Entering Link 1 = C:\G09W\l1.exe PID= 10184. 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 17-Dec-2017 ****************************************** %chk=H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.4601 -1.98073 0.5935 C 0.67737 -1.24088 -0.7098 C 1.4351 0.05206 -0.41874 C 0.80193 0.84508 0.66448 C -0.41965 0.16612 1.23575 C -0.1192 -1.25811 1.56557 H 2.96201 -0.20404 -1.88273 H 0.75017 -3.01828 0.66161 H 1.1147 -1.8536 -1.52336 C 2.53507 0.39445 -1.09018 C 1.22501 2.039 1.08776 H -0.87928 0.73128 2.06592 H -0.37353 -1.62795 2.55133 H 2.08156 2.54918 0.6706 O -0.62967 -0.89647 -1.21883 O -1.71424 1.43576 -0.75258 S -1.60178 0.08381 -0.22342 H 0.73804 2.60319 1.86938 H 3.08621 1.30699 -0.90467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,15) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8797 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.081 estimate D2E/DX2 ! ! R16 R(10,19) 1.0821 estimate D2E/DX2 ! ! R17 R(11,14) 1.0807 estimate D2E/DX2 ! ! R18 R(11,18) 1.08 estimate D2E/DX2 ! ! R19 R(15,17) 1.702 estimate D2E/DX2 ! ! R20 R(16,17) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9649 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0346 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.9837 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7179 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7235 estimate D2E/DX2 ! ! A6 A(1,2,15) 106.8565 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3486 estimate D2E/DX2 ! ! A8 A(3,2,15) 108.3247 estimate D2E/DX2 ! ! A9 A(9,2,15) 103.3083 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3279 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0672 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6044 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3955 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.015 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5754 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4795 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0157 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.5798 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9523 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8544 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.1313 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1329 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2013 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6652 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5608 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.3935 estimate D2E/DX2 ! ! A27 A(7,10,19) 113.0422 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4191 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.6109 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.9617 estimate D2E/DX2 ! ! A31 A(2,15,17) 116.6213 estimate D2E/DX2 ! ! A32 A(5,17,15) 96.8936 estimate D2E/DX2 ! ! A33 A(5,17,16) 106.8581 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.4888 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1317 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -177.4296 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -63.5817 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -128.2687 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.17 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 115.0179 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9097 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.3742 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 179.6035 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -51.0985 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 129.1579 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.2555 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -0.4881 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 64.6706 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -115.073 estimate D2E/DX2 ! ! D17 D(1,2,15,17) 59.531 estimate D2E/DX2 ! ! D18 D(3,2,15,17) -57.4426 estimate D2E/DX2 ! ! D19 D(9,2,15,17) -179.0866 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 1.262 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -177.3945 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -179.0052 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 2.3383 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.4523 estimate D2E/DX2 ! ! D25 D(2,3,10,19) 179.7303 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.256 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 0.022 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 49.0436 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 178.0567 estimate D2E/DX2 ! ! D30 D(3,4,5,17) -62.7797 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -132.2621 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -3.249 estimate D2E/DX2 ! ! D33 D(11,4,5,17) 115.9146 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 0.22 estimate D2E/DX2 ! ! D35 D(3,4,11,18) 179.0983 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -178.3059 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 0.5723 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.4881 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 129.2476 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -178.9944 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 0.7413 estimate D2E/DX2 ! ! D42 D(17,5,6,1) 60.5116 estimate D2E/DX2 ! ! D43 D(17,5,6,13) -119.7528 estimate D2E/DX2 ! ! D44 D(4,5,17,15) 62.0318 estimate D2E/DX2 ! ! D45 D(4,5,17,16) -52.9412 estimate D2E/DX2 ! ! D46 D(6,5,17,15) -53.8455 estimate D2E/DX2 ! ! D47 D(6,5,17,16) -168.8185 estimate D2E/DX2 ! ! D48 D(12,5,17,15) -176.8405 estimate D2E/DX2 ! ! D49 D(12,5,17,16) 68.1865 estimate D2E/DX2 ! ! D50 D(2,15,17,5) -3.3285 estimate D2E/DX2 ! ! D51 D(2,15,17,16) 107.8659 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 0.460098 -1.980731 0.593498 2 6 0 0.677373 -1.240878 -0.709804 3 6 0 1.435096 0.052059 -0.418742 4 6 0 0.801930 0.845084 0.664477 5 6 0 -0.419650 0.166118 1.235745 6 6 0 -0.119201 -1.258113 1.565570 7 1 0 2.962012 -0.204035 -1.882732 8 1 0 0.750172 -3.018275 0.661610 9 1 0 1.114700 -1.853599 -1.523363 10 6 0 2.535066 0.394447 -1.090176 11 6 0 1.225014 2.039002 1.087758 12 1 0 -0.879275 0.731283 2.065917 13 1 0 -0.373530 -1.627950 2.551332 14 1 0 2.081560 2.549180 0.670601 15 8 0 -0.629673 -0.896469 -1.218826 16 8 0 -1.714237 1.435762 -0.752575 17 16 0 -1.601778 0.083811 -0.223416 18 1 0 0.738044 2.603191 1.869381 19 1 0 3.086212 1.306986 -0.904669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514327 0.000000 3 C 2.471333 1.526613 0.000000 4 C 2.847300 2.501080 1.484302 0.000000 5 C 2.407363 2.639746 2.488055 1.509834 0.000000 6 C 1.342642 2.410841 2.840754 2.466554 1.492477 7 H 3.943087 2.769545 2.130803 3.500697 4.614927 8 H 1.079481 2.246156 3.326144 3.863707 3.440708 9 H 2.219407 1.108404 2.225842 3.488174 3.747821 10 C 3.575153 2.503996 1.333412 2.507118 3.767279 11 C 4.121607 3.780047 2.502323 1.335518 2.496901 12 H 3.364069 3.743955 3.462830 2.191674 1.104469 13 H 2.156966 3.448076 3.861981 3.325331 2.225214 14 H 4.811983 4.271042 2.800035 2.131064 3.500632 15 O 2.376498 1.444330 2.408965 2.937571 2.682931 16 O 4.267560 3.589712 3.456064 2.947547 2.690979 17 S 3.030019 2.680654 3.043315 2.673145 1.879721 18 H 4.766285 4.629551 3.497093 2.132326 2.771475 19 H 4.466549 3.511707 2.130059 2.809540 4.263100 6 7 8 9 10 6 C 0.000000 7 H 4.742967 0.000000 8 H 2.161278 4.391567 0.000000 9 H 3.379145 2.502553 2.502690 0.000000 10 C 4.102326 1.081022 4.230990 2.694216 0.000000 11 C 3.592518 4.107577 5.097365 4.688546 3.027242 12 H 2.187637 5.587677 4.322772 4.851853 4.661771 13 H 1.083139 5.728377 2.601299 4.343833 5.080413 14 H 4.487739 3.856799 5.724441 5.013258 2.819375 15 O 2.853810 3.717585 3.153105 2.012878 3.420320 16 O 3.895497 5.082666 5.283150 4.406461 4.388039 17 S 2.683145 4.864603 3.992227 3.580876 4.238071 18 H 3.966968 5.186994 5.749760 5.613872 4.106923 19 H 4.791293 1.804222 5.159282 3.776101 1.082082 11 12 13 14 15 11 C 0.000000 12 H 2.663636 0.000000 13 H 4.259569 2.461176 0.000000 14 H 1.080728 3.744089 5.197406 0.000000 15 O 4.168595 3.674427 3.848995 4.774224 0.000000 16 O 3.519932 3.022805 4.701024 4.203951 2.613995 17 S 3.678682 2.486418 3.483955 4.521536 1.701992 18 H 1.079992 2.481610 4.427551 1.801396 4.863671 19 H 2.823061 4.988076 5.703298 2.243624 4.331479 16 17 18 19 16 O 0.000000 17 S 1.456169 0.000000 18 H 3.775080 4.025151 0.000000 19 H 4.804584 4.892598 3.858678 