -1.946620 1.408970 -0.173382 7 6 0 0.597844 1.349258 0.012338 8 6 0 0.597857 -1.349253 0.012371 9 1 0 -1.952077 -2.497407 -0.172040 10 1 0 -4.092685 -1.242544 -0.335777 11 1 0 -4.092697 1.242496 -0.335808 12 1 0 -1.952101 2.497384 -0.172103 13 1 0 0.802171 1.993453 -0.868632 14 1 0 0.802191 -1.993467 -0.868583 15 16 0 1.751540 0.000011 0.135695 16 8 0 2.355704 0.000029 1.449590 17 8 0 2.610974 0.000000 -1.027916 18 1 0 0.663287 2.043361 0.875264 19 1 0 0.663307 -2.043333 0.875313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393158 0.000000 4 C 2.794043 2.413653 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437269 2.817963 2.428972 1.402379 7 C 1.490550 2.460000 3.757214 4.281124 3.815955 8 C 2.460000 1.490550 2.551931 3.815955 4.281124 9 H 3.427787 2.158905 1.088428 2.164789 3.414368 10 H 3.883440 3.399149 2.158644 1.089406 2.157628 11 H 3.399150 3.883440 3.415040 2.157628 1.089406 12 H 2.158905 3.427788 3.906381 3.414369 2.164789 13 H 2.158247 3.211925 4.428977 4.820996 4.204421 14 H 3.211926 2.158247 2.894969 4.204422 4.820996 15 S 2.604742 2.604742 3.969519 4.968996 4.968995 16 O 3.531223 3.531223 4.809276 5.810358 5.810358 17 O 3.557771 3.557771 4.846347 5.854841 5.854840 18 H 2.163822 3.237617 4.453075 4.834267 4.203098 19 H 3.237617 2.163822 2.883353 4.203098 4.834267 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757214 2.698511 0.000000 9 H 3.906381 4.618758 2.802575 0.000000 10 H 3.415039 5.370259 4.704655 2.486704 0.000000 11 H 2.158644 4.704655 5.370260 4.312302 2.485040 12 H 1.088429 2.802575 4.618758 4.994791 4.312302 13 H 2.894969 1.110336 3.462888 5.314033 5.891963 14 H 4.428978 3.462888 1.110335 2.885328 4.980721 15 S 3.969519 1.779523 1.779524 4.477563 5.993430 16 O 4.809277 2.641247 2.641247 5.236778 6.805383 17 O 4.846347 2.637293 2.637294 5.271716 6.852884 18 H 2.883354 1.109371 3.501242 5.343739 5.906189 19 H 4.453075 3.501241 1.109370 2.853658 4.972672 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 4.980720 2.885327 0.000000 14 H 5.891964 5.314034 3.986921 0.000000 15 S 5.993429 4.477563 2.425652 2.425653 0.000000 16 O 6.805383 5.236778 3.429483 3.429484 1.446145 17 O 6.852883 5.271716 2.696478 2.696478 1.446587 18 H 4.972672 2.853659 1.750130 4.399578 2.430337 19 H 5.906189 5.343740 4.399577 1.750129 2.430338 16 17 18 19 16 O 0.000000 17 O 2.490622 0.000000 18 H 2.714651 3.404541 0.000000 19 H 2.714651 3.404541 4.086695 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 -0.698685 0.709625 -0.009059 2 6 0 -0.698685 -0.709625 -0.009060 3 6 0 -1.903556 -1.408982 -0.000501 4 6 0 -3.112261 -0.697887 0.006212 5 6 0 -3.112261 0.697887 0.006212 6 6 0 -1.903557 1.408982 -0.000501 7 6 0 0.647581 1.349255 -0.022518 8 6 0 0.647580 -1.349256 -0.022519 9 1 0 -1.908909 -2.497395 0.001234 10 1 0 -4.055735 -1.242519 0.012301 11 1 0 -4.055735 1.242520 0.012301 12 1 0 -1.908909 2.497396 0.001233 13 1 0 0.779523 1.993460 -0.917189 14 1 0 0.779522 -1.993461 -0.917190 15 16 0 1.807482 0.000000 0.006502 16 8 0 2.516592 0.000000 1.266858 17 8 0 2.569345 0.000000 -1.223205 18 1 0 0.783053 2.043347 0.832226 19 1 0 0.783053 -2.043348 0.832224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277510 0.6758373 0.6000043 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 340.9569726677 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002253 0.000000 Ang= -0.26 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) = -0.101622674964 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9971 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 0.000018466 -0.000041261 0.000035203 2 6 0.000018972 0.000041215 0.000035378 3 6 -0.000023625 -0.000011488 0.000030889 4 6 0.000005119 0.000006753 0.000081341 5 6 0.000004643 -0.000006673 0.000081245 6 6 -0.000022976 0.000011827 0.000031015 7 6 0.000025356 -0.000005650 -0.000298240 8 6 0.000025266 0.000006142 -0.000298273 9 1 0.000002967 -0.000000055 -0.000040392 10 1 -0.000004701 -0.000000737 -0.000018099 11 1 -0.000004591 0.000000605 -0.000018088 12 1 0.000002918 -0.000000346 -0.000040379 13 1 0.000091505 0.000215505 0.000083967 14 1 0.000091536 -0.000215443 0.000083932 15 16 -0.000062790 -0.000000415 0.000000070 16 8 -0.000067279 0.000000037 0.000030095 17 8 0.000105567 0.000000049 -0.000084483 18 1 -0.000103192 -0.000168583 0.000152344 19 1 -0.000103162 0.000168518 0.000152475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298273 RMS 0.000091995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165560 RMS 0.000064829 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-05 DEPred=-3.55D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4615D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32994 0.33103 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45685 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07729158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47597 -0.79915 0.32318 Iteration 1 RMS(Cart)= 0.01272643 RMS(Int)= 0.00008488 Iteration 2 RMS(Cart)= 0.00010264 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 0.00000 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 -0.00001 0.00000 0.00000 2.05867 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R16 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A22 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A25 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A28 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95668 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D3 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D6 3.13979 0.00000 -0.00190 0.00236 0.00047 3.14025 D7 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13623 D8 -0.00498 0.00008 -0.00339 0.00457 0.00118 -0.00380 D9 2.09914 0.00012 0.00888 0.00783 0.01670 2.11584 D10 -0.02366 -0.00002 0.00935 0.00541 0.01476 -0.00889 D11 -2.16023 0.00013 0.00877 0.00794 0.01672 -2.14351 D12 -1.03942 0.00005 0.01031 0.00572 0.01602 -1.02340 D13 3.12097 -0.00009 0.01078 0.00330 0.01408 3.13505 D14 0.98440 0.00006 0.01020 0.00583 0.01604 1.00044 D15 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D16 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D17 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13623 D18 0.00498 -0.00008 0.00339 -0.00457 -0.00118 0.00380 D19 -2.09914 -0.00012 -0.00888 -0.00783 -0.01670 -2.11584 D20 0.02366 0.00002 -0.00935 -0.00541 -0.01476 0.00889 D21 2.16023 -0.00013 -0.00877 -0.00794 -0.01672 2.14351 D22 1.03942 -0.00005 -0.01031 -0.00572 -0.01602 1.02340 D23 -3.12097 0.00009 -0.01078 -0.00330 -0.01408 -3.13505 D24 -0.98440 -0.00006 -0.01020 -0.00583 -0.01604 -1.00044 D25 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D26 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D27 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D31 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D34 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D36 0.00092 0.00001 0.00190 -0.00138 0.00051 0.00143 D37 0.03278 0.00003 -0.01296 -0.00750 -0.02046 0.01232 D38 -1.96247 0.00014 -0.01384 -0.00610 -0.01993 -1.98240 D39 2.02134 0.00013 -0.01376 -0.00610 -0.01987 2.00147 D40 -2.08159 -0.00016 -0.01252 -0.01035 -0.02286 -2.10445 D41 2.20635 -0.00004 -0.01340 -0.00895 -0.02233 2.18402 D42 -0.09303 -0.00005 -0.01332 -0.00895 -0.02227 -0.11530 D43 2.16209 -0.00017 -0.01240 -0.01044 -0.02285 2.13924 D44 0.16684 -0.00005 -0.01328 -0.00905 -0.02232 0.14452 D45 -2.13253 -0.00006 -0.01320 -0.00905 -0.02227 -2.15480 D46 -0.03278 -0.00003 0.01296 0.00750 0.02046 -0.01232 D47 1.96247 -0.00014 0.01384 0.00610 0.01993 1.98240 D48 -2.02134 -0.00013 0.01376 0.00610 0.01987 -2.00147 D49 2.08159 0.00016 0.01252 0.01035 0.02286 2.10445 D50 -2.20635 0.00004 0.01340 0.00895 0.02233 -2.18402 D51 0.09303 0.00005 0.01332 0.00895 0.02227 0.11530 D52 -2.16209 0.00017 0.01240 0.01044 0.02285 -2.13924 D53 -0.16684 0.00005 0.01328 0.00905 0.02232 -0.14452 D54 2.13253 0.00006 0.01320 0.00905 0.02227 2.15480 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050256 0.001800 NO RMS Displacement 0.012726 0.001200 NO Predicted change in Energy=-9.677637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745318 0.709614 -0.080387 2 6 0 -0.745311 -0.709623 -0.080370 3 6 0 -1.946603 -1.408978 -0.173902 4 6 0 -3.151379 -0.697901 -0.271277 5 6 0 -3.151385 0.697863 -0.271295 6 6 0 -1.946617 1.408955 -0.173937 7 6 0 0.597115 1.349393 0.021106 8 6 0 0.597128 -1.349387 0.021138 9 1 0 -1.952055 -2.497391 -0.173052 10 1 0 -4.091800 -1.242529 -0.347347 11 1 0 -4.091812 1.242481 -0.347378 12 1 0 -1.952079 2.497368 -0.173115 13 1 0 0.799420 2.007524 -0.850235 14 1 0 0.799440 -2.007537 -0.850186 15 16 0 1.752628 0.000010 0.123802 16 8 0 2.379286 0.000029 1.427063 17 8 0 2.591913 0.000000 -1.054510 18 1 0 0.662854 2.030084 0.894528 19 1 0 0.662873 -2.030056 0.894577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794041 2.413658 1.402355 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393180 2.437265 2.817933 2.428944 1.402354 7 C 1.490551 2.460071 3.757278 4.281134 3.815920 8 C 2.460071 1.490551 2.551893 3.815920 4.281133 9 H 3.427781 2.158920 1.088427 2.164761 3.414337 10 H 3.883436 3.399155 2.158625 1.089403 2.157611 11 H 3.399156 3.883436 3.415004 2.157612 1.089403 12 H 2.158921 3.427781 3.906350 3.414338 2.164762 13 H 2.159503 3.218971 4.435150 4.823208 4.202291 14 H 3.218971 2.159503 2.890741 4.202291 4.823207 15 S 2.604796 2.604797 3.969658 4.969150 4.969150 16 O 3.541055 3.541055 4.823039 5.827497 5.827497 17 O 3.548179 3.548179 4.833096 5.838315 5.838315 18 H 2.162648 3.230998 4.447241 4.832119 4.205042 19 H 3.230998 2.162648 2.887343 4.205042 4.832119 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698780 0.000000 9 H 3.906350 4.618843 2.802491 0.000000 10 H 3.415004 5.370265 4.704598 2.486678 0.000000 11 H 2.158624 4.704599 5.370265 4.312261 2.485010 12 H 1.088428 2.802491 4.618844 4.994760 4.312261 13 H 2.890741 1.110540 3.474056 5.321978 5.894046 14 H 4.435150 3.474056 1.110540 2.875620 4.976174 15 S 3.969658 1.779492 1.779493 4.477702 5.993599 16 O 4.823040 2.640764 2.640764 5.249571 6.824034 17 O 4.833096 2.637619 2.637619 5.259427 6.834909 18 H 2.887344 1.109292 3.491125 5.336245 5.904150 19 H 4.447241 3.491125 1.109291 2.862880 4.976896 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976174 2.875619 0.000000 14 H 5.894046 5.321979 4.015062 0.000000 15 S 5.993599 4.477702 2.426410 2.426411 0.000000 16 O 6.824034 5.249571 3.422295 3.422295 1.446095 17 O 6.834909 5.259427 2.699058 2.699058 1.446658 18 H 4.976896 2.862881 1.750245 4.400576 2.429573 19 H 5.904150 5.336245 4.400576 1.750245 2.429574 16 17 18 19 16 O 0.000000 17 O 2.490666 0.000000 18 H 2.711247 3.411929 0.000000 19 H 2.711247 3.411929 4.060140 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 -0.698725 0.709618 -0.001245 2 6 0 -0.698725 -0.709618 -0.001245 3 6 0 -1.903654 -1.408966 0.001630 4 6 0 -3.112354 -0.697882 0.000969 5 6 0 -3.112354 0.697882 0.000969 6 6 0 -1.903654 1.408966 0.001630 7 6 0 0.647528 1.349390 -0.007477 8 6 0 0.647528 -1.349390 -0.007478 9 1 0 -1.909026 -2.497379 0.002900 10 1 0 -4.055850 -1.242505 0.000380 11 1 0 -4.055850 1.242505 0.000379 12 1 0 -1.909026 2.497380 0.002899 13 1 0 0.779473 2.007531 -0.892203 14 1 0 0.779472 -2.007531 -0.892204 15 16 0 1.807546 0.000000 0.002421 16 8 0 2.536468 0.000000 1.251365 17 8 0 2.549863 0.000000 -1.239264 18 1 0 0.782942 2.030070 0.857893 19 1 0 0.782942 -2.030070 0.857892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277326 0.6758073 0.5999652 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 340.9542331501 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000988 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637639629 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9971 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 0.000017200 -0.000039329 0.000089611 2 6 0.000017573 0.000039257 0.000089708 3 6 0.000004359 -0.000014812 -0.000115043 4 6 -0.000004837 -0.000005539 0.000068309 5 6 -0.000005267 0.000005600 0.000068234 6 6 0.000004925 0.000015100 -0.000114961 7 6 0.000029398 0.000020706 -0.000406185 8 6 0.000029403 -0.000020259 -0.000406197 9 1 0.000002155 -0.000001050 -0.000002119 10 1 -0.000010854 -0.000002626 0.000027040 11 1 -0.000010734 0.000002514 0.000027049 12 1 0.000002100 0.000000757 -0.000002112 13 1 0.000019772 0.000051765 0.000170247 14 1 0.000019793 -0.000051777 0.000170171 15 16 -0.000035969 -0.000000302 -0.000248686 16 8 -0.000037375 0.000000029 0.000158984 17 8 0.000058684 0.000000038 0.000041864 18 1 -0.000050166 -0.000040236 0.000191980 19 1 -0.000050159 0.000040162 0.000192104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406197 RMS 0.000105260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127085 RMS 0.000056242 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-9.68D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2178D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38953338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77569 -0.68683 -0.69052 0.60165 Iteration 1 RMS(Cart)= 0.00747126 RMS(Int)= 0.00003544 Iteration 2 RMS(Cart)= 0.00003990 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A22 1.95667 0.00005 0.00159 0.00028 0.00186 1.95854 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A25 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A28 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91070 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00132 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13935 0.00005 0.00298 -0.00077 0.00221 3.14155 D3 -3.13935 -0.00005 -0.00298 0.00077 -0.00221 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00080 D6 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D7 3.13623 0.00011 0.00393 0.00059 0.00452 3.14075 D8 -0.00380 0.00004 0.00248 0.00015 0.00262 -0.00117 D9 2.11584 0.00009 0.01100 0.00170 0.01271 2.12855 D10 -0.00889 -0.00002 0.00789 0.00126 0.00915 0.00026 D11 -2.14351 0.00009 0.01112 0.00173 0.01284 -2.13067 D12 -1.02340 0.00003 0.00788 0.00251 0.01039 -1.01300 D13 3.13505 -0.00007 0.00476 0.00208 0.00684 -3.14130 D14 1.00044 0.00004 0.00799 0.00254 0.01052 1.01096 D15 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D16 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D17 -3.13623 -0.00011 -0.00393 -0.00059 -0.00452 -3.14075 D18 0.00380 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11584 -0.00009 -0.01100 -0.00170 -0.01271 -2.12855 D20 0.00889 0.00002 -0.00789 -0.00126 -0.00915 -0.00026 D21 2.14351 -0.00009 -0.01112 -0.00173 -0.01284 2.13067 D22 1.02340 -0.00003 -0.00788 -0.00251 -0.01039 1.01300 D23 -3.13505 0.00007 -0.00476 -0.00208 -0.00684 3.14130 D24 -1.00044 -0.00004 -0.00799 -0.00254 -0.01053 -1.01096 D25 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D36 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D37 0.01232 0.00002 -0.01093 -0.00175 -0.01268 -0.00035 D38 -1.98240 0.00013 -0.00982 -0.00083 -0.01066 -1.99306 D39 2.00147 0.00012 -0.00986 -0.00086 -0.01071 1.99076 D40 -2.10445 -0.00011 -0.01449 -0.00213 -0.01663 -2.12107 D41 2.18402 -0.00001 -0.01339 -0.00121 -0.01461 2.16941 D42 -0.11530 -0.00001 -0.01343 -0.00124 -0.01466 -0.12996 D43 2.13924 -0.00012 -0.01460 -0.00219 -0.01679 2.12245 D44 0.14452 -0.00002 -0.01350 -0.00127 -0.01477 0.12975 D45 -2.15480 -0.00002 -0.01354 -0.00130 -0.01483 -2.16962 D46 -0.01232 -0.00002 0.01092 0.00175 0.01268 0.00035 D47 1.98240 -0.00013 0.00982 0.00083 0.01066 1.99306 D48 -2.00147 -0.00012 0.00986 0.00086 0.01071 -1.99076 D49 2.10445 0.00011 0.01449 0.00213 0.01663 2.12107 D50 -2.18402 0.00001 0.01338 0.00121 0.01461 -2.16941 D51 0.11530 0.00001 0.01343 0.00124 0.01466 0.12996 D52 -2.13924 0.00012 0.01460 0.00219 0.01679 -2.12245 D53 -0.14452 0.00002 0.01350 0.00127 0.01477 -0.12975 D54 2.15480 0.00002 0.01354 0.00130 0.01483 2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026094 0.001800 NO RMS Displacement 0.007471 0.001200 NO Predicted change in Energy=-4.482164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745164 0.709600 -0.081612 2 6 0 -0.745157 -0.709609 -0.081594 3 6 0 -1.946325 -1.408977 -0.176980 4 6 0 -3.151157 -0.697909 -0.273651 5 6 0 -3.151163 0.697872 -0.273668 6 6 0 -1.946339 1.408954 -0.177015 7 6 0 0.596816 1.349504 0.024907 8 6 0 0.596829 -1.349497 0.024940 9 1 0 -1.951738 -2.497390 -0.176332 10 1 0 -4.091641 -1.242530 -0.349192 11 1 0 -4.091653 1.242482 -0.349223 12 1 0 -1.951762 2.497367 -0.176394 13 1 0 0.799365 2.018186 -0.837930 14 1 0 0.799384 -2.018198 -0.837881 15 16 0 1.753157 0.000010 0.116273 16 8 0 2.389475 0.000029 1.414952 17 8 0 2.583555 -0.000001 -1.068318 18 1 0 0.660899 2.019741 0.906946 19 1 0 0.660919 -2.019712 0.906996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395780 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414351 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157628 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161015 3.224664 4.440846 4.827235 4.203367 14 H 3.224664 2.161015 2.889093 4.203367 4.827235 15 S 2.604666 2.604666 3.969560 4.969046 4.969046 16 O 3.545301 3.545301 4.828945 5.834132 5.834132 17 O 3.543655 3.543655 4.826956 5.831423 5.831423 18 H 2.161187 3.225454 4.441691 4.828167 4.203928 19 H 3.225455 2.161187 2.888896 4.203928 4.828167 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802384 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 H 2.889093 1.110248 3.482363 5.328856 5.898565 14 H 4.440846 3.482363 1.110247 2.869833 4.976204 15 S 3.969560 1.779496 1.779496 4.477597 5.993515 16 O 4.828945 2.639495 2.639495 5.255037 6.830887 17 O 4.826957 2.638833 2.638833 5.253710 6.827830 18 H 2.888897 1.109648 3.483361 5.329525 5.899740 19 H 4.441691 3.483361 1.109648 2.868406 4.976831 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976204 2.869833 0.000000 14 H 5.898565 5.328855 4.036384 0.000000 15 S 5.993515 4.477597 2.427603 2.427603 0.000000 16 O 6.830888 5.255038 3.417146 3.417146 1.446191 17 O 6.827830 5.253710 2.703607 2.703607 1.446657 18 H 4.976831 2.868406 1.750363 4.400971 2.428478 19 H 5.899740 5.329525 4.400972 1.750363 2.428478 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 2.706525 3.417255 0.000000 19 H 2.706525 3.417255 4.039453 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 -0.698652 0.709604 0.000593 2 6 0 -0.698652 -0.709604 0.000593 3 6 0 -1.903605 -1.408966 0.000554 4 6 0 -3.112304 -0.697890 -0.000458 5 6 0 -3.112304 0.697890 -0.000458 6 6 0 -1.903605 1.408966 0.000554 7 6 0 0.647552 1.349501 0.000585 8 6 0 0.647552 -1.349501 0.000585 9 1 0 -1.908956 -2.497379 0.001615 10 1 0 -4.055821 -1.242506 -0.001342 11 1 0 -4.055821 1.242506 -0.001342 12 1 0 -1.908956 2.497379 0.001615 13 1 0 0.781187 2.018192 -0.875567 14 1 0 0.781187 -2.018192 -0.875568 15 16 0 1.807489 0.000000 0.000139 16 8 0 2.544585 0.000000 1.244389 17 8 0 2.541538 0.000000 -1.246452 18 1 0 0.781241 2.019726 0.874795 19 1 0 0.781241 -2.019726 0.874794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275506 0.6758379 0.5999868 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 340.9540839296 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000398 0.000000 Ang= -0.05 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) = -0.101644662548 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9971 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 -0.000001024 -0.000014324 0.000029188 2 6 -0.000000958 0.000014288 0.000029211 3 6 -0.000006159 -0.000002961 0.000014728 4 6 0.000002212 -0.000003827 -0.000005384 5 6 0.000002113 0.000003821 -0.000005381 6 6 -0.000006025 0.000003008 0.000014750 7 6 0.000016071 0.000012905 -0.000217772 8 6 0.000016096 -0.000012789 -0.000217774 9 1 0.000003609 -0.000000632 -0.000030541 10 1 -0.000002448 0.000000373 0.000013111 11 1 -0.000002415 -0.000000392 0.000013109 12 1 0.000003597 0.000000606 -0.000030544 13 1 -0.000029306 -0.000037908 0.000097480 14 1 -0.000029309 0.000037884 0.000097465 15 16 0.000017346 -0.000000055 -0.000292206 16 8 0.000048139 0.000000009 0.000174178 17 8 -0.000057898 0.000000011 0.000131847 18 1 0.000013183 0.000027414 0.000092261 19 1 0.000013175 -0.000027431 0.000092276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292206 RMS 0.000070366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177593 RMS 0.000030909 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.02D-06 DEPred=-4.48D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4853D-01 2.1460D-01 Trust test= 1.57D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.12090723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48318 -0.71755 0.09015 0.42621 -0.28199 Iteration 1 RMS(Cart)= 0.00077573 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R16 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A22 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D6 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D7 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00003 D11 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D12 -1.01300 0.00002 0.00034 0.00052 0.00087 -1.01214 D13 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D14 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D15 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D16 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D17 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D23 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D24 -1.01096 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D26 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00106 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D42 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D44 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D45 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D51 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D54 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-3.222018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745115 0.709589 -0.082217 2 6 0 -0.745108 -0.709599 -0.082200 3 6 0 -1.946289 -1.408979 -0.177462 4 6 0 -3.151205 -0.697912 -0.273063 5 6 0 -3.151211 0.697875 -0.273080 6 6 0 -1.946303 1.408955 -0.177497 7 6 0 0.596866 1.349508 0.024289 8 6 0 0.596879 -1.349502 0.024323 9 1 0 -1.951603 -2.497393 -0.177849 10 1 0 -4.091766 -1.242525 -0.347750 11 1 0 -4.091778 1.242476 -0.347781 12 1 0 -1.951627 2.497370 -0.177911 13 1 0 0.799450 2.018906 -0.837613 14 1 0 0.799469 -2.018919 -0.837563 15 16 0 1.753194 0.000010 0.116041 16 8 0 2.388115 0.000029 1.415573 17 8 0 2.584797 0.000000 -1.067562 18 1 0 0.660757 2.018977 0.907248 19 1 0 0.660777 -2.018949 0.907297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827782 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482835 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829503 5.254452 3.417100 3.417100 1.446343 17 O 6.829237 5.254282 2.704870 2.704870 1.446541 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417320 4.037926 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 -0.698654 0.709594 0.000000 2 6 0 -0.698654 -0.709594 0.000000 3 6 0 -1.903610 -1.408967 0.000013 4 6 0 -3.112308 -0.697893 0.000001 5 6 0 -3.112308 0.697893 0.000001 6 6 0 -1.903610 1.408967 0.000013 7 6 0 0.647551 1.349505 0.000062 8 6 0 0.647551 -1.349505 0.000061 9 1 0 -1.908944 -2.497382 0.000035 10 1 0 -4.055833 -1.242500 -0.000083 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000035 13 1 0 0.781348 2.018912 -0.875153 14 1 0 0.781348 -2.018912 -0.875153 15 16 0 1.807506 0.000000 0.000071 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781068 2.018963 0.875211 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 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 340.9535774968 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179064 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 0.000001271 0.000000143 -0.000001913 2 6 0.000001243 -0.000000154 -0.000001918 3 6 -0.000004664 -0.000000105 0.000000167 4 6 0.000003506 -0.000004509 -0.000005017 5 6 0.000003529 0.000004512 -0.000005029 6 6 -0.000004712 0.000000094 0.000000159 7 6 0.000000558 -0.000001518 -0.000010108 8 6 0.000000568 0.000001513 -0.000010110 9 1 0.000000350 0.000000371 -0.000000816 10 1 0.000000279 0.000000521 0.000003365 11 1 0.000000273 -0.000000513 0.000003369 12 1 0.000000349 -0.000000353 -0.000000812 13 1 -0.000008920 -0.000005567 0.000007054 14 1 -0.000008921 0.000005567 0.000007063 15 16 0.000007322 0.000000006 -0.000146752 16 8 0.000031568 -0.000000002 0.000070687 17 8 -0.000039861 -0.000000004 0.000071163 18 1 0.000008130 0.000006205 0.000009728 19 1 0.000008132 -0.000006207 0.000009721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146752 RMS 0.000024907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081143 RMS 0.000011099 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.17D-07 DEPred=-3.22D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02616 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30562 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46655 0.92314 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62804331D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18755 -0.20168 -0.00441 0.03179 -0.01325 Iteration 1 RMS(Cart)= 0.00008310 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00003 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D42 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D45 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D46 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D54 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.425135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4518 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4295 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4518 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4295 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745115 0.709589 -0.082217 2 6 0 -0.745108 -0.709599 -0.082200 3 6 0 -1.946289 -1.408979 -0.177462 4 6 0 -3.151205 -0.697912 -0.273063 5 6 0 -3.151211 0.697875 -0.273080 6 6 0 -1.946303 1.408955 -0.177497 7 6 0 0.596866 1.349508 0.024289 8 6 0 0.596879 -1.349502 0.024323 9 1 0 -1.951603 -2.497393 -0.177849 10 1 0 -4.091766 -1.242525 -0.347750 11 1 0 -4.091778 1.242476 -0.347781 12 1 0 -1.951627 2.497370 -0.177911 13 1 0 0.799450 2.018906 -0.837613 14 1 0 0.799469 -2.018919 -0.837563 15 16 0 1.753194 0.000010 0.116041 16 8 0 2.388115 0.000029 1.415573 17 8 0 2.584797 0.000000 -1.067562 18 1 0 0.660757 2.018977 0.907248 19 1 0 0.660777 -2.018949 0.907297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827782 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482835 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829503 5.254452 3.417100 3.417100 1.446343 17 O 6.829237 5.254282 2.704870 2.704870 1.446541 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417320 4.037926 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 -0.698654 0.709594 0.000000 2 6 0 -0.698654 -0.709594 0.000000 3 6 0 -1.903610 -1.408967 0.000013 4 6 0 -3.112308 -0.697893 0.000001 5 6 0 -3.112308 0.697893 0.000001 6 6 0 -1.903610 1.408967 0.000013 7 6 0 0.647551 1.349505 0.000062 8 6 0 0.647551 -1.349505 0.000061 9 1 0 -1.908944 -2.497382 0.000035 10 1 0 -4.055833 -1.242500 -0.000083 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000035 13 1 0 0.781348 2.018912 -0.875153 14 1 0 0.781348 -2.018912 -0.875153 15 16 0 1.807506 0.000000 0.000071 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781068 2.018963 0.875211 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX 0.06148 -0.09871 -0.00071 -0.17684 0.02740 3 1PY -0.04082 -0.06813 0.00014 0.04605 -0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 7 1PY 0.04082 0.06813 -0.00014 -0.04605 -0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 11 1PY 0.02940 0.13000 0.00022 0.04886 0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 15 1PY 0.00805 0.06032 0.00027 0.07518 -0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 19 1PY -0.00805 -0.06032 -0.00027 -0.07518 -0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 23 1PY -0.02940 -0.13000 -0.00022 -0.04886 0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 27 1PY -0.10562 -0.02277 0.00028 0.06471 -0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 31 1PY 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX 0.05321 -0.13033 0.00089 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 -0.02789 51 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 -0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 -0.20015 -0.24559 -0.06336 2 1PX 0.17187 0.19152 -0.07531 0.09794 -0.11082 3 1PY 0.03516 0.05678 0.31934 -0.15748 -0.09852 4 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 5 2 C 1S -0.05263 -0.22495 -0.20015 0.24559 -0.06336 6 1PX -0.17187 0.19152 -0.07531 -0.09794 -0.11082 7 1PY 0.03516 -0.05678 -0.31934 -0.15748 0.09852 8 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 9 3 C 1S 0.29562 -0.16074 0.30736 0.07734 0.08780 10 1PX -0.13202 -0.17529 -0.02059 0.32334 -0.06184 11 1PY 0.00996 -0.02236 -0.18922 0.00583 0.02923 12 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.24115 0.32270 -0.09273 -0.28161 -0.06362 14 1PX 0.06918 -0.14486 0.11907 0.05310 0.14104 15 1PY -0.16977 0.12247 -0.19274 0.18931 -0.07427 16 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 17 5 C 1S -0.24115 0.32270 -0.09273 0.28161 -0.06362 18 1PX -0.06918 -0.14486 0.11907 -0.05310 0.14104 19 1PY -0.16977 -0.12247 0.19274 0.18931 0.07427 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 21 6 C 1S -0.29562 -0.16074 0.30736 -0.07734 0.08780 22 1PX 0.13202 -0.17529 -0.02059 -0.32334 -0.06184 23 1PY 0.00996 0.02236 0.18922 0.00583 -0.02923 24 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 0.16189 0.17555 -0.14976 26 1PX 0.02044 0.09926 0.06434 0.20999 0.18813 27 1PY 0.02815 -0.01702 0.16500 0.04846 -0.22168 28 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 0.16189 -0.17555 -0.14976 30 1PX -0.02044 0.09926 0.06434 -0.20999 0.18813 31 1PY 0.02815 0.01702 -0.16500 0.04846 0.22168 32 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 0.25066 0.02971 0.02039 34 10 H 1S 0.12169 0.18156 -0.04466 -0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 -0.04466 0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 0.25066 -0.02971 0.02039 37 13 H 1S 0.17968 0.10674 0.13433 0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 0.13433 -0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 40 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 41 1PY 0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 47 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 48 16 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 49 1PX 0.00000 -0.03447 -0.00710 0.00000 -0.13486 50 1PY 0.05631 0.00000 0.00000 0.08297 0.00000 51 1PZ 0.00000 0.03047 -0.00386 0.00000 -0.16292 52 17 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 53 1PX 0.00000 -0.03442 -0.00709 0.00000 -0.13474 54 1PY 0.05629 0.00000 0.00000 0.08293 0.00000 55 1PZ 0.00000 -0.03050 0.00386 0.00000 0.16289 56 18 H 1S 0.17970 0.10675 0.13436 0.11077 -0.13515 57 19 H 1S -0.17969 0.10675 0.13436 -0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.06703 -0.18957 0.00001 0.09026 -0.10920 2 1PX -0.20887 -0.16464 -0.00004 -0.14147 0.15260 3 1PY 0.02675 -0.08512 0.00005 0.17984 -0.01107 4 1PZ 0.00000 -0.00001 0.27423 -0.00007 0.00014 5 2 C 1S -0.06703 0.18957 0.00001 0.09026 0.10920 6 1PX -0.20887 0.16464 -0.00004 -0.14147 -0.15260 7 1PY -0.02675 -0.08512 -0.00005 -0.17984 -0.01107 8 1PZ 0.00000 0.00001 0.27423 -0.00007 -0.00014 9 3 C 1S -0.07110 -0.18958 -0.00001 -0.02935 0.02305 10 1PX 0.06022 -0.00754 0.00008 0.33086 0.04597 11 1PY 0.29968 0.21579 -0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 -0.00004 -0.00008 13 4 C 1S -0.02046 0.19510 0.00000 0.00061 0.05042 14 1PX 0.23822 -0.16058 -0.00007 -0.31850 0.12781 15 1PY 0.24113 -0.10136 0.00005 0.15399 0.00228 16 1PZ 0.00002 -0.00001 0.08117 -0.00004 -0.00002 17 5 C 1S -0.02046 -0.19510 0.00000 0.00061 -0.05042 18 1PX 0.23822 0.16058 -0.00007 -0.31850 -0.12781 19 1PY -0.24113 -0.10136 -0.00005 -0.15399 0.00228 20 1PZ 0.00002 0.00001 0.08117 -0.00004 0.00002 21 6 C 1S -0.07110 0.18958 -0.00001 -0.02935 -0.02305 22 1PX 0.06022 0.00754 0.00008 0.33086 -0.04597 23 1PY -0.29968 0.21579 0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 -0.00004 0.00008 25 7 C 1S 0.09139 -0.03116 -0.00004 -0.05939 0.02787 26 1PX 0.15539 0.31265 -0.00006 -0.07525 -0.16513 27 1PY 0.23936 0.08008 0.00000 0.12271 0.22398 28 1PZ 0.00002 -0.00004 0.45639 -0.00011 0.00058 29 8 C 1S 0.09139 0.03116 -0.00004 -0.05939 -0.02787 30 1PX 0.15539 -0.31265 -0.00006 -0.07525 0.16513 31 1PY -0.23936 0.08008 0.00000 -0.12271 0.22398 32 1PZ 0.00002 0.00004 0.45639 -0.00011 -0.00058 33 9 H 1S -0.22663 -0.24504 0.00000 0.02681 -0.25638 34 10 H 1S -0.22355 0.22920 0.00002 0.13612 -0.05306 35 11 H 1S -0.22355 -0.22920 0.00002 0.13612 0.05306 36 12 H 1S -0.22663 0.24504 0.00001 0.02681 0.25638 37 13 H 1S 0.14226 0.04339 -0.22782 0.01235 0.08937 38 14 H 1S 0.14226 -0.04339 -0.22782 0.01235 -0.08937 39 15 S 1S 0.00400 0.00000 0.00004 0.09694 0.00000 40 1PX 0.05859 0.00000 0.00002 0.22274 0.00000 41 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 42 1PZ 0.00000 0.00000 0.16705 -0.00007 0.00000 43 1D 0 -0.00334 0.00000 0.00002 0.01831 0.00000 44 1D+1 0.00000 0.00000 -0.02438 0.00002 0.00000 45 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 46 1D+2 -0.02079 0.00000 0.00000 0.01945 0.00000 47 1D-2 0.00000 0.00580 0.00000 0.00000 0.00293 48 16 O 1S -0.04988 0.00000 -0.18790 -0.21678 0.00000 49 1PX 0.00499 0.00000 -0.17036 -0.00458 0.00000 50 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 51 1PZ -0.03616 0.00000 -0.08919 -0.28220 0.00000 52 17 O 1S -0.04988 0.00000 0.18784 -0.21680 0.00000 53 1PX 0.00500 0.00000 0.17023 -0.00458 0.00000 54 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 55 1PZ 0.03615 0.00000 -0.08915 0.28208 0.00000 56 18 H 1S 0.14227 0.04331 0.22777 0.01225 0.09002 57 19 H 1S 0.14227 -0.04331 0.22777 0.01225 -0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00007 -0.06410 -0.05013 0.00463 0.00001 2 1PX -0.00023 0.02988 -0.20993 -0.29196 -0.00127 3 1PY -0.00001 0.31987 -0.02290 -0.10465 -0.00043 4 1PZ 0.12908 -0.00003 -0.00004 -0.00085 0.19564 5 2 C 1S -0.00007 -0.06410 0.05013 0.00463 0.00001 6 1PX 0.00023 0.02988 0.20993 -0.29196 -0.00127 7 1PY -0.00001 -0.31987 -0.02290 0.10465 0.00043 8 1PZ -0.12908 -0.00003 0.00004 -0.00085 0.19564 9 3 C 1S -0.00004 0.03625 -0.03194 0.01222 0.00006 10 1PX -0.00003 0.17986 0.01608 0.17068 0.00077 11 1PY -0.00045 -0.05042 -0.28756 0.01822 0.00006 12 1PZ -0.07018 -0.00001 0.00002 -0.00070 0.15907 13 4 C 1S -0.00004 0.02235 -0.01819 -0.04700 -0.00020 14 1PX -0.00020 0.05560 -0.16792 -0.23341 -0.00102 15 1PY -0.00001 0.36921 -0.01431 -0.09813 -0.00037 16 1PZ -0.02318 0.00000 0.00000 -0.00062 0.13629 17 5 C 1S 0.00004 0.02235 0.01819 -0.04700 -0.00020 18 1PX 0.00020 0.05560 0.16792 -0.23341 -0.00102 19 1PY -0.00001 -0.36921 -0.01431 0.09813 0.00037 20 1PZ 0.02318 0.00000 0.00000 -0.00062 0.13629 21 6 C 1S 0.00004 0.03625 0.03194 0.01222 0.00006 22 1PX 0.00003 0.17986 -0.01608 0.17068 0.00077 23 1PY -0.00045 0.05042 -0.28756 -0.01822 -0.00006 24 1PZ 0.07018 -0.00001 -0.00002 -0.00070 0.15907 25 7 C 1S -0.00004 -0.01614 -0.00615 -0.00749 -0.00003 26 1PX 0.00018 -0.07259 0.07531 0.32531 0.00143 27 1PY -0.00010 -0.25191 0.39951 0.02057 0.00003 28 1PZ 0.54825 -0.00006 -0.00013 -0.00049 0.11770 29 8 C 1S 0.00004 -0.01614 0.00615 -0.00749 -0.00003 30 1PX -0.00018 -0.07259 -0.07531 0.32531 0.00143 31 1PY -0.00010 0.25191 0.39951 -0.02057 -0.00003 32 1PZ -0.54825 -0.00006 0.00013 -0.00049 0.11770 33 9 H 1S 0.00030 0.05151 0.18785 -0.00673 -0.00001 34 10 H 1S 0.00011 -0.15842 0.10310 0.16168 0.00068 35 11 H 1S -0.00011 -0.15842 -0.10310 0.16168 0.00068 36 12 H 1S -0.00030 0.05151 -0.18785 -0.00673 -0.00001 37 13 H 1S -0.28847 -0.11604 0.16314 0.03546 -0.06222 38 14 H 1S 0.28847 -0.11604 -0.16314 0.03546 -0.06222 39 15 S 1S 0.00000 0.04908 0.00000 0.03812 0.00024 40 1PX 0.00000 -0.23322 0.00000 -0.26959 -0.00115 41 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 42 1PZ 0.00000 0.00005 0.00000 0.00125 -0.27787 43 1D 0 0.00000 0.01455 0.00000 0.01377 0.00004 44 1D+1 0.00000 -0.00001 0.00000 0.00038 -0.09794 45 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 46 1D+2 0.00000 -0.01248 0.00000 -0.06502 -0.00028 47 1D-2 0.00002 0.00000 0.01818 0.00000 0.00000 48 16 O 1S 0.00000 0.09321 0.00000 0.11059 0.28173 49 1PX 0.00000 -0.11919 0.00000 -0.16856 0.34946 50 1PY 0.09736 0.00000 -0.21139 0.00000 0.00000 51 1PZ 0.00000 0.20360 0.00000 0.30383 0.39004 52 17 O 1S 0.00000 0.09322 0.00000 0.11296 -0.28081 53 1PX 0.00000 -0.11910 0.00000 -0.16547 -0.35054 54 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 55 1PZ 0.00000 -0.20344 0.00000 -0.30678 0.38762 56 18 H 1S 0.28837 -0.11611 0.16301 0.03490 0.06248 57 19 H 1S -0.28837 -0.11611 -0.16301 0.03490 0.06248 21 22 23 24 25 O O O O O Eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 1 1 C 1S 0.00001 0.02307 -0.00234 -0.03059 -0.00002 2 1PX -0.00001 -0.24319 -0.01029 -0.07816 0.00021 3 1PY -0.00007 0.04761 0.34004 0.10445 0.00002 4 1PZ 0.22555 -0.00002 0.00005 0.00006 -0.03682 5 2 C 1S 0.00001 -0.02307 -0.00234 -0.03059 0.00002 6 1PX -0.00001 0.24319 -0.01029 -0.07816 -0.00021 7 1PY 0.00007 0.04761 -0.34004 -0.10445 0.00002 8 1PZ 0.22555 0.00002 0.00005 0.00006 0.03682 9 3 C 1S 0.00000 0.05071 -0.00880 0.02634 0.00004 10 1PX 0.00001 -0.32611 0.00289 0.07410 0.00024 11 1PY -0.00005 0.04549 0.32649 0.07723 0.00001 12 1PZ 0.35372 0.00002 0.00006 -0.00008 0.03925 13 4 C 1S 0.00000 -0.02942 0.00520 -0.01046 -0.00001 14 1PX -0.00004 0.37819 0.00190 -0.03706 -0.00020 15 1PY 0.00003 0.00906 -0.33549 -0.04766 0.00001 16 1PZ 0.42137 0.00003 0.00007 -0.00017 0.01649 17 5 C 1S 0.00000 0.02942 0.00520 -0.01046 0.00001 18 1PX -0.00004 -0.37819 0.00190 -0.03706 0.00020 19 1PY -0.00003 0.00906 0.33549 0.04766 0.00001 20 1PZ 0.42137 -0.00003 0.00007 -0.00017 -0.01649 21 6 C 1S 0.00000 -0.05071 -0.00880 0.02634 -0.00004 22 1PX 0.00001 0.32611 0.00289 0.07410 -0.00024 23 1PY 0.00005 0.04549 -0.32649 -0.07723 0.00001 24 1PZ 0.35372 -0.00002 0.00006 -0.00008 -0.03925 25 7 C 1S 0.00000 -0.10320 0.01160 0.08328 -0.00013 26 1PX 0.00006 0.13223 -0.18531 0.17076 -0.00052 27 1PY 0.00003 0.19965 -0.07462 -0.21655 0.00043 28 1PZ -0.25490 -0.00001 -0.00007 0.00018 -0.07450 29 8 C 1S 0.00000 0.10320 0.01160 0.08328 0.00013 30 1PX 0.00006 -0.13223 -0.18531 0.17076 0.00052 31 1PY -0.00003 0.19965 0.07462 0.21655 0.00043 32 1PZ -0.25490 0.00001 -0.00007 0.00018 0.07450 33 9 H 1S 0.00005 -0.00747 -0.27904 -0.05413 0.00001 34 10 H 1S -0.00001 -0.28644 0.14175 0.04235 0.00014 35 11 H 1S -0.00001 0.28644 0.14175 0.04235 -0.00014 36 12 H 1S 0.00005 0.00747 -0.27904 -0.05413 -0.00001 37 13 H 1S 0.14555 0.04569 -0.04628 -0.04311 0.03930 38 14 H 1S 0.14555 -0.04569 -0.04628 -0.04311 -0.03930 39 15 S 1S -0.00004 0.00000 0.01834 0.07449 0.00000 40 1PX -0.00001 0.00000 -0.03595 -0.04606 0.00000 41 1PY 0.00000 0.05177 0.00000 0.00000 -0.00021 42 1PZ 0.04427 0.00000 -0.00001 -0.00009 0.00000 43 1D 0 -0.00002 0.00000 0.05198 -0.23162 0.00000 44 1D+1 0.06652 0.00000 -0.00001 0.00033 0.00000 45 1D-1 0.00000 0.00005 0.00000 0.00000 0.16218 46 1D+2 0.00000 0.00000 0.00417 0.02429 0.00000 47 1D-2 0.00000 0.05298 0.00000 0.00000 0.00027 48 16 O 1S -0.05530 0.00000 -0.00563 0.04881 0.00000 49 1PX -0.04773 0.00000 -0.14191 0.58481 0.00000 50 1PY 0.00000 0.16168 0.00000 0.00000 0.68971 51 1PZ -0.17488 0.00000 0.01949 -0.02687 0.00000 52 17 O 1S 0.05532 0.00000 -0.00566 0.04893 0.00000 53 1PX 0.04766 0.00000 -0.14178 0.58263 0.00000 54 1PY 0.00000 0.16133 0.00000 0.00000 -0.68877 55 1PZ -0.17497 0.00000 -0.01925 0.02429 0.00000 56 18 H 1S -0.14551 0.04567 -0.04634 -0.04294 -0.03915 57 19 H 1S -0.14551 -0.04567 -0.04634 -0.04294 0.03915 26 27 28 29 30 O O O O V Eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 -0.00755 1 1 C 1S -0.00005 -0.00528 0.00000 0.00000 0.00001 2 1PX -0.00013 0.10768 0.00001 0.00001 0.00000 3 1PY 0.00018 0.02018 0.00000 -0.00001 0.00001 4 1PZ -0.03080 0.00004 -0.27694 0.49197 -0.50175 5 2 C 1S -0.00005 0.00528 0.00000 0.00000 -0.00001 6 1PX -0.00013 -0.10768 -0.00001 0.00001 0.00000 7 1PY -0.00018 0.02018 0.00000 0.00001 0.00001 8 1PZ -0.03080 -0.00004 0.27694 0.49197 0.50177 9 3 C 1S 0.00005 0.02940 0.00000 0.00000 0.00001 10 1PX 0.00013 0.11661 0.00001 0.00000 0.00000 11 1PY 0.00012 0.00980 0.00001 -0.00001 0.00000 12 1PZ 0.02608 -0.00006 0.57348 0.04891 -0.02445 13 4 C 1S -0.00002 -0.00678 0.00001 -0.00001 -0.00001 14 1PX -0.00006 -0.08316 -0.00002 0.00002 0.00002 15 1PY -0.00007 0.00895 0.00000 0.00002 0.00001 16 1PZ 0.06986 -0.00003 0.27749 -0.46120 -0.48831 17 5 C 1S -0.00002 0.00678 -0.00001 -0.00001 0.00001 18 1PX -0.00006 0.08316 0.00002 0.00002 -0.00002 19 1PY 0.00007 0.00895 0.00000 -0.00002 0.00001 20 1PZ 0.06986 0.00003 -0.27749 -0.46120 0.48833 21 6 C 1S 0.00005 -0.02940 0.00000 0.00000 -0.00001 22 1PX 0.00013 -0.11661 -0.00001 0.00000 0.00000 23 1PY -0.00012 0.00980 0.00001 0.00001 0.00000 24 1PZ 0.02608 0.00006 -0.57348 0.04891 0.02441 25 7 C 1S 0.00019 -0.11635 0.00000 0.00000 0.00000 26 1PX 0.00036 -0.33159 -0.00001 0.00001 0.00001 27 1PY -0.00044 0.27518 -0.00001 0.00000 0.00000 28 1PZ -0.07124 0.00003 0.09254 -0.14209 