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 0.160235 -1.921094 0.844336 2 6 0 0.485261 -1.394249 -0.537684 3 6 0 1.385318 -0.169368 -0.395870 4 6 0 0.832048 0.830287 0.551618 5 6 0 -0.470596 0.379535 1.167686 6 6 0 -0.345993 -1.011949 1.692791 7 1 0 2.895764 -0.794667 -1.762573 8 1 0 0.324598 -2.966245 1.058634 9 1 0 0.860834 -2.157505 -1.248279 10 6 0 2.529171 -0.049457 -1.070561 11 6 0 1.385937 2.014002 0.826633 12 1 0 -0.874202 1.100795 1.900310 13 1 0 -0.658775 -1.213361 2.710037 14 1 0 2.303629 2.361375 0.373703 15 8 0 -0.763221 -0.974223 -1.130102 16 8 0 -1.572556 1.508533 -1.012318 17 16 0 -1.629425 0.236721 -0.305431 18 1 0 0.955884 2.730870 1.510401 19 1 0 3.180994 0.810477 -0.989674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576002 1.1251784 0.9672531 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.302799783976 -3.630342343042 1.595564175419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.917010610109 -2.634748982043 -1.016074848908 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 2.617871935380 -0.320059295073 -0.748085982012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.572343345975 1.569015155765 1.042406587829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.889297869304 0.717217222383 2.206606321058 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 -0.653831132347 -1.912305556705 3.198911591479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.472201548064 -1.501702633622 -3.330780420005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.613402220217 -5.605391459082 2.000529087288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.626740188377 -4.077093868537 -2.358905151316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.779441066699 -0.093459722068 -2.023067937631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 2.619041278392 3.805912122732 1.562110265648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.652002520105 2.080201776639 3.591065033604 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 -1.244904646271 -2.292919671968 5.121227985178 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 4.353228306182 4.462351559056 0.706196402498 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 O15 Shell 15 SP 6 bf 39 - 42 -1.442279549107 -1.841014842644 -2.135583432928 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 O16 Shell 16 SP 6 bf 43 - 46 -2.971699650479 2.850713355871 -1.913004239936 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.079166951238 0.447338611164 -0.577180245282 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 H18 Shell 18 S 6 bf 56 - 56 1.806358563628 5.160596411017 2.854243576277 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 6.011207043121 1.531580390361 -1.870212243391 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8830275727 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) = -0.323430737670E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.17454 -0.27817 0.00421 0.27863 -0.29860 2 1PX -0.01866 0.01299 -0.01448 -0.06889 -0.02396 3 1PY 0.08758 -0.09818 -0.02307 0.08295 -0.02204 4 1PZ -0.02533 0.03635 -0.06041 0.12470 0.02449 5 2 C 1S 0.22306 -0.33491 0.13694 -0.14068 -0.26819 6 1PX -0.06501 0.04775 -0.18590 -0.03216 -0.13069 7 1PY 0.07523 -0.04845 -0.00547 -0.08749 0.04245 8 1PZ 0.03673 -0.04554 -0.08282 0.13451 -0.07833 9 3 C 1S 0.17640 -0.24558 -0.24823 -0.37129 -0.21098 10 1PX -0.07472 0.05245 -0.06457 -0.10888 -0.06971 11 1PY -0.00851 0.04023 -0.10361 -0.02312 0.14204 12 1PZ 0.03082 -0.02061 -0.04947 0.08991 0.09332 13 4 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 14 1PX -0.06337 -0.00246 -0.04078 -0.13431 -0.02378 15 1PY -0.05462 0.06601 -0.04555 -0.02916 0.15514 16 1PZ -0.01285 0.01275 -0.00992 0.10040 0.08411 17 5 C 1S 0.28140 -0.14103 -0.20695 0.26595 0.20108 18 1PX 0.00537 -0.07575 -0.08985 -0.02283 0.04683 19 1PY -0.03854 0.08294 -0.03857 -0.11250 0.09379 20 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 21 6 C 1S 0.19181 -0.24153 -0.09591 0.42687 -0.11565 22 1PX 0.01442 -0.03928 -0.01806 0.01374 -0.04573 23 1PY 0.03433 0.00993 -0.05221 -0.00737 0.12680 24 1PZ -0.08673 0.08978 0.00013 -0.06102 0.04478 25 7 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 26 8 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 27 9 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 28 10 C 1S 0.04764 -0.10522 -0.19956 -0.38181 -0.23703 29 1PX -0.03673 0.05674 0.05801 0.10692 0.06234 30 1PY -0.00377 0.01349 -0.02029 0.00673 0.05326 31 1PZ 0.01884 -0.03121 -0.05767 -0.05817 -0.01887 32 11 C 1S 0.06570 -0.06144 -0.30825 -0.13084 0.34951 33 1PX -0.02852 0.01124 0.04579 -0.01718 -0.06690 34 1PY -0.04290 0.04159 0.11322 0.04130 -0.08183 35 1PZ -0.00970 0.00933 0.02803 0.04017 -0.00300 36 12 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 37 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 38 14 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 39 15 O 1S 0.30020 -0.21735 0.60764 -0.26347 0.34156 40 1PX 0.03634 -0.12765 0.06661 -0.07583 -0.07677 41 1PY 0.08894 0.06051 0.01317 -0.00490 0.07213 42 1PZ 0.11962 -0.08272 0.10007 -0.00299 0.02996 43 16 O 1S 0.39600 0.50358 -0.05789 -0.05224 -0.24435 44 1PX 0.01974 -0.01369 0.00398 -0.00035 0.02215 45 1PY -0.20441 -0.19320 -0.00618 0.01433 0.03717 46 1PZ 0.11579 0.10841 -0.02556 0.01057 -0.02385 47 17 S 1S 0.52364 0.27504 0.07017 0.03552 0.07389 48 1PX 0.16322 -0.03961 0.04702 0.00409 0.08662 49 1PY 0.12013 0.25518 -0.13299 0.00399 -0.14195 50 1PZ -0.07162 -0.13717 -0.08713 0.10376 0.03376 51 1D 0 -0.00829 -0.00735 -0.00668 0.00903 0.00450 52 1D+1 0.00550 -0.00404 -0.01464 0.01370 -0.00130 53 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03556 54 1D+2 -0.03528 -0.04711 -0.00391 0.00564 0.01545 55 1D-2 -0.01249 0.00647 -0.01876 0.00324 -0.00993 56 18 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 57 19 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24430 0.25829 0.20502 0.09709 0.25348 2 1PX 0.04700 -0.09449 0.03853 0.04093 0.04552 3 1PY -0.05024 -0.01291 -0.04208 -0.09847 -0.17996 4 1PZ -0.11033 0.22343 -0.01760 -0.16540 -0.06190 5 2 C 1S 0.29188 -0.27859 -0.07673 0.18796 -0.12187 6 1PX -0.05388 -0.08597 0.09178 0.02583 -0.15024 7 1PY -0.10963 -0.05325 0.03734 -0.19392 -0.17941 8 1PZ 0.03071 0.04269 0.22875 0.00990 0.10690 9 3 C 1S -0.13216 -0.09613 0.13744 -0.23197 -0.18931 10 1PX -0.15862 0.21549 -0.08372 0.11201 0.07974 11 1PY -0.04396 0.11019 0.06659 -0.15643 0.15076 12 1PZ 0.09120 -0.06167 0.12445 -0.15735 0.06717 13 4 C 1S 0.13953 -0.08591 0.09969 -0.23476 0.21488 14 1PX 0.09625 0.17240 0.08278 -0.06610 -0.15745 15 1PY 0.17010 0.16602 -0.07850 0.21314 -0.01745 16 1PZ 0.03817 0.00584 -0.14137 0.11825 0.08788 17 5 C 1S -0.25260 -0.25437 -0.25931 0.11552 0.14289 18 1PX 0.09556 -0.02432 0.01091 -0.20798 0.15185 19 1PY 0.07596 -0.09353 -0.00389 0.09290 0.20950 20 1PZ -0.00895 0.07452 -0.23600 -0.02851 -0.07939 21 6 C 1S -0.12275 0.29727 -0.19204 -0.15758 -0.23565 22 1PX 0.06970 0.02617 0.07715 -0.05053 0.09911 23 1PY -0.14565 -0.21974 -0.17953 0.02751 -0.05266 24 1PZ -0.03852 0.02911 -0.13143 -0.05501 -0.14961 25 7 H 1S -0.15035 0.11527 -0.12063 0.16474 0.13536 26 8 H 1S 0.13020 0.14227 0.11794 0.08612 0.22393 27 9 H 1S 0.14462 -0.12889 -0.11378 0.16719 -0.05045 28 10 C 1S -0.34431 0.26684 -0.15440 0.18246 0.19668 29 1PX 0.02561 0.05471 -0.06222 0.11299 0.19230 30 1PY 0.00381 0.04889 0.02781 -0.04975 0.06931 31 1PZ -0.01144 -0.00269 0.06755 -0.10020 -0.07217 32 11 C 1S 0.35692 0.25822 -0.04413 0.22980 -0.22849 33 1PX -0.01830 0.05800 0.02383 0.01106 -0.14633 34 1PY -0.02967 0.02770 -0.04963 0.15084 -0.19087 35 1PZ -0.00110 -0.01478 -0.05576 0.06189 -0.00923 36 12 H 1S -0.10406 -0.11229 -0.21293 0.12255 0.08040 37 13 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21028 38 14 H 1S 0.14636 0.15921 -0.00999 0.13138 -0.21013 39 15 O 1S -0.03295 0.24655 -0.16073 -0.17594 0.11018 40 1PX 0.16622 -0.16555 -0.25344 -0.01012 -0.05151 41 1PY -0.14515 0.05293 0.23308 -0.01075 -0.10414 42 1PZ -0.00936 -0.02286 0.10506 0.08415 -0.02104 43 16 O 1S 0.26462 0.07050 -0.32553 -0.28460 0.10181 44 1PX -0.01747 -0.01590 0.02104 0.00548 0.01505 45 1PY 0.00724 -0.02032 -0.10764 -0.07508 0.07273 46 1PZ -0.00593 -0.03420 0.01740 0.08614 -0.01554 47 17 S 1S -0.21734 -0.00731 0.33794 0.32135 -0.14076 48 1PX -0.08163 -0.04180 0.06315 0.02664 0.02121 49 1PY 0.12362 -0.07123 -0.15107 -0.02292 0.03157 50 1PZ -0.08430 -0.14071 -0.05564 0.14784 0.01517 51 1D 0 -0.01349 -0.00604 -0.00528 0.01009 -0.00384 52 1D+1 -0.00537 -0.02055 -0.01413 0.01429 0.00828 53 1D-1 -0.03019 0.00417 0.03047 0.01157 0.00746 54 1D+2 -0.01430 -0.01938 0.00573 0.00795 -0.00060 55 1D-2 0.01013 -0.01324 -0.01610 0.00288 0.00888 56 18 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15602 57 19 H 1S -0.14334 0.16642 -0.07917 0.10403 0.18410 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 -0.04209 -0.12472 0.08088 -0.01295 2 1PX -0.09436 -0.13067 -0.02526 -0.11195 0.12361 3 1PY 0.35236 -0.07606 0.15402 -0.03453 -0.30895 4 1PZ -0.13270 0.06236 0.12438 0.30440 -0.00201 5 2 C 1S -0.00311 0.00700 0.10557 -0.15525 0.04805 6 1PX -0.22749 -0.25631 0.09910 -0.08457 0.06338 7 1PY 0.10791 -0.07934 0.05446 0.33906 0.12041 8 1PZ 0.16838 -0.21651 -0.14351 -0.10928 -0.00445 9 3 C 1S -0.13295 -0.04533 -0.16886 0.09427 -0.01327 10 1PX -0.08602 0.00466 -0.16853 -0.05692 -0.31450 11 1PY 0.06036 0.27539 -0.15174 -0.07026 0.02943 12 1PZ 0.08820 0.03587 -0.02135 -0.17569 0.13293 13 4 C 1S -0.06084 0.09493 0.17939 -0.07954 -0.00305 14 1PX 0.00926 0.14688 -0.11177 -0.22347 -0.07300 15 1PY -0.08488 0.04461 0.11454 -0.00190 -0.20179 16 1PZ -0.04610 -0.18053 0.13669 -0.02722 -0.15698 17 5 C 1S -0.03929 -0.09299 -0.18188 0.02272 0.02711 18 1PX 0.03838 -0.17844 0.27260 -0.02748 -0.00056 19 1PY -0.25282 -0.00775 -0.00519 0.21214 0.06932 20 1PZ -0.14369 -0.11609 -0.12942 -0.21901 -0.02191 21 6 C 1S -0.00905 0.06905 0.12735 -0.07230 -0.03175 22 1PX 0.04090 -0.12187 0.06595 0.08610 -0.08246 23 1PY 0.10142 -0.12341 -0.12974 -0.28638 0.02052 24 1PZ -0.31060 0.11048 0.12417 -0.12273 0.32018 25 7 H 1S 0.08719 -0.09504 0.26886 0.03719 0.07061 26 8 H 1S -0.28087 0.02015 -0.15038 0.08983 0.21573 27 9 H 1S -0.17244 0.06864 0.11851 -0.20887 -0.01398 28 10 C 1S 0.10177 -0.00689 0.07303 0.00691 0.00781 29 1PX 0.23660 0.03127 0.22969 -0.14668 0.29838 30 1PY 0.11339 0.19701 -0.15282 -0.11138 0.15651 31 1PZ -0.08993 0.04066 -0.26043 -0.05408 -0.14928 32 11 C 1S 0.06502 -0.07400 -0.03144 0.03945 0.00610 33 1PX 0.13010 0.04964 -0.21850 -0.09892 0.20033 34 1PY 0.11636 -0.17537 -0.18246 0.22721 0.19783 35 1PZ -0.02270 -0.17639 0.04945 0.10611 -0.07999 36 12 H 1S -0.19357 -0.05855 -0.21349 0.02080 0.03603 37 13 H 1S -0.21426 0.13996 0.14544 -0.10113 0.21357 38 14 H 1S 0.13847 0.00258 -0.18868 -0.01809 0.19626 39 15 O 1S -0.12989 -0.08880 -0.09063 -0.00583 -0.06458 40 1PX 0.13097 0.34390 0.07761 0.30161 0.07706 41 1PY -0.04530 -0.25985 0.11972 0.03298 0.24049 42 1PZ 0.21838 0.04081 -0.02525 -0.02793 0.04309 43 16 O 1S 0.12266 -0.19858 -0.15863 -0.01197 0.06450 44 1PX 0.02264 -0.02400 0.00922 0.09408 0.15487 45 1PY 0.09298 -0.09945 -0.17957 0.08110 0.07726 46 1PZ -0.02958 0.21399 0.00989 0.11663 -0.09834 47 17 S 1S -0.06509 0.17147 0.07354 -0.07256 -0.07172 48 1PX 0.06027 -0.04583 0.00042 0.12763 0.17951 49 1PY -0.02616 0.18226 0.01507 0.14671 -0.04726 50 1PZ 0.07942 0.22558 -0.16216 0.16930 -0.04238 51 1D 0 -0.00980 -0.00570 -0.01196 -0.00492 0.00676 52 1D+1 0.01176 0.02849 -0.01782 0.01209 -0.02071 53 1D-1 -0.01427 -0.03641 -0.01625 0.00505 0.02463 54 1D+2 0.00792 0.00189 0.00197 0.02110 0.02562 55 1D-2 -0.01021 0.02312 0.00163 0.02139 0.00468 56 18 H 1S 0.03661 -0.19338 -0.02679 0.18969 0.00922 57 19 H 1S 0.19882 0.10908 0.03201 -0.11817 0.21822 16 17 18 19 20 O O O O O Eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 1 1 C 1S -0.02024 0.03815 -0.06615 0.02135 -0.03847 2 1PX -0.09270 0.05620 -0.03461 -0.04587 -0.00284 3 1PY -0.02278 0.07866 -0.06863 0.23866 0.26416 4 1PZ -0.10836 -0.16070 -0.07025 0.14568 0.00616 5 2 C 1S 0.04641 0.04778 0.02681 0.09532 0.06761 6 1PX -0.08159 -0.21259 -0.06499 0.14182 0.18647 7 1PY 0.06320 0.23088 -0.21144 -0.00847 -0.06523 8 1PZ 0.09558 0.28588 -0.08486 -0.12618 0.10811 9 3 C 1S -0.01989 0.06240 0.00190 -0.06018 0.05144 10 1PX 0.03263 -0.01950 0.16891 0.01761 -0.10451 11 1PY -0.03876 -0.03660 0.14443 -0.02735 -0.06172 12 1PZ -0.13213 0.05176 -0.05607 -0.11427 0.17220 13 4 C 1S 0.01940 -0.04845 0.00490 -0.07669 0.01602 14 1PX 0.09738 0.05218 -0.20497 -0.00897 -0.03264 15 1PY 0.30108 0.00626 -0.08602 0.16998 -0.05650 16 1PZ -0.03016 0.08244 0.04234 0.02023 -0.09564 17 5 C 1S -0.05957 -0.07827 -0.04057 0.03646 -0.06801 18 1PX -0.22822 0.00870 0.19697 -0.08138 -0.14971 19 1PY 0.05669 0.24105 -0.10108 0.20088 0.28805 20 1PZ -0.02284 0.30598 -0.21362 0.10805 -0.13236 21 6 C 1S 0.00306 -0.03633 0.04637 0.00667 0.00168 22 1PX -0.18806 0.01607 -0.07226 0.13657 0.01908 23 1PY -0.08045 -0.04482 0.01706 -0.16187 -0.30368 24 1PZ 0.11015 0.19081 0.12441 -0.17057 0.11856 25 7 H 1S 0.05337 -0.09008 -0.24577 -0.26635 -0.01130 26 8 H 1S -0.02165 -0.05348 -0.00182 -0.14633 -0.22113 27 9 H 1S -0.07080 -0.29051 0.14122 0.14475 0.06669 28 10 C 1S 0.00248 0.03480 0.03016 -0.01469 -0.01290 29 1PX -0.10001 0.04948 -0.11424 0.02559 0.17750 30 1PY -0.11768 0.14539 0.27024 0.37969 0.07970 31 1PZ -0.05206 0.08982 0.21910 0.15486 0.02444 32 11 C 1S -0.00493 -0.02723 -0.01554 -0.02688 -0.01810 33 1PX -0.17311 -0.15235 -0.26466 0.02268 -0.06648 34 1PY -0.26221 0.01177 0.22871 -0.10198 0.09602 35 1PZ -0.09632 0.17962 0.27949 -0.12356 0.04137 36 12 H 1S 0.04091 0.22088 -0.21409 0.18338 0.08719 37 13 H 1S 0.12855 0.11955 0.12802 -0.12822 0.13000 38 14 H 1S -0.14410 -0.14991 -0.18648 0.02799 -0.03578 39 15 O 1S -0.14413 -0.05898 -0.08587 -0.04456 0.14253 40 1PX -0.01346 0.14590 -0.03877 0.07411 -0.32532 41 1PY 0.14427 0.01488 -0.04104 0.28671 -0.18575 42 1PZ 0.38579 0.24902 0.14972 -0.13766 -0.10929 43 16 O 1S 0.24890 -0.13516 0.05071 -0.01627 0.08747 44 1PX 0.16301 -0.18212 0.14003 0.23011 -0.11089 45 1PY 0.33105 -0.24195 0.03853 -0.08441 0.32761 46 1PZ -0.16044 0.04713 -0.09490 -0.15498 0.20655 47 17 S 1S -0.01195 -0.00813 0.01775 -0.06928 0.06560 48 1PX 0.18683 -0.16631 0.12215 0.17390 -0.11096 49 1PY -0.21260 0.06712 -0.09206 -0.01521 -0.00876 50 1PZ 0.11746 -0.16820 -0.02171 -0.15213 0.24046 51 1D 0 -0.00286 -0.02557 -0.00603 0.03286 -0.02514 52 1D+1 -0.01555 -0.01908 -0.00217 -0.03352 0.01956 53 1D-1 0.05631 -0.03177 0.00124 0.00712 0.07546 54 1D+2 0.02311 -0.03539 0.01340 0.02470 -0.01764 55 1D-2 -0.01598 -0.03476 0.01237 0.02786 -0.00151 56 18 H 1S -0.11964 0.11966 0.29684 -0.12505 0.08094 57 19 H 1S -0.11266 0.11864 0.11557 0.23735 0.11986 21 22 23 24 25 O O O O O Eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 1 1 C 1S 0.00817 0.03455 -0.02891 -0.04606 -0.00067 2 1PX 0.07675 0.16761 0.18402 -0.04691 0.12729 3 1PY 0.16321 -0.07366 -0.05078 -0.02075 0.05089 4 1PZ -0.19093 -0.08823 0.07571 0.20966 0.12667 5 2 C 1S -0.01608 -0.00690 0.02121 -0.02361 0.00031 6 1PX -0.09715 0.12318 0.02493 -0.02862 -0.01939 7 1PY -0.15195 0.12274 0.11990 -0.04285 -0.13784 8 1PZ 0.22297 0.13821 0.00686 -0.19734 -0.13669 9 3 C 1S -0.03436 0.01430 -0.07775 0.01855 -0.01229 10 1PX 0.17921 -0.03314 0.19154 0.16796 -0.11262 11 1PY 0.01414 -0.12573 -0.27175 -0.06226 0.28652 12 1PZ 0.01787 0.07468 -0.08196 0.40046 -0.13895 13 4 C 1S -0.00658 -0.05051 -0.02881 0.01448 0.00495 14 1PX -0.10067 0.19737 -0.12329 0.32292 0.05381 15 1PY -0.03067 0.14583 0.05275 -0.26648 -0.04396 16 1PZ 0.00497 0.02336 0.34311 0.23679 -0.13866 17 5 C 1S -0.01681 -0.06253 0.02042 -0.03666 -0.06750 18 1PX 0.11286 -0.16890 0.27331 -0.06532 0.10515 19 1PY 0.15307 -0.29179 -0.00333 0.06125 -0.01200 20 1PZ -0.05370 0.02414 -0.13506 0.11235 0.30462 21 6 C 1S 0.01503 0.02122 -0.00832 -0.03376 0.02405 22 1PX 0.04259 -0.03118 0.17088 0.08293 0.26028 23 1PY -0.05889 0.22820 0.04209 -0.09611 0.09831 24 1PZ 0.18109 -0.01923 0.14875 -0.05066 -0.03373 25 7 H 1S 0.05651 -0.05469 -0.17161 0.06938 0.05767 26 8 H 1S -0.14357 0.08599 0.05759 0.01626 -0.00246 27 9 H 1S -0.06702 -0.11539 -0.06241 0.11540 0.16322 28 10 C 1S 0.01710 -0.00175 0.01555 -0.01438 -0.00889 29 1PX -0.10483 0.12634 -0.02617 0.20195 -0.13483 30 1PY -0.18854 0.09303 0.08973 -0.21138 0.06157 31 1PZ 0.04682 0.06636 0.22807 0.19872 -0.23691 32 11 C 1S -0.01125 0.03320 0.00643 -0.01025 -0.01904 33 1PX 0.16510 -0.23604 0.25229 0.15367 -0.05112 34 1PY 0.04843 -0.13729 -0.15086 -0.09806 0.07952 35 1PZ -0.12805 0.13931 -0.08394 0.33895 0.00200 36 12 H 1S 0.00360 -0.11857 -0.14644 0.09458 0.09524 37 13 H 1S 0.14978 -0.02940 0.06454 -0.07232 -0.10010 38 14 H 1S 0.14700 -0.21139 0.17166 -0.04636 -0.03245 39 15 O 1S 0.04272 0.12051 0.00205 -0.06577 -0.04857 40 1PX -0.07815 0.07291 0.07048 0.10287 -0.07953 41 1PY -0.12467 0.13694 0.09337 0.00828 0.17221 42 1PZ 0.00231 -0.31508 0.17354 0.19040 0.31219 43 16 O 1S -0.11069 -0.04440 0.03318 0.02720 -0.01187 44 1PX 0.51203 0.25283 -0.20219 0.23043 0.02726 45 