0.02646 29 8 C 1S 0.00019 0.11635 0.00000 0.00000 0.00000 30 1PX 0.00036 0.33159 0.00001 0.00001 -0.00001 31 1PY 0.00044 0.27518 -0.00001 0.00000 0.00000 32 1PZ -0.07124 -0.00003 -0.09254 -0.14209 -0.02646 33 9 H 1S -0.00008 0.00713 0.00000 0.00001 0.00000 34 10 H 1S 0.00006 0.05828 0.00001 0.00000 0.00001 35 11 H 1S 0.00006 -0.05828 -0.00001 0.00000 -0.00001 36 12 H 1S -0.00008 -0.00713 0.00000 0.00001 0.00000 37 13 H 1S 0.04125 0.03844 -0.06126 0.10101 -0.06505 38 14 H 1S 0.04125 -0.03844 0.06126 0.10101 0.06505 39 15 S 1S 0.00018 0.00000 0.00000 -0.00002 0.00000 40 1PX 0.00002 0.00000 0.00000 0.00002 0.00000 41 1PY 0.00000 -0.06151 0.00001 0.00000 0.00001 42 1PZ 0.07190 0.00000 0.00000 -0.00180 0.00000 43 1D 0 -0.00049 0.00000 0.00000 0.00000 0.00000 44 1D+1 -0.14998 0.00000 0.00000 0.00529 0.00000 45 1D-1 0.00000 -0.00020 -0.00248 0.00000 0.00265 46 1D+2 0.00003 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.17797 0.00000 0.00000 0.00000 48 16 O 1S 0.00387 0.00000 0.00000 0.00113 0.00000 49 1PX -0.49895 0.00000 0.00000 -0.04632 0.00000 50 1PY 0.00000 0.49206 -0.03681 0.00000 -0.00378 51 1PZ 0.46961 0.00000 0.00000 0.01042 0.00000 52 17 O 1S -0.00373 0.00000 0.00000 -0.00114 0.00000 53 1PX 0.50205 0.00000 0.00000 0.04634 0.00000 54 1PY 0.00000 0.49387 0.03684 0.00000 0.00378 55 1PZ 0.46985 0.00000 0.00000 0.01042 0.00000 56 18 H 1S -0.04141 0.03853 0.06125 -0.10100 0.06504 57 19 H 1S -0.04141 -0.03853 -0.06125 -0.10100 -0.06504 31 32 33 34 35 V V V V V Eigenvalues -- -0.00747 0.02409 0.07691 0.09667 0.10709 1 1 C 1S 0.00000 0.01474 0.00000 0.17597 0.06898 2 1PX 0.00000 -0.02853 0.00001 0.36902 0.09764 3 1PY 0.00000 -0.01582 0.00000 0.13684 0.27197 4 1PZ -0.30030 0.00002 -0.38112 0.00000 0.00002 5 2 C 1S 0.00000 0.01474 0.00000 0.17597 -0.06898 6 1PX 0.00000 -0.02853 -0.00001 0.36902 -0.09764 7 1PY 0.00000 0.01582 0.00000 -0.13684 0.27197 8 1PZ -0.30027 0.00002 0.38112 0.00000 -0.00002 9 3 C 1S 0.00000 -0.03429 0.00000 0.01136 0.07897 10 1PX 0.00000 -0.04299 0.00000 0.14160 0.05515 11 1PY 0.00001 -0.02110 -0.00001 -0.00798 0.09421 12 1PZ 0.57126 -0.00002 -0.40339 0.00000 0.00001 13 4 C 1S -0.00001 0.00307 0.00001 0.06918 -0.02268 14 1PX 0.00001 0.00173 -0.00002 0.10654 -0.04371 15 1PY 0.00000 -0.00040 -0.00001 -0.05061 0.08316 16 1PZ -0.28222 0.00001 0.42840 0.00000 0.00000 17 5 C 1S -0.00001 0.00307 -0.00001 0.06918 0.02268 18 1PX 0.00001 0.00173 0.00002 0.10654 0.04371 19 1PY 0.00000 0.00040 -0.00001 0.05061 0.08316 20 1PZ -0.28219 0.00001 -0.42840 0.00000 0.00000 21 6 C 1S 0.00000 -0.03429 0.00000 0.01136 -0.07897 22 1PX 0.00000 -0.04299 0.00000 0.14160 -0.05515 23 1PY -0.00001 0.02110 -0.00001 0.00798 0.09421 24 1PZ 0.57126 -0.00002 0.40339 0.00000 -0.00001 25 7 C 1S -0.00001 -0.16526 0.00000 -0.10617 -0.15731 26 1PX -0.00001 -0.26501 0.00000 0.35819 0.00922 27 1PY 0.00001 0.25932 0.00000 0.12098 0.27049 28 1PZ 0.01254 -0.00004 -0.01154 0.00006 -0.00001 29 8 C 1S -0.00001 -0.16526 0.00000 -0.10617 0.15731 30 1PX -0.00001 -0.26501 0.00000 0.35819 -0.00922 31 1PY -0.00001 -0.25932 0.00000 -0.12098 0.27049 32 1PZ 0.01254 -0.00004 0.01154 0.00006 0.00001 33 9 H 1S 0.00000 0.00379 0.00000 -0.03638 0.06344 34 10 H 1S 0.00001 -0.00823 -0.00001 0.02857 0.04416 35 11 H 1S 0.00001 -0.00823 0.00001 0.02857 -0.04416 36 12 H 1S 0.00000 0.00379 0.00000 -0.03638 -0.06344 37 13 H 1S -0.04289 0.00469 -0.06466 -0.06370 -0.11171 38 14 H 1S -0.04289 0.00469 0.06466 -0.06370 0.11171 39 15 S 1S 0.00003 0.61765 0.00000 0.05182 0.00000 40 1PX -0.00001 -0.04915 0.00000 0.37499 0.00000 41 1PY 0.00000 0.00000 0.00002 0.00000 0.65057 42 1PZ -0.00396 0.00011 0.00000 0.00006 0.00000 43 1D 0 -0.00001 -0.11836 0.00000 -0.08577 0.00000 44 1D+1 0.00265 -0.00011 0.00000 -0.00008 0.00000 45 1D-1 0.00000 0.00000 -0.00044 0.00000 -0.00002 46 1D+2 0.00000 -0.04899 0.00000 -0.11295 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.06971 48 16 O 1S 0.00066 -0.07155 0.00000 -0.05837 0.00000 49 1PX -0.00179 0.16465 0.00000 -0.03036 0.00000 50 1PY 0.00000 0.00000 -0.00148 0.00000 -0.20318 51 1PZ -0.00116 0.31298 0.00000 0.15712 0.00000 52 17 O 1S -0.00066 -0.07148 0.00000 -0.05830 0.00000 53 1PX 0.00181 0.16446 0.00000 -0.03047 0.00000 54 1PY 0.00000 0.00000 0.00147 0.00000 -0.20313 55 1PZ -0.00119 -0.31303 0.00000 -0.15709 0.00000 56 18 H 1S 0.04288 0.00469 0.06465 -0.06377 -0.11169 57 19 H 1S 0.04288 0.00469 -0.06465 -0.06377 0.11169 36 37 38 39 40 V V V V V Eigenvalues -- 0.12246 0.13358 0.13875 0.14559 0.15939 1 1 C 1S -0.17809 0.00000 0.01707 -0.39375 -0.26657 2 1PX -0.23959 -0.00001 -0.18461 -0.20089 0.02990 3 1PY -0.25751 0.00000 0.01438 0.41113 -0.21143 4 1PZ 0.00001 -0.02822 -0.00001 0.00000 -0.00001 5 2 C 1S 0.17809 0.00000 0.01707 0.39375 -0.26657 6 1PX 0.23959 -0.00001 -0.18461 0.20089 0.02990 7 1PY -0.25751 0.00000 -0.01438 0.41113 0.21143 8 1PZ -0.00001 -0.02822 -0.00001 0.00000 -0.00001 9 3 C 1S -0.07672 0.00000 0.00277 -0.03166 -0.03483 10 1PX 0.00740 -0.00001 -0.21089 -0.01754 0.37246 11 1PY -0.10474 0.00000 0.00561 0.12231 0.04011 12 1PZ 0.00001 0.01526 0.00001 0.00000 0.00000 13 4 C 1S 0.03638 0.00000 -0.05615 0.03960 0.01968 14 1PX 0.07719 -0.00001 -0.14674 -0.01225 0.28027 15 1PY -0.13600 0.00000 0.04762 0.14093 -0.03462 16 1PZ -0.00001 -0.00491 -0.00001 0.00000 0.00002 17 5 C 1S -0.03638 0.00000 -0.05615 -0.03960 0.01968 18 1PX -0.07719 -0.00001 -0.14674 0.01225 0.28027 19 1PY -0.13600 0.00000 -0.04762 0.14093 0.03462 20 1PZ 0.00001 -0.00491 -0.00001 0.00000 0.00002 21 6 C 1S 0.07672 0.00000 0.00277 0.03166 -0.03483 22 1PX -0.00740 -0.00001 -0.21089 0.01754 0.37246 23 1PY -0.10474 0.00000 -0.00561 0.12231 -0.04011 24 1PZ -0.00001 0.01526 0.00001 0.00000 0.00000 25 7 C 1S 0.05145 0.00000 0.15718 0.12472 0.05159 26 1PX -0.40719 -0.00002 -0.04014 -0.12261 -0.14715 27 1PY -0.04676 0.00001 -0.23128 -0.13058 -0.14629 28 1PZ -0.00007 0.13904 0.00005 -0.00003 0.00001 29 8 C 1S -0.05145 0.00000 0.15718 -0.12472 0.05159 30 1PX 0.40719 -0.00002 -0.04014 0.12261 -0.14715 31 1PY -0.04677 -0.00001 0.23128 -0.13058 0.14629 32 1PZ 0.00007 0.13904 0.00005 0.00003 0.00001 33 9 H 1S -0.06860 0.00000 0.00917 0.20220 0.07971 34 10 H 1S -0.05329 0.00000 -0.08430 0.03337 0.25106 35 11 H 1S 0.05329 0.00000 -0.08430 -0.03337 0.25106 36 12 H 1S 0.06860 0.00000 0.00917 -0.20220 0.07971 37 13 H 1S 0.03475 0.20787 0.03152 -0.00452 0.07351 38 14 H 1S -0.03475 0.20787 0.03152 0.00452 0.07351 39 15 S 1S 0.00000 -0.00008 0.01135 0.00000 0.01487 40 1PX 0.00000 -0.00013 0.67161 0.00000 0.23037 41 1PY 0.45682 0.00000 0.00000 -0.10599 0.00000 42 1PZ 0.00000 0.69827 0.00005 0.00000 0.00003 43 1D 0 0.00000 0.00011 -0.15641 0.00000 -0.05465 44 1D+1 0.00000 -0.32209 -0.00012 0.00000 -0.00005 45 1D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 -0.10753 0.00000 -0.00107 47 1D-2 0.02857 0.00000 0.00000 -0.04518 0.00000 48 16 O 1S 0.00000 -0.14809 -0.08894 0.00000 -0.03195 49 1PX 0.00000 0.23987 -0.07778 0.00000 -0.02297 50 1PY -0.12858 0.00000 0.00000 0.03759 0.00000 51 1PZ 0.00000 0.13426 0.21776 0.00000 0.07792 52 17 O 1S 0.00000 0.14814 -0.08886 0.00000 -0.03192 53 1PX 0.00000 -0.23983 -0.07790 0.00000 -0.02302 54 1PY -0.12856 0.00000 0.00000 0.03758 0.00000 55 1PZ 0.00000 0.13462 -0.21770 0.00000 -0.07790 56 18 H 1S 0.03483 -0.20785 0.03141 -0.00448 0.07346 57 19 H 1S -0.03483 -0.20785 0.03141 0.00448 0.07346 41 42 43 44 45 V V V V V Eigenvalues -- 0.16282 0.16476 0.16962 0.17226 0.17726 1 1 C 1S 0.12709 0.27223 -0.00012 -0.19133 0.00000 2 1PX -0.09091 -0.30462 0.00008 0.25974 0.00004 3 1PY -0.25142 0.08920 0.00001 -0.13499 0.00000 4 1PZ -0.00001 -0.00003 -0.09080 0.00000 -0.03915 5 2 C 1S -0.12709 -0.27223 0.00012 -0.19133 0.00000 6 1PX 0.09091 0.30462 -0.00008 0.25974 0.00004 7 1PY -0.25142 0.08920 0.00001 0.13499 0.00000 8 1PZ 0.00001 0.00003 0.09080 0.00000 -0.03915 9 3 C 1S 0.06942 0.06977 -0.00003 0.36869 0.00005 10 1PX -0.12883 0.47205 -0.00014 0.00190 -0.00001 11 1PY 0.15591 0.07138 -0.00002 0.33892 0.00002 12 1PZ -0.00001 -0.00002 -0.03659 -0.00001 0.01687 13 4 C 1S 0.15849 0.16977 -0.00007 -0.18390 -0.00001 14 1PX -0.08289 0.22680 -0.00007 -0.26836 -0.00004 15 1PY 0.54340 -0.02867 -0.00003 0.12524 0.00001 16 1PZ 0.00001 0.00001 0.01432 0.00000 -0.00502 17 5 C 1S -0.15849 -0.16977 0.00007 -0.18390 -0.00001 18 1PX 0.08289 -0.22680 0.00007 -0.26836 -0.00004 19 1PY 0.54340 -0.02867 -0.00003 -0.12524 -0.00001 20 1PZ -0.00001 -0.00001 -0.01432 0.00000 -0.00502 21 6 C 1S -0.06942 -0.06977 0.00003 0.36869 0.00005 22 1PX 0.12883 -0.47205 0.00014 0.00190 -0.00001 23 1PY 0.15591 0.07138 -0.00002 -0.33892 -0.00002 24 1PZ 0.00001 0.00002 0.03659 -0.00001 0.01687 25 7 C 1S -0.03371 -0.01252 -0.00004 -0.01665 -0.00010 26 1PX -0.06588 0.01831 -0.00009 -0.01682 -0.00006 27 1PY -0.04349 -0.04943 0.00000 0.04153 0.00000 28 1PZ 0.00002 0.00013 0.42731 -0.00004 0.40664 29 8 C 1S 0.03371 0.01252 0.00004 -0.01665 -0.00010 30 1PX 0.06588 -0.01831 0.00009 -0.01682 -0.00006 31 1PY -0.04349 -0.04943 0.00000 -0.04153 0.00000 32 1PZ -0.00002 -0.00013 -0.42731 -0.00004 0.40664 33 9 H 1S 0.11806 0.01854 0.00000 0.04454 -0.00002 34 10 H 1S 0.08714 0.05575 -0.00002 -0.02361 -0.00002 35 11 H 1S -0.08714 -0.05575 0.00002 -0.02361 -0.00002 36 12 H 1S -0.11806 -0.01854 0.00000 0.04454 -0.00002 37 13 H 1S 0.06629 0.04195 0.39110 -0.00474 0.34003 38 14 H 1S -0.06629 -0.04195 -0.39110 -0.00474 0.34003 39 15 S 1S 0.00000 0.00000 0.00000 0.02078 0.00004 40 1PX 0.00000 0.00000 0.00000 0.00720 -0.00009 41 1PY 0.05314 -0.04739 0.00008 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00004 -0.37148 43 1D 0 0.00000 0.00000 0.00000 0.00088 -0.00001 44 1D+1 0.00000 0.00000 0.00000 -0.00002 0.13387 45 1D-1 0.00000 0.00002 0.05812 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.01317 0.00005 47 1D-2 0.00868 -0.01364 0.00003 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 -0.00389 0.07815 49 1PX 0.00000 0.00000 0.00000 0.00468 -0.11201 50 1PY -0.01553 0.01274 -0.00830 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.01227 -0.07104 52 17 O 1S 0.00000 0.00000 0.00000 -0.00387 -0.07814 53 1PX 0.00000 0.00000 0.00000 0.00465 0.11202 54 1PY -0.01552 0.01274 0.00824 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 -0.01226 -0.07113 56 18 H 1S 0.06626 0.04171 -0.39103 -0.00467 -0.33987 57 19 H 1S -0.06626 -0.04171 0.39103 -0.00467 -0.33987 46 47 48 49 50 V V V V V Eigenvalues -- 0.18793 0.19785 0.20411 0.20669 0.20946 1 1 C 1S -0.06638 0.05869 -0.07722 -0.01952 0.08735 2 1PX 0.20230 -0.05015 -0.05110 -0.09850 -0.00206 3 1PY -0.04112 0.06965 -0.10794 -0.06597 0.07107 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 5 2 C 1S 0.06638 0.05869 -0.07722 0.01952 0.08735 6 1PX -0.20230 -0.05015 -0.05110 0.09850 -0.00206 7 1PY -0.04112 -0.06965 0.10794 -0.06597 -0.07107 8 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 9 3 C 1S -0.32935 -0.22410 0.15701 0.08081 0.12357 10 1PX 0.09400 -0.11931 0.04897 -0.01249 -0.19857 11 1PY -0.12041 0.25391 -0.19028 -0.11222 -0.12659 12 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.43519 -0.14782 -0.01029 -0.05082 -0.29382 14 1PX 0.09885 0.08919 0.02753 0.13669 0.14847 15 1PY 0.06550 0.08627 0.02658 0.13474 0.24594 16 1PZ -0.00002 0.00001 0.00000 0.00001 0.00002 17 5 C 1S -0.43519 -0.14782 -0.01029 0.05082 -0.29382 18 1PX -0.09885 0.08919 0.02753 -0.13669 0.14847 19 1PY 0.06550 -0.08627 -0.02658 0.13474 -0.24594 20 1PZ 0.00002 0.00001 0.00000 -0.00001 0.00002 21 6 C 1S 0.32935 -0.22410 0.15701 -0.08081 0.12357 22 1PX -0.09400 -0.11931 0.04897 0.01249 -0.19857 23 1PY -0.12041 -0.25391 0.19028 -0.11222 0.12659 24 1PZ -0.00001 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.06031 0.16539 0.33879 0.34248 -0.11468 26 1PX 0.04505 0.03709 -0.03900 -0.00306 0.03194 27 1PY 0.10535 0.13437 0.19299 0.20289 -0.04853 28 1PZ 0.00002 0.00006 0.00006 0.00005 -0.00002 29 8 C 1S -0.06031 0.16539 0.33879 -0.34248 -0.11468 30 1PX -0.04505 0.03709 -0.03900 0.00306 0.03194 31 1PY 0.10535 -0.13437 -0.19299 0.20289 0.04853 32 1PZ -0.00002 0.00006 0.00006 -0.00005 -0.00002 33 9 H 1S 0.15139 0.40140 -0.27403 -0.16481 -0.20216 34 10 H 1S -0.24163 0.21196 0.04322 0.20212 0.41546 35 11 H 1S 0.24163 0.21196 0.04322 -0.20212 0.41546 36 12 H 1S -0.15139 0.40140 -0.27403 0.16481 -0.20216 37 13 H 1S -0.09883 -0.18639 -0.30181 -0.31076 0.09279 38 14 H 1S 0.09883 -0.18639 -0.30181 0.31076 0.09278 39 15 S 1S 0.00000 -0.00358 0.00234 0.00000 -0.00058 40 1PX 0.00000 -0.01173 0.04498 0.00000 -0.02583 41 1PY -0.00974 0.00000 0.00000 -0.09970 0.00000 42 1PZ 0.00000 -0.00005 -0.00005 0.00000 0.00001 43 1D 0 0.00000 -0.00318 -0.02329 0.00000 0.01116 44 1D+1 0.00000 0.00002 0.00001 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00002 0.00000 46 1D+2 0.00000 -0.03019 -0.03442 0.00000 0.00587 47 1D-2 0.00930 0.00000 0.00000 -0.03962 0.00000 48 16 O 1S 0.00000 0.00470 -0.00095 0.00000 0.00169 49 1PX 0.00000 -0.00566 -0.01627 0.00000 0.00675 50 1PY 0.00331 0.00000 0.00000 0.03775 0.00000 51 1PZ 0.00000 -0.00917 0.00652 0.00000 -0.00536 52 17 O 1S 0.00000 0.00468 -0.00097 0.00000 0.00170 53 1PX 0.00000 -0.00564 -0.01625 0.00000 0.00674 54 1PY 0.00332 0.00000 0.00000 0.03775 0.00000 55 1PZ 0.00000 0.00915 -0.00653 0.00000 0.00536 56 18 H 1S -0.09886 -0.18648 -0.30194 -0.31086 0.09283 57 19 H 1S 0.09886 -0.18648 -0.30194 0.31086 0.09283 51 52 53 54 55 V V V V V Eigenvalues -- 0.21151 0.21495 0.32222 0.32731 0.32961 1 1 C 1S 0.00576 0.12462 -0.00864 0.00000 0.01176 2 1PX 0.10839 -0.15447 -0.01825 0.00000 0.00074 3 1PY -0.12643 -0.13907 0.00352 0.00000 0.01000 4 1PZ 0.00000 0.00000 0.00000 0.00471 0.00000 5 2 C 1S -0.00576 -0.12462 0.00864 0.00000 0.01176 6 1PX -0.10839 0.15447 0.01825 0.00000 0.00074 7 1PY -0.12643 -0.13907 0.00352 0.00000 -0.01000 8 1PZ 0.00000 0.00000 0.00000 -0.00471 0.00000 9 3 C 1S -0.28347 0.00441 0.00353 0.00000 -0.00426 10 1PX -0.02468 -0.00061 -0.00037 0.00000 -0.00575 11 1PY 0.15909 0.33593 0.00233 0.00000 -0.00168 12 1PZ -0.00001 0.00000 0.00000 0.00094 0.00000 13 4 C 1S -0.20686 -0.06758 -0.00103 0.00000 -0.00048 14 1PX 0.31222 -0.27153 -0.00153 0.00000 0.00066 15 1PY -0.07754 -0.20493 0.00050 0.00000 0.00060 16 1PZ 0.00002 -0.00001 0.00000 -0.00007 0.00000 17 5 C 1S 0.20686 0.06758 0.00103 0.00000 -0.00048 18 1PX -0.31222 0.27153 0.00153 0.00000 0.00066 19 1PY -0.07754 -0.20493 0.00050 0.00000 -0.00060 20 1PZ -0.00002 0.00001 0.00000 0.00007 0.00000 21 6 C 1S 0.28347 -0.00441 -0.00353 0.00000 -0.00426 22 1PX 0.02468 0.00061 0.00037 0.00000 -0.00575 23 1PY 0.15909 0.33593 0.00233 0.00000 0.00168 24 1PZ 0.00001 0.00000 0.00000 -0.00094 0.00000 25 7 C 1S -0.02322 0.17278 0.08315 -0.00001 -0.01542 26 1PX 0.00364 -0.01252 0.05998 0.00000 0.01349 27 1PY 0.01371 0.09315 -0.08233 0.00000 0.04596 28 1PZ 0.00000 0.00001 0.00000 -0.04345 -0.00001 29 8 C 1S 0.02322 -0.17278 -0.08315 0.00001 -0.01542 30 1PX -0.00364 0.01252 -0.05998 0.00000 0.01349 31 1PY 0.01371 0.09315 -0.08233 0.00000 -0.04596 32 1PZ 0.00000 -0.00001 0.00000 0.04345 -0.00001 33 9 H 1S 0.32452 0.26950 -0.00162 0.00000 0.00053 34 10 H 1S 0.33617 -0.23608 -0.00004 0.00000 0.00048 35 11 H 1S -0.33617 0.23608 0.00004 0.00000 0.00048 36 12 H 1S -0.32452 -0.26950 0.00162 0.00000 0.00053 37 13 H 1S 0.01242 -0.14027 -0.00996 -0.01347 -0.00542 38 14 H 1S -0.01242 0.14027 0.00996 0.01347 -0.00542 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02804 40 1PX 0.00000 0.00000 0.00000 0.00000 -0.01587 41 1PY 0.01772 -0.04758 -0.04422 0.00001 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00002 43 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63919 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00012 45 1D-1 0.00000 0.00001 0.00005 0.98351 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.74199 47 1D-2 0.01434 -0.02163 0.97616 -0.00006 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.02362 49 1PX 0.00000 0.00000 0.00000 0.00000 -0.12838 50 1PY -0.00617 0.01818 -0.06820 -0.11869 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00060 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.02363 53 1PX 0.00000 0.00000 0.00000 0.00000 -0.12836 54 1PY -0.00616 0.01818 -0.06812 0.11866 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 56 18 H 1S 0.01243 -0.14030 -0.00995 0.01347 -0.00542 57 19 H 1S -0.01243 0.14030 0.00995 -0.01347 -0.00542 56 57 V V Eigenvalues -- 0.34536 0.36205 1 1 C 1S 0.00709 0.00001 2 1PX -0.00489 0.00000 3 1PY 0.00618 0.00000 4 1PZ 0.00000 -0.00078 5 2 C 1S 0.00709 0.00001 6 1PX -0.00489 0.00000 7 1PY -0.00618 0.00000 8 1PZ 0.00000 -0.00078 9 3 C 1S -0.00330 0.00000 10 1PX -0.00277 0.00000 11 1PY -0.00244 0.00000 12 1PZ 0.00000 0.00000 13 4 C 1S 0.00022 0.00000 14 1PX 0.00065 0.00000 15 1PY -0.00002 0.00000 16 1PZ 0.00000 -0.00001 17 5 C 1S 0.00022 0.00000 18 1PX 0.00065 0.00000 19 1PY 0.00002 0.00000 20 1PZ 0.00000 -0.00001 21 6 C 1S -0.00330 0.00000 22 1PX -0.00277 0.00000 23 1PY 0.00244 0.00000 24 1PZ 0.00000 0.00000 25 7 C 1S 0.04943 0.00004 26 1PX 0.05781 0.00004 27 1PY -0.02287 -0.00002 28 1PZ -0.00001 0.01644 29 8 C 1S 0.04943 0.00004 30 1PX 0.05781 0.00004 31 1PY 0.02287 0.00002 32 1PZ -0.00001 0.01644 33 9 H 1S 0.00084 0.00000 34 10 H 1S 0.00007 0.00000 35 11 H 1S 0.00007 0.00000 36 12 H 1S 0.00084 0.00000 37 13 H 1S -0.01285 0.00875 38 14 H 1S -0.01285 0.00875 39 15 S 1S 0.08001 0.00010 40 1PX 0.14437 0.00018 41 1PY 0.00000 0.00000 42 1PZ -0.00018 0.23457 43 1D 0 0.69121 0.00042 44 1D+1 -0.00067 0.91170 45 1D-1 0.00000 0.00000 46 1D+2 0.64292 0.00052 47 1D-2 0.00000 0.00000 48 16 O 1S -0.07077 -0.09843 49 1PX 0.10146 0.07070 50 1PY 0.00000 0.00000 51 1PZ 0.13666 0.20460 52 17 O 1S -0.07088 0.09825 53 1PX 0.10151 -0.07044 54 1PY 0.00000 0.00000 55 1PZ -0.13703 0.20437 56 18 H 1S -0.01283 -0.00876 57 19 H 1S -0.01283 -0.00876 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX -0.01708 0.92099 3 1PY -0.01213 -0.03201 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.29167 -0.00090 -0.48816 -0.00001 1.08286 6 1PX -0.00090 0.10067 -0.00306 0.00000 -0.01708 7 1PY 0.48816 0.00306 -0.63611 0.00000 0.01213 8 1PZ -0.00001 0.00000 0.00000 0.62557 0.00000 9 3 C 1S -0.00858 -0.00236 0.00732 0.00000 0.30566 10 1PX -0.01627 -0.00134 0.01845 0.00000 0.44499 11 1PY -0.02105 -0.01785 0.02027 0.00000 0.25568 12 1PZ 0.00000 0.00000 0.00000 0.00661 -0.00001 13 4 C 1S -0.02575 0.01350 0.00751 -0.00001 -0.00485 14 1PX -0.01402 0.00132 0.01463 0.00001 -0.02197 15 1PY -0.00885 0.01442 -0.01586 0.00000 0.00218 16 1PZ 0.00000 0.00000 0.00001 -0.33105 0.00000 17 5 C 1S -0.00485 -0.00221 -0.00432 0.00000 -0.02575 18 1PX -0.02197 0.00330 -0.02749 0.00000 -0.01402 19 1PY -0.00218 0.00580 0.00336 0.00000 0.00885 20 1PZ 0.00000 0.00000 0.00000 -0.00926 0.00000 21 6 C 1S 0.30566 -0.40705 0.24909 0.00000 -0.00858 22 1PX 0.44499 -0.43044 0.34060 0.00001 -0.01627 23 1PY -0.25568 0.31461 -0.08258 -0.00001 0.02105 24 1PZ 0.00000 0.00000 -0.00001 0.68391 0.00000 25 7 C 1S 0.24426 0.38001 0.18927 0.00001 -0.02304 26 1PX -0.44497 -0.54465 -0.34112 -0.00001 0.00724 27 1PY -0.20440 -0.28557 -0.05120 -0.00002 0.03906 28 1PZ -0.00004 -0.00006 -0.00003 0.14301 0.00000 29 8 C 1S -0.02304 -0.01246 0.01618 0.00000 0.24426 30 1PX 0.00724 -0.00805 -0.04116 0.00000 -0.44497 31 1PY -0.03906 -0.00557 0.02818 0.00000 0.20440 32 1PZ 0.00000 0.00000 0.00000 -0.04852 -0.00004 33 9 H 1S 0.04645 0.00184 -0.06312 0.00000 -0.01089 34 10 H 1S 0.00657 -0.00721 -0.00402 0.00000 0.04760 35 11 H 1S 0.04760 -0.04887 0.03378 0.00000 0.00657 36 12 H 1S -0.01089 0.02610 0.00150 0.00000 0.04645 37 13 H 1S 0.01198 0.01426 0.01765 -0.03080 0.02392 38 14 H 1S 0.02392 0.00111 -0.02892 0.05603 0.01198 39 15 S 1S -0.02054 -0.00979 0.01760 -0.00001 -0.02054 40 1PX -0.01671 -0.04436 -0.01059 0.00000 -0.01671 41 1PY 0.00749 -0.00579 -0.01867 0.00000 -0.00749 42 1PZ -0.00001 -0.00001 0.00000 0.00832 -0.00001 43 1D 0 0.01028 0.00666 -0.00057 0.00000 0.01028 44 1D+1 0.00001 0.00001 0.00000 -0.00468 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00362 0.00000 46 1D+2 0.01997 0.03275 0.00871 0.00000 0.01997 47 1D-2 -0.00801 -0.01054 0.00702 0.00000 0.00801 48 16 O 1S 0.00662 0.00973 0.00101 -0.00200 0.00662 49 1PX -0.00342 0.00102 0.00493 0.00380 -0.00342 50 1PY 0.00512 0.00866 0.01253 -0.00530 -0.00512 51 1PZ -0.02465 -0.02767 -0.00135 0.00163 -0.02465 52 17 O 1S 0.00661 0.00972 0.00101 0.00200 0.00661 53 1PX -0.00340 0.00105 0.00494 -0.00380 -0.00340 54 1PY 0.00512 0.00866 0.01253 0.00530 -0.00512 55 1PZ 0.02465 0.02767 0.00135 0.00164 0.02465 56 18 H 1S 0.01199 0.01427 0.01767 0.03081 0.02393 57 19 H 1S 0.02393 0.00111 -0.02892 -0.05602 0.01199 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.03201 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S -0.40705 -0.24909 0.00000 1.10634 10 1PX -0.43044 -0.34060 0.00001 -0.00701 0.97272 11 1PY -0.31461 -0.08258 0.00001 -0.07238 -0.00311 12 1PZ 0.00000 0.00001 0.68391 0.00000 0.00000 13 4 C 1S -0.00221 0.00432 0.00000 0.28969 -0.41741 14 1PX 0.00330 0.02749 0.00000 0.43083 -0.45443 15 1PY -0.00580 0.00336 0.00000 -0.24167 0.32719 16 1PZ 0.00000 0.00000 -0.00926 0.00001 -0.00001 17 5 C 1S 0.01350 -0.00751 -0.00001 0.00134 0.00154 18 1PX 0.00132 -0.01463 0.00001 -0.00971 0.01021 19 1PY -0.01442 -0.01586 0.00000 0.00705 -0.02354 20 1PZ 0.00000 -0.00001 -0.33105 0.00000 0.00000 21 6 C 1S -0.00236 -0.00732 0.00000 -0.02085 0.00642 22 1PX -0.00134 -0.01845 0.00000 0.00642 -0.01756 23 1PY 0.01785 0.02027 0.00000 0.01483 -0.00423 24 1PZ 0.00000 0.00000 0.00661 0.00000 0.00000 25 7 C 1S -0.01246 -0.01618 0.00000 0.01852 0.02506 26 1PX -0.00805 0.04116 0.00000 -0.03565 -0.04754 27 1PY 0.00557 0.02818 0.00000 -0.01374 -0.01869 28 1PZ 0.00000 0.00000 -0.04852 0.00000 -0.00001 29 8 C 1S 0.38001 -0.18927 0.00001 -0.01381 -0.01583 30 1PX -0.54465 0.34112 -0.00001 0.03072 0.03625 31 1PY 0.28557 -0.05120 0.00002 0.01155 -0.00587 32 1PZ -0.00006 0.00003 0.14301 0.00000 0.00000 33 9 H 1S 0.02610 -0.00150 0.00000 0.57093 -0.00491 34 10 H 1S -0.04887 -0.03378 0.00000 -0.01917 0.01375 35 11 H 1S -0.00721 0.00402 0.00000 0.04498 -0.05363 36 12 H 1S 0.00184 0.06312 0.00000 0.00842 -0.00049 37 13 H 1S 0.00111 0.02892 0.05603 -0.00052 -0.00071 38 14 H 1S 0.01426 -0.01765 -0.03080 -0.00277 -0.00168 39 15 S 1S -0.00979 -0.01760 -0.00001 0.02492 0.03086 40 1PX -0.04436 0.01059 0.00000 -0.01706 -0.01563 41 1PY 0.00579 -0.01867 0.00000 -0.01965 -0.02368 42 1PZ -0.00001 0.00000 0.00832 0.00000 0.00000 43 1D 0 0.00666 0.00057 0.00000 -0.00752 -0.00872 44 1D+1 0.00001 0.00000 -0.00468 0.00000 0.00000 45 1D-1 0.00000 0.00000 -0.00362 0.00000 0.00000 46 1D+2 0.03275 -0.00871 0.00000 -0.00358 -0.00623 47 1D-2 0.01054 0.00702 0.00000 0.00518 0.00409 48 16 O 1S 0.00973 -0.00101 -0.00200 -0.00073 -0.00156 49 1PX 0.00102 -0.00493 0.00380 0.00785 0.00906 50 1PY -0.00866 0.01253 0.00530 0.00802 0.00959 51 1PZ -0.02767 0.00135 0.00163 0.00915 0.01198 52 17 O 1S 0.00972 -0.00101 0.00200 -0.00073 -0.00156 53 1PX 0.00105 -0.00494 -0.00380 0.00785 0.00905 54 1PY -0.00866 0.01253 -0.00530 0.00802 0.00959 55 1PZ 0.02767 -0.00135 0.00164 -0.00915 -0.01198 56 18 H 1S 0.00111 0.02892 -0.05602 -0.00052 -0.00071 57 19 H 1S 0.01427 -0.01767 0.03081 -0.00278 -0.00169 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.25487 0.00001 1.10575 14 1PX 0.32407 -0.00003 -0.06382 1.03959 15 1PY -0.09051 0.00000 -0.03274 0.04365 0.99563 16 1PZ 0.00001 0.64556 0.00000 0.00000 0.00000 17 5 C 1S -0.01149 0.00000 0.29247 0.01026 0.49346 18 1PX 0.00718 0.00000 0.01026 0.10357 -0.00065 19 1PY 0.01928 0.00000 -0.49346 0.00065 -0.64296 20 1PZ 0.00000 -0.00007 0.00001 -0.00003 -0.00001 21 6 C 1S -0.01483 0.00000 0.00134 -0.00971 -0.00705 22 1PX 0.00423 0.00000 0.00154 0.01021 0.02354 23 1PY 0.00852 0.00000 0.01149 -0.00718 0.01928 24 1PZ 0.00000 -0.32440 0.00000 0.00000 0.00000 25 7 C 1S 0.01733 0.00000 0.00406 0.00181 -0.00036 26 1PX -0.02905 0.00000 -0.00908 -0.00330 -0.00094 27 1PY -0.01184 0.00000 -0.00443 -0.00211 -0.00023 28 1PZ 0.00000 -0.00895 0.00000 0.00000 0.00000 29 8 C 1S 0.00829 0.00000 0.02322 0.03284 -0.01608 30 1PX 0.01490 0.00000 -0.03875 -0.05226 0.02862 31 1PY 0.00413 0.00000 0.01164 0.01883 -0.00888 32 1PZ 0.00000 -0.05563 0.00000 0.00000 0.00000 33 9 H 1S -0.79650 0.00001 -0.01618 -0.01575 0.00648 34 10 H 1S -0.01304 -0.00001 0.57048 -0.69130 -0.39921 35 11 H 1S 0.03488 0.00000 -0.01895 -0.00421 -0.01882 36 12 H 1S 0.00368 0.00000 0.04321 0.00210 0.06263 37 13 H 1S -0.00109 0.00449 -0.00095 -0.00127 0.00022 38 14 H 1S -0.00024 0.05788 0.00276 0.00412 -0.00143 39 15 S 1S 0.01435 -0.00001 -0.00405 -0.00642 0.00130 40 1PX -0.00980 0.00000 -0.00038 -0.00078 0.00046 41 1PY -0.00895 0.00000 0.00306 0.00620 -0.00311 42 1PZ 0.00000 -0.00426 0.00000 0.00000 0.00000 43 1D 0 -0.00402 0.00000 0.00173 0.00237 -0.00079 44 1D+1 0.00000 0.00230 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00217 0.00000 0.00000 0.00000 46 1D+2 -0.00216 0.00000 0.00298 0.00406 -0.00131 47 1D-2 0.00191 0.00000 -0.00057 -0.00051 0.00053 48 16 O 1S -0.00034 0.00113 0.00077 0.00118 -0.00036 49 1PX 0.00447 -0.00149 -0.00113 -0.00160 0.00039 50 1PY 0.00451 -0.00175 -0.00152 -0.00280 0.00178 51 1PZ 0.00516 -0.00036 -0.00355 -0.00506 0.00162 52 17 O 1S -0.00034 -0.00113 0.00077 0.00118 -0.00036 53 1PX 0.00447 0.00148 -0.00113 -0.00160 0.00039 54 1PY 0.00451 0.00175 -0.00152 -0.00280 0.00178 55 1PZ -0.00516 -0.00036 0.00355 0.00506 -0.00162 56 18 H 1S -0.00109 -0.00449 -0.00094 -0.00128 0.00022 57 19 H 1S -0.00025 -0.05788 0.00276 0.00412 -0.00143 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00001 1.10575 18 1PX -0.00003 -0.06382 1.03959 19 1PY 0.00001 0.03274 -0.04365 0.99563 20 1PZ 0.68500 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.28969 0.43083 0.24167 0.00001 22 1PX 0.00000 -0.41741 -0.45443 -0.32719 -0.00001 23 1PY 0.00000 -0.25487 -0.32407 -0.09051 -0.00001 24 1PZ -0.00007 0.00001 -0.00003 0.00000 0.64556 25 7 C 1S 0.00000 0.02322 0.03284 0.01608 0.00000 26 1PX 0.00000 -0.03875 -0.05226 -0.02862 0.00000 27 1PY 0.00000 -0.01164 -0.01883 -0.00888 0.00000 28 1PZ 0.03602 0.00000 0.00000 0.00000 -0.01096 29 8 C 1S 0.00000 0.00406 0.00181 0.00036 0.00000 30 1PX 0.00000 -0.00908 -0.00330 0.00094 0.00000 31 1PY 0.00000 0.00443 0.00211 -0.00023 0.00000 32 1PZ -0.01096 0.00000 0.00000 0.00000 0.03602 33 9 H 1S 0.00000 0.04321 0.00210 -0.06263 0.00000 34 10 H 1S -0.00004 -0.01895 -0.00421 0.01882 0.00000 35 11 H 1S 0.00000 0.57048 -0.69130 0.39921 -0.00004 36 12 H 1S 0.00000 -0.01618 -0.01575 -0.00648 0.00000 37 13 H 1S -0.03808 0.00276 0.00412 0.00143 0.00059 38 14 H 1S 0.00059 -0.00095 -0.00127 -0.00022 -0.03808 39 15 S 1S 0.00000 -0.00405 -0.00642 -0.00130 0.00000 40 1PX 0.00000 -0.00038 -0.00078 -0.00046 0.00000 41 1PY 0.00000 -0.00306 -0.00620 -0.00311 0.00000 42 1PZ 0.00090 0.00000 0.00000 0.00000 0.00090 43 1D 0 0.00000 0.00173 0.00237 0.00079 0.00000 44 1D+1 -0.00032 0.00000 0.00000 0.00000 -0.00032 45 1D-1 0.00142 0.00000 0.00000 0.00000 -0.00142 46 1D+2 0.00000 0.00298 0.00406 0.00131 0.00000 47 1D-2 0.00000 0.00057 0.00051 0.00053 0.00000 48 16 O 1S -0.00030 0.00077 0.00118 0.00036 -0.00030 49 1PX 0.00022 -0.00113 -0.00160 -0.00039 0.00022 50 1PY -0.00221 0.00152 0.00280 0.00178 0.00221 51 1PZ -0.00005 -0.00355 -0.00506 -0.00162 -0.00005 52 17 O 1S 0.00030 0.00077 0.00118 0.00036 0.00030 53 1PX -0.00021 -0.00113 -0.00160 -0.00039 -0.00021 54 1PY 0.00221 0.00152 0.00280 0.00178 -0.00221 55 1PZ -0.00006 0.00355 0.00506 0.00162 -0.00006 56 18 H 1S 0.03808 0.00276 0.00412 0.00143 -0.00058 57 19 H 1S -0.00058 -0.00094 -0.00128 -0.00022 0.03808 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX -0.00701 0.97272 23 1PY 0.07238 0.00311 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 C 1S -0.01381 -0.01583 -0.00829 0.00000 1.14666 26 1PX 0.03072 0.03625 -0.01490 0.00000 0.09448 27 1PY -0.01155 0.00587 0.00413 0.00000 -0.03331 28 1PZ 0.00000 0.00000 0.00000 -0.05563 0.00001 29 8 C 1S 0.01852 0.02506 -0.01733 0.00000 -0.04343 30 1PX -0.03565 -0.04754 0.02905 0.00000 -0.03069 31 1PY 0.01374 0.01869 -0.01184 0.00000 -0.06914 32 1PZ 0.00000 -0.00001 0.00000 -0.00895 -0.00001 33 9 H 1S 0.00842 -0.00049 -0.00368 0.00000 -0.00779 34 10 H 1S 0.04498 -0.05363 -0.03488 0.00000 0.00528 35 11 H 1S -0.01917 0.01375 0.01304 -0.00001 -0.00716 36 12 H 1S 0.57093 -0.00491 0.79650 0.00001 -0.01147 37 13 H 1S -0.00277 -0.00168 0.00024 0.05788 0.50242 38 14 H 1S -0.00052 -0.00071 0.00109 0.00449 0.01555 39 15 S 1S 0.02492 0.03086 -0.01435 -0.00001 0.20142 40 1PX -0.01706 -0.01563 0.00980 0.00000 -0.21856 41 1PY 0.01965 0.02368 -0.00895 0.00000 0.28059 42 1PZ 0.00000 0.00000 0.00000 -0.00426 0.00001 43 1D 0 -0.00752 -0.00872 0.00402 0.00000 -0.07115 44 1D+1 0.00000 0.00000 0.00000 0.00230 -0.00001 45 1D-1 0.00000 0.00000 0.00000 -0.00217 0.00000 46 1D+2 -0.00358 -0.00623 0.00216 0.00000 -0.01184 47 1D-2 -0.00518 -0.00409 0.00191 0.00000 -0.09767 48 16 O 1S -0.00073 -0.00156 0.00034 0.00113 0.00231 49 1PX 0.00785 0.00906 -0.00447 -0.00149 0.07538 50 1PY -0.00802 -0.00959 0.00451 0.00175 -0.08228 51 1PZ 0.00915 0.01198 -0.00516 -0.00036 0.04459 52 17 O 1S -0.00073 -0.00156 0.00034 -0.00113 0.00231 53 1PX 0.00785 0.00905 -0.00447 0.00148 0.07536 54 1PY -0.00802 -0.00959 0.00451 -0.00175 -0.08228 55 1PZ -0.00915 -0.01198 0.00516 -0.00036 -0.04462 56 18 H 1S -0.00278 -0.00169 0.00025 -0.05788 0.50244 57 19 H 1S -0.00052 -0.00071 0.00109 -0.00449 0.01555 26 27 28 29 30 26 1PX 1.15816 27 1PY -0.07501 1.23314 28 1PZ 0.00001 -0.00002 1.25915 29 8 C 1S -0.03069 0.06914 -0.00001 1.14666 30 1PX -0.07624 0.07530 -0.00001 0.09448 1.15816 31 1PY -0.07530 0.10828 -0.00002 0.03331 0.07501 32 1PZ -0.00001 0.00002 0.00039 0.00001 0.00001 33 9 H 1S 0.01278 0.00875 0.00000 -0.01147 0.01806 34 10 H 1S -0.00934 -0.00299 0.00000 -0.00716 0.01451 35 11 H 1S 0.01451 0.00383 0.00000 0.00528 -0.00934 36 12 H 1S 0.01806 0.00919 0.00000 -0.00779 0.01278 37 13 H 1S 0.09928 0.46845 -0.66693 0.01555 0.01704 38 14 H 1S 0.01704 -0.01854 -0.00006 0.50242 0.09928 39 15 S 1S 0.28823 -0.31876 0.00003 0.20142 0.28823 40 1PX -0.18296 0.30357 -0.00002 -0.21856 -0.18296 41 1PY 0.34703 -0.29336 0.00003 -0.28059 -0.34703 42 1PZ 0.00002 -0.00003 0.10033 0.00001 0.00002 43 1D 0 -0.09488 0.09503 -0.00001 -0.07115 -0.09488 44 1D+1 -0.00002 0.00002 -0.04934 -0.00001 -0.00002 45 1D-1 -0.00001 0.00000 0.03564 0.00000 0.00001 46 1D+2 -0.04873 -0.01524 0.00000 -0.01184 -0.04873 47 1D-2 -0.10628 0.13105 -0.00001 0.09767 0.10628 48 16 O 1S -0.00577 -0.00507 -0.01915 0.00231 -0.00577 49 1PX 0.08661 -0.09624 0.02214 0.07538 0.08661 50 1PY -0.08565 0.07716 -0.00308 0.08228 0.08565 51 1PZ 0.07985 -0.07221 0.01374 0.04459 0.07985 52 17 O 1S -0.00576 -0.00507 0.01915 0.00231 -0.00576 53 1PX 0.08657 -0.09619 -0.02211 0.07536 0.08657 54 1PY -0.08564 0.07714 0.00307 0.08228 0.08564 55 1PZ -0.07989 0.07225 0.01373 -0.04462 -0.07989 56 18 H 1S 0.09914 0.46850 0.66691 0.01555 0.01704 57 19 H 1S 0.01704 -0.01854 0.00006 0.50244 0.09914 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00002 1.25915 33 9 H 1S -0.00919 0.00000 0.84247 34 10 H 1S -0.00383 0.00000 -0.01294 0.84885 35 11 H 1S 0.00299 0.00000 -0.01252 -0.01278 0.84885 36 12 H 1S -0.00875 0.00000 0.01016 -0.01252 -0.01294 37 13 H 1S 0.01854 -0.00006 0.00379 0.00086 -0.00102 38 14 H 1S -0.46845 -0.66693 0.00666 -0.00102 0.00086 39 15 S 1S 0.31876 0.00003 -0.00152 0.00445 0.00445 40 1PX -0.30357 -0.00002 0.00137 -0.00180 -0.00180 41 1PY -0.29336 -0.00003 -0.00370 -0.00447 0.00447 42 1PZ 0.00003 0.10033 0.00000 0.00000 0.00000 43 1D 0 -0.09503 -0.00001 -0.00002 -0.00133 -0.00133 44 1D+1 -0.00002 -0.04934 0.00000 0.00000 0.00000 45 1D-1 0.00000 -0.03564 0.00000 0.00000 0.00000 46 1D+2 0.01524 0.00000 -0.00101 -0.00123 -0.00123 47 1D-2 0.13105 0.00001 0.00145 0.00065 -0.00065 48 16 O 1S 0.00507 -0.01915 -0.00015 -0.00031 -0.00031 49 1PX 0.09624 0.02214 -0.00047 0.00140 0.00140 50 1PY 0.07716 0.00308 0.00155 0.00208 -0.00208 51 1PZ 0.07221 0.01374 0.00009 0.00209 0.00209 52 17 O 1S 0.00507 0.01915 -0.00015 -0.00031 -0.00031 53 1PX 0.09619 -0.02211 -0.00047 0.00139 0.00139 54 1PY 0.07714 -0.00307 0.00155 0.00208 -0.00208 55 1PZ -0.07225 0.01373 -0.00009 -0.00209 -0.00209 56 18 H 1S 0.01854 0.00006 0.00379 0.00086 -0.00102 57 19 H 1S -0.46850 0.66691 0.00666 -0.00102 0.00086 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00666 0.77286 38 14 H 1S 0.00379 0.00360 0.77286 39 15 S 1S -0.00152 0.00004 0.00004 1.21566 40 1PX 0.00137 0.00331 0.00331 -0.02485 0.65772 41 1PY 0.00370 0.03097 -0.03097 0.00000 0.00000 42 1PZ 0.00000 -0.04217 -0.04217 -0.00001 -0.00002 43 1D 0 -0.00002 0.00156 0.00156 0.01388 0.07068 44 1D+1 0.00000 0.02714 0.02714 0.00000 0.00004 45 1D-1 0.00000 -0.01868 0.01868 0.00000 0.00000 46 1D+2 -0.00101 -0.01546 -0.01546 0.01282 0.06524 47 1D-2 -0.00145 0.00338 -0.00338 0.00000 0.00000 48 16 O 1S -0.00015 0.01300 0.01300 0.11025 0.19247 49 1PX -0.00047 -0.03400 -0.03400 -0.22134 0.12228 50 1PY -0.00155 -0.00451 0.00451 0.00000 0.00000 51 1PZ 0.00009 -0.01414 -0.01414 -0.43263 -0.45622 52 17 O 1S -0.00015 -0.00744 -0.00744 0.11019 0.19231 53 1PX -0.00047 0.01588 0.01588 -0.22117 0.12248 54 1PY -0.00155 -0.00967 0.00967 0.00000 0.00000 55 1PZ -0.00009 -0.00834 -0.00834 0.43272 0.45610 56 18 H 1S 0.00666 0.06173 0.00026 0.00004 0.00332 57 19 H 1S 0.00379 0.00026 0.06173 0.00004 0.00332 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 -0.00002 0.12834 44 1D+1 0.00000 0.12158 0.00000 0.09426 45 1D-1 0.00002 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00001 -0.00691 0.00002 0.00000 47 1D-2 -0.05256 0.00000 0.00000 0.00000 0.00002 48 16 O 1S 0.00000 0.31107 0.06983 0.06302 0.00000 49 1PX 0.00000 -0.45137 -0.29852 0.05573 0.00000 50 1PY 0.39618 0.00000 0.00000 0.00000 0.23443 51 1PZ 0.00000 -0.33633 -0.01035 -0.26722 0.00000 52 17 O 1S 0.00000 -0.31103 0.06983 -0.06293 0.00000 53 1PX 0.00000 0.45123 -0.29844 -0.05594 0.00000 54 1PY 0.39610 0.00000 0.00000 0.00000 -0.23440 55 1PZ 0.00000 -0.33668 0.01063 -0.26721 0.00000 56 18 H 1S 0.03094 0.04216 0.00157 -0.02714 0.01867 57 19 H 1S -0.03094 0.04216 0.00157 -0.02714 -0.01867 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.01696 0.00000 1.87841 49 1PX 0.05082 0.00000 0.12765 1.72633 50 1PY 0.00000 0.17672 0.00000 0.00000 1.83948 51 1PZ -0.06403 0.00000 0.21753 -0.19284 0.00000 52 17 O 1S 0.01692 0.00000 0.02932 -0.07728 0.00000 53 1PX 0.05079 0.00000 -0.07730 0.02665 0.00000 54 1PY 0.00000 0.17659 0.00000 0.00000 -0.10380 55 1PZ 0.06390 0.00000 -0.03520 -0.02571 0.00000 56 18 H 1S -0.01546 0.00339 -0.00745 0.01588 -0.00968 57 19 H 1S -0.01546 -0.00339 -0.00745 0.01588 0.00968 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.03521 1.87850 53 1PX 0.02576 0.12754 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.26044 -0.21750 0.19282 0.00000 1.47969 56 18 H 1S 0.00832 0.01300 -0.03401 -0.00449 0.01416 57 19 H 1S 0.00832 0.01300 -0.03401 0.00449 0.01416 56 57 56 18 H 1S 0.77289 57 19 H 1S 0.00360 0.77289 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.00000 0.92099 3 1PY 0.00000 0.00000 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08286 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.00000 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97272 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.00000 0.00000 1.10575 14 1PX 0.00000 0.00000 0.00000 1.03959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00000 1.10575 18 1PX 0.00000 0.00000 1.03959 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97272 23 1PY 0.00000 0.00000 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.14666 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.15816 27 1PY 0.00000 1.23314 28 1PZ 0.00000 0.00000 1.25915 29 8 C 1S 0.00000 0.00000 0.00000 1.14666 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15816 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25915 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77286 38 14 H 1S 0.00000 0.00000 0.77286 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.72633 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83948 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47969 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 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23314 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77286 38 14 H 1S 0.77286 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87841 49 1PX 1.72633 50 1PY 1.83948 51 1PZ 1.47989 52 17 O 1S 1.87850 53 1PX 1.72651 54 1PY 1.83956 55 1PZ 1.47969 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924114 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535774968D+02 E-N=-6.097491659415D+02 KE=-3.445633013699D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633013699D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7451153541,0.7095893516,-0.082 217085|C,-0.7451084963,-0.7095985235,-0.0821995982|C,-1.9462890241,-1. 4089785355,-0.177462235|C,-3.151204673,-0.6979117506,-0.2730632198|C,- 3.1512114096,0.6978745865,-0.2730804947|C,-1.9463026073,1.408955388,-0 .1774970695|C,0.59686551,1.3495080471,0.0242894416|C,0.5968785583,-1.3 49501613,0.0243225217|H,-1.9516025659,-2.4973933181,-0.1778490635|H,-4 .0917656204,-1.2425245341,-0.3477503544|H,-4.091777601,1.2424764054,-0 .3477812399|H,-1.9516266765,2.4973700762,-0.1779108898|H,0.7994497725, 2.0189058824,-0.8376125831|H,0.799469249,-2.0189185179,-0.8375632013|S ,1.7531939017,0.0000099365,0.116041199|O,2.3881153046,0.0000289352,1.4 155733381|O,2.5847966411,-0.0000004944,-1.0675621363|H,0.6607572598,2. 0189773143,0.9072475953|H,0.6607768311,-2.018948636,0.9072970749||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.131e-009|RMSF=2.49 1e-005|Dipole=-2.1893845,-0.0000128,-0.1728605|PG=C01 [X(C8H8O2S1)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:50:02 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7451153541,0.7095893516,-0.082217085 C,0,-0.7451084963,-0.7095985235,-0.0821995982 C,0,-1.9462890241,-1.4089785355,-0.177462235 C,0,-3.151204673,-0.6979117506,-0.2730632198 C,0,-3.1512114096,0.6978745865,-0.2730804947 C,0,-1.9463026073,1.408955388,-0.1774970695 C,0,0.59686551,1.3495080471,0.0242894416 C,0,0.5968785583,-1.349501613,0.0243225217 H,0,-1.9516025659,-2.4973933181,-0.1778490635 H,0,-4.0917656204,-1.2425245341,-0.3477503544 H,0,-4.091777601,1.2424764054,-0.3477812399 H,0,-1.9516266765,2.4973700762,-0.1779108898 H,0,0.7994497725,2.0189058824,-0.8376125831 H,0,0.799469249,-2.0189185179,-0.8375632013 S,0,1.7531939017,0.0000099365,0.116041199 O,0,2.3881153046,0.0000289352,1.4155733381 O,0,2.5847966411,-0.0000004944,-1.0675621363 H,0,0.6607572598,2.0189773143,0.9072475953 H,0,0.6607768311,-2.018948636,0.9072970749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2717 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0206 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1163 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4518 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) 7.4295 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1163 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.4518 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) -7.4295 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) 124.3176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745115 0.709589 -0.082217 2 6 0 -0.745108 -0.709599 -0.082200 3 6 0 -1.946289 -1.408979 -0.177462 4 6 0 -3.151205 -0.697912 -0.273063 5 6 0 -3.151211 0.697875 -0.273080 6 6 0 -1.946303 1.408955 -0.177497 7 6 0 0.596866 1.349508 0.024289 8 6 0 0.596879 -1.349502 0.024323 9 1 0 -1.951603 -2.497393 -0.177849 10 1 0 -4.091766 -1.242525 -0.347750 11 1 0 -4.091778 1.242476 -0.347781 12 1 0 -1.951627 2.497370 -0.177911 13 1 0 0.799450 2.018906 -0.837613 14 1 0 0.799469 -2.018919 -0.837563 15 16 0 1.753194 0.000010 0.116041 16 8 0 2.388115 0.000029 1.415573 17 8 0 2.584797 0.000000 -1.067562 18 1 0 0.660757 2.018977 0.907248 19 1 0 0.660777 -2.018949 0.907297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437257 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437257 2.817934 2.428953 1.402347 7 C 1.490554 2.460113 3.757338 4.281165 3.815906 8 C 2.460113 1.490554 2.551853 3.815906 4.281165 9 H 3.427754 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427754 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827783 4.203754 14 H 3.225065 2.161160 2.889109 4.203754 4.827782 15 S 2.604680 2.604680 3.969580 4.969067 4.969067 16 O 3.544571 3.544571 4.828056 5.832896 5.832896 17 O 3.544395 3.544395 4.827860 5.832668 5.832668 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704601 2.486737 0.000000 11 H 2.158651 4.704601 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889109 1.109959 3.482835 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976634 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.828056 2.639193 2.639193 5.254452 6.829503 17 O 4.827860 2.639163 2.639163 5.254282 6.829237 18 H 2.888868 1.109904 3.482856 5.329115 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976634 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829503 5.254452 3.417100 3.417100 1.446343 17 O 6.829237 5.254282 2.704870 2.704870 1.446541 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329115 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 2.705238 3.417319 0.000000 19 H 2.705238 3.417320 4.037926 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 -0.698654 0.709594 0.000000 2 6 0 -0.698654 -0.709594 0.000000 3 6 0 -1.903610 -1.408967 0.000013 4 6 0 -3.112308 -0.697893 0.000001 5 6 0 -3.112308 0.697893 0.000001 6 6 0 -1.903610 1.408967 0.000013 7 6 0 0.647551 1.349505 0.000062 8 6 0 0.647551 -1.349505 0.000061 9 1 0 -1.908944 -2.497382 0.000035 10 1 0 -4.055833 -1.242500 -0.000083 11 1 0 -4.055833 1.242500 -0.000083 12 1 0 -1.908944 2.497382 0.000035 13 1 0 0.781348 2.018912 -0.875153 14 1 0 0.781348 -2.018912 -0.875153 15 16 0 1.807506 0.000000 0.000071 16 8 0 2.543202 0.000000 1.245327 17 8 0 2.542909 0.000000 -1.245586 18 1 0 0.781068 2.018963 0.875211 19 1 0 0.781068 -2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275183 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.320264168447 1.340938215093 0.000000915325 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 -1.320264200217 -1.340938200263 0.000000825412 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 -3.597301394599 -2.662561671789 0.000024785639 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 -5.881409934436 -1.318826930452 0.000001323874 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 -5.881409899140 1.318826986983 0.000001267090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.597301284792 2.662561704685 0.000024746641 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.223693458781 2.550194532271 0.000116698841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.223693383314 -2.550194555851 0.000116194830 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 H9 Shell 9 S 6 bf 33 - 33 -3.607380831160 -4.719367472081 0.000065547529 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 34 - 34 -7.664413379813 -2.347985590592 -0.000156147898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.664413312011 2.347985625449 -0.000156495777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.607380714088 4.719367442617 0.000065328221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.476533946842 3.815191386434 -1.653799410246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.476533734765 -3.815190903591 -1.653800359660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.415690705158 -0.000000034809 0.000135105912 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 4.805954358295 -0.000000284892 2.353326466123 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 4.805401352205 0.000000281846 -2.353816042282 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.476003923108 3.815286900359 1.653908344192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.476003903040 -3.815287291351 1.653907562413 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 340.9535774968 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene SO2- Product 2\hnt14_PRODUCTCHELOTROPICoptminPM6.