1PY -0.18389 0.09139 0.24493 0.04675 0.19451 46 1PZ 0.20624 0.35817 0.25018 -0.02644 0.48974 47 17 S 1S -0.16155 -0.06897 0.06170 0.07431 -0.03826 48 1PX 0.28577 0.14594 -0.05543 0.08827 0.01126 49 1PY 0.17523 0.18071 -0.00276 -0.06209 -0.01013 50 1PZ -0.06462 0.14600 0.12090 0.03732 -0.06447 51 1D 0 -0.02718 -0.01677 -0.06524 -0.00686 -0.12522 52 1D+1 -0.03607 -0.02348 0.00087 -0.03113 -0.06988 53 1D-1 -0.02207 0.01461 0.05360 0.00918 0.07235 54 1D+2 -0.04560 -0.02109 -0.01481 0.00405 -0.09376 55 1D-2 0.08387 0.03905 -0.05520 0.02514 -0.05038 56 18 H 1S -0.09348 0.08524 -0.20527 0.07106 0.05746 57 19 H 1S -0.14515 0.10937 0.08057 -0.03942 -0.05366 26 27 28 29 30 O O O O V Eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 -0.00907 1 1 C 1S 0.05623 0.02026 0.04230 -0.02378 0.02124 2 1PX -0.04355 0.56158 -0.01934 0.14605 -0.23373 3 1PY 0.10980 0.15611 0.04250 0.03169 -0.04536 4 1PZ -0.22210 0.12850 -0.12655 0.07674 -0.10718 5 2 C 1S -0.00561 -0.02454 0.01505 -0.01601 0.05553 6 1PX -0.10892 -0.08476 -0.04310 0.10467 -0.20167 7 1PY -0.21879 -0.04285 0.01302 -0.06408 0.07017 8 1PZ 0.07958 0.03712 0.07885 0.01596 -0.08510 9 3 C 1S -0.08066 -0.03803 0.00112 -0.00889 0.03509 10 1PX 0.19502 0.06092 -0.17121 -0.03758 -0.15978 11 1PY 0.19824 0.11448 0.15233 0.04305 0.06346 12 1PZ 0.10862 0.01888 -0.28493 -0.05787 -0.19498 13 4 C 1S 0.03651 -0.03167 0.00711 -0.02982 -0.06158 14 1PX 0.00722 0.04734 0.16009 0.14120 -0.01566 15 1PY -0.09563 0.05785 -0.17004 -0.03298 0.10010 16 1PZ -0.03192 -0.12966 0.31520 0.07266 -0.15197 17 5 C 1S 0.00150 -0.00405 -0.02959 0.10629 -0.00980 18 1PX -0.01430 -0.12809 0.05038 -0.27144 0.02803 19 1PY 0.07516 -0.02057 0.05638 -0.02420 0.01082 20 1PZ -0.07383 -0.06881 -0.01298 -0.28007 0.04157 21 6 C 1S 0.00352 -0.00333 -0.02772 -0.00862 0.00758 22 1PX -0.08709 0.50554 -0.02692 0.04706 0.28902 23 1PY -0.06732 0.10500 -0.06031 -0.04321 0.09596 24 1PZ 0.03871 0.20640 0.05097 0.04021 0.10202 25 7 H 1S 0.06408 0.03559 -0.00027 0.00061 -0.00432 26 8 H 1S -0.10641 -0.02401 -0.03924 -0.01196 0.01230 27 9 H 1S 0.05620 -0.03756 -0.06347 0.06298 -0.05112 28 10 C 1S 0.02189 0.00908 0.00633 -0.00856 0.00225 29 1PX -0.04064 -0.03243 -0.25404 -0.06584 0.17838 30 1PY -0.15087 -0.04773 0.21429 0.07408 -0.16048 31 1PZ 0.06075 -0.01714 -0.36111 -0.12106 0.26521 32 11 C 1S -0.02032 0.00629 -0.00424 0.01660 0.01211 33 1PX 0.03004 -0.09786 0.28291 0.10830 0.11477 34 1PY 0.06202 0.03578 -0.19959 -0.13380 -0.11281 35 1PZ 0.03999 -0.04676 0.37443 0.21182 0.17426 36 12 H 1S 0.00866 -0.01140 -0.00966 -0.02789 0.02890 37 13 H 1S 0.07578 0.02797 0.05016 0.03018 0.00023 38 14 H 1S 0.00504 -0.04730 0.01574 -0.03054 -0.01728 39 15 O 1S -0.00402 -0.00325 -0.00169 0.05061 -0.14406 40 1PX 0.31551 0.16949 0.01030 -0.14567 -0.11265 41 1PY 0.58433 -0.09183 -0.04458 0.01864 -0.20983 42 1PZ -0.28713 -0.07338 -0.23704 0.21510 -0.23661 43 16 O 1S -0.00195 0.03627 0.02110 -0.02084 -0.04712 44 1PX -0.30440 0.03161 0.16985 -0.37988 -0.17844 45 1PY 0.16407 0.03160 0.10801 -0.26661 0.21666 46 1PZ 0.04114 -0.34598 -0.08631 -0.01242 0.04391 47 17 S 1S -0.01283 0.17413 0.16320 -0.35077 0.10792 48 1PX 0.03047 -0.03557 -0.09415 0.40484 0.38196 49 1PY 0.05730 -0.05261 -0.04777 0.17843 -0.04443 50 1PZ -0.01412 0.12621 0.08027 0.02457 -0.29603 51 1D 0 0.01374 0.07386 0.02565 0.03831 0.00435 52 1D+1 -0.00165 0.02514 -0.01790 0.10594 0.08173 53 1D-1 0.05878 -0.01165 0.01924 -0.05710 0.06615 54 1D+2 0.05296 0.09439 0.05388 -0.07897 0.02568 55 1D-2 -0.07316 0.03772 0.06845 -0.13341 0.00306 56 18 H 1S 0.03584 0.03379 -0.01164 0.01270 0.00140 57 19 H 1S -0.11484 -0.05268 -0.00270 0.00242 0.00662 31 32 33 34 35 V V V V V Eigenvalues -- -0.00155 0.01774 0.03463 0.04152 0.06344 1 1 C 1S -0.01858 0.01222 -0.01363 -0.03440 0.02686 2 1PX -0.30930 -0.35668 -0.30588 -0.11798 0.07603 3 1PY -0.07812 -0.07376 -0.07746 -0.03739 0.02603 4 1PZ -0.06916 -0.13911 -0.09678 0.03195 -0.03389 5 2 C 1S -0.01417 -0.04725 0.05287 0.00408 0.03696 6 1PX 0.01844 0.12505 -0.13367 0.00043 -0.09048 7 1PY -0.02719 -0.05421 0.04370 -0.03483 0.06465 8 1PZ 0.02725 0.04872 -0.05093 0.03800 -0.06830 9 3 C 1S 0.03653 0.01932 0.00803 0.01887 -0.01412 10 1PX 0.10329 -0.12692 0.06815 0.09666 -0.20721 11 1PY -0.16731 0.07353 -0.09200 -0.13063 0.20383 12 1PZ 0.19681 -0.17345 0.11581 0.16715 -0.32359 13 4 C 1S -0.03597 -0.00672 -0.01974 -0.02206 0.00532 14 1PX 0.22059 -0.05077 0.06688 -0.04434 0.27878 15 1PY -0.11373 0.06063 -0.04036 0.05912 -0.23521 16 1PZ 0.21970 -0.12403 0.05739 -0.12115 0.42486 17 5 C 1S -0.08127 -0.04772 0.17331 0.08042 0.08418 18 1PX 0.15554 0.08299 -0.25933 -0.13569 -0.11740 19 1PY -0.00476 -0.00051 -0.03005 0.01131 -0.03511 20 1PZ 0.18143 0.07074 -0.31052 -0.17898 -0.13150 21 6 C 1S -0.02783 0.01346 -0.03506 0.06060 -0.02906 22 1PX 0.23211 0.33428 0.40068 0.07621 -0.02852 23 1PY 0.01282 0.08906 0.05524 0.11495 -0.05845 24 1PZ 0.09747 0.10994 0.15554 -0.00012 -0.00486 25 7 H 1S -0.00129 -0.00499 -0.00071 -0.00131 -0.00090 26 8 H 1S -0.00565 -0.01219 0.00926 0.01993 -0.00396 27 9 H 1S -0.01592 0.05493 0.00167 0.01901 0.02117 28 10 C 1S -0.01200 -0.00954 0.00275 -0.00506 0.00784 29 1PX -0.16113 0.12874 -0.07779 -0.09584 0.15397 30 1PY 0.16180 -0.10408 0.06652 0.09137 -0.14697 31 1PZ -0.27474 0.17371 -0.11093 -0.15444 0.24965 32 11 C 1S -0.00252 0.00018 0.02106 0.01347 0.00011 33 1PX -0.22445 0.08556 -0.06154 0.05573 -0.22389 34 1PY 0.17483 -0.06500 0.01220 -0.06578 0.17152 35 1PZ -0.32179 0.12407 -0.07473 0.08857 -0.31991 36 12 H 1S -0.00387 -0.04227 0.01355 -0.01849 -0.01346 37 13 H 1S -0.01468 -0.00977 0.04173 -0.01122 0.03213 38 14 H 1S -0.00682 -0.00602 -0.00887 -0.00937 0.00394 39 15 O 1S -0.00014 0.13072 -0.05974 0.04832 -0.00677 40 1PX -0.00117 -0.07929 -0.02998 -0.03390 -0.14516 41 1PY -0.07830 0.21682 0.10810 0.01132 0.05166 42 1PZ -0.06335 0.15428 -0.08179 0.17708 0.04093 43 16 O 1S -0.03314 0.01321 0.09196 -0.15941 -0.04915 44 1PX -0.14287 0.08518 0.09828 0.11069 0.07302 45 1PY 0.07233 -0.17180 -0.15477 0.28033 0.06259 46 1PZ -0.13171 -0.18189 0.22793 -0.12649 -0.03509 47 17 S 1S 0.12060 -0.05706 -0.16974 0.02864 -0.03864 48 1PX 0.37458 -0.19111 -0.28265 -0.22881 -0.13514 49 1PY 0.14865 0.25758 -0.37407 0.51006 0.20627 50 1PZ 0.15577 0.47686 -0.13200 -0.39508 -0.11306 51 1D 0 0.03428 0.02295 -0.00836 0.02958 0.04160 52 1D+1 -0.00138 -0.11783 0.06458 0.03525 0.02169 53 1D-1 0.02128 0.00108 -0.09668 0.27538 0.12012 54 1D+2 0.02258 -0.00178 -0.09548 0.22616 0.05798 55 1D-2 -0.05043 -0.05424 0.07223 -0.02723 -0.03247 56 18 H 1S 0.00517 0.00220 0.00481 0.00322 0.00403 57 19 H 1S 0.01231 0.00849 0.00317 0.00758 -0.00538 36 37 38 39 40 V V V V V Eigenvalues -- 0.11392 0.11639 0.12711 0.13555 0.13611 1 1 C 1S 0.08416 0.01382 -0.18229 -0.15605 -0.04007 2 1PX 0.01479 -0.08704 -0.15102 0.00494 -0.09998 3 1PY 0.09862 -0.06490 -0.11585 -0.05839 0.03054 4 1PZ -0.20816 -0.09926 0.34130 0.33248 0.15594 5 2 C 1S 0.03872 -0.23234 0.40993 0.07910 -0.09666 6 1PX 0.23080 0.52139 0.16804 -0.32190 0.05986 7 1PY 0.35472 -0.26054 0.18030 -0.29835 -0.17899 8 1PZ -0.19932 0.16186 0.40789 0.23962 0.20833 9 3 C 1S -0.10711 -0.01169 -0.16749 0.08179 0.26004 10 1PX 0.22059 -0.04014 0.14183 -0.11669 -0.25236 11 1PY 0.23076 -0.04754 0.40291 -0.26232 0.20297 12 1PZ 0.04648 -0.22714 0.06465 -0.13489 0.16153 13 4 C 1S -0.15737 0.01642 -0.08505 -0.15942 -0.14961 14 1PX 0.31628 0.17341 0.01928 0.37036 -0.16424 15 1PY 0.12792 -0.09409 0.11927 -0.00022 0.19051 16 1PZ -0.10244 -0.07965 0.03167 -0.20989 0.33992 17 5 C 1S 0.01544 0.09312 0.16654 0.10797 -0.15865 18 1PX 0.26910 0.06118 0.09061 0.32317 -0.15533 19 1PY 0.36098 -0.05703 -0.17856 0.18123 0.33727 20 1PZ -0.24216 -0.07520 0.03517 -0.20414 -0.03613 21 6 C 1S 0.12809 -0.00862 -0.11323 0.05377 0.16393 22 1PX -0.03698 0.07780 0.00164 -0.11414 -0.02987 23 1PY 0.26770 -0.09083 -0.15829 0.11617 0.36588 24 1PZ -0.13880 0.00077 0.13588 -0.02737 -0.02295 25 7 H 1S 0.04484 -0.04534 0.08691 -0.05923 0.10573 26 8 H 1S 0.12590 -0.08425 -0.00611 0.00788 0.06895 27 9 H 1S 0.00855 -0.11833 0.01469 -0.00397 0.08925 28 10 C 1S -0.05270 -0.04225 0.03139 -0.01021 -0.00841 29 1PX 0.07748 0.10112 0.00870 0.01816 -0.01802 30 1PY 0.04998 -0.04966 0.04138 -0.04492 0.00680 31 1PZ -0.04841 0.02256 0.05850 -0.01106 0.07590 32 11 C 1S -0.04394 0.00506 -0.01551 0.02944 -0.00315 33 1PX 0.05113 -0.01075 0.02794 0.02140 -0.05591 34 1PY 0.07748 -0.00279 0.03811 -0.03059 0.06581 35 1PZ -0.01602 -0.04630 0.01238 -0.05566 0.01505 36 12 H 1S 0.01442 0.08926 -0.00406 0.07078 -0.18535 37 13 H 1S 