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) = -0.101645179065 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX 0.06148 -0.09871 -0.00071 -0.17684 0.02740 3 1PY -0.04082 -0.06813 0.00014 0.04605 -0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX 0.06148 -0.09871 -0.00071 -0.17684 -0.02740 7 1PY 0.04082 0.06813 -0.00014 -0.04605 -0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX 0.03216 0.01606 -0.00049 -0.14982 0.05676 11 1PY 0.02940 0.13000 0.00022 0.04886 0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 15 1PY 0.00805 0.06032 0.00027 0.07518 -0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 19 1PY -0.00805 -0.06032 -0.00027 -0.07518 -0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX 0.03216 0.01606 -0.00049 -0.14982 -0.05676 23 1PY -0.02940 -0.13000 -0.00022 -0.04886 0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 27 1PY -0.10562 -0.02277 0.00028 0.06471 -0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 31 1PY 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX 0.05321 -0.13033 0.00089 0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 -0.02789 51 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 -0.02788 55 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 -0.20015 -0.24559 -0.06336 2 1PX 0.17187 0.19152 -0.07531 0.09794 -0.11082 3 1PY 0.03516 0.05678 0.31934 -0.15748 -0.09852 4 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 5 2 C 1S -0.05263 -0.22495 -0.20015 0.24559 -0.06336 6 1PX -0.17187 0.19152 -0.07531 -0.09794 -0.11082 7 1PY 0.03516 -0.05678 -0.31934 -0.15748 0.09852 8 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 9 3 C 1S 0.29562 -0.16074 0.30736 0.07734 0.08780 10 1PX -0.13202 -0.17529 -0.02059 0.32334 -0.06184 11 1PY 0.00996 -0.02236 -0.18922 0.00583 0.02923 12 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.24115 0.32270 -0.09273 -0.28161 -0.06362 14 1PX 0.06918 -0.14486 0.11907 0.05310 0.14104 15 1PY -0.16977 0.12247 -0.19274 0.18931 -0.07427 16 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 17 5 C 1S -0.24115 0.32270 -0.09273 0.28161 -0.06362 18 1PX -0.06918 -0.14486 0.11907 -0.05310 0.14104 19 1PY -0.16977 -0.12247 0.19274 0.18931 0.07427 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 21 6 C 1S -0.29562 -0.16074 0.30736 -0.07734 0.08780 22 1PX 0.13202 -0.17529 -0.02059 -0.32334 -0.06184 23 1PY 0.00996 0.02236 0.18922 0.00583 -0.02923 24 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 0.16189 0.17555 -0.14976 26 1PX 0.02044 0.09926 0.06434 0.20999 0.18813 27 1PY 0.02815 -0.01702 0.16500 0.04846 -0.22168 28 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 0.16189 -0.17555 -0.14976 30 1PX -0.02044 0.09926 0.06434 -0.20999 0.18813 31 1PY 0.02815 0.01702 -0.16500 0.04846 0.22168 32 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 0.25066 0.02971 0.02039 34 10 H 1S 0.12169 0.18156 -0.04466 -0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 -0.04466 0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 0.25066 -0.02971 0.02039 37 13 H 1S 0.17968 0.10674 0.13433 0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 0.13433 -0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 40 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 41 1PY 0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 47 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 48 16 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 49 1PX 0.00000 -0.03447 -0.00710 0.00000 -0.13486 50 1PY 0.05631 0.00000 0.00000 0.08297 0.00000 51 1PZ 0.00000 0.03047 -0.00386 0.00000 -0.16292 52 17 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 53 1PX 0.00000 -0.03442 -0.00709 0.00000 -0.13474 54 1PY 0.05629 0.00000 0.00000 0.08293 0.00000 55 1PZ 0.00000 -0.03050 0.00386 0.00000 0.16289 56 18 H 1S 0.17970 0.10675 0.13436 0.11077 -0.13515 57 19 H 1S -0.17969 0.10675 0.13436 -0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.06703 -0.18957 0.00001 0.09026 -0.10920 2 1PX -0.20887 -0.16464 -0.00004 -0.14147 0.15260 3 1PY 0.02675 -0.08512 0.00005 0.17984 -0.01107 4 1PZ 0.00000 -0.00001 0.27423 -0.00007 0.00014 5 2 C 1S -0.06703 0.18957 0.00001 0.09026 0.10920 6 1PX -0.20887 0.16464 -0.00004 -0.14147 -0.15260 7 1PY -0.02675 -0.08512 -0.00005 -0.17984 -0.01107 8 1PZ 0.00000 0.00001 0.27423 -0.00007 -0.00014 9 3 C 1S -0.07110 -0.18958 -0.00001 -0.02935 0.02305 10 1PX 0.06022 -0.00754 0.00008 0.33086 0.04597 11 1PY 0.29968 0.21579 -0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 -0.00004 -0.00008 13 4 C 1S -0.02046 0.19510 0.00000 0.00061 0.05042 14 1PX 0.23822 -0.16058 -0.00007 -0.31850 0.12781 15 1PY 0.24113 -0.10136 0.00005 0.15399 0.00228 16 1PZ 0.00002 -0.00001 0.08117 -0.00004 -0.00002 17 5 C 1S -0.02046 -0.19510 0.00000 0.00061 -0.05042 18 1PX 0.23822 0.16058 -0.00007 -0.31850 -0.12781 19 1PY -0.24113 -0.10136 -0.00005 -0.15399 0.00228 20 1PZ 0.00002 0.00001 0.08117 -0.00004 0.00002 21 6 C 1S -0.07110 0.18958 -0.00001 -0.02935 -0.02305 22 1PX 0.06022 0.00754 0.00008 0.33086 -0.04597 23 1PY -0.29968 0.21579 0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 -0.00004 0.00008 25 7 C 1S 0.09139 -0.03116 -0.00004 -0.05939 0.02787 26 1PX 0.15539 0.31265 -0.00006 -0.07525 -0.16513 27 1PY 0.23936 0.08008 0.00000 0.12271 0.22398 28 1PZ 0.00002 -0.00004 0.45639 -0.00011 0.00058 29 8 C 1S 0.09139 0.03116 -0.00004 -0.05939 -0.02787 30 1PX 0.15539 -0.31265 -0.00006 -0.07525 0.16513 31 1PY -0.23936 0.08008 0.00000 -0.12271 0.22398 32 1PZ 0.00002 0.00004 0.45639 -0.00011 -0.00058 33 9 H 1S -0.22663 -0.24504 0.00000 0.02681 -0.25638 34 10 H 1S -0.22355 0.22920 0.00002 0.13612 -0.05306 35 11 H 1S -0.22355 -0.22920 0.00002 0.13612 0.05306 36 12 H 1S -0.22663 0.24504 0.00001 0.02681 0.25638 37 13 H 1S 0.14226 0.04339 -0.22782 0.01235 0.08937 38 14 H 1S 0.14226 -0.04339 -0.22782 0.01235 -0.08937 39 15 S 1S 0.00400 0.00000 0.00004 0.09694 0.00000 40 1PX 0.05859 0.00000 0.00002 0.22274 0.00000 41 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 42 1PZ 0.00000 0.00000 0.16705 -0.00007 0.00000 43 1D 0 -0.00334 0.00000 0.00002 0.01831 0.00000 44 1D+1 0.00000 0.00000 -0.02438 0.00002 0.00000 45 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 46 1D+2 -0.02079 0.00000 0.00000 0.01945 0.00000 47 1D-2 0.00000 0.00580 0.00000 0.00000 0.00293 48 16 O 1S -0.04988 0.00000 -0.18790 -0.21678 0.00000 49 1PX 0.00499 0.00000 -0.17036 -0.00458 0.00000 50 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 51 1PZ -0.03616 0.00000 -0.08919 -0.28220 0.00000 52 17 O 1S -0.04988 0.00000 0.18784 -0.21680 0.00000 53 1PX 0.00500 0.00000 0.17023 -0.00458 0.00000 54 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 55 1PZ 0.03615 0.00000 -0.08915 0.28208 0.00000 56 18 H 1S 0.14227 0.04331 0.22777 0.01225 0.09002 57 19 H 1S 0.14227 -0.04331 0.22777 0.01225 -0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00007 -0.06410 -0.05013 0.00463 0.00001 2 1PX -0.00023 0.02988 -0.20993 -0.29196 -0.00127 3 1PY -0.00001 0.31987 -0.02290 -0.10465 -0.00043 4 1PZ 0.12908 -0.00003 -0.00004 -0.00085 0.19564 5 2 C 1S -0.00007 -0.06410 0.05013 0.00463 0.00001 6 1PX 0.00023 0.02988 0.20993 -0.29196 -0.00127 7 1PY -0.00001 -0.31987 -0.02290 0.10465 0.00043 8 1PZ -0.12908 -0.00003 0.00004 -0.00085 0.19564 9 3 C 1S -0.00004 0.03625 -0.03194 0.01222 0.00006 10 1PX -0.00003 0.17986 0.01608 0.17068 0.00077 11 1PY -0.00045 -0.05042 -0.28756 0.01822 0.00006 12 1PZ -0.07018 -0.00001 0.00002 -0.00070 0.15907 13 4 C 1S -0.00004 0.02235 -0.01819 -0.04700 -0.00020 14 1PX -0.00020 0.05560 -0.16792 -0.23341 -0.00102 15 1PY -0.00001 0.36921 -0.01431 -0.09813 -0.00037 16 1PZ -0.02318 0.00000 0.00000 -0.00062 0.13629 17 5 C 1S 0.00004 0.02235 0.01819 -0.04700 -0.00020 18 1PX 0.00020 0.05560 0.16792 -0.23341 -0.00102 19 1PY -0.00001 -0.36921 -0.01431 0.09813 0.00037 20 1PZ 0.02318 0.00000 0.00000 -0.00062 0.13629 21 6 C 1S 0.00004 0.03625 0.03194 0.01222 0.00006 22 1PX 0.00003 0.17986 -0.01608 0.17068 0.00077 23 1PY -0.00045 0.05042 -0.28756 -0.01822 -0.00006 24 1PZ 0.07018 -0.00001 -0.00002 -0.00070 0.15907 25 7 C 1S -0.00004 -0.01614 -0.00615 -0.00749 -0.00003 26 1PX 0.00018 -0.07259 0.07531 0.32531 0.00143 27 1PY -0.00010 -0.25191 0.39951 0.02057 0.00003 28 1PZ 0.54825 -0.00006 -0.00013 -0.00049 0.11770 29 8 C 1S 0.00004 -0.01614 0.00615 -0.00749 -0.00003 30 1PX -0.00018 -0.07259 -0.07531 0.32531 0.00143 31 1PY -0.00010 0.25191 0.39951 -0.02057 -0.00003 32 1PZ -0.54825 -0.00006 0.00013 -0.00049 0.11770 33 9 H 1S 0.00030 0.05151 0.18785 -0.00673 -0.00001 34 10 H 1S 0.00011 -0.15842 0.10310 0.16168 0.00068 35 11 H 1S -0.00011 -0.15842 -0.10310 0.16168 0.00068 36 12 H 1S -0.00030 0.05151 -0.18785 -0.00673 -0.00001 37 13 H 1S -0.28847 -0.11604 0.16314 0.03546 -0.06222 38 14 H 1S 0.28847 -0.11604 -0.16314 0.03546 -0.06222 39 15 S 1S 0.00000 0.04908 0.00000 0.03812 0.00024 40 1PX 0.00000 -0.23322 0.00000 -0.26959 -0.00115 41 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 42 1PZ 0.00000 0.00005 0.00000 0.00125 -0.27787 43 1D 0 0.00000 0.01455 0.00000 0.01377 0.00004 44 1D+1 0.00000 -0.00001 0.00000 0.00038 -0.09794 45 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 46 1D+2 0.00000 -0.01248 0.00000 -0.06502 -0.00028 47 1D-2 0.00002 0.00000 0.01818 0.00000 0.00000 48 16 O 1S 0.00000 0.09321 0.00000 0.11059 0.28173 49 1PX 0.00000 -0.11919 0.00000 -0.16856 0.34946 50 1PY 0.09736 0.00000 -0.21139 0.00000 0.00000 51 1PZ 0.00000 0.20360 0.00000 0.30383 0.39004 52 17 O 1S 0.00000 0.09322 0.00000 0.11296 -0.28081 53 1PX 0.00000 -0.11910 0.00000 -0.16547 -0.35054 54 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 55 1PZ 0.00000 -0.20344 0.00000 -0.30678 0.38762 56 18 H 1S 0.28837 -0.11611 0.16301 0.03490 0.06248 57 19 H 1S -0.28837 -0.11611 -0.16301 0.03490 0.06248 21 22 23 24 25 O O O O O Eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 1 1 C 1S 0.00001 0.02307 -0.00234 -0.03059 -0.00002 2 1PX -0.00001 -0.24319 -0.01029 -0.07816 0.00021 3 1PY -0.00007 0.04761 0.34004 0.10445 0.00002 4 1PZ 0.22555 -0.00002 0.00005 0.00006 -0.03682 5 2 C 1S 0.00001 -0.02307 -0.00234 -0.03059 0.00002 6 1PX -0.00001 0.24319 -0.01029 -0.07816 -0.00021 7 1PY 0.00007 0.04761 -0.34004 -0.10445 0.00002 8 1PZ 0.22555 0.00002 0.00005 0.00006 0.03682 9 3 C 1S 0.00000 0.05071 -0.00880 0.02634 0.00004 10 1PX 0.00001 -0.32611 0.00289 0.07410 0.00024 11 1PY -0.00005 0.04549 0.32649 0.07723 0.00001 12 1PZ 0.35372 0.00002 0.00006 -0.00008 0.03925 13 4 C 1S 0.00000 -0.02942 0.00520 -0.01046 -0.00001 14 1PX -0.00004 0.37819 0.00190 -0.03706 -0.00020 15 1PY 0.00003 0.00906 -0.33549 -0.04766 0.00001 16 1PZ 0.42137 0.00003 0.00007 -0.00017 0.01649 17 5 C 1S 0.00000 0.02942 0.00520 -0.01046 0.00001 18 1PX -0.00004 -0.37819 0.00190 -0.03706 0.00020 19 1PY -0.00003 0.00906 0.33549 0.04766 0.00001 20 1PZ 0.42137 -0.00003 0.00007 -0.00017 -0.01649 21 6 C 1S 0.00000 -0.05071 -0.00880 0.02634 -0.00004 22 1PX 0.00001 0.32611 0.00289 0.07410 -0.00024 23 1PY 0.00005 0.04549 -0.32649 -0.07723 0.00001 24 1PZ 0.35372 -0.00002 0.00006 -0.00008 -0.03925 25 7 C 1S 0.00000 -0.10320 0.01160 0.08328 -0.00013 26 1PX 0.00006 0.13223 -0.18531 0.17076 -0.00052 27 1PY 0.00003 0.19965 -0.07462 -0.21655 0.00043 28 1PZ -0.25490 -0.00001 -0.00007 0.00018 -0.07450 29 8 C 1S 0.00000 0.10320 0.01160 0.08328 0.00013 30 1PX 0.00006 -0.13223 -0.18531 0.17076 0.00052 31 1PY -0.00003 0.19965 0.07462 0.21655 0.00043 32 1PZ -0.25490 0.00001 -0.00007 0.00018 0.07450 33 9 H 1S 0.00005 -0.00747 -0.27904 -0.05413 0.00001 34 10 H 1S -0.00001 -0.28644 0.14175 0.04235 0.00014 35 11 H 1S -0.00001 0.28644 0.14175 0.04235 -0.00014 36 12 H 1S 0.00005 0.00747 -0.27904 -0.05413 -0.00001 37 13 H 1S 0.14555 0.04569 -0.04628 -0.04311 0.03930 38 14 H 1S 0.14555 -0.04569 -0.04628 -0.04311 -0.03930 39 15 S 1S -0.00004 0.00000 0.01834 0.07449 0.00000 40 1PX -0.00001 0.00000 -0.03595 -0.04606 0.00000 41 1PY 0.00000 0.05177 0.00000 0.00000 -0.00021 42 1PZ 0.04427 0.00000 -0.00001 -0.00009 0.00000 43 1D 0 -0.00002 0.00000 0.05198 -0.23162 0.00000 44 1D+1 0.06652 0.00000 -0.00001 0.00033 0.00000 45 1D-1 0.00000 0.00005 0.00000 0.00000 0.16218 46 1D+2 0.00000 0.00000 0.00417 0.02429 0.00000 47 1D-2 0.00000 0.05298 0.00000 0.00000 0.00027 48 16 O 1S -0.05530 0.00000 -0.00563 0.04881 0.00000 49 1PX -0.04773 0.00000 -0.14191 0.58481 0.00000 50 1PY 0.00000 0.16168 0.00000 0.00000 0.68971 51 1PZ -0.17488 0.00000 0.01949 -0.02687 0.00000 52 17 O 1S 0.05532 0.00000 -0.00566 0.04893 0.00000 53 1PX 0.04766 0.00000 -0.14178 0.58263 0.00000 54 1PY 0.00000 0.16133 0.00000 0.00000 -0.68877 55 1PZ -0.17497 0.00000 -0.01925 0.02429 0.00000 56 18 H 1S -0.14551 0.04567 -0.04634 -0.04294 -0.03915 57 19 H 1S -0.14551 -0.04567 -0.04634 -0.04294 0.03915 26 27 28 29 30 O O O O V Eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 -0.00755 1 1 C 1S -0.00005 -0.00528 0.00000 0.00000 0.00001 2 1PX -0.00013 0.10768 0.00001 0.00001 0.00000 3 1PY 0.00018 0.02018 0.00000 -0.00001 0.00001 4 1PZ -0.03080 0.00004 -0.27694 0.49197 -0.50175 5 2 C 1S -0.00005 0.00528 0.00000 0.00000 -0.00001 6 1PX -0.00013 -0.10768 -0.00001 0.00001 0.00000 7 1PY -0.00018 0.02018 0.00000 0.00001 0.00001 8 1PZ -0.03080 -0.00004 0.27694 0.49197 0.50177 9 3 C 1S 0.00005 0.02940 0.00000 0.00000 0.00001 10 1PX 0.00013 0.11661 0.00001 0.00000 0.00000 11 1PY 0.00012 0.00980 0.00001 -0.00001 0.00000 12 1PZ 0.02608 -0.00006 0.57348 0.04891 -0.02445 13 4 C 1S -0.00002 -0.00678 0.00001 -0.00001 -0.00001 14 1PX -0.00006 -0.08316 -0.00002 0.00002 0.00002 15 1PY -0.00007 0.00895 0.00000 0.00002 0.00001 16 1PZ 0.06986 -0.00003 0.27749 -0.46120 -0.48831 17 5 C 1S -0.00002 0.00678 -0.00001 -0.00001 0.00001 18 1PX -0.00006 0.08316 0.00002 0.00002 -0.00002 19 1PY 0.00007 0.00895 0.00000 -0.00002 0.00001 20 1PZ 0.06986 0.00003 -0.27749 -0.46120 0.48833 21 6 C 1S 0.00005 -0.02940 0.00000 0.00000 -0.00001 22 1PX 0.00013 -0.11661 -0.00001 0.00000 0.00000 23 1PY -0.00012 0.00980 0.00001 0.00001 0.00000 24 1PZ 0.02608 0.00006 -0.57348 0.04891 0.02441 25 7 C 1S 0.00019 -0.11635 0.00000 0.00000 0.00000 26 1PX 0.00036 -0.33159 -0.00001 0.00001 0.00001 27 1PY -0.00044 0.27518 -0.00001 0.00000 0.00000 28 1PZ -0.07124 0.00003 0.09254 -0.14209 0.02646 29 8 C 1S 0.00019 0.11635 0.00000 0.00000 0.00000 30 1PX 0.00036 0.33159 0.00001 0.00001 -0.00001 31 1PY 0.00044 0.27518 -0.00001 0.00000 0.00000 32 1PZ -0.07124 -0.00003 -0.09254 -0.14209 -0.02646 33 9 H 1S -0.00008 0.00713 0.00000 0.00001 0.00000 34 10 H 1S 0.00006 0.05828 0.00001 0.00000 0.00001 35 11 H 1S 0.00006 -0.05828 -0.00001 0.00000 -0.00001 36 12 H 1S -0.00008 -0.00713 0.00000 0.00001 0.00000 37 13 H 1S 0.04125 0.03844 -0.06126 0.10101 -0.06505 38 14 H 1S 0.04125 -0.03844 0.06126 0.10101 0.06505 39 15 S 1S 0.00018 0.00000 0.00000 -0.00002 0.00000 40 1PX 0.00002 0.00000 0.00000 0.00002 0.00000 41 1PY 0.00000 -0.06151 0.00001 0.00000 0.00001 42 1PZ 0.07190 0.00000 0.00000 -0.00180 0.00000 43 1D 0 -0.00049 0.00000 0.00000 0.00000 0.00000 44 1D+1 -0.14998 0.00000 0.00000 0.00529 0.00000 45 1D-1 0.00000 -0.00020 -0.00248 0.00000 0.00265 46 1D+2 0.00003 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.17797 0.00000 0.00000 0.00000 48 16 O 1S 0.00387 0.00000 0.00000 0.00113 0.00000 49 1PX -0.49895 0.00000 0.00000 -0.04632 0.00000 50 1PY 0.00000 0.49206 -0.03681 0.00000 -0.00378 51 1PZ 0.46961 0.00000 0.00000 0.01042 0.00000 52 17 O 1S -0.00373 0.00000 0.00000 -0.00114 0.00000 53 1PX 0.50205 0.00000 0.00000 0.04634 0.00000 54 1PY 0.00000 0.49387 0.03684 0.00000 0.00378 55 1PZ 0.46985 0.00000 0.00000 0.01042 0.00000 56 18 H 1S -0.04141 0.03853 0.06125 -0.10100 0.06504 57 19 H 1S -0.04141 -0.03853 -0.06125 -0.10100 -0.06504 31 32 33 34 35 V V V V V Eigenvalues -- -0.00747 0.02409 0.07691 0.09667 0.10709 1 1 C 1S 0.00000 0.01474 0.00000 0.17597 0.06898 2 1PX 0.00000 -0.02853 0.00001 0.36902 0.09764 3 1PY 0.00000 -0.01582 0.00000 0.13684 0.27197 4 1PZ -0.30030 0.00002 -0.38112 0.00000 0.00002 5 2 C 1S 0.00000 0.01474 0.00000 0.17597 -0.06898 6 1PX 0.00000 -0.02853 -0.00001 0.36902 -0.09764 7 1PY 0.00000 0.01582 0.00000 -0.13684 0.27197 8 1PZ -0.30027 0.00002 0.38112 0.00000 -0.00002 9 3 C 1S 0.00000 -0.03429 0.00000 0.01136 0.07897 10 1PX 0.00000 -0.04299 0.00000 0.14160 0.05515 11 1PY 0.00001 -0.02110 -0.00001 -0.00798 0.09421 12 1PZ 0.57126 -0.00002 -0.40339 0.00000 0.00001 13 4 C 1S -0.00001 0.00307 0.00001 0.06918 -0.02268 14 1PX 0.00001 0.00173 -0.00002 0.10654 -0.04371 15 1PY 0.00000 -0.00040 -0.00001 -0.05061 0.08316 16 1PZ -0.28222 0.00001 0.42840 0.00000 0.00000 17 5 C 1S -0.00001 0.00307 -0.00001 0.06918 0.02268 18 1PX 0.00001 0.00173 0.00002 0.10654 0.04371 19 1PY 0.00000 0.00040 -0.00001 0.05061 0.08316 20 1PZ -0.28219 0.00001 -0.42840 0.00000 0.00000 21 6 C 1S 0.00000 -0.03429 0.00000 0.01136 -0.07897 22 1PX 0.00000 -0.04299 0.00000 0.14160 -0.05515 23 1PY -0.00001 0.02110 -0.00001 0.00798 0.09421 24 1PZ 0.57126 -0.00002 0.40339 0.00000 -0.00001 25 7 C 1S -0.00001 -0.16526 0.00000 -0.10617 -0.15731 26 1PX -0.00001 -0.26501 0.00000 0.35819 0.00922 27 1PY 0.00001 0.25932 0.00000 0.12098 0.27049 28 1PZ 0.01254 -0.00004 -0.01154 0.00006 -0.00001 29 8 C 1S -0.00001 -0.16526 0.00000 -0.10617 0.15731 30 1PX -0.00001 -0.26501 0.00000 0.35819 -0.00922 31 1PY -0.00001 -0.25932 0.00000 -0.12098 0.27049 32 1PZ 0.01254 -0.00004 0.01154 0.00006 0.00001 33 9 H 1S 0.00000 0.00379 0.00000 -0.03638 0.06344 34 10 H 1S 0.00001 -0.00823 -0.00001 0.02857 0.04416 35 11 H 1S 0.00001 -0.00823 0.00001 0.02857 -0.04416 36 12 H 1S 0.00000 0.00379 0.00000 -0.03638 -0.06344 37 13 H 1S -0.04289 0.00469 -0.06466 -0.06370 -0.11171 38 14 H 1S -0.04289 0.00469 0.06466 -0.06370 0.11171 39 15 S 1S 0.00003 0.61765 0.00000 0.05182 0.00000 40 1PX -0.00001 -0.04915 0.00000 0.37499 0.00000 41 1PY 0.00000 0.00000 0.00002 0.00000 0.65057 42 1PZ -0.00396 0.00011 0.00000 0.00006 0.00000 43 1D 0 -0.00001 -0.11836 0.00000 -0.08577 0.00000 44 1D+1 0.00265 -0.00011 0.00000 -0.00008 0.00000 45 1D-1 0.00000 0.00000 -0.00044 0.00000 -0.00002 46 1D+2 0.00000 -0.04899 