0.10888 0.02300 -0.09844 -0.04368 -0.07345 38 14 H 1S -0.09134 -0.04027 -0.02559 -0.11646 0.07854 39 15 O 1S 0.00118 0.11375 0.02591 -0.01759 0.03232 40 1PX -0.04040 0.42098 -0.00037 -0.04002 0.15390 41 1PY -0.04641 -0.15776 -0.03637 0.09207 -0.03398 42 1PZ 0.02596 0.17505 -0.04278 -0.07343 0.02700 43 16 O 1S 0.00713 -0.00610 -0.00447 0.01731 0.00849 44 1PX -0.00431 -0.00725 0.00318 0.00287 -0.02539 45 1PY -0.01999 0.06892 0.01711 -0.04347 0.00658 46 1PZ -0.01128 0.07046 0.01622 -0.00015 0.02567 47 17 S 1S -0.00353 0.05714 0.00872 -0.02111 0.01511 48 1PX -0.00894 0.01029 -0.00569 -0.03779 0.03389 49 1PY -0.02052 -0.12557 0.00390 -0.02343 -0.08287 50 1PZ 0.02563 -0.19888 -0.02927 0.06832 -0.03963 51 1D 0 -0.04813 -0.04648 0.01936 -0.02912 -0.00115 52 1D+1 0.01578 0.12556 0.04383 -0.03268 0.03023 53 1D-1 0.01166 -0.12223 -0.02701 0.00498 -0.04837 54 1D+2 -0.01874 0.10854 0.03808 -0.00422 0.00812 55 1D-2 0.03026 0.09218 0.02377 0.01346 0.07591 56 18 H 1S 0.03796 0.05056 -0.01195 0.07844 -0.13350 57 19 H 1S -0.08610 0.03128 -0.13563 0.07260 -0.00436 41 42 43 44 45 V V V V V Eigenvalues -- 0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S -0.03745 0.31084 -0.24268 0.09698 0.02859 2 1PX -0.11169 -0.13312 0.01502 -0.10510 -0.06208 3 1PY 0.06240 0.32747 -0.02600 0.15950 0.16064 4 1PZ 0.18071 0.16544 -0.07685 0.18237 0.09102 5 2 C 1S 0.18941 -0.29241 -0.11717 0.14636 0.06795 6 1PX 0.08104 -0.05801 -0.03526 0.11710 0.00942 7 1PY 0.04393 0.21842 0.14243 -0.19284 -0.09290 8 1PZ 0.12065 0.14196 0.20224 -0.12790 -0.03106 9 3 C 1S -0.33799 -0.03049 -0.16501 -0.12762 0.29870 10 1PX 0.17457 0.01046 -0.12926 -0.17607 0.28664 11 1PY -0.12092 -0.06486 0.00431 0.01005 0.08800 12 1PZ -0.23621 -0.04465 0.06728 0.11179 -0.15135 13 4 C 1S 0.41378 -0.02649 -0.04265 0.00287 -0.19246 14 1PX -0.02196 0.02860 -0.08356 0.01315 -0.18525 15 1PY -0.31346 -0.05874 -0.08939 0.05269 -0.20955 16 1PZ -0.08899 -0.06798 0.02687 0.00466 0.02519 17 5 C 1S -0.26876 0.11102 -0.34017 -0.00770 -0.14234 18 1PX -0.26867 0.03155 0.05809 0.01858 0.01761 19 1PY 0.21106 -0.05379 -0.16417 -0.05835 -0.10450 20 1PZ 0.03870 0.07239 -0.21719 -0.00607 -0.12444 21 6 C 1S 0.11859 -0.40213 0.05785 -0.38202 -0.07520 22 1PX -0.03359 -0.13958 0.09540 0.01716 -0.05741 23 1PY 0.32654 0.18009 0.00500 0.17764 0.10447 24 1PZ 0.03330 0.23824 -0.22918 -0.16812 0.10342 25 7 H 1S -0.12444 -0.03242 0.03645 0.07133 -0.01048 26 8 H 1S 0.10923 0.03775 0.18648 0.05063 0.11544 27 9 H 1S -0.08735 0.47674 0.29822 -0.31869 -0.11928 28 10 C 1S 0.06949 -0.00990 0.09769 0.08901 -0.16811 29 1PX -0.01904 -0.00694 -0.18103 -0.19687 0.38138 30 1PY -0.05425 -0.02140 -0.01517 -0.01251 0.11217 31 1PZ 0.00103 -0.00740 0.11522 0.12364 -0.17448 32 11 C 1S -0.08028 0.03323 0.02590 -0.01315 0.12735 33 1PX 0.01971 0.00157 -0.06903 0.00834 -0.19356 34 1PY 0.04140 -0.05831 -0.09948 0.03770 -0.24984 35 1PZ -0.02138 -0.02903 -0.01458 0.02114 -0.01063 36 12 H 1S -0.05965 -0.09796 0.52348 0.03968 0.23332 37 13 H 1S -0.10504 0.10039 0.17544 0.44876 -0.03288 38 14 H 1S 0.03485 -0.03151 0.06889 -0.00252 0.15562 39 15 O 1S 0.00313 0.00698 0.00654 0.00218 -0.00524 40 1PX 0.00356 0.03178 0.01101 0.04053 0.02016 41 1PY -0.02136 -0.02321 -0.02402 -0.01958 -0.01272 42 1PZ -0.02273 0.02161 -0.01691 -0.02975 -0.03689 43 16 O 1S 0.00353 -0.00163 -0.00406 -0.00840 -0.00349 44 1PX -0.02278 -0.00679 -0.01982 0.07696 0.02265 45 1PY -0.00084 0.01629 0.00815 0.00613 -0.01136 46 1PZ -0.00028 0.02497 -0.00593 -0.04612 -0.04758 47 17 S 1S 0.00416 0.00435 0.00028 0.02080 0.00630 48 1PX 0.04105 0.00324 0.02174 -0.02501 -0.00082 49 1PY -0.02646 -0.00280 0.01357 0.00019 0.00014 50 1PZ 0.00382 -0.02130 0.00939 -0.00400 0.00755 51 1D 0 0.02004 0.02810 -0.07679 -0.07745 -0.17907 52 1D+1 -0.02355 0.06090 -0.03989 0.08383 -0.05509 53 1D-1 0.00455 -0.07764 -0.08256 0.07677 0.06724 54 1D+2 -0.03576 0.08897 0.09899 -0.19425 -0.09694 55 1D-2 0.03661 0.06244 0.02754 -0.33423 -0.15858 56 18 H 1S 0.09318 0.04437 0.00411 -0.02572 -0.02846 57 19 H 1S 0.00600 0.03760 0.02853 0.04262 -0.17651 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20976 0.21186 1 1 C 1S 0.12611 -0.16117 -0.17713 -0.12998 -0.27923 2 1PX -0.01326 0.01295 0.04538 -0.04586 -0.03351 3 1PY 0.03181 -0.06528 -0.07290 0.32958 0.29953 4 1PZ 0.00084 0.03424 -0.10226 -0.04990 -0.11632 5 2 C 1S 0.06327 0.06686 -0.06104 0.08714 -0.01839 6 1PX 0.09674 -0.04741 -0.00009 0.02523 0.03533 7 1PY -0.03178 -0.02801 0.08402 -0.12886 -0.01509 8 1PZ -0.14921 0.06527 0.12334 -0.16246 0.03937 9 3 C 1S -0.20740 0.09473 -0.08232 -0.00201 -0.00046 10 1PX -0.18144 0.12556 -0.01619 -0.04653 -0.01306 11 1PY 0.02127 0.01716 0.00382 0.00583 0.06293 12 1PZ 0.14023 -0.08080 0.00163 0.04102 0.03243 13 4 C 1S -0.26570 -0.03958 -0.21714 -0.07039 -0.00903 14 1PX -0.06615 -0.05400 -0.08813 -0.01829 0.05332 15 1PY -0.25327 -0.09189 -0.27512 -0.01759 0.06334 16 1PZ -0.07236 -0.02106 -0.10695 -0.01939 -0.00153 17 5 C 1S 0.08192 0.10016 0.11095 -0.02676 0.17162 18 1PX 0.00245 -0.08877 -0.00976 0.09953 -0.03759 19 1PY 0.04543 0.08884 0.20643 -0.03468 -0.01456 20 1PZ -0.02195 0.15536 0.16646 0.01777 0.05579 21 6 C 1S 0.02082 -0.17514 0.12370 -0.01258 0.00976 22 1PX -0.06942 0.14216 0.06214 -0.05399 0.02071 23 1PY 0.02283 -0.02160 -0.10462 -0.03545 -0.17395 24 1PZ 0.16006 -0.40810 -0.13748 0.12690 0.05848 25 7 H 1S 0.16370 -0.05934 0.04350 0.04281 -0.26407 26 8 H 1S -0.06238 0.05402 0.07944 0.39656 0.48069 27 9 H 1S -0.16907 -0.00798 0.14631 -0.21694 0.00797 28 10 C 1S 0.10365 -0.04080 0.02744 -0.00168 0.00308 29 1PX -0.24284 0.15768 -0.04329 -0.04790 -0.06326 30 1PY 0.06211 0.01648 0.03377 0.00296 -0.29999 31 1PZ 0.19222 -0.09060 0.05193 0.03119 -0.13382 32 11 C 1S 0.15739 0.05159 0.13483 0.02480 -0.01134 33 1PX -0.10058 -0.04965 -0.08073 -0.02893 -0.04517 34 1PY -0.32345 -0.08217 -0.33399 -0.05742 0.06317 35 1PZ -0.12063 -0.00898 -0.12284 -0.00384 0.06506 36 12 H 1S -0.07239 -0.24227 -0.28801 0.05901 -0.14546 37 13 H 1S -0.15602 0.49211 0.02511 -0.11331 -0.07353 38 14 H 1S -0.00033 0.02880 0.00527 0.01798 0.04220 39 15 O 1S 0.00328 0.00306 0.00033 0.01265 -0.00092 40 1PX -0.02383 -0.04496 0.05741 -0.08280 0.05072 41 1PY -0.00752 0.02851 -0.02109 0.07124 -0.02982 42 1PZ 0.02480 0.02774 -0.02877 0.07262 -0.03192 43 16 O 1S 0.00720 0.00726 -0.00726 0.00949 -0.00352 44 1PX -0.09846 -0.10545 0.10874 0.00315 -0.01407 45 1PY -0.04075 -0.00726 0.02882 0.03188 -0.02564 46 1PZ -0.02562 0.04525 -0.01166 0.13070 -0.07018 47 17 S 1S -0.02236 -0.02354 0.03582 -0.02048 0.00584 48 1PX 0.03254 0.04098 -0.03738 -0.01720 0.00508 49 1PY 0.00456 0.01235 -0.02223 0.01412 -0.00479 50 1PZ 0.00824 -0.00001 -0.00688 0.02334 -0.01902 51 1D 0 -0.26328 0.09807 0.13984 0.58439 -0.37473 52 1D+1 -0.29395 -0.25033 0.35479 0.13832 -0.10915 53 1D-1 0.08063 -0.04825 0.02450 -0.25557 0.15166 54 1D+2 0.09498 0.19469 -0.23526 0.27724 -0.11349 55 1D-2 0.33048 0.39069 -0.35039 0.07136 0.02398 56 18 H 1S 0.12705 0.00492 0.16473 0.00470 -0.08408 57 19 H 1S -0.01452 -0.06541 -0.03207 0.02052 0.27512 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.16838 -0.04712 0.00819 0.00714 0.00100 2 1PX -0.01439 0.00463 -0.00800 -0.01092 0.00956 3 1PY 0.18784 0.01808 -0.01249 0.03166 0.00113 4 1PZ -0.07220 -0.01200 0.02666 0.01262 0.01486 5 2 C 1S -0.09272 -0.01511 0.03758 -0.01979 0.07631 6 1PX -0.04115 -0.03202 0.00611 0.02118 -0.07236 7 1PY -0.07156 0.01550 -0.00005 -0.02647 -0.03579 8 1PZ 0.03425 0.04113 0.00766 0.00635 -0.07832 9 3 C 1S 0.04227 -0.01933 0.13313 0.01753 0.03185 10 1PX -0.04186 0.11331 0.10991 -0.01254 -0.00137 11 1PY -0.15381 -0.09675 0.11389 0.00845 -0.00658 12 1PZ -0.07507 -0.13459 -0.00812 0.00824 0.01366 13 4 C 1S 0.15849 0.09400 0.00433 -0.00584 0.03240 14 1PX 0.00622 0.13181 -0.11617 -0.02833 -0.01926 15 1PY 0.08052 0.00197 0.10207 0.01652 0.04398 16 1PZ 0.04224 -0.09558 0.13752 0.01339 0.03183 17 5 C 1S 0.03761 0.06941 -0.06516 -0.07689 -0.06180 18 1PX -0.08004 0.01265 -0.04186 0.06591 0.00882 19 1PY -0.03904 0.01388 -0.04791 -0.09670 -0.00042 20 1PZ 0.04173 0.02446 -0.02571 -0.02083 0.09799 21 6 C 1S -0.00303 0.00044 -0.01580 -0.03759 -0.01630 22 1PX 0.02395 0.00828 0.00841 -0.01445 -0.00049 23 1PY -0.08782 -0.04219 0.02646 0.00615 0.00960 24 1PZ 0.01277 -0.00838 -0.01442 0.00709 -0.03318 25 7 H 1S 0.31616 0.53068 0.11949 -0.02066 -0.02941 26 8 H 1S 0.29071 0.04800 -0.01798 0.01873 -0.00151 27 9 H 1S 0.03892 0.02698 -0.02760 0.00074 -0.07007 28 10 C 1S 0.02895 -0.42557 -0.33520 0.01402 0.03300 29 1PX 0.10838 -0.13580 -0.07111 0.00943 0.03459 30 1PY 