0.00000 -0.11295 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.06971 48 16 O 1S 0.00066 -0.07155 0.00000 -0.05837 0.00000 49 1PX -0.00179 0.16465 0.00000 -0.03036 0.00000 50 1PY 0.00000 0.00000 -0.00148 0.00000 -0.20318 51 1PZ -0.00116 0.31298 0.00000 0.15712 0.00000 52 17 O 1S -0.00066 -0.07148 0.00000 -0.05830 0.00000 53 1PX 0.00181 0.16446 0.00000 -0.03047 0.00000 54 1PY 0.00000 0.00000 0.00147 0.00000 -0.20313 55 1PZ -0.00119 -0.31303 0.00000 -0.15709 0.00000 56 18 H 1S 0.04288 0.00469 0.06465 -0.06377 -0.11169 57 19 H 1S 0.04288 0.00469 -0.06465 -0.06377 0.11169 36 37 38 39 40 V V V V V Eigenvalues -- 0.12246 0.13358 0.13875 0.14559 0.15939 1 1 C 1S -0.17809 0.00000 0.01707 -0.39375 -0.26657 2 1PX -0.23959 -0.00001 -0.18461 -0.20089 0.02990 3 1PY -0.25751 0.00000 0.01438 0.41113 -0.21143 4 1PZ 0.00001 -0.02822 -0.00001 0.00000 -0.00001 5 2 C 1S 0.17809 0.00000 0.01707 0.39375 -0.26657 6 1PX 0.23959 -0.00001 -0.18461 0.20089 0.02990 7 1PY -0.25751 0.00000 -0.01438 0.41113 0.21143 8 1PZ -0.00001 -0.02822 -0.00001 0.00000 -0.00001 9 3 C 1S -0.07672 0.00000 0.00277 -0.03166 -0.03483 10 1PX 0.00740 -0.00001 -0.21089 -0.01754 0.37246 11 1PY -0.10474 0.00000 0.00561 0.12231 0.04011 12 1PZ 0.00001 0.01526 0.00001 0.00000 0.00000 13 4 C 1S 0.03638 0.00000 -0.05615 0.03960 0.01968 14 1PX 0.07719 -0.00001 -0.14674 -0.01225 0.28027 15 1PY -0.13600 0.00000 0.04762 0.14093 -0.03462 16 1PZ -0.00001 -0.00491 -0.00001 0.00000 0.00002 17 5 C 1S -0.03638 0.00000 -0.05615 -0.03960 0.01968 18 1PX -0.07719 -0.00001 -0.14674 0.01225 0.28027 19 1PY -0.13600 0.00000 -0.04762 0.14093 0.03462 20 1PZ 0.00001 -0.00491 -0.00001 0.00000 0.00002 21 6 C 1S 0.07672 0.00000 0.00277 0.03166 -0.03483 22 1PX -0.00740 -0.00001 -0.21089 0.01754 0.37246 23 1PY -0.10474 0.00000 -0.00561 0.12231 -0.04011 24 1PZ -0.00001 0.01526 0.00001 0.00000 0.00000 25 7 C 1S 0.05145 0.00000 0.15718 0.12472 0.05159 26 1PX -0.40719 -0.00002 -0.04014 -0.12261 -0.14715 27 1PY -0.04676 0.00001 -0.23128 -0.13058 -0.14629 28 1PZ -0.00007 0.13904 0.00005 -0.00003 0.00001 29 8 C 1S -0.05145 0.00000 0.15718 -0.12472 0.05159 30 1PX 0.40719 -0.00002 -0.04014 0.12261 -0.14715 31 1PY -0.04677 -0.00001 0.23128 -0.13058 0.14629 32 1PZ 0.00007 0.13904 0.00005 0.00003 0.00001 33 9 H 1S -0.06860 0.00000 0.00917 0.20220 0.07971 34 10 H 1S -0.05329 0.00000 -0.08430 0.03337 0.25106 35 11 H 1S 0.05329 0.00000 -0.08430 -0.03337 0.25106 36 12 H 1S 0.06860 0.00000 0.00917 -0.20220 0.07971 37 13 H 1S 0.03475 0.20787 0.03152 -0.00452 0.07351 38 14 H 1S -0.03475 0.20787 0.03152 0.00452 0.07351 39 15 S 1S 0.00000 -0.00008 0.01135 0.00000 0.01487 40 1PX 0.00000 -0.00013 0.67161 0.00000 0.23037 41 1PY 0.45682 0.00000 0.00000 -0.10599 0.00000 42 1PZ 0.00000 0.69827 0.00005 0.00000 0.00003 43 1D 0 0.00000 0.00011 -0.15641 0.00000 -0.05465 44 1D+1 0.00000 -0.32209 -0.00012 0.00000 -0.00005 45 1D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 -0.10753 0.00000 -0.00107 47 1D-2 0.02857 0.00000 0.00000 -0.04518 0.00000 48 16 O 1S 0.00000 -0.14809 -0.08894 0.00000 -0.03195 49 1PX 0.00000 0.23987 -0.07778 0.00000 -0.02297 50 1PY -0.12858 0.00000 0.00000 0.03759 0.00000 51 1PZ 0.00000 0.13426 0.21776 0.00000 0.07792 52 17 O 1S 0.00000 0.14814 -0.08886 0.00000 -0.03192 53 1PX 0.00000 -0.23983 -0.07790 0.00000 -0.02302 54 1PY -0.12856 0.00000 0.00000 0.03758 0.00000 55 1PZ 0.00000 0.13462 -0.21770 0.00000 -0.07790 56 18 H 1S 0.03483 -0.20785 0.03141 -0.00448 0.07346 57 19 H 1S -0.03483 -0.20785 0.03141 0.00448 0.07346 41 42 43 44 45 V V V V V Eigenvalues -- 0.16282 0.16476 0.16962 0.17226 0.17726 1 1 C 1S 0.12709 0.27223 -0.00012 -0.19133 0.00000 2 1PX -0.09091 -0.30462 0.00008 0.25974 0.00004 3 1PY -0.25142 0.08920 0.00001 -0.13499 0.00000 4 1PZ -0.00001 -0.00003 -0.09080 0.00000 -0.03915 5 2 C 1S -0.12709 -0.27223 0.00012 -0.19133 0.00000 6 1PX 0.09091 0.30462 -0.00008 0.25974 0.00004 7 1PY -0.25142 0.08920 0.00001 0.13499 0.00000 8 1PZ 0.00001 0.00003 0.09080 0.00000 -0.03915 9 3 C 1S 0.06942 0.06977 -0.00003 0.36869 0.00005 10 1PX -0.12883 0.47205 -0.00014 0.00190 -0.00001 11 1PY 0.15591 0.07138 -0.00002 0.33892 0.00002 12 1PZ -0.00001 -0.00002 -0.03659 -0.00001 0.01687 13 4 C 1S 0.15849 0.16977 -0.00007 -0.18390 -0.00001 14 1PX -0.08289 0.22680 -0.00007 -0.26836 -0.00004 15 1PY 0.54340 -0.02867 -0.00003 0.12524 0.00001 16 1PZ 0.00001 0.00001 0.01432 0.00000 -0.00502 17 5 C 1S -0.15849 -0.16977 0.00007 -0.18390 -0.00001 18 1PX 0.08289 -0.22680 0.00007 -0.26836 -0.00004 19 1PY 0.54340 -0.02867 -0.00003 -0.12524 -0.00001 20 1PZ -0.00001 -0.00001 -0.01432 0.00000 -0.00502 21 6 C 1S -0.06942 -0.06977 0.00003 0.36869 0.00005 22 1PX 0.12883 -0.47205 0.00014 0.00190 -0.00001 23 1PY 0.15591 0.07138 -0.00002 -0.33892 -0.00002 24 1PZ 0.00001 0.00002 0.03659 -0.00001 0.01687 25 7 C 1S -0.03371 -0.01252 -0.00004 -0.01665 -0.00010 26 1PX -0.06588 0.01831 -0.00009 -0.01682 -0.00006 27 1PY -0.04349 -0.04943 0.00000 0.04153 0.00000 28 1PZ 0.00002 0.00013 0.42731 -0.00004 0.40664 29 8 C 1S 0.03371 0.01252 0.00004 -0.01665 -0.00010 30 1PX 0.06588 -0.01831 0.00009 -0.01682 -0.00006 31 1PY -0.04349 -0.04943 0.00000 -0.04153 0.00000 32 1PZ -0.00002 -0.00013 -0.42731 -0.00004 0.40664 33 9 H 1S 0.11806 0.01854 0.00000 0.04454 -0.00002 34 10 H 1S 0.08714 0.05575 -0.00002 -0.02361 -0.00002 35 11 H 1S -0.08714 -0.05575 0.00002 -0.02361 -0.00002 36 12 H 1S -0.11806 -0.01854 0.00000 0.04454 -0.00002 37 13 H 1S 0.06629 0.04195 0.39110 -0.00474 0.34003 38 14 H 1S -0.06629 -0.04195 -0.39110 -0.00474 0.34003 39 15 S 1S 0.00000 0.00000 0.00000 0.02078 0.00004 40 1PX 0.00000 0.00000 0.00000 0.00720 -0.00009 41 1PY 0.05314 -0.04739 0.00008 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00004 -0.37148 43 1D 0 0.00000 0.00000 0.00000 0.00088 -0.00001 44 1D+1 0.00000 0.00000 0.00000 -0.00002 0.13387 45 1D-1 0.00000 0.00002 0.05812 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.01317 0.00005 47 1D-2 0.00868 -0.01364 0.00003 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 -0.00389 0.07815 49 1PX 0.00000 0.00000 0.00000 0.00468 -0.11201 50 1PY -0.01553 0.01274 -0.00830 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.01227 -0.07104 52 17 O 1S 0.00000 0.00000 0.00000 -0.00387 -0.07814 53 1PX 0.00000 0.00000 0.00000 0.00465 0.11202 54 1PY -0.01552 0.01274 0.00824 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 -0.01226 -0.07113 56 18 H 1S 0.06626 0.04171 -0.39103 -0.00467 -0.33987 57 19 H 1S -0.06626 -0.04171 0.39103 -0.00467 -0.33987 46 47 48 49 50 V V V V V Eigenvalues -- 0.18793 0.19785 0.20411 0.20669 0.20946 1 1 C 1S -0.06638 0.05869 -0.07722 -0.01952 0.08735 2 1PX 0.20230 -0.05015 -0.05110 -0.09850 -0.00206 3 1PY -0.04112 0.06965 -0.10794 -0.06597 0.07107 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 5 2 C 1S 0.06638 0.05869 -0.07722 0.01952 0.08735 6 1PX -0.20230 -0.05015 -0.05110 0.09850 -0.00206 7 1PY -0.04112 -0.06965 0.10794 -0.06597 -0.07107 8 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 9 3 C 1S -0.32935 -0.22410 0.15701 0.08081 0.12357 10 1PX 0.09400 -0.11931 0.04897 -0.01249 -0.19857 11 1PY -0.12041 0.25391 -0.19028 -0.11222 -0.12659 12 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 13 4 C 1S 0.43519 -0.14782 -0.01029 -0.05082 -0.29382 14 1PX 0.09885 0.08919 0.02753 0.13669 0.14847 15 1PY 0.06550 0.08627 0.02658 0.13474 0.24594 16 1PZ -0.00002 0.00001 0.00000 0.00001 0.00002 17 5 C 1S -0.43519 -0.14782 -0.01029 0.05082 -0.29382 18 1PX -0.09885 0.08919 0.02753 -0.13669 0.14847 19 1PY 0.06550 -0.08627 -0.02658 0.13474 -0.24594 20 1PZ 0.00002 0.00001 0.00000 -0.00001 0.00002 21 6 C 1S 0.32935 -0.22410 0.15701 -0.08081 0.12357 22 1PX -0.09400 -0.11931 0.04897 0.01249 -0.19857 23 1PY -0.12041 -0.25391 0.19028 -0.11222 0.12659 24 1PZ -0.00001 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.06031 0.16539 0.33879 0.34248 -0.11468 26 1PX 0.04505 0.03709 -0.03900 -0.00306 0.03194 27 1PY 0.10535 0.13437 0.19299 0.20289 -0.04853 28 1PZ 0.00002 0.00006 0.00006 0.00005 -0.00002 29 8 C 1S -0.06031 0.16539 0.33879 -0.34248 -0.11468 30 1PX -0.04505 0.03709 -0.03900 0.00306 0.03194 31 1PY 0.10535 -0.13437 -0.19299 0.20289 0.04853 32 1PZ -0.00002 0.00006 0.00006 -0.00005 -0.00002 33 9 H 1S 0.15139 0.40140 -0.27403 -0.16481 -0.20216 34 10 H 1S -0.24163 0.21196 0.04322 0.20212 0.41546 35 11 H 1S 0.24163 0.21196 0.04322 -0.20212 0.41546 36 12 H 1S -0.15139 0.40140 -0.27403 0.16481 -0.20216 37 13 H 1S -0.09883 -0.18639 -0.30181 -0.31076 0.09279 38 14 H 1S 0.09883 -0.18639 -0.30181 0.31076 0.09278 39 15 S 1S 0.00000 -0.00358 0.00234 0.00000 -0.00058 40 1PX 0.00000 -0.01173 0.04498 0.00000 -0.02583 41 1PY -0.00974 0.00000 0.00000 -0.09970 0.00000 42 1PZ 0.00000 -0.00005 -0.00005 0.00000 0.00001 43 1D 0 0.00000 -0.00318 -0.02329 0.00000 0.01116 44 1D+1 0.00000 0.00002 0.00001 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00002 0.00000 46 1D+2 0.00000 -0.03019 -0.03442 0.00000 0.00587 47 1D-2 0.00930 0.00000 0.00000 -0.03962 0.00000 48 16 O 1S 0.00000 0.00470 -0.00095 0.00000 0.00169 49 1PX 0.00000 -0.00566 -0.01627 0.00000 0.00675 50 1PY 0.00331 0.00000 0.00000 0.03775 0.00000 51 1PZ 0.00000 -0.00917 0.00652 0.00000 -0.00536 52 17 O 1S 0.00000 0.00468 -0.00097 0.00000 0.00170 53 1PX 0.00000 -0.00564 -0.01625 0.00000 0.00674 54 1PY 0.00332 0.00000 0.00000 0.03775 0.00000 55 1PZ 0.00000 0.00915 -0.00653 0.00000 0.00536 56 18 H 1S -0.09886 -0.18648 -0.30194 -0.31086 0.09283 57 19 H 1S 0.09886 -0.18648 -0.30194 0.31086 0.09283 51 52 53 54 55 V V V V V Eigenvalues -- 0.21151 0.21495 0.32222 0.32731 0.32961 1 1 C 1S 0.00576 0.12462 -0.00864 0.00000 0.01176 2 1PX 0.10839 -0.15447 -0.01825 0.00000 0.00074 3 1PY -0.12643 -0.13907 0.00352 0.00000 0.01000 4 1PZ 0.00000 0.00000 0.00000 0.00471 0.00000 5 2 C 1S -0.00576 -0.12462 0.00864 0.00000 0.01176 6 1PX -0.10839 0.15447 0.01825 0.00000 0.00074 7 1PY -0.12643 -0.13907 0.00352 0.00000 -0.01000 8 1PZ 0.00000 0.00000 0.00000 -0.00471 0.00000 9 3 C 1S -0.28347 0.00441 0.00353 0.00000 -0.00426 10 1PX -0.02468 -0.00061 -0.00037 0.00000 -0.00575 11 1PY 0.15909 0.33593 0.00233 0.00000 -0.00168 12 1PZ -0.00001 0.00000 0.00000 0.00094 0.00000 13 4 C 1S -0.20686 -0.06758 -0.00103 0.00000 -0.00048 14 1PX 0.31222 -0.27153 -0.00153 0.00000 0.00066 15 1PY -0.07754 -0.20493 0.00050 0.00000 0.00060 16 1PZ 0.00002 -0.00001 0.00000 -0.00007 0.00000 17 5 C 1S 0.20686 0.06758 0.00103 0.00000 -0.00048 18 1PX -0.31222 0.27153 0.00153 0.00000 0.00066 19 1PY -0.07754 -0.20493 0.00050 0.00000 -0.00060 20 1PZ -0.00002 0.00001 0.00000 0.00007 0.00000 21 6 C 1S 0.28347 -0.00441 -0.00353 0.00000 -0.00426 22 1PX 0.02468 0.00061 0.00037 0.00000 -0.00575 23 1PY 0.15909 0.33593 0.00233 0.00000 0.00168 24 1PZ 0.00001 0.00000 0.00000 -0.00094 0.00000 25 7 C 1S -0.02322 0.17278 0.08315 -0.00001 -0.01542 26 1PX 0.00364 -0.01252 0.05998 0.00000 0.01349 27 1PY 0.01371 0.09315 -0.08233 0.00000 0.04596 28 1PZ 0.00000 0.00001 0.00000 -0.04345 -0.00001 29 8 C 1S 0.02322 -0.17278 -0.08315 0.00001 -0.01542 30 1PX -0.00364 0.01252 -0.05998 0.00000 0.01349 31 1PY 0.01371 0.09315 -0.08233 0.00000 -0.04596 32 1PZ 0.00000 -0.00001 0.00000 0.04345 -0.00001 33 9 H 1S 0.32452 0.26950 -0.00162 0.00000 0.00053 34 10 H 1S 0.33617 -0.23608 -0.00004 0.00000 0.00048 35 11 H 1S -0.33617 0.23608 0.00004 0.00000 0.00048 36 12 H 1S -0.32452 -0.26950 0.00162 0.00000 0.00053 37 13 H 1S 0.01242 -0.14027 -0.00996 -0.01347 -0.00542 38 14 H 1S -0.01242 0.14027 0.00996 0.01347 -0.00542 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 -0.02804 40 1PX 0.00000 0.00000 0.00000 0.00000 -0.01587 41 1PY 0.01772 -0.04758 -0.04422 0.00001 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00002 43 1D 0 0.00000 0.00000 0.00000 0.00000 -0.63919 44 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00012 45 1D-1 0.00000 0.00001 0.00005 0.98351 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.74199 47 1D-2 0.01434 -0.02163 0.97616 -0.00006 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.02362 49 1PX 0.00000 0.00000 0.00000 0.00000 -0.12838 50 1PY -0.00617 0.01818 -0.06820 -0.11869 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00060 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.02363 53 1PX 0.00000 0.00000 0.00000 0.00000 -0.12836 54 1PY -0.00616 0.01818 -0.06812 0.11866 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 56 18 H 1S 0.01243 -0.14030 -0.00995 0.01347 -0.00542 57 19 H 1S -0.01243 0.14030 0.00995 -0.01347 -0.00542 56 57 V V Eigenvalues -- 0.34536 0.36205 1 1 C 1S 0.00709 0.00001 2 1PX -0.00489 0.00000 3 1PY 0.00618 0.00000 4 1PZ 0.00000 -0.00078 5 2 C 1S 0.00709 0.00001 6 1PX -0.00489 0.00000 7 1PY -0.00618 0.00000 8 1PZ 0.00000 -0.00078 9 3 C 1S -0.00330 0.00000 10 1PX -0.00277 0.00000 11 1PY -0.00244 0.00000 12 1PZ 0.00000 0.00000 13 4 C 1S 0.00022 0.00000 14 1PX 0.00065 0.00000 15 1PY -0.00002 0.00000 16 1PZ 0.00000 -0.00001 17 5 C 1S 0.00022 0.00000 18 1PX 0.00065 0.00000 19 1PY 0.00002 0.00000 20 1PZ 0.00000 -0.00001 21 6 C 1S -0.00330 0.00000 22 1PX -0.00277 0.00000 23 1PY 0.00244 0.00000 24 1PZ 0.00000 0.00000 25 7 C 1S 0.04943 0.00004 26 1PX 0.05781 0.00004 27 1PY -0.02287 -0.00002 28 1PZ -0.00001 0.01644 29 8 C 1S 0.04943 0.00004 30 1PX 0.05781 0.00004 31 1PY 0.02287 0.00002 32 1PZ -0.00001 0.01644 33 9 H 1S 0.00084 0.00000 34 10 H 1S 0.00007 0.00000 35 11 H 1S 0.00007 0.00000 36 12 H 1S 0.00084 0.00000 37 13 H 1S -0.01285 0.00875 38 14 H 1S -0.01285 0.00875 39 15 S 1S 0.08001 0.00010 40 1PX 0.14437 0.00018 41 1PY 0.00000 0.00000 42 1PZ -0.00018 0.23457 43 1D 0 0.69121 0.00042 44 1D+1 -0.00067 0.91170 45 1D-1 0.00000 0.00000 46 1D+2 0.64292 0.00052 47 1D-2 0.00000 0.00000 48 16 O 1S -0.07077 -0.09843 49 1PX 0.10146 0.07070 50 1PY 0.00000 0.00000 51 1PZ 0.13666 0.20460 52 17 O 1S -0.07088 0.09825 53 1PX 0.10151 -0.07044 54 1PY 0.00000 0.00000 55 1PZ -0.13703 0.20437 56 18 H 1S -0.01283 -0.00876 57 19 H 1S -0.01283 -0.00876 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX -0.01708 0.92099 3 1PY -0.01213 -0.03201 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.29167 -0.00090 -0.48816 -0.00001 1.08286 6 1PX -0.00090 0.10067 -0.00306 0.00000 -0.01708 7 1PY 0.48816 0.00306 -0.63611 0.00000 0.01213 8 1PZ -0.00001 0.00000 0.00000 0.62557 0.00000 9 3 C 1S -0.00858 -0.00236 0.00732 0.00000 0.30566 10 1PX -0.01627 -0.00134 0.01845 0.00000 0.44499 11 1PY -0.02105 -0.01785 0.02027 0.00000 0.25568 12 1PZ 0.00000 0.00000 0.00000 0.00661 -0.00001 13 4 C 1S -0.02575 0.01350 0.00751 -0.00001 -0.00485 14 1PX -0.01402 0.00132 0.01463 0.00001 -0.02197 15 1PY -0.00885 0.01442 -0.01586 0.00000 0.00218 16 1PZ 0.00000 0.00000 0.00001 -0.33105 0.00000 17 5 C 1S -0.00485 -0.00221 -0.00432 0.00000 -0.02575 18 1PX -0.02197 0.00330 -0.02749 0.00000 -0.01402 19 1PY -0.00218 0.00580 0.00336 0.00000 0.00885 20 1PZ 0.00000 0.00000 0.00000 -0.00926 0.00000 21 6 C 1S 0.30566 -0.40705 0.24909 0.00000 -0.00858 22 1PX 0.44499 -0.43044 0.34060 0.00001 -0.01627 23 1PY -0.25568 0.31461 -0.08258 -0.00001 0.02105 24 1PZ 0.00000 0.00000 -0.00001 0.68391 0.00000 25 7 C 1S 0.24426 0.38001 0.18927 0.00001 -0.02304 26 1PX -0.44497 -0.54465 -0.34112 -0.00001 0.00724 27 1PY -0.20440 -0.28557 -0.05120 -0.00002 0.03906 28 1PZ -0.00004 -0.00006 -0.00003 0.14301 0.00000 29 8 C 1S -0.02304 -0.01246 0.01618 0.00000 0.24426 30 1PX 0.00724 -0.00805 -0.04116 0.00000 -0.44497 31 1PY -0.03906 -0.00557 0.02818 0.00000 0.20440 32 1PZ 0.00000 0.00000 0.00000 -0.04852 -0.00004 33 9 H 1S 0.04645 0.00184 -0.06312 0.00000 -0.01089 34 10 H 1S 0.00657 -0.00721 -0.00402 0.00000 0.04760 35 11 H 1S 0.04760 -0.04887 0.03378 0.00000 0.00657 36 12 H 1S -0.01089 0.02610 0.00150 0.00000 0.04645 37 13 H 1S 0.01198 0.01426 0.01765 -0.03080 0.02392 38 14 H 1S 0.02392 0.00111 -0.02892 0.05603 0.01198 39 15 S 1S -0.02054 -0.00979 0.01760 -0.00001 -0.02054 40 1PX -0.01671 -0.04436 -0.01059 0.00000 -0.01671 41 1PY 0.00749 -0.00579 -0.01867 0.00000 -0.00749 42 1PZ -0.00001 -0.00001 0.00000 0.00832 -0.00001 43 1D 0 0.01028 0.00666 -0.00057 0.00000 0.01028 44 1D+1 0.00001 0.00001 0.00000 -0.00468 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00362 0.00000 46 1D+2 0.01997 0.03275 0.00871 0.00000 0.01997 47 1D-2 -0.00801 -0.01054 0.00702 0.00000 0.00801 48 16 O 1S 0.00662 0.00973 0.00101 -0.00200 0.00662 49 1PX -0.00342 0.00102 0.00493 0.00380 -0.00342 50 1PY 0.00512 0.00866 0.01253 -0.00530 -0.00512 51 1PZ -0.02465 -0.02767 -0.00135 0.00163 -0.02465 52 17 O 1S 0.00661 0.00972 0.00101 0.00200 0.00661 53 1PX -0.00340 0.00105 0.00494 -0.00380 -0.00340 54 1PY 0.00512 0.00866 0.01253 0.00530 -0.00512 55 1PZ 0.02465 0.02767 0.00135 0.00164 0.02465 56 18 H 1S 0.01199 0.01427 0.01767 0.03081 0.02393 57 19 H 1S 0.02393 0.00111 -0.02892 -0.05602 0.01199 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.03201 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S -0.40705 -0.24909 0.00000 1.10634 10 1PX -0.43044 -0.34060 0.00001 -0.00701 0.97272 11 1PY -0.31461 -0.08258 0.00001 -0.07238 -0.00311 12 1PZ 0.00000 0.00001 0.68391 0.00000 0.00000 13 4 C 1S -0.00221 0.00432 0.00000 0.28969 -0.41741 14 1PX 0.00330 0.02749 0.00000 0.43083 -0.45443 15 1PY -0.00580 0.00336 0.00000 -0.24167 0.32719 16 1PZ 0.00000 0.00000 -0.00926 0.00001 -0.00001 17 5 C 1S 0.01350 -0.00751 -0.00001 0.00134 0.00154 18 1PX 0.00132 -0.01463 0.00001 -0.00971 0.01021 19 1PY -0.01442 -0.01586 0.00000 0.00705 -0.02354 20 1PZ 0.00000 -0.00001 -0.33105 0.00000 0.00000 21 6 C 1S -0.00236 -0.00732 0.00000 -0.02085 0.00642 22 1PX -0.00134 -0.01845 0.00000 0.00642 -0.01756 23 1PY 0.01785 0.02027 0.00000 0.01483 -0.00423 24 1PZ 0.00000 0.00000 0.00661 0.00000 0.00000 25 7 C 1S -0.01246 -0.01618 0.00000 0.01852 0.02506 26 1PX -0.00805 0.04116 0.00000 -0.03565 -0.04754 27 1PY 0.00557 0.02818 0.00000 -0.01374 -0.01869 28 1PZ 0.00000 0.00000 -0.04852 0.00000 -0.00001 29 8 C 1S 0.38001 -0.18927 0.00001 -0.01381 -0.01583 30 1PX -0.54465 0.34112 -0.00001 0.03072 0.03625 31 1PY 0.28557 -0.05120 0.00002 0.01155 -0.00587 32 1PZ -0.00006 0.00003 0.14301 0.00000 0.00000 33 9 H 1S 0.02610 -0.00150 0.00000 0.57093 -0.00491 34 10 H 1S -0.04887 -0.03378 0.00000 -0.01917 0.01375 35 11 H 1S -0.00721 0.00402 0.00000 0.04498 -0.05363 36 12 H 1S 0.00184 0.06312 0.00000 0.00842 -0.00049 37 13 H 1S 0.00111 0.02892 0.05603 -0.00052 -0.00071 38 14 H 1S 0.01426 -0.01765 -0.03080 -0.00277 -0.00168 39 15 S 1S -0.00979 -0.01760 -0.00001 0.02492 0.03086 40 1PX -0.04436 0.01059 0.00000 -0.01706 -0.01563 41 1PY 0.00579 -0.01867 0.00000 -0.01965 -0.02368 42 1PZ -0.00001 0.00000 0.00832 0.00000 0.00000 43 1D 0 0.00666 0.00057 0.00000 -0.00752 -0.00872 44 1D+1 0.00001 0.00000 -0.00468 0.00000 0.00000 45 1D-1 0.00000 0.00000 -0.00362 0.00000 0.00000 46 1D+2 0.03275 -0.00871 0.00000 -0.00358 -0.00623 47 1D-2 0.01054 0.00702 0.00000 0.00518 0.00409 48 16 O 1S 0.00973 -0.00101 -0.00200 -0.00073 -0.00156 49 1PX 0.00102 -0.00493 0.00380 0.00785 0.00906 50 1PY -0.00866 0.01253 0.00530 0.00802 0.00959 51 1PZ -0.02767 0.00135 0.00163 0.00915 0.01198 52 17 O 1S 0.00972 -0.00101 0.00200 -0.00073 -0.00156 53 1PX 0.00105 -0.00494 -0.00380 0.00785 0.00905 54 1PY -0.00866 0.01253 -0.00530 0.00802 0.00959 55 1PZ 0.02767 -0.00135 0.00164 -0.00915 -0.01198 56 18 H 1S 0.00111 0.02892 -0.05602 -0.00052 -0.00071 57 19 H 1S 0.01427 -0.01767 0.03081 -0.00278 -0.00169 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.25487 0.00001 1.10575 14 1PX 0.32407 -0.00003 -0.06382 1.03959 15 1PY -0.09051 0.00000 -0.03274 0.04365 0.99563 16 1PZ 0.00001 0.64556 0.00000 0.00000 0.00000 17 5 C 1S -0.01149 0.00000 0.29247 0.01026 0.49346 18 1PX 0.00718 0.00000 0.01026 0.10357 -0.00065 19 1PY 0.01928 0.00000 -0.49346 0.00065 -0.64296 20 1PZ 0.00000 -0.00007 0.00001 -0.00003 -0.00001 21 6 C 1S -0.01483 0.00000 0.00134 -0.00971 -0.00705 22 1PX 0.00423 0.00000 0.00154 0.01021 0.02354 23 1PY 0.00852 0.00000 0.01149 -0.00718 0.01928 24 1PZ 0.00000 -0.32440 0.00000 0.00000 0.00000 25 7 C 1S 0.01733 0.00000 0.00406 0.00181 -0.00036 26 1PX -0.02905 0.00000 -0.00908 -0.00330 -0.00094 27 1PY -0.01184 0.00000 -0.00443 -0.00211 -0.00023 28 1PZ 0.00000 -0.00895 0.00000 0.00000 0.00000 29 8 C 1S 0.00829 0.00000 0.02322 0.03284 -0.01608 30 1PX 0.01490 0.00000 -0.03875 -0.05226 0.02862 31 1PY 0.00413 0.00000 0.01164 0.01883 -0.00888 32 1PZ 0.00000 -0.05563 0.00000 0.00000 0.00000 33 9 H 1S -0.79650 0.00001 -0.01618 -0.01575 0.00648 34 10 H 1S -0.01304 -0.00001 0.57048 -0.69130 -0.39921 35 11 H 1S 0.03488 0.00000 -0.01895 -0.00421 -0.01882 36 12 H 1S 0.00368 0.00000 0.04321 0.00210 0.06263 37 13 H 1S -0.00109 0.00449 -0.00095 -0.00127 0.00022 38 14 H 1S -0.00024 0.05788 0.00276 0.00412 -0.00143 39 15 S 1S 0.01435 -0.00001 -0.00405 -0.00642 0.00130 40 1PX -0.00980 0.00000 -0.00038 -0.00078 0.00046 41 1PY -0.00895 0.00000 0.00306 0.00620 -0.00311 42 1PZ 0.00000 -0.00426 0.00000 0.00000 0.00000 43 1D 0 -0.00402 0.00000 0.00173 0.00237 -0.00079 44 1D+1 0.00000 0.00230 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00217 0.00000 0.00000 0.00000 46 1D+2 -0.00216 0.00000 0.00298 0.00406 -0.00131 47 1D-2 0.00191 0.00000 -0.00057 -0.00051 0.00053 48 16 O 1S -0.00034 0.00113 0.00077 0.00118 -0.00036 49 1PX 0.00447 -0.00149 -0.00113 -0.00160 0.00039 50 1PY 0.00451 -0.00175 -0.00152 -0.00280 0.00178 51 1PZ 0.00516 -0.00036 -0.00355 -0.00506 0.00162 52 17 O 1S -0.00034 -0.00113 0.00077 0.00118 -0.00036 53 1PX 0.00447 0.00148 -0.00113 -0.00160 0.00039 54 1PY 0.00451 0.00175 -0.00152 -0.00280 0.00178 55 1PZ -0.00516 -0.00036 0.00355 0.00506 -0.00162 56 18 H 1S -0.00109 -0.00449 -0.00094 -0.00128 0.00022 57 19 H 1S -0.00025 -0.05788 0.00276 0.00412 -0.00143 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00001 1.10575 18 1PX -0.00003 -0.06382 1.03959 19 1PY 0.00001 0.03274 -0.04365 0.99563 20 1PZ 0.68500 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.28969 0.43083 0.24167 0.00001 22 1PX 0.00000 -0.41741 -0.45443 -0.32719 -0.00001 23 1PY 0.00000 -0.25487 -0.32407 -0.09051 -0.00001 24 1PZ -0.00007 0.00001 -0.00003 0.00000 0.64556 25 7 C 1S 0.00000 0.02322 0.03284 0.01608 0.00000 26 1PX 0.00000 -0.03875 -0.05226 -0.02862 0.00000 27 1PY 0.00000 -0.01164 -0.01883 -0.00888 0.00000 28 1PZ 0.03602 0.00000 0.00000 0.00000 -0.01096 29 8 C 1S 0.00000 0.00406 0.00181 0.00036 0.00000 30 1PX 0.00000 -0.00908 -0.00330 0.00094 0.00000 31 1PY 0.00000 0.00443 0.00211 -0.00023 0.00000 32 1PZ -0.01096 0.00000 0.00000 0.00000 0.03602 33 9 H 1S 0.00000 0.04321 0.00210 -0.06263 0.00000 34 10 H 1S -0.00004 -0.01895 -0.00421 0.01882 0.00000 35 11 H 1S 0.00000 0.57048 -0.69130 0.39921 -0.00004 36 12 H 1S 0.00000 -0.01618 -0.01575 -0.00648 0.00000 37 13 H 1S -0.03808 0.00276 0.00412 0.00143 0.00059 38 14 H 1S 0.00059 -0.00095 -0.00127 -0.00022 -0.03808 39 15 S 1S 0.00000 -0.00405 -0.00642 -0.00130 0.00000 40 1PX 0.00000 -0.00038 -0.00078 -0.00046 0.00000 41 1PY 0.00000 -0.00306 -0.00620 -0.00311 0.00000 42 1PZ 0.00090 0.00000 0.00000 0.00000 0.00090 43 1D 0 0.00000 0.00173 0.00237 0.00079 0.00000 44 1D+1 -0.00032 0.00000 0.00000 0.00000 -0.00032 45 1D-1 0.00142 0.00000 0.00000 0.00000 -0.00142 46 1D+2 0.00000 0.00298 0.00406 0.00131 0.00000 47 1D-2 0.00000 0.00057 0.00051 0.00053 0.00000 48 16 O 1S -0.00030 0.00077 0.00118 0.00036 -0.00030 49 1PX 0.00022 -0.00113 -0.00160 -0.00039 0.00022 50 1PY -0.00221 0.00152 0.00280 0.00178 0.00221 51 1PZ -0.00005 -0.00355 -0.00506 -0.00162 -0.00005 52 17 O 1S 0.00030 0.00077 0.00118 0.00036 0.00030 53 1PX -0.00021 -0.00113 -0.00160 -0.00039 -0.00021 54 1PY 0.00221 0.00152 0.00280 0.00178 -0.00221 55 1PZ -0.00006 0.00355 0.00506 0.00162 -0.00006 56 18 H 1S 0.03808 0.00276 0.00412 0.00143 -0.00058 57 19 H 1S -0.00058 -0.00094 -0.00128 -0.00022 0.03808 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX -0.00701 0.97272 23 1PY 0.07238 0.00311 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 C 1S -0.01381 -0.01583 -0.00829 0.00000 1.14666 26 1PX 0.03072 0.03625 -0.01490 0.00000 0.09448 27 1PY -0.01155 0.00587 0.00413 0.00000 -0.03331 28 1PZ 0.00000 0.00000 0.00000 -0.05563 0.00001 29 8 C 1S 0.01852 0.02506 -0.01733 0.00000 -0.04343 30 1PX -0.03565 -0.04754 0.02905 0.00000 -0.03069 31 1PY 0.01374 0.01869 -0.01184 0.00000 -0.06914 32 1PZ 0.00000 -0.00001 0.00000 -0.00895 -0.00001 33 9 H 1S 0.00842 -0.00049 -0.00368 0.00000 -0.00779 34 10 H 1S 0.04498 -0.05363 -0.03488 0.00000 0.00528 35 11 H 1S -0.01917 0.01375 0.01304 -0.00001 -0.00716 36 12 H 1S 0.57093 -0.00491 0.79650 0.00001 -0.01147 37 13 H 1S -0.00277 -0.00168 0.00024 0.05788 0.50242 38 14 H 1S -0.00052 -0.00071 0.00109 0.00449 0.01555 39 15 S 1S 0.02492 0.03086 -0.01435 -0.00001 0.20142 40 1PX -0.01706 -0.01563 0.00980 0.00000 -0.21856 41 1PY 0.01965 0.02368 -0.00895 0.00000 0.28059 42 1PZ 0.00000 0.00000 0.00000 -0.00426 0.00001 43 1D 0 -0.00752 -0.00872 0.00402 0.00000 -0.07115 44 1D+1 0.00000 0.00000 0.00000 0.00230 -0.00001 45 1D-1 0.00000 0.00000 0.00000 -0.00217 0.00000 46 1D+2 -0.00358 -0.00623 0.00216 0.00000 -0.01184 47 1D-2 -0.00518 -0.00409 0.00191 0.00000 -0.09767 48 16 O 1S -0.00073 -0.00156 0.00034 0.00113 0.00231 49 1PX 0.00785 0.00906 -0.00447 -0.00149 0.07538 50 1PY -0.00802 -0.00959 0.00451 0.00175 -0.08228 51 1PZ 0.00915 0.01198 -0.00516 -0.00036 0.04459 52 17 O 1S -0.00073 -0.00156 0.00034 -0.00113 0.00231 53 1PX 0.00785 0.00905 -0.00447 0.00148 0.07536 54 1PY -0.00802 -0.00959 0.00451 -0.00175 -0.08228 55 1PZ -0.00915 -0.01198 0.00516 -0.00036 -0.04462 56 18 H 1S -0.00278 -0.00169 0.00025 -0.05788 0.50244 57 19 H 1S -0.00052 -0.00071 0.00109 -0.00449 0.01555 26 27 28 29 30 26 1PX 1.15816 27 1PY -0.07501 1.23314 28 1PZ 0.00001 -0.00002 1.25915 29 8 C 1S -0.03069 0.06914 -0.00001 1.14666 30 1PX -0.07624 0.07530 -0.00001 0.09448 1.15816 31 1PY -0.07530 0.10828 -0.00002 0.03331 0.07501 32 1PZ -0.00001 0.00002 0.00039 0.00001 0.00001 33 9 H 1S 0.01278 0.00875 0.00000 -0.01147 0.01806 34 10 H 1S -0.00934 -0.00299 0.00000 -0.00716 0.01451 35 11 H 1S 0.01451 0.00383 0.00000 0.00528 -0.00934 36 12 H 1S 0.01806 0.00919 0.00000 -0.00779 0.01278 37 13 H 1S 0.09928 0.46845 -0.66693 0.01555 0.01704 38 14 H 1S 0.01704 -0.01854 -0.00006 0.50242 0.09928 39 15 S 1S 0.28823 -0.31876 0.00003 0.20142 0.28823 40 1PX -0.18296 0.30357 -0.00002 -0.21856 -0.18296 41 1PY 0.34703 -0.29336 0.00003 -0.28059 -0.34703 42 1PZ 0.00002 -0.00003 0.10033 0.00001 0.00002 43 1D 0 -0.09488 0.09503 -0.00001 -0.07115 -0.09488 44 1D+1 -0.00002 0.00002 -0.04934 -0.00001 -0.00002 45 1D-1 -0.00001 0.00000 0.03564 0.00000 0.00001 46 1D+2 -0.04873 -0.01524 0.00000 -0.01184 -0.04873 47 1D-2 -0.10628 0.13105 -0.00001 0.09767 0.10628 48 16 O 1S -0.00577 -0.00507 -0.01915 0.00231 -0.00577 49 1PX 0.08661 -0.09624 0.02214 0.07538 0.08661 50 1PY -0.08565 0.07716 -0.00308 0.08228 0.08565 51 1PZ 0.07985 -0.07221 0.01374 0.04459 0.07985 52 17 O 1S -0.00576 -0.00507 0.01915 0.00231 -0.00576 53 1PX 0.08657 -0.09619 -0.02211 0.07536 0.08657 54 1PY -0.08564 0.07714 0.00307 0.08228 0.08564 55 1PZ -0.07989 0.07225 0.01373 -0.04462 -0.07989 56 18 H 1S 0.09914 0.46850 0.66691 0.01555 0.01704 57 19 H 1S 0.01704 -0.01854 0.00006 0.50244 0.09914 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00002 1.25915 33 9 H 1S -0.00919 0.00000 0.84247 34 10 H 1S -0.00383 0.00000 -0.01294 0.84885 35 11 H 1S 0.00299 0.00000 -0.01252 -0.01278 0.84885 36 12 H 1S -0.00875 0.00000 0.01016 -0.01252 -0.01294 37 13 H 1S 0.01854 -0.00006 0.00379 0.00086 -0.00102 38 14 H 1S -0.46845 -0.66693 0.00666 -0.00102 0.00086 39 15 S 1S 0.31876 0.00003 -0.00152 0.00445 0.00445 40 1PX -0.30357 -0.00002 0.00137 -0.00180 -0.00180 41 1PY -0.29336 -0.00003 -0.00370 -0.00447 0.00447 42 1PZ 0.00003 0.10033 0.00000 0.00000 0.00000 43 1D 0 -0.09503 -0.00001 -0.00002 -0.00133 -0.00133 44 1D+1 -0.00002 -0.04934 0.00000 0.00000 0.00000 45 1D-1 0.00000 -0.03564 0.00000 0.00000 0.00000 46 1D+2 0.01524 0.00000 -0.00101 -0.00123 -0.00123 47 1D-2 0.13105 0.00001 0.00145 0.00065 -0.00065 48 16 O 1S 0.00507 -0.01915 -0.00015 -0.00031 -0.00031 49 1PX 0.09624 0.02214 -0.00047 0.00140 0.00140 50 1PY 0.07716 0.00308 0.00155 0.00208 -0.00208 51 1PZ 0.07221 0.01374 0.00009 0.00209 0.00209 52 17 O 1S 0.00507 0.01915 -0.00015 -0.00031 -0.00031 53 1PX 0.09619 -0.02211 -0.00047 0.00139 0.00139 54 1PY 0.07714 -0.00307 0.00155 0.00208 -0.00208 55 1PZ -0.07225 0.01373 -0.00009 -0.00209 -0.00209 56 18 H 1S 0.01854 0.00006 0.00379 0.00086 -0.00102 57 19 H 1S -0.46850 0.66691 0.00666 -0.00102 0.00086 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00666 0.77286 38 14 H 1S 0.00379 0.00360 0.77286 39 15 S 1S -0.00152 0.00004 0.00004 1.21566 40 1PX 0.00137 0.00331 0.00331 -0.02485 0.65772 41 1PY 0.00370 0.03097 -0.03097 0.00000 0.00000 42 1PZ 0.00000 -0.04217 -0.04217 -0.00001 -0.00002 43 1D 0 -0.00002 0.00156 0.00156 0.01388 0.07068 44 1D+1 0.00000 0.02714 0.02714 0.00000 0.00004 45 1D-1 0.00000 -0.01868 0.01868 0.00000 0.00000 46 1D+2 -0.00101 -0.01546 -0.01546 0.01282 0.06524 47 1D-2 -0.00145 0.00338 -0.00338 0.00000 0.00000 48 16 O 1S -0.00015 0.01300 0.01300 0.11025 0.19247 49 1PX -0.00047 -0.03400 -0.03400 -0.22134 0.12228 50 1PY -0.00155 -0.00451 0.00451 0.00000 0.00000 51 1PZ 0.00009 -0.01414 -0.01414 -0.43263 -0.45622 52 17 O 1S -0.00015 -0.00744 -0.00744 0.11019 0.19231 53 1PX -0.00047 0.01588 0.01588 -0.22117 0.12248 54 1PY -0.00155 -0.00967 0.00967 0.00000 0.00000 55 1PZ -0.00009 -0.00834 -0.00834 0.43272 0.45610 56 18 H 1S 0.00666 0.06173 0.00026 0.00004 0.00332 57 19 H 1S 0.00379 0.00026 0.06173 0.00004 0.00332 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 -0.00002 0.12834 44 1D+1 0.00000 0.12158 0.00000 0.09426 45 1D-1 0.00002 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00001 -0.00691 0.00002 0.00000 47 1D-2 -0.05256 0.00000 0.00000 0.00000 0.00002 48 16 O 1S 0.00000 0.31107 0.06983 0.06302 0.00000 49 1PX 0.00000 -0.45137 -0.29852 0.05573 0.00000 50 1PY 0.39618 0.00000 0.00000 0.00000 0.23443 51 1PZ 0.00000 -0.33633 -0.01035 -0.26722 0.00000 52 17 O 1S 0.00000 -0.31103 0.06983 -0.06293 0.00000 53 1PX 0.00000 0.45123 -0.29844 -0.05594 0.00000 54 1PY 0.39610 0.00000 0.00000 0.00000 -0.23440 55 1PZ 0.00000 -0.33668 0.01063 -0.26721 0.00000 56 18 H 1S 0.03094 0.04216 0.00157 -0.02714 0.01867 57 19 H 1S -0.03094 0.04216 0.00157 -0.02714 -0.01867 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.01696 0.00000 1.87841 49 1PX 0.05082 0.00000 0.12765 1.72633 50 1PY 0.00000 0.17672 0.00000 0.00000 1.83948 51 1PZ -0.06403 0.00000 0.21753 -0.19284 0.00000 52 17 O 1S 0.01692 0.00000 0.02932 -0.07728 0.00000 53 1PX 0.05079 0.00000 -0.07730 0.02665 0.00000 54 1PY 0.00000 0.17659 0.00000 0.00000 -0.10380 55 1PZ 0.06390 0.00000 -0.03520 -0.02571 0.00000 56 18 H 1S -0.01546 0.00339 -0.00745 0.01588 -0.00968 57 19 H 1S -0.01546 -0.00339 -0.00745 0.01588 0.00968 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.03521 1.87850 53 1PX 0.02576 0.12754 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.26044 -0.21750 0.19282 0.00000 1.47969 56 18 H 1S 0.00832 0.01300 -0.03401 -0.00449 0.01416 57 19 H 1S 0.00832 0.01300 -0.03401 0.00449 0.01416 56 57 56 18 H 1S 0.77289 57 19 H 1S 0.00360 0.77289 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08286 2 1PX 0.00000 0.92099 3 1PY 0.00000 0.00000 0.94869 4 1PZ 0.00000 0.00000 0.00000 1.00443 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08286 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92099 7 1PY 0.00000 0.94869 8 1PZ 0.00000 0.00000 1.00443 9 3 C 1S 0.00000 0.00000 0.00000 1.10634 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97272 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07362 12 1PZ 0.00000 1.01697 13 4 C 1S 0.00000 0.00000 1.10575 14 1PX 0.00000 0.00000 0.00000 1.03959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99624 17 5 C 1S 0.00000 1.10575 18 1PX 0.00000 0.00000 1.03959 19 1PY 0.00000 0.00000 0.00000 0.99563 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99624 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10634 22 1PX 0.00000 0.97272 23 1PY 0.00000 0.00000 1.07362 24 1PZ 0.00000 0.00000 0.00000 1.01697 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.14666 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.15816 27 1PY 0.00000 1.23314 28 1PZ 0.00000 0.00000 1.25915 29 8 C 1S 0.00000 0.00000 0.00000 1.14666 30 1PX 0.00000 0.00000 0.00000 0.00000 1.15816 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25915 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77286 38 14 H 1S 0.00000 0.00000 0.77286 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.72633 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83948 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47989 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.72651 54 1PY 0.00000 0.00000 0.00000 1.83956 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47969 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 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23314 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77286 38 14 H 1S 0.77286 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87841 49 1PX 1.72633 50 1PY 1.83948 51 1PZ 1.47989 52 17 O 1S 1.87850 53 1PX 1.72651 54 1PY 1.83956 55 1PZ 1.47969 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924114 17 O -0.924259 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924114 17 O -0.924259 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271849 14 H 0.271849 15 S 3.461497 16 O -1.257627 17 O -1.257621 18 H 0.271822 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257627 17 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535774968D+02 E-N=-6.097491659528D+02 KE=-3.445633013341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633013341D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8168 -0.9694 -0.0863 -0.0094 0.4759 1.7181 Low frequencies --- 51.5824 127.8424 230.4201 Diagonal vibrational polarizability: 47.8227870 41.0217666 108.7755683 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 -- 51.5823 127.8424 230.4201 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9906 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9466 637.9521 796.5457 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 14 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 14 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6259 885.0645 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4294 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 3 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 4 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 8 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 13 1 0.12 0.07 0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 14 1 0.12 -0.07 0.05 0.48 0.00 0.05 0.49 0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.10 0.07 -0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 19 1 0.10 -0.07 -0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2881 1136.9220 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8478 16.4573 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 14 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2266 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 14 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.10 0.18 -0.34 0.26 -0.19 0.34 -0.27 19 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 -0.19 -0.34 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8757 119.5454 291.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 14 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 19 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 37 38 39 A A A Frequencies -- 1256.0959 1288.6221 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9261 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 14 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 19 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3633 1519.2194 1642.0483 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3739 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 14 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.0081 2657.8710 2659.1747 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 8 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 -0.07 -0.32 0.38 14 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 -0.07 0.32 0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 0.07 0.32 0.38 19 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3808 24.1866 4.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 14 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 19 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8324 2758.3000 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7031 331.1396 81.6012 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036842670.392273007.97364 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752531 -107.651680 Total V=0 0.786091D+16 15.895473 36.600679 Vib (Bot) 0.240893D-60 -60.618176 -139.578508 Vib (Bot) 1 0.400701D+01 0.602820 1.388045 Vib (Bot) 2 0.159552D+01 0.202902 0.467198 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107109D+03 2.029827 4.673850 Vib (V=0) 1 0.453808D+01 0.656872 1.512505 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001274 0.000000139 -0.000001913 2 6 0.000001246 -0.000000150 -0.000001918 3 6 -0.000004670 -0.000000105 0.000000165 4 6 0.000003510 -0.000004514 -0.000005018 5 6 0.000003531 0.000004517 -0.000005029 6 6 -0.000004717 0.000000094 0.000000159 7 6 0.000000559 -0.000001518 -0.000010108 8 6 0.000000568 0.000001514 -0.000010110 9 1 0.000000350 0.000000371 -0.000000816 10 1 0.000000279 0.000000521 0.000003365 11 1 0.000000272 -0.000000513 0.000003370 12 1 0.000000349 -0.000000353 -0.000000812 13 1 -0.000008920 -0.000005567 0.000007054 14 1 -0.000008921 0.000005567 0.000007064 15 16 0.000007322 0.000000005 -0.000146753 16 8 0.000031568 -0.000000001 0.000070687 17 8 -0.000039862 -0.000000004 0.000071164 18 1 0.000008130 0.000006206 0.000009728 19 1 0.000008132 -0.000006207 0.000009721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146753 RMS 0.000024907 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081145 RMS 0.000011099 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D42 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D45 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D54 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.252971D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0023 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9987 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1163 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.2954 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4518 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) 7.4295 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) -124.3176 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1163 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.4518 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) -7.4295 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7451153541,0.7095893516,-0.082217085|C,-0. 7451084963,-0.7095985235,-0.0821995982|C,-1.9462890241,-1.4089785355,- 0.177462235|C,-3.151204673,-0.6979117506,-0.2730632198|C,-3.1512114096 ,0.6978745865,-0.2730804947|C,-1.9463026073,1.408955388,-0.1774970695| C,0.59686551,1.3495080471,0.0242894416|C,0.5968785583,-1.349501613,0.0 243225217|H,-1.9516025659,-2.4973933181,-0.1778490635|H,-4.0917656204, -1.2425245341,-0.3477503544|H,-4.091777601,1.2424764054,-0.3477812399| H,-1.9516266765,2.4973700762,-0.1779108898|H,0.7994497725,2.0189058824 ,-0.8376125831|H,0.799469249,-2.0189185179,-0.8375632013|S,1.753193901 7,0.0000099365,0.116041199|O,2.3881153046,0.0000289352,1.4155733381|O, 2.5847966411,-0.0000004944,-1.0675621363|H,0.6607572598,2.0189773143,0 .9072475953|H,0.6607768311,-2.018948636,0.9072970749||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.1016452|RMSD=6.909e-010|RMSF=2.491e-005|ZeroP oint=0.1362011|Thermal=0.1452333|Dipole=-2.1893845,-0.0000128,-0.17286 05|DipoleDeriv=0.2562078,0.1474648,0.0131383,0.481473,0.0575875,0.0382 026,0.0131262,0.0117028,0.0915521,0.2562139,-0.1474625,0.0131423,-0.48 14707,0.0575802,-0.0382016,0.0131381,-0.0117018,0.0915534,-0.129588,0. 0479935,0.0044074,-0.0036649,-0.2557534,-0.0002893,0.0044055,0.0038077 ,-0.184865,-0.2619928,-0.0665534,-0.0086392,0.0119981,-0.1463227,0.000 9457,-0.0086333,-0.0052681,-0.153775,-0.2619934,0.066552,-0.0086409,-0 .0119994,-0.1463221,-0.000946,-0.008633,0.0052679,-0.1537752,-0.129587 5,-0.0479921,0.0044085,0.0036662,-0.2557539,0.0002911,0.0044054,-0.003 8059,-0.1848649,-1.318577,0.0186387,-0.0249873,-0.1575358,-1.1346258,- 0.0125516,-0.0250287,0.0014963,-1.0044922,-1.3185784,-0.0186411,-0.024 987,0.1575334,-1.1346241,0.0125545,-0.0250326,-0.0014935,-1.0044925,0. 0879525,0.0093704,-0.005854,0.0347268,0.3142009,0.0027505,-0.005851,0. 0007399,0.1612754,0.2734649,0.1026424,0.0093788,0.1120072,0.141487,0.0 088879,0.0093805,0.0081458,0.1560026,0.273467,-0.1026409,0.0093815,-0. 1120057,0.1414845,-0.0088875,0.0093834,-0.0081454,0.156003,0.0879529,- 0.0093728,-0.0058538,-0.0347292,0.3142004,-0.0027543,-0.0058502,-0.000 7438,0.1612754,0.2129403,0.0598399,-0.0245176,0.0511705,0.3127442,-0.0 281284,0.0046754,-0.0865593,0.2898631,0.2129414,-0.0598415,-0.0245164, -0.0511713,0.3127459,0.0281276,0.0046758,0.0865588,0.2898603,4.2037278 ,0.0000078,0.0604487,0.0000079,2.734001,0.000009,0.0604721,0.000009,3. 