0.40604 0.15651 -0.16463 -0.00662 0.01424 31 1PZ 0.17499 0.19029 -0.04571 -0.00915 -0.01956 32 11 C 1S -0.00017 -0.18548 -0.23387 0.00225 -0.13202 33 1PX 0.29115 -0.25791 0.28094 0.02746 0.01366 34 1PY 0.11859 0.04263 -0.18386 -0.00701 -0.04638 35 1PZ -0.13753 0.20733 -0.29123 -0.01835 -0.03219 36 12 H 1S -0.04823 -0.06023 0.05100 0.11854 -0.01325 37 13 H 1S -0.01646 0.00261 0.02524 0.01507 0.03321 38 14 H 1S -0.31265 0.38644 -0.14694 -0.02612 0.08288 39 15 O 1S -0.00280 -0.00187 -0.00292 0.01488 0.01353 40 1PX 0.04191 0.00375 0.00140 0.05210 -0.12249 41 1PY -0.01351 0.00527 -0.01193 0.04871 0.13346 42 1PZ -0.01635 -0.00491 -0.00660 0.05130 0.00971 43 16 O 1S -0.00290 0.00006 -0.00130 -0.00516 0.00492 44 1PX -0.00737 -0.00488 -0.00552 -0.05595 0.02017 45 1PY -0.00770 -0.00558 0.00491 -0.01623 -0.03736 46 1PZ -0.03230 -0.01024 0.00377 -0.05823 -0.03467 47 17 S 1S 0.00429 0.00025 -0.00010 0.00530 -0.01860 48 1PX 0.00689 -0.00201 0.00725 -0.00479 -0.00727 49 1PY -0.00434 0.00059 -0.00237 0.03531 0.06050 50 1PZ -0.01739 -0.00029 -0.00975 0.03322 0.10555 51 1D 0 -0.17287 -0.03611 0.03580 0.25743 -0.46708 52 1D+1 -0.09001 0.02566 -0.09985 0.29055 0.68757 53 1D-1 0.06453 0.04535 -0.00660 0.44128 -0.14120 54 1D+2 -0.05551 -0.04045 -0.00346 -0.53657 0.29414 55 1D-2 -0.00839 0.05092 -0.03488 0.55248 0.22999 56 18 H 1S 0.13660 -0.11390 0.54789 0.01956 0.13645 57 19 H 1S -0.38559 0.21288 0.38659 -0.00723 -0.05325 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S 0.00184 -0.00407 2 1PX 0.00257 -0.00169 3 1PY -0.02729 -0.00301 4 1PZ 0.01646 0.00063 5 2 C 1S 0.05068 -0.02763 6 1PX -0.00684 0.03116 7 1PY 0.02146 0.00342 8 1PZ -0.00269 0.02895 9 3 C 1S 0.01017 -0.00207 10 1PX 0.12384 0.00001 11 1PY 0.03725 0.00232 12 1PZ -0.06021 -0.00320 13 4 C 1S -0.02689 0.00664 14 1PX -0.11477 -0.00974 15 1PY -0.18090 0.00116 16 1PZ -0.01532 0.00076 17 5 C 1S -0.07279 -0.03933 18 1PX -0.02687 0.02394 19 1PY 0.01214 -0.00178 20 1PZ 0.03016 0.04144 21 6 C 1S 0.00988 -0.00218 22 1PX 0.00250 -0.00185 23 1PY 0.02622 0.00390 24 1PZ -0.02587 -0.01063 25 7 H 1S 0.16768 0.00013 26 8 H 1S -0.02278 0.00012 27 9 H 1S -0.02414 0.01397 28 10 C 1S -0.27198 -0.00060 29 1PX -0.08486 0.00029 30 1PY -0.06467 0.00002 31 1PZ 0.02073 0.00080 32 11 C 1S 0.50834 -0.00101 33 1PX 0.12354 0.00305 34 1PY 0.15778 0.00059 35 1PZ -0.01121 -0.00132 36 12 H 1S 0.03188 0.00671 37 13 H 1S 0.01422 0.00616 38 14 H 1S -0.48995 -0.00145 39 15 O 1S 0.00266 -0.01716 40 1PX -0.03361 0.05799 41 1PY 0.02722 -0.07970 42 1PZ -0.00116 -0.02662 43 16 O 1S 0.00078 0.13317 44 1PX 0.00618 -0.00349 45 1PY -0.00537 -0.30660 46 1PZ -0.00611 0.15633 47 17 S 1S -0.00273 -0.06893 48 1PX 0.00262 0.04284 49 1PY 0.01495 -0.22454 50 1PZ 0.02756 0.10114 51 1D 0 -0.07964 0.09448 52 1D+1 0.15888 0.07321 53 1D-1 -0.03873 0.70643 54 1D+2 0.06130 0.48947 55 1D-2 0.04102 -0.16091 56 18 H 1S -0.37262 0.00180 57 19 H 1S 0.29108 0.00031 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12905 2 1PX 0.01941 1.03427 3 1PY -0.06687 -0.00416 1.07423 4 1PZ -0.01142 0.01200 -0.01729 1.01294 5 2 C 1S 0.23394 0.08854 0.15739 -0.41036 1.10024 6 1PX -0.10873 0.12745 -0.04217 0.19097 0.09247 7 1PY -0.15765 -0.05939 -0.00689 0.25319 -0.06347 8 1PZ 0.42085 0.19789 0.23073 -0.55691 -0.01400 9 3 C 1S -0.01068 0.00017 -0.00942 0.02187 0.24061 10 1PX 0.00963 0.00582 0.01214 -0.02554 -0.25768 11 1PY 0.01216 -0.01814 0.00634 -0.03290 -0.35022 12 1PZ 0.00460 0.02742 0.02397 -0.00131 -0.04736 13 4 C 1S -0.01409 -0.04728 -0.02086 -0.01238 -0.00985 14 1PX 0.00367 0.06307 0.02088 0.03184 -0.01063 15 1PY 0.01040 0.02841 0.01154 0.00077 0.01032 16 1PZ -0.00247 -0.03708 -0.01144 -0.00997 0.00835 17 5 C 1S -0.00253 0.01472 -0.00948 0.00299 -0.03819 18 1PX -0.00277 -0.04750 -0.01094 -0.02222 0.01014 19 1PY 0.01081 -0.03317 0.02143 0.01285 0.01893 20 1PZ 0.00683 -0.02899 -0.02258 -0.00034 0.02211 21 6 C 1S 0.31984 -0.19354 0.34015 0.32283 0.00155 22 1PX 0.19482 0.72951 0.34804 0.42517 -0.01789 23 1PY -0.34372 0.35151 -0.17042 -0.28440 -0.00475 24 1PZ -0.31781 0.42244 -0.23839 -0.08298 0.00164 25 7 H 1S 0.00377 0.00146 0.00351 -0.00524 -0.02087 26 8 H 1S 0.58247 0.11835 -0.76138 0.15751 -0.02252 27 9 H 1S -0.01961 -0.00910 -0.01198 0.02666 0.55247 28 10 C 1S 0.01532 -0.00214 0.00825 -0.02522 -0.01919 29 1PX -0.03680 -0.01062 -0.02006 0.05592 0.01488 30 1PY 0.01317 0.01939 0.01115 -0.01573 0.03513 31 1PZ -0.02290 -0.02765 -0.01642 0.02791 -0.00783 32 11 C 1S 0.00205 0.01008 0.00289 0.00258 0.01742 33 1PX -0.00428 -0.02109 -0.00615 -0.00670 -0.00871 34 1PY -0.00213 -0.00645 -0.00314 -0.00248 -0.02185 35 1PZ -0.00525 -0.01258 -0.00461 -0.00424 -0.00923 36 12 H 1S 0.03758 -0.02592 0.03090 0.02659 0.01373 37 13 H 1S -0.01597 0.01216 -0.01470 -0.01290 0.04394 38 14 H 1S -0.00113 -0.01523 -0.00472 -0.00477 0.00483 39 15 O 1S 0.00872 0.03906 0.00634 -0.00515 0.07376 40 1PX 0.01624 0.00744 -0.00551 -0.01496 0.32699 41 1PY 0.03220 0.01138 0.00989 -0.04033 -0.08445 42 1PZ -0.06262 -0.03356 -0.03179 0.07863 0.17782 43 16 O 1S -0.00216 -0.00837 -0.00263 0.00421 0.00096 44 1PX 0.00437 -0.04080 -0.00795 -0.01518 0.00209 45 1PY 0.00402 0.00567 0.00465 -0.01419 0.00025 46 1PZ 0.00019 -0.05631 -0.01013 -0.01420 -0.01162 47 17 S 1S 0.00044 0.01194 0.00389 -0.00223 0.04110 48 1PX -0.01469 0.08155 0.01306 0.03446 0.00613 49 1PY 0.00771 0.07307 0.01364 0.00096 -0.03708 50 1PZ -0.00566 0.08351 0.00983 0.03756 -0.01369 51 1D 0 0.00571 0.02764 0.00718 -0.00327 -0.01072 52 1D+1 -0.00528 0.02182 0.00245 0.01030 -0.00668 53 1D-1 0.00389 0.00438 0.00607 -0.00667 -0.00616 54 1D+2 0.00881 0.02269 0.00692 -0.01262 0.00748 55 1D-2 0.00679 -0.01013 0.00091 -0.01105 -0.00194 56 18 H 1S -0.00085 0.00525 0.00098 0.00248 -0.00749 57 19 H 1S -0.00668 0.00131 -0.00464 0.01264 0.05585 6 7 8 9 10 6 1PX 0.81763 7 1PY 0.02036 0.97516 8 1PZ -0.08393 0.07657 0.95052 9 3 C 1S 0.26483 0.38496 0.03962 1.10897 10 1PX -0.15401 -0.37414 -0.01107 -0.02331 0.97836 11 1PY -0.37982 -0.41270 -0.06934 -0.01196 -0.00444 12 1PZ -0.02109 -0.08549 0.10719 0.00912 0.00775 13 4 C 1S -0.02197 -0.01778 -0.01044 0.27935 -0.16890 14 1PX 0.00546 -0.02780 -0.00678 0.18015 0.03053 15 1PY 0.02661 0.01534 0.00238 -0.31607 0.14347 16 1PZ 0.01722 0.02378 0.00697 -0.29967 0.21817 17 5 C 1S 0.02471 -0.01232 -0.00724 -0.01483 0.00611 18 1PX -0.07073 0.00575 -0.02820 -0.02675 0.01205 19 1PY -0.01195 -0.02451 0.02792 -0.00186 0.01130 20 1PZ -0.04004 0.02508 -0.04264 0.01844 -0.00344 21 6 C 1S -0.00316 -0.00261 -0.00652 -0.01539 0.00767 22 1PX 0.01610 -0.01553 -0.00505 -0.04185 0.04068 23 1PY -0.00129 -0.00108 0.02103 -0.01534 0.00667 24 1PZ 0.01267 -0.02594 0.02003 -0.00581 0.00969 25 7 H 1S -0.01508 -0.02267 -0.00223 -0.00922 -0.01566 26 8 H 1S 0.01348 0.00227 -0.01841 0.02743 -0.02841 27 9 H 1S 0.27540 -0.55410 -0.51396 -0.01624 0.02065 28 10 C 1S -0.00936 -0.00374 0.00844 0.33602 0.42691 29 1PX 0.02432 0.02330 0.00668 -0.45362 -0.20386 30 1PY -0.00491 0.02101 0.00021 -0.04704 -0.23429 31 1PZ 0.02074 -0.01672 0.00034 0.26688 0.61924 32 11 C 1S 0.02229 0.02770 0.00488 -0.01142 0.00263 33 1PX -0.00563 -0.01315 -0.00094 -0.00786 0.00484 34 1PY -0.03558 -0.03287 -0.00607 0.02216 -0.01807 35 1PZ 0.00100 -0.01007 0.00116 0.01852 -0.00997 36 12 H 1S -0.00260 0.00155 0.00415 0.03863 -0.02082 37 13 H 1S -0.01362 -0.02812 0.07495 0.00305 -0.00071 38 14 H 1S 0.00093 0.00718 0.00065 -0.01608 0.00706 39 15 O 1S -0.24954 0.09367 -0.10760 0.01038 0.00303 40 1PX -0.54959 0.27503 -0.30432 -0.04651 0.02808 41 1PY 0.19229 0.08045 0.06302 -0.05132 0.02366 42 1PZ -0.36857 0.12098 -0.01822 0.00017 0.00536 43 16 O 1S 0.00191 0.00101 0.00248 0.00334 -0.00312 44 1PX -0.03754 0.01874 -0.01075 0.01192 -0.01204 45 1PY 0.02228 -0.01145 -0.00481 -0.01172 0.00757 46 1PZ 0.05196 -0.02134 0.01641 0.00675 -0.01003 47 17 S 1S -0.07603 0.02213 -0.04609 -0.00837 0.00358 48 1PX 0.05124 -0.03916 0.01264 -0.02555 0.01796 49 1PY 0.00895 0.00232 0.01993 -0.00718 0.01812 50 1PZ -0.04215 0.03390 0.00382 0.00252 0.01404 51 1D 0 0.01650 -0.00509 0.00649 -0.00225 0.00508 52 1D+1 0.00971 -0.00803 0.00503 -0.00064 0.00204 53 1D-1 0.03323 -0.01840 0.01026 -0.00521 0.00256 54 1D+2 -0.03327 0.01817 -0.01106 -0.00907 0.00732 55 1D-2 -0.01267 0.00659 -0.00393 0.00863 -0.00791 56 18 H 1S -0.00844 -0.01235 -0.00258 0.05396 -0.02478 57 19 H 1S 0.04853 0.06418 0.00153 -0.00580 -0.00671 11 12 13 14 15 11 1PY 0.97741 12 1PZ -0.00810 0.98105 13 4 C 1S 0.32057 0.30193 1.08589 14 1PX 0.17931 0.24326 0.00805 0.92678 15 1PY -0.22021 -0.36054 -0.00509 -0.00926 0.95272 16 1PZ -0.38272 -0.13008 -0.00829 0.02628 -0.00373 17 5 C 1S -0.01736 -0.01274 0.23771 -0.37658 -0.12044 18 1PX -0.02783 -0.02879 0.41624 -0.47143 -0.21249 19 1PY 0.00193 -0.00677 0.13850 -0.21520 0.02381 20 1PZ 0.03094 0.01369 -0.18458 0.29529 0.05801 21 6 C 1S 0.00442 -0.00953 -0.00150 0.00042 -0.00207 22 1PX 0.05792 0.00743 0.00828 -0.00642 -0.03047 23 1PY 0.01089 -0.01339 0.00078 0.00777 -0.01090 24 1PZ 0.01619 0.00531 0.00795 -0.01650 0.00139 25 7 H 1S -0.01482 -0.00317 0.05439 0.03250 -0.04996 26 8 H 1S -0.03058 -0.00890 0.00661 -0.00359 -0.00629 27 9 H 1S 0.02208 -0.00301 0.03595 0.02274 -0.03463 28 10 C 1S 0.04843 -0.24732 -0.01074 -0.00657 0.00710 29 1PX -0.23737 0.61888 0.01583 0.00040 -0.01900 30 1PY 0.29518 -0.24237 -0.02067 0.00070 0.01581 31 1PZ -0.23600 0.41160 -0.01383 -0.00466 0.01533 32 11 C 1S -0.01323 -0.00966 0.33649 0.20859 0.43686 33 1PX -0.00270 0.00105 -0.22135 0.23372 -0.44398 34 1PY 0.02075 0.02140 -0.47073 -0.44138 -0.29528 35 1PZ 0.00521 0.01774 -0.10872 0.25077 -0.38811 36 12 H 1S 0.03690 0.03192 0.00200 -0.00185 0.00561 37 13 H 1S -0.00190 0.00432 0.02537 -0.03732 -0.00849 38 14 H 1S -0.01895 -0.01528 -0.01023 0.01463 -0.00880 39 15 O 1S -0.02810 0.01192 -0.00991 0.00903 0.00670 40 1PX 0.05614 -0.00317 -0.01233 0.02135 -0.00008 41 1PY 0.06411 -0.00603 -0.01472 0.01877 0.00715 42 1PZ -0.00875 0.00390 -0.02423 0.01959 0.01461 43 16 O 1S -0.00619 0.00047 -0.00445 0.00527 0.00123 44 1PX -0.01412 -0.00023 -0.01685 0.01457 0.01063 45 1PY 0.02310 -0.00338 0.01924 -0.01750 -0.01227 46 1PZ -0.00443 -0.00293 -0.00187 0.00334 -0.00146 47 17 S 1S 0.01249 -0.00228 0.01123 -0.00747 -0.01254 48 1PX 0.03192 -0.00291 0.01355 -0.02882 -0.00122 49 1PY 0.00611 0.01091 0.00045 -0.01095 0.00988 50 1PZ -0.02329 0.01698 -0.01762 0.02724 0.01080 51 1D 0 0.00017 0.00396 -0.01314 0.01890 0.00802 52 1D+1 -0.00829 -0.00119 0.00334 -0.01598 0.00082 53 1D-1 0.01147 -0.00191 0.00781 -0.01220 -0.00423 54 1D+2 0.01233 0.00098 0.01241 -0.02178 -0.00708 55 1D-2 -0.00868 -0.00085 0.00593 -0.01228 -0.00186 56 18 H 1S 0.05545 0.04907 -0.00777 -0.02327 -0.00292 57 19 H 1S 0.01544 0.01047 -0.01684 -0.01149 0.01546 16 17 18 19 20 16 1PZ 0.94931 17 5 C 1S 0.17350 1.13417 18 1PX 0.32587 -0.06455 1.09041 19 1PY 0.08433 0.03735 -0.01710 1.05869 20 1PZ 0.00748 -0.01653 0.02509 0.05175 1.13048 21 6 C 1S 0.00379 0.23686 0.04398 -0.43624 0.16730 22 1PX 0.02019 -0.05281 0.17912 0.08665 0.03738 23 1PY 0.01287 0.41225 0.08697 -0.59372 0.28526 24 1PZ -0.00002 -0.16783 0.02088 0.24739 0.00986 25 7 H 1S -0.04960 -0.00841 -0.01344 -0.00290 0.00869 26 8 H 1S 0.00333 0.04379 0.00984 -0.07475 0.02916 27 9 H 1S -0.03539 0.01298 0.00005 -0.00513 0.00077 28 10 C 1S 0.00739 0.01758 0.03182 0.00917 -0.01411 29 1PX -0.00928 -0.02225 -0.03779 -0.01202 0.01408 30 1PY 0.00693 0.00276 -0.00144 -0.00032 -0.00027 31 1PZ 0.01415 0.01192 0.02325 0.00915 -0.01054 32 11 C 1S 0.10293 -0.01585 -0.01202 -0.01710 -0.00682 33 1PX 0.25247 0.03400 0.01412 0.01340 -0.03381 34 1PY -0.38494 0.00359 0.03766 0.00309 0.00657 35 1PZ 0.56483 -0.00605 -0.02271 0.00363 -0.03026 36 12 H 1S 0.01108 0.53728 -0.29910 0.53054 0.54094 37 13 H 1S 0.00784 -0.01823 -0.00156 0.02739 -0.01651 38 14 H 1S -0.01951 0.05277 0.07200 0.03136 -0.02702 39 15 O 1S 0.00247 0.01388 -0.03422 0.00698 -0.01859 40 1PX 0.01148 -0.01315 0.01238 -0.01019 0.00693 41 1PY -0.00972 -0.02380 0.02763 0.01429 0.06235 42 1PZ 0.00197 -0.02196 0.02023 0.00505 0.04662 43 16 O 1S -0.00034 0.00787 -0.01163 -0.01703 -0.00261 44 1PX -0.00011 -0.09444 0.10639 0.01738 0.15903 45 1PY 0.01164 -0.02826 0.03919 0.01788 0.00759 46 1PZ -0.00040 -0.09333 0.12181 -0.00439 0.13119 47 17 S 1S 0.01784 0.06616 -0.10624 -0.01130 -0.14640 48 1PX -0.04052 0.25727 -0.27602 -0.03810 -0.44510 49 1PY -0.01335 0.05940 -0.09071 0.07730 -0.10710 50 1PZ 0.00108 0.26545 -0.37111 -0.04086 -0.35866 51 1D 0 -0.00838 0.06145 -0.10894 -0.00644 -0.07809 52 1D+1 -0.00566 0.08209 -0.09139 -0.01860 -0.13908 53 1D-1 0.00234 -0.01371 0.02016 0.04925 0.02159 54 1D+2 0.00151 0.02195 -0.01021 0.00570 -0.05635 55 1D-2 0.00466 -0.02242 0.03649 0.02222 0.03646 56 18 H 1S 0.00897 -0.01970 -0.02388 -0.00920 0.01003 57 19 H 1S 0.01664 0.00498 0.00501 0.00064 -0.00487 21 22 23 24 25 21 6 C 1S 1.10952 22 1PX -0.02607 0.99176 23 1PY -0.01631 0.00413 0.94930 24 1PZ 0.07169 -0.02430 -0.00598 1.04495 25 7 H 1S -0.00129 0.00436 -0.00064 0.00196 0.84309 26 8 H 1S -0.01637 -0.00961 0.00226 0.01240 -0.00256 27 9 H 1S 0.03600 0.02330 -0.02850 -0.02852 0.01896 28 10 C 1S 0.00350 0.00568 0.00364 0.00022 0.55703 29 1PX -0.00726 -0.03048 -0.01035 -0.00717 0.24924 30 1PY 0.00145 0.01301 0.00395 0.00438 -0.57580 31 1PZ 0.00103 -0.02500 -0.00648 -0.01056 -0.50957 32 11 C 1S 0.01468 -0.01033 0.01917 -0.01299 0.00571 33 1PX -0.03184 0.00276 -0.04831 0.01828 0.00533 34 1PY 0.00281 0.02285 0.01146 0.00677 0.00203 35 1PZ -0.03487 -0.01519 -0.05954 0.01482 -0.00119 36 12 H 1S -0.00385 0.00376 0.00279 0.00502 0.00851 37 13 H 1S 0.58177 -0.23108 -0.14507 0.74065 0.00019 38 14 H 1S -0.00366 0.00613 -0.00426 0.00538 -0.00187 39 15 O 1S -0.00545 0.01805 0.00313 0.01297 -0.00012 40 1PX -0.00474 0.07005 0.02564 0.03226 0.00594 41 1PY 0.00123 -0.03236 0.00204 -0.01122 0.00453 42 1PZ -0.02471 0.07878 0.00443 0.04099 0.00158 43 16 O 1S 0.00984 -0.01051 0.01012 -0.01190 -0.00037 44 1PX 0.00105 0.02391 0.01694 0.00802 -0.00026 45 1PY -0.01801 0.01663 -0.02172 0.01750 0.00097 46 1PZ 0.02369 -0.01157 0.02922 -0.02205 -0.00067 47 17 S 1S -0.00775 0.03396 -0.00028 0.01830 0.00054 48 1PX 0.00704 -0.02677 -0.01775 -0.00924 0.00072 49 1PY -0.02443 0.02284 -0.02565 0.03870 0.00141 50 1PZ 0.00808 -0.01317 0.00501 -0.00433 -0.00019 51 1D 0 -0.00151 -0.01356 -0.00276 -0.00235 0.00038 52 1D+1 0.00008 -0.01421 -0.00346 -0.00853 -0.00141 53 1D-1 -0.01727 0.01088 -0.02698 0.01797 0.00049 54 1D+2 -0.00973 0.01280 -0.00746 0.01367 0.00094 55 1D-2 -0.00547 0.00626 -0.00612 0.00723 -0.00065 56 18 H 1S 0.00231 0.00005 0.00317 -0.00237 0.00691 57 19 H 1S -0.00119 -0.01186 -0.00275 -0.00311 0.00368 26 27 28 29 30 26 8 H 1S 0.83579 27 9 H 1S -0.00731 0.85104 28 10 C 1S -0.00293 -0.00863 1.12109 29 1PX 0.00903 0.00781 0.05979 1.03324 30 1PY -0.00201 -0.00673 0.00505 0.02389 1.12316 31 1PZ 0.00535 -0.00267 -0.03378 0.00164 0.05382 32 11 C 1S 0.00379 -0.00670 -0.01601 -0.00546 -0.01360 33 1PX -0.00571 0.00244 -0.01451 -0.06995 0.04281 34 1PY -0.00080 0.00844 0.00122 0.04357 -0.04921 35 1PZ -0.00618 0.00453 0.00716 -0.08297 0.08804 36 12 H 1S -0.00973 0.00804 -0.00522 0.00511 -0.00045 37 13 H 1S -0.00797 -0.01429 0.00388 -0.00729 0.00215 38 14 H 1S 0.00056 -0.00337 0.00024 -0.00122 0.00714 39 15 O 1S 0.01039 -0.01088 0.00496 0.00603 -0.01187 40 1PX 0.02718 -0.01455 0.01936 0.02698 -0.04944 41 1PY -0.00604 -0.00446 0.00096 0.00996 -0.01024 42 1PZ 0.03025 -0.00436 0.01178 0.01077 -0.02467 43 16 O 1S 0.00254 0.00212 -0.00078 0.00081 0.00104 44 1PX 0.00226 -0.02956 -0.00028 0.00923 -0.00653 45 1PY -0.00596 0.02199 0.00115 -0.00666 0.00269 46 1PZ 0.00019 0.02368 -0.00375 -0.00174 0.00782 47 17 S 1S 0.00478 0.01532 0.00480 -0.00178 -0.00591 48 1PX -0.00025 0.07167 0.00277 -0.01167 0.00280 49 1PY -0.00784 -0.04971 0.00216 -0.00058 -0.00506 50 1PZ 0.00994 -0.05253 0.00190 0.00258 -0.00497 51 1D 0 -0.00173 -0.00798 -0.00070 0.00065 -0.00009 52 1D+1 0.00031 -0.00062 0.00048 -0.00244 0.00221 53 1D-1 -0.00723 0.01761 -0.00017 -0.00360 0.00244 54 1D+2 -0.00144 -0.01707 0.00331 0.00013 -0.00522 55 1D-2 -0.00180 -0.02147 0.00015 0.00098 0.00005 56 18 H 1S -0.00001 0.00924 0.00638 0.00296 0.00390 57 19 H 1S 0.00679 0.00193 0.55401 0.46928 0.65376 31 32 33 34 35 31 1PZ 1.03550 32 11 C 1S -0.00492 1.12049 33 1PX -0.09554 0.02988 1.10784 34 1PY 0.07483 0.05726 -0.01870 1.04003 35 1PZ -0.13561 0.01759 -0.05354 0.01357 1.08958 36 12 H 1S -0.00555 -0.01015 -0.00248 0.01462 -0.00035 37 13 H 1S -0.00303 -0.00305 0.01196 -0.00205 0.01204 38 14 H 1S 0.00762 0.55478 0.68854 0.23273 -0.35233 39 15 O 1S 0.01922 0.00336 0.00103 -0.00830 0.00427 40 1PX 0.08513 -0.00003 -0.00049 -0.00091 0.00099 41 1PY 0.01891 -0.00297 0.00380 -0.00144 0.00569 42 1PZ 0.03965 0.00341 -0.00516 -0.00527 -0.00439 43 16 O 1S -0.00126 0.00114 0.00127 -0.00422 0.00354 44 1PX 0.00986 -0.00305 -0.01040 0.00748 -0.01454 45 1PY -0.00389 -0.00485 -0.00914 0.01761 -0.01833 46 1PZ -0.01152 -0.00530 -0.01075 0.01571 -0.01838 47 17 S 1S 0.01111 0.00314 0.00068 -0.00464 0.00268 48 1PX -0.00238 0.01173 0.04619 -0.04882 0.07148 49 1PY 0.00395 0.00110 0.01340 -0.01265 0.01825 50 1PZ 0.00535 0.01550 0.02853 -0.05173 0.05599 