446763,-1.3789343,-0.0000043,-0.1903324,-0.0000082,-0.9689459,-0.00000 65,-0.5097083,-0.000008,-1.4250006,-1.4889246,-0.0000003,0.1800109,0.0 000036,-0.9690255,-0.0000034,0.4994313,-0.0000018,-1.3149121,0.2117307 ,0.0454144,0.0120117,0.0460963,0.3127245,0.035842,-0.0171726,0.0948715 ,0.2910105,0.2117316,-0.0454151,0.0120132,-0.0460977,0.3127204,-0.0358 425,-0.0171706,-0.0948722,0.2910137|Polar=112.4088398,0.0001809,89.451 4562,5.5504186,-0.0005499,42.8729265|HyperPolar=-216.6032932,-0.001133 4,3.4733419,0.0000558,-4.5224188,-0.0010365,0.2936799,-79.6483057,-0.0 006281,-18.9051894|PG=C01 [X(C8H8O2S1)]|NImag=0||0.72894098,-0.0263407 4,0.62876924,0.04549177,-0.00208591,0.15918863,-0.07897891,0.05941500, -0.00120347,0.72894043,-0.05941318,-0.27122979,-0.00471073,0.02634277, 0.62876985,-0.00120205,0.00471582,-0.06390702,0.04549104,0.00207477,0. 15918852,0.04975468,-0.13479402,0.00360376,-0.26565874,-0.04435483,-0. 01609262,0.65471614,-0.02848671,-0.04184139,-0.00225897,-0.17240210,-0 .15986697,-0.01367327,0.00866765,0.61674042,0.00360246,-0.01069287,0.0 0464038,-0.01609132,-0.00351431,-0.06400780,0.04079205,0.00067435,0.14 373658,-0.03440900,0.04766041,-0.00247596,-0.09367629,-0.05320544,-0.0 0781586,-0.25382645,0.15949083,-0.01502475,0.61161026,0.04750976,-0.09 016200,0.00377021,0.05554046,0.10156568,0.00440550,0.02810533,-0.15095 001,0.00223061,-0.01497342,0.64892687,-0.00247561,0.00378225,-0.003404 41,-0.00781759,-0.00422220,0.00423623,-0.01502284,0.01265434,-0.065670 26,0.03725806,-0.00118961,0.14508494,-0.09367627,0.05320336,-0.0078171 4,-0.03440808,-0.04765993,-0.00247474,0.05247527,0.02998347,0.00367920 ,-0.09700995,0.06624904,-0.00250557,0.61160993,-0.05554254,0.10156565, -0.00440798,-0.04750928,-0.09016310,-0.00376809,0.13794387,-0.04579838 ,0.01094458,-0.06624690,-0.32498933,-0.00525276,0.01497395,0.64892720, -0.00781626,0.00421972,0.00423623,-0.00247439,-0.00378013,-0.00340422, 0.00367732,0.00237997,0.00639141,-0.00250399,0.00525916,-0.06563867,0. 03725770,0.00117749,0.14508489,-0.26566090,0.04435345,-0.01609387,0.04 975310,0.13479500,0.00360041,-0.11442076,0.00133444,-0.00889726,0.0524 7689,-0.13794282,0.00368076,-0.25382459,-0.02810666,-0.01502202,0.6547 1630,0.17240072,-0.15986447,0.01367549,0.02848769,-0.04183949,0.002260 15,-0.00133569,-0.00730514,-0.00010594,-0.02998242,-0.04580033,-0.0023 7864,-0.15949216,-0.15095217,-0.01265238,-0.00866636,0.61674024,-0.016 09564,0.00351653,-0.06400822,0.00360165,0.01069405,0.00464006,-0.00889 722,0.00010596,-0.00297889,0.00368005,-0.01094325,0.00639173,-0.015020 78,-0.00222864,-0.06566990,0.04079230,-0.00068568,0.14373661,-0.209878 33,-0.06835792,-0.01189418,-0.01440497,-0.02150653,-0.00157915,0.00195 332,-0.00125713,-0.00025230,-0.00077268,-0.00053286,-0.00007385,-0.001 73377,0.00261286,-0.00058307,-0.04594840,-0.00680291,-0.00401578,0.447 82022,-0.08037524,-0.08797508,-0.00637805,-0.02727464,-0.03615355,-0.0 0216377,0.00103658,-0.00231373,0.00008221,-0.00097784,0.00047008,-0.00 007751,0.00163867,-0.00056751,0.00012980,0.00562467,0.00983431,0.00044 613,0.06244886,0.43587870,-0.01189234,-0.00542396,-0.06098411,-0.00157 916,-0.00170609,0.00536923,-0.00025246,-0.00009960,0.00511317,-0.00007 390,-0.00004245,0.00015383,-0.00058271,0.00020731,0.00556630,-0.004016 70,-0.00053996,0.00435397,0.00407083,0.00499068,0.39655078,-0.01440544 ,0.02150670,-0.00157970,-0.20987979,0.06835646,-0.01189591,-0.04594841 ,0.00680227,-0.00401594,-0.00173373,-0.00261288,-0.00058300,-0.0007727 0,0.00053284,-0.00007386,0.00195332,0.00125717,-0.00025233,0.00942448, 0.00375219,-0.00015262,0.44782144,0.02727481,-0.03615298,0.00216478,0. 08037378,-0.08797335,0.00637859,-0.00562531,0.00983432,-0.00044630,-0. 00163870,-0.00056756,-0.00012965,0.00097783,0.00047009,0.00007750,-0.0 0103655,-0.00231373,-0.00008203,-0.00375187,-0.02432880,-0.00029752,-0 .06244866,0.43587723,-0.00157985,0.00170709,0.00536914,-0.01189436,0.0 0542450,-0.06098439,-0.00401656,0.00053979,0.00435397,-0.00058267,-0.0 0020717,0.00556630,-0.00007393,0.00004244,0.00015383,-0.00025244,0.000 09978,0.00511317,-0.00015253,0.00029839,0.01132090,0.00407241,-0.00499 162,0.39655103,-0.00221514,-0.00076694,-0.00063240,-0.00698304,-0.0297 5607,-0.00103799,-0.03418861,-0.00124100,0.00060098,-0.00646011,0.0285 6284,-0.00095110,-0.00257099,0.00110799,-0.00061597,0.00015412,-0.0000 6636,0.00000770,-0.00034690,-0.00039058,0.00002025,-0.00018274,0.00071 395,0.00017505,0.05367808,-0.00153634,-0.00082366,-0.00012171,-0.01586 966,-0.02561574,-0.00125789,-0.00112154,-0.21977393,-0.00008344,0.0143 8443,-0.02661343,0.00114196,0.00139099,-0.00031441,0.00011052,-0.00000 392,0.00062925,-0.00000028,0.00061908,-0.00001491,0.00004909,0.0008047 4,-0.00132513,0.00006375,0.00164152,0.27292211,-0.00063227,-0.00006103 ,0.00570767,-0.00103806,-0.00235929,0.00602916,0.00060025,-0.00009259, -0.04171698,-0.00095028,0.00226623,0.00544599,-0.00061594,0.00008832,0 .00514403,0.00000735,-0.00000535,0.00005763,0.00002029,-0.00003097,-0. 00060079,0.00017514,0.00005659,-0.00237568,0.00238814,0.00012261,0.023 76387,0.00017649,-0.00040899,-0.00001336,-0.00199546,0.00210897,-0.000 57936,-0.04053744,-0.00444715,-0.00365125,-0.17194707,-0.08007029,-0.0 1034165,-0.00278672,-0.01215083,-0.00066327,0.00008511,0.00022251,-0.0 0042387,0.00069842,0.00033796,0.00012925,-0.00006006,-0.00057575,0.000 03083,-0.00030877,0.00056582,0.00006846,0.21648729,0.00012105,-0.00008 327,0.00000962,0.00103392,-0.00083888,0.00008189,0.00997394,0.00679883 ,0.00079150,-0.07998878,-0.08031718,-0.00635121,-0.02658322,-0.0308550 6,-0.00210990,0.00034619,-0.00313123,0.00002744,0.00035115,0.00025047, 0.00002786,0.00071684,0.00003655,0.00005683,0.00087427,0.00052201,0.00 006941,0.09419497,0.10859468,-0.00001364,-0.00003197,0.00034394,-0.000 57934,0.00016692,0.00525727,-0.00365035,-0.00035340,0.00517843,-0.0103 4258,-0.00635717,-0.04252903,-0.00066354,-0.00096497,0.00551582,-0.000 42317,0.00001793,0.00538994,0.00012921,0.00002682,-0.00091999,0.000030 79,-0.00004572,-0.00044564,0.00006839,0.00004485,-0.00116607,0.0153198 7,0.00747906,0.02474321,-0.00199543,-0.00210899,-0.00057930,0.00017648 ,0.00040899,-0.00001337,0.00008511,-0.00022249,-0.00042387,-0.00278709 ,0.01215109,-0.00066359,-0.17194862,0.08006915,-0.01034371,-0.04053739 ,0.00444661,-0.00365135,-0.00006006,0.00057575,0.00003082,0.00069843,- 0.00033796,0.00012926,0.00007156,0.00013392,0.00003186,0.00092830,-0.0 0014098,0.00017651,0.21648912,-0.00103394,-0.00083892,-0.00008175,-0.0 0012104,-0.00008327,-0.00000961,-0.00034617,-0.00313124,-0.00002723,0. 02658348,-0.03085461,0.00211080,0.07998764,-0.08031532,0.00635205,-0.0 0997449,0.00679877,-0.00079157,-0.00071684,0.00003655,-0.00005684,-0.0 0035114,0.00025046,-0.00002789,0.00042017,-0.00024930,0.00003332,0.000 14100,-0.00074819,0.00001115,-0.09419355,0.10859249,-0.00057932,-0.000 16678,0.00525728,-0.00001363,0.00003198,0.00034394,-0.00042316,-0.0000 1772,0.00538994,-0.00066421,0.00096586,0.00551575,-0.01034464,0.006358 02,-0.04252934,-0.00365011,0.00035333,0.00517843,0.00003080,0.00004571 ,-0.00044564,0.00012922,-0.00002685,-0.00091999,0.00003186,0.00001062, -0.00032733,0.00017651,-0.00001116,-0.00128111,0.01532230,-0.00748100, 0.02474358,-0.00698348,0.02975623,-0.00103874,-0.00221516,0.00076692,- 0.00063242,0.00015412,0.00006636,0.00000770,-0.00257096,-0.00110802,-0 .00061594,-0.00645969,-0.02856267,-0.00095038,-0.03418862,0.00124281,0 .00060095,-0.00018273,-0.00071394,0.00017506,-0.00034690,0.00039058,0. 00002024,0.00000316,0.00000165,0.00006932,0.00007157,-0.00042016,0.000 03187,-0.00030875,-0.00087428,0.00006841,0.05367810,0.01586981,-0.0256 1521,0.00125866,0.00153631,-0.00082363,0.00012186,0.00000392,0.0006292 5,0.00000027,-0.00139103,-0.00031444,-0.00011039,-0.01438426,-0.026613 93,-0.00114118,0.00112335,-0.21977392,0.00008786,-0.00080472,-0.001325 14,-0.00006378,-0.00061909,-0.00001491,-0.00004910,-0.00000165,-0.0002 5416,-0.00000012,-0.00013391,-0.00024930,-0.00001062,-0.00056582,0.000 52200,-0.00004490,-0.00164358,0.27292209,-0.00103847,0.00236007,0.0060 2907,-0.00063230,0.00006119,0.00570767,0.00000734,0.00000534,0.0000576 3,-0.00061590,-0.00008820,0.00514403,-0.00094990,-0.00226544,0.0054460 7,0.00060022,0.00009701,-0.04171698,0.00017516,-0.00005661,-0.00237568 ,0.00002031,0.00003096,-0.00060079,0.00006932,0.00000010,-0.00086535,0 .00003186,-0.00003333,-0.00032733,0.00006848,-0.00006946,-0.00116607,0 .00238818,-0.00012876,0.02376387,-0.01438331,-0.02078786,0.01810902,-0 .00122779,-0.00070389,-0.00017818,-0.00014601,-0.00013302,-0.00069236, 0.00012347,-0.00013409,0.00000910,0.00030038,0.00022810,-0.00052793,-0 .00117625,-0.00017185,-0.00001675,-0.04144838,-0.01756054,0.02447359,- 0.00081230,0.00126429,0.00083776,-0.00003181,-0.00009839,0.00003789,-0 .00006423,-0.00002599,0.00009089,-0.00004388,0.00005383,0.00004577,-0. 00049537,0.00004789,0.00033287,0.05193198,-0.01720532,-0.01133561,0.01 076518,-0.00032613,-0.00043983,0.00009258,-0.00005842,-0.00006492,-0.0 0023533,0.00023394,0.00005903,0.00000499,0.00000266,-0.00016851,-0.000 31721,0.00026864,-0.00030633,0.00030589,-0.01890708,-0.09600319,0.0838 4592,-0.00012777,0.00022815,-0.00110287,-0.00000458,-0.00005181,0.0000 3794,-0.00012453,-0.00007039,0.00003890,-0.00006581,0.00007715,0.00000 165,0.00026277,0.00049437,0.00006753,0.02545873,0.12339065,0.00924050, 0.00719371,0.00075932,-0.00043504,-0.00028460,-0.00004108,0.00002813,- 0.00015577,-0.00013090,-0.00003518,-0.00004852,-0.00003080,-0.00008298 ,0.00015955,-0.00009160,-0.00021610,-0.00025700,-0.00013556,0.02555521 ,0.08492212,-0.14261036,-0.00030228,-0.00139487,-0.00085584,-0.0000278 1,0.00003105,0.00004764,0.00003667,0.00002080,0.00003623,0.00001842,-0 .00005870,0.00005192,0.00010505,-0.00009813,0.00026702,-0.03181841,-0. 10747345,0.16597094,-0.00122780,0.00070388,-0.00017819,-0.01438368,0.0 2078827,0.01810862,-0.00117625,0.00017184,-0.00001676,0.00030038,-0.00 022810,-0.00052792,0.00012347,0.00013409,0.00000909,-0.00014601,0.0001 3300,-0.00069237,-0.00081229,-0.00126428,0.00083778,-0.04144873,0.0175 6166,0.02447397,-0.00049537,-0.00004789,0.00033287,-0.00004388,-0.0000 5383,0.00004577,-0.00006423,0.00002599,0.00009089,-0.00003181,0.000098 39,0.00003788,0.00010734,-0.00002021,-0.00004185,0.05193248,0.00032611 ,-0.00043982,-0.00009258,0.01720552,-0.01133568,-0.01076471,-0.0002686 5,-0.00030633,-0.00030589,-0.00000266,-0.00016851,0.00031721,-0.000233 94,0.00005903,-0.00000499,0.00005842,-0.00006491,0.00023533,0.00012775 ,0.00022820,0.00110285,0.01890822,-0.09600695,-0.08384682,-0.00026277, 0.00049437,-0.00006753,0.00006581,0.00007715,-0.00000165,0.00012454,-0 .00007039,-0.00003890,0.00000458,-0.00005181,-0.00003793,0.00002021,-0 .00020594,-0.00004735,-0.02546019,0.12339540,-0.00043505,0.00028461,-0 .00004109,0.00924016,-0.00719332,0.00075975,-0.00021610,0.00025700,-0. 00013556,-0.00008298,-0.00015955,-0.00009160,-0.00003517,0.00004852,-0 .00003080,0.00002813,0.00015576,-0.00013091,-0.00030230,0.00139484,-0. 00085590,0.02555556,-0.08492300,-0.14260624,0.00010506,0.00009812,0.00 026702,0.00001842,0.00005870,0.00005192,0.00003667,-0.00002080,0.00003 623,-0.00002781,-0.00003105,0.00004764,-0.00004185,0.00004736,0.000234 95,-0.03181882,0.10747417,0.16596569,-0.04656848,0.01283773,-0.0041541 9,-0.04656813,-0.01283841,-0.00415386,-0.00124884,0.00205267,-0.000060 43,0.00129817,-0.00015001,0.00013371,0.00129817,0.00015003,0.00013370, -0.00124878,-0.00205265,-0.00006038,-0.08675089,0.02924398,-0.00058550 ,-0.08675038,-0.02924378,-0.00058476,0.00022282,-0.00160400,-0.0000411 9,-0.00134118,-0.00079391,-0.00012845,-0.00134118,0.00079389,-0.000128 47,0.00022279,0.00160400,-0.00004123,0.00532609,0.01207948,-0.00753343 ,0.00532635,-0.01207940,-0.00753300,0.56721983,0.02393238,0.01296145,0 .00189771,-0.02393306,0.01296103,-0.00189793,0.00428104,-0.00350774,0. 00033945,-0.00046197,-0.00041826,-0.00003642,0.00046198,-0.00041826,0. 00003642,-0.00428101,-0.00350782,-0.00033938,0.02365093,-0.10820047,0. 00187181,-0.02365073,-0.10820108,-0.00187111,-0.00094894,0.00021650,-0 .00007528,0.00054629,0.00006487,0.00004331,-0.00054630,0.00006488,-0.0 0004331,0.00094894,0.00021653,0.00007530,0.01502581,-0.02222184,0.0140 5535,-0.01502588,-0.02222293,-0.01405479,0.00000058,0.40228933,-0.0041 5439,0.00102037,0.00544281,-0.00415379,-0.00102060,0.00544289,-0.00006 055,0.00016313,-0.00049529,0.00013363,-0.00001201,-0.00037616,0.000133 61,0.00001201,-0.00037616,-0.00006044,-0.00016306,-0.00049528,-0.00058 932,0.00231845,-0.07937740,-0.00058872,-0.00231775,-0.07937730,-0.0000 4112,-0.00012721,0.00073860,-0.00012846,-0.00006296,0.00026769,-0.0001 2845,0.00006296,0.00026769,-0.00004114,0.00012722,0.00073859,-0.013597 44,0.01978062,0.00363895,-0.01359688,-0.01978012,0.00363978,-0.0183854 3,0.00000478,0.80062240,0.00115032,0.00122901,0.00029229,0.00115032,-0 .00122896,0.00029232,-0.00024097,-0.00021904,-0.00005685,-0.00042925,0 .00001446,-0.00006884,-0.00042925,-0.00001446,-0.00006884,-0.00024098, 0.00021903,-0.00005685,-0.00782976,0.01370309,-0.01866170,-0.00782945, -0.01370365,-0.01866121,0.00003627,0.00040696,0.00007445,0.00033572,0. 00021639,0.00004854,0.00033572,-0.00021639,0.00004855,0.00003627,-0.00 040695,0.00007446,-0.00196995,0.00001887,0.00108360,-0.00196995,-0.000 01886,0.00108359,-0.13100641,-0.00000219,-0.14957658,0.13390093,-0.001 26398,-0.00257728,0.00002969,0.00126406,-0.00257733,-0.00002963,-0.000 84923,0.00061532,-0.00007166,0.00011750,0.00012050,0.00001017,-0.00011 751,0.00012050,-0.00001017,0.00084921,0.00061533,0.00007164,0.01778617 ,0.00299467,0.01649562,-0.01778665,0.00299371,-0.01649583,0.00019037,- 0.00009534,0.00005756,-0.00011016,-0.00002832,-0.00000411,0.00011017,- 0.00002832,0.00000410,-0.00019037,-0.00009535,-0.00005756,-0.00005047, -0.00061174,-0.00120724,0.00005047,-0.00061167,0.00120728,-0.00000210, -0.05779916,-0.00000446,0.00000259,0.04021902,0.00154803,0.00218186,-0 .00026104,0.00154802,-0.00218179,-0.00026098,-0.00046291,0.00001900,0. 00017818,-0.00044854,-0.00002515,0.00007175,-0.00044854,0.00002515,0.0 0007175,-0.00046293,-0.00001901,0.00017818,-0.01505465,0.01026292,0.00 178030,-0.01505412,-0.01026309,0.00178096,0.00007859,0.00034910,-0.000 17729,0.00027184,0.00019670,-0.00006421,0.00027184,-0.00019670,-0.0000 6421,0.00007860,-0.00034910,-0.00017728,0.00037547,-0.00176592,0.00068 127,0.00037545,0.00176595,0.00068120,-0.14277449,-0.00000443,-0.362821 94,0.17430895,0.00000529,0.40296741,0.00140134,0.00155642,-0.00002708, 0.00140134,-0.00155638,-0.00002705,-0.00031123,-0.00021340,-0.00002128 ,-0.00049722,0.00001033,-0.00002197,-0.00049722,-0.00001034,-0.0000219 7,-0.00031124,0.00021340,-0.00002129,-0.01283491,0.01515109,0.01633118 ,-0.01283457,-0.01515084,0.01633142,0.00005475,0.00045683,-0.00003746, 0.00037561,0.00024465,0.00002167,0.00037562,-0.00024464,0.00002168,0.0 0005476,-0.00045683,-0.00003745,-0.00064799,-0.00210094,0.00083540,-0. 00064803,0.00210095,0.00083536,-0.18208450,0.00000157,0.17816843,0.015 70663,-0.00000002,-0.00211357,0.19465471,-0.00124435,-0.00257674,-0.00 022819,0.00124436,-0.00257669,0.00022824,-0.00084985,0.00061523,-0.000 06309,0.00011771,0.00012055,0.00000840,-0.00011771,0.00012054,-0.00000 840,0.00084985,0.00061525,0.00006308,0.02016313,0.00299235,-0.01348965 ,-0.02016297,0.00299253,0.01348990,0.00019707,-0.00009536,-0.00002684, -0.00010945,-0.00002833,-0.00001330,0.00010944,-0.00002833,0.00001330, -0.00019707,-0.00009536,0.00002684,-0.00231018,0.00088637,0.00022113,0 .00231020,0.00088641,-0.00022123,0.00000149,-0.05784519,-0.00000224,0. 00000013,0.01497182,-0.00000065,-0.00000179,0.04026882,-0.00128211,-0. 00196147,-0.00051239,-0.00128216,0.00196151,-0.00051244,0.00038487,-0. 00005340,0.00024875,0.00035778,0.00002714,0.00013987,0.00035779,-0.000 02713,0.00013987,0.00038485,0.00005340,0.00024875,0.01272424,-0.007977 73,0.00678354,0.01272466,0.00797794,0.00678302,-0.00004155,-0.00028063 ,-0.00019583,-0.00020164,-0.00016016,-0.00010416,-0.00020165,0.0001601 6,-0.00010417,-0.00004155,0.00028063,-0.00019584,0.00151330,0.00008944 ,-0.00345325,0.00151324,-0.00008953,-0.00345324,0.17136175,-0.00000227 ,-0.31142536,0.01052669,-0.00000059,-0.03706735,-0.20729704,0.00000268 ,0.34190373,-0.00974606,-0.01939791,-0.01978741,-0.00129367,-0.0007403 9,-0.00002179,-0.00024932,-0.00015583,0.00067346,0.00011560,-0.0001403 6,0.00001428,0.00019580,0.00025064,0.00057363,-0.00118828,-0.00021037, -0.00015167,-0.03616065,-0.00392951,-0.00745416,-0.00073007,0.00102816 ,-0.00081727,-0.00002827,-0.00009226,-0.00005000,-0.00004183,-0.000022 36,-0.00010334,-0.00003148,0.00004391,-0.00005908,-0.00040855,0.000031 84,-0.00044081,0.00458700,0.00059639,0.00357917,0.00007147,-0.00001934 ,0.00001126,0.00198992,0.01705502,0.01333288,-0.00035111,-0.00224643,- 0.00101780,-0.00167684,-0.00023967,-0.00075118,0.04484936,-0.01529817, -0.01134153,-0.01334827,-0.00030755,-0.00043993,-0.00014291,-0.0000947 3,-0.00006489,0.00022324,0.00023177,0.00005913,0.00003189,-0.00004743, -0.00016864,0.00031376,0.00031332,-0.00030627,-0.00025989,-0.00542437, -0.09603027,-0.08580273,-0.00030018,0.00022802,0.00106871,0.00000146,- 0.00005181,-0.00003819,-0.00011685,-0.00007040,-0.00005805,-0.00006472 ,0.00007716,-0.00001202,0.00027016,0.00049445,-0.00002528,-0.00008700, 0.00642733,0.00432388,0.00003532,-0.00008260,-0.00009820,0.01504516,-0 .02221701,-0.01762388,-0.00206109,0.00088682,-0.00041928,-0.00025892,- 0.00061187,0.00174590,0.00817626,0.12341854,-0.01092025,-0.01038844,-0 .00387993,0.00023451,0.00016968,0.00002499,-0.00004694,0.00013276,-0.0 0002770,0.00005848,0.00002677,-0.00002291,0.00012885,-0.00012159,0.000 01341,0.00004777,0.00022675,-0.00012520,-0.00853106,-0.08665644,-0.147 88588,0.00032273,0.00157711,-0.00093802,0.00001567,-0.00004617,0.00004 408,-0.00004911,-0.00002462,0.00001385,-0.00003173,0.00006645,0.000039 53,-0.00021304,0.00010443,0.00017981,0.00104551,-0.00428616,-0.0243302 4,0.00000155,-0.00010253,-0.00000864,0.00726719,-0.01150204,0.00697243 ,-0.00034106,-0.00058188,-0.00374788,-0.00145945,0.00118416,0.00038859 ,0.01245028,0.11017168,0.17304485,-0.00129368,0.00074039,-0.00002181,- 0.00974640,0.01939745,-0.01978802,-0.00118828,0.00021035,-0.00015168,0 .00019581,-0.00025062,0.00057364,0.00011560,0.00014036,0.00001428,-0.0 0024932,0.00015585,0.00067346,-0.00073006,-0.00102819,-0.00081723,-0.0 3616075,0.00392992,-0.00745509,-0.00040855,-0.00003186,-0.00044081,-0. 00003148,-0.00004391,-0.00005908,-0.00004183,0.00002236,-0.00010334,-0 .00002827,0.00009226,-0.00005000,0.00007147,0.00001934,0.00001126,0.00 458700,-0.00059632,0.00357922,0.00199023,-0.01705446,0.01333313,-0.000 35115,0.00224639,-0.00101786,-0.00167684,0.00023964,-0.00075117,0.0000 9744,-0.00001248,0.00001985,0.04484952,0.00030755,-0.00043992,0.000142 93,0.01529792,-0.01134061,0.01334826,-0.00031332,-0.00030627,0.0002599 0,0.00004744,-0.00016865,-0.00031375,-0.00023177,0.00005912,-0.0000318 9,0.00009473,-0.00006490,-0.00022323,0.00030018,0.00022795,-0.00106874 ,0.00542475,-0.09602596,0.08580139,-0.00027018,0.00049444,0.00002526,0 .00006472,0.00007716,0.00001202,0.00011685,-0.00007039,0.00005805,-0.0 0000146,-0.00005181,0.00003819,-0.00003532,-0.00008259,0.00009821,0.00 008701,0.00642732,-0.00432460,-0.01504475,-0.02221660,0.01762472,0.002 06106,0.00088689,0.00041916,0.00025887,-0.00061194,-0.00174588,0.00001 249,-0.00020589,0.00004995,-0.00817672,0.12341299,0.00023450,-0.000169 66,0.00002499,-0.01092073,0.01038852,-0.00388051,0.00004778,-0.0002267 5,-0.00012520,0.00012885,0.00012159,0.00001341,0.00005849,-0.00002677, -0.00002291,-0.00004694,-0.00013276,-0.00002769,0.00032273,-0.00157713 ,-0.00093795,-0.00853204,0.08665508,-0.14789010,-0.00021303,-0.0001044 4,0.00017981,-0.00003173,-0.00006645,0.00003953,-0.00004912,0.00002463 ,0.00001385,0.00001567,0.00004617,0.00004408,0.00000155,0.00010253,-0. 00000865,0.00104546,0.00428542,-0.02433023,0.00726745,0.01150282,0.006 97172,-0.00034112,0.00058176,-0.00374790,-0.00145945,-0.00118415,0.000 38866,0.00001985,-0.00004994,0.00024481,0.01245156,-0.11017034,0.17305 024||-0.00000127,-0.00000014,0.00000191,-0.00000125,0.00000015,0.00000 192,0.00000467,0.00000011,-0.00000017,-0.00000351,0.00000451,0.0000050 2,-0.00000353,-0.00000452,0.00000503,0.00000472,-0.00000009,-0.0000001 6,-0.00000056,0.00000152,0.00001011,-0.00000057,-0.00000151,0.00001011 ,-0.00000035,-0.00000037,0.00000082,-0.00000028,-0.00000052,-0.0000033 7,-0.00000027,0.00000051,-0.00000337,-0.00000035,0.00000035,0.00000081 ,0.00000892,0.00000557,-0.00000705,0.00000892,-0.00000557,-0.00000706, -0.00000732,0.,0.00014675,-0.00003157,0.,-0.00007069,0.00003986,0.,-0. 00007116,-0.00000813,-0.00000621,-0.00000973,-0.00000813,0.00000621,-0 .00000972|||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:50:06 2018.