51 1D 0 -0.00068 0.00458 0.00817 -0.01519 0.01713 52 1D+1 -0.00210 0.00344 0.00919 -0.00912 0.01244 53 1D-1 -0.00371 -0.00458 -0.00044 0.00816 -0.00669 54 1D+2 0.00781 -0.00183 0.00022 0.00602 -0.00383 55 1D-2 0.00005 -0.00263 -0.00489 0.00785 -0.01039 56 18 H 1S 0.00103 0.55684 -0.34415 0.51489 0.51840 57 19 H 1S 0.08066 0.00113 0.00620 -0.00732 -0.00590 36 37 38 39 40 36 12 H 1S 0.82106 37 13 H 1S -0.01276 0.85036 38 14 H 1S 0.00721 0.00591 0.83733 39 15 O 1S 0.01119 0.00618 -0.00164 1.88040 40 1PX -0.01084 0.00417 -0.00308 -0.11482 1.42253 41 1PY 0.03321 0.00096 -0.00369 -0.07063 0.21957 42 1PZ 0.03258 -0.00241 -0.00343 -0.18210 -0.14274 43 16 O 1S -0.00033 -0.00314 -0.00091 0.01464 -0.03234 44 1PX 0.01700 -0.01197 0.00009 -0.06606 0.00280 45 1PY -0.01250 0.00588 0.00480 0.03408 0.01364 46 1PZ -0.01428 -0.01715 0.00156 0.08441 -0.07354 47 17 S 1S -0.00058 0.01430 0.00187 0.00601 -0.06982 48 1PX -0.03192 0.02744 -0.00309 0.14248 -0.03733 49 1PY 0.02366 0.01581 -0.00009 -0.14929 0.27624 50 1PZ 0.01799 0.02256 -0.00832 -0.13847 0.15105 51 1D 0 0.01362 0.00579 -0.00412 -0.00705 0.03694 52 1D+1 -0.01604 0.00482 0.00081 -0.00319 -0.00673 53 1D-1 0.02309 0.00578 0.00326 0.03936 -0.05207 54 1D+2 -0.01219 0.00860 0.00309 -0.03927 0.13512 55 1D-2 0.00582 0.00012 0.00286 -0.03707 0.03735 56 18 H 1S 0.01719 -0.00207 0.00709 -0.00082 0.00077 57 19 H 1S -0.00231 -0.00035 0.03315 0.00076 -0.01415 41 42 43 44 45 41 1PY 1.62666 42 1PZ -0.12666 1.64284 43 16 O 1S -0.02853 0.05239 1.88315 44 1PX -0.16213 -0.12781 0.00208 1.73716 45 1PY 0.18593 -0.01070 0.23873 0.06861 1.40791 46 1PZ 0.06911 0.10200 -0.13132 0.00857 0.14907 47 17 S 1S 0.15308 0.03204 0.07814 0.09786 -0.20425 48 1PX 0.40409 0.32295 0.01944 0.43417 -0.20069 49 1PY -0.16245 -0.31603 0.31051 -0.08583 -0.45731 50 1PZ -0.35768 -0.06632 -0.17634 -0.01491 0.57076 51 1D 0 -0.02119 -0.13160 -0.01280 -0.01539 -0.08223 52 1D+1 -0.09299 -0.00151 0.00092 -0.17430 -0.05843 53 1D-1 0.14754 0.00834 -0.05142 0.01509 0.25970 54 1D+2 0.03995 -0.14384 -0.05422 0.05104 0.10422 55 1D-2 -0.15528 -0.16663 -0.00480 0.33476 0.00211 56 18 H 1S 0.00162 -0.00117 0.00037 -0.00039 0.00013 57 19 H 1S -0.00904 -0.00358 0.00117 0.00254 -0.00303 46 47 48 49 50 46 1PZ 1.62462 47 17 S 1S 0.10568 1.85390 48 1PX 0.03982 -0.28004 1.02940 49 1PY 0.54514 -0.14720 0.12450 0.77194 50 1PZ 0.19627 0.09739 0.01040 0.00849 0.80367 51 1D 0 -0.25995 0.00578 0.02854 -0.01924 0.02032 52 1D+1 -0.07034 -0.03879 0.03362 0.05007 0.08061 53 1D-1 0.08215 0.02825 -0.01704 -0.12458 0.07180 54 1D+2 -0.24537 0.07095 -0.05835 -0.11144 0.07328 55 1D-2 -0.05106 0.07316 -0.04697 0.00690 0.03315 56 18 H 1S 0.00060 0.00014 0.00455 0.00018 0.00153 57 19 H 1S 0.00288 -0.00256 -0.00532 -0.00374 -0.00056 51 52 53 54 55 51 1D 0 0.06432 52 1D+1 0.02997 0.05043 53 1D-1 -0.02679 -0.02482 0.06979 54 1D+2 0.04689 0.00214 0.01362 0.08178 55 1D-2 0.01421 -0.02830 -0.00984 0.03459 0.09767 56 18 H 1S 0.00122 -0.00027 -0.00098 -0.00051 -0.00134 57 19 H 1S -0.00070 0.00100 -0.00116 -0.00276 0.00177 56 57 56 18 H 1S 0.83919 57 19 H 1S -0.00225 0.83925 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12905 2 1PX 0.00000 1.03427 3 1PY 0.00000 0.00000 1.07423 4 1PZ 0.00000 0.00000 0.00000 1.01294 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10024 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.81763 7 1PY 0.00000 0.97516 8 1PZ 0.00000 0.00000 0.95052 9 3 C 1S 0.00000 0.00000 0.00000 1.10897 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97836 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97741 12 1PZ 0.00000 0.98105 13 4 C 1S 0.00000 0.00000 1.08589 14 1PX 0.00000 0.00000 0.00000 0.92678 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95272 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.94931 17 5 C 1S 0.00000 1.13417 18 1PX 0.00000 0.00000 1.09041 19 1PY 0.00000 0.00000 0.00000 1.05869 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13048 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.10952 22 1PX 0.00000 0.99176 23 1PY 0.00000 0.00000 0.94930 24 1PZ 0.00000 0.00000 0.00000 1.04495 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84309 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83579 27 9 H 1S 0.00000 0.85104 28 10 C 1S 0.00000 0.00000 1.12109 29 1PX 0.00000 0.00000 0.00000 1.03324 30 1PY 0.00000 0.00000 0.00000 0.00000 1.12316 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03550 32 11 C 1S 0.00000 1.12049 33 1PX 0.00000 0.00000 1.10784 34 1PY 0.00000 0.00000 0.00000 1.04003 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.08958 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 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.82106 37 13 H 1S 0.00000 0.85036 38 14 H 1S 0.00000 0.00000 0.83733 39 15 O 1S 0.00000 0.00000 0.00000 1.88040 40 1PX 0.00000 0.00000 0.00000 0.00000 1.42253 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.62666 42 1PZ 0.00000 1.64284 43 16 O 1S 0.00000 0.00000 1.88315 44 1PX 0.00000 0.00000 0.00000 1.73716 45 1PY 0.00000 0.00000 0.00000 0.00000 1.40791 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.62462 47 17 S 1S 0.00000 1.85390 48 1PX 0.00000 0.00000 1.02940 49 1PY 0.00000 0.00000 0.00000 0.77194 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80367 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.06432 52 1D+1 0.00000 0.05043 53 1D-1 0.00000 0.00000 0.06979 54 1D+2 0.00000 0.00000 0.00000 0.08178 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09767 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 0.83919 57 19 H 1S 0.00000 0.83925 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03427 3 1PY 1.07423 4 1PZ 1.01294 5 2 C 1S 1.10024 6 1PX 0.81763 7 1PY 0.97516 8 1PZ 0.95052 9 3 C 1S 1.10897 10 1PX 0.97836 11 1PY 0.97741 12 1PZ 0.98105 13 4 C 1S 1.08589 14 1PX 0.92678 15 1PY 0.95272 16 1PZ 0.94931 17 5 C 1S 1.13417 18 1PX 1.09041 19 1PY 1.05869 20 1PZ 1.13048 21 6 C 1S 1.10952 22 1PX 0.99176 23 1PY 0.94930 24 1PZ 1.04495 25 7 H 1S 0.84309 26 8 H 1S 0.83579 27 9 H 1S 0.85104 28 10 C 1S 1.12109 29 1PX 1.03324 30 1PY 1.12316 31 1PZ 1.03550 32 11 C 1S 1.12049 33 1PX 1.10784 34 1PY 1.04003 35 1PZ 1.08958 36 12 H 1S 0.82106 37 13 H 1S 0.85036 38 14 H 1S 0.83733 39 15 O 1S 1.88040 40 1PX 1.42253 41 1PY 1.62666 42 1PZ 1.64284 43 16 O 1S 1.88315 44 1PX 1.73716 45 1PY 1.40791 46 1PZ 1.62462 47 17 S 1S 1.85390 48 1PX 1.02940 49 1PY 0.77194 50 1PZ 0.80367 51 1D 0 0.06432 52 1D+1 0.05043 53 1D-1 0.06979 54 1D+2 0.08178 55 1D-2 0.09767 56 18 H 1S 0.83919 57 19 H 1S 0.83925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250488 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914700 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095522 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357945 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821064 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850359 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837329 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572436 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652841 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839195 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.839248 Mulliken charges: 1 1 C -0.250488 2 C 0.156446 3 C -0.045781 4 C 0.085300 5 C -0.413739 6 C -0.095522 7 H 0.156911 8 H 0.164211 9 H 0.148958 10 C -0.312996 11 C -0.357945 12 H 0.178936 13 H 0.149641 14 H 0.162671 15 O -0.572436 16 O -0.652841 17 S 1.177116 18 H 0.160805 19 H 0.160752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086277 2 C 0.305404 3 C -0.045781 4 C 0.085300 5 C -0.234803 6 C 0.054119 10 C 0.004666 11 C -0.034469 15 O -0.572436 16 O -0.652841 17 S 1.177116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7523 Y= -1.5059 Z= 3.4680 Tot= 3.8550 N-N= 3.528830275727D+02 E-N=-6.338408099469D+02 KE=-3.453726024122D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173096 -0.999079 2 O -1.112489 -0.981184 3 O -1.038664 -0.956226 4 O -1.011926 -1.000547 5 O -0.983653 -0.946549 6 O -0.902934 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727837 9 O -0.781766 -0.749972 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551199 13 O -0.612840 -0.594911 14 O -0.597573 -0.545199 15 O -0.556855 -0.514593 16 O -0.547883 -0.456043 17 O -0.527908 -0.491691 18 O -0.518986 -0.510551 19 O -0.504748 -0.471610 20 O -0.494082 -0.420180 21 O -0.472678 -0.400290 22 O -0.466958 -0.399059 23 O -0.452832 -0.421821 24 O -0.433211 -0.421770 25 O -0.409316 -0.345895 26 O -0.397336 -0.289717 27 O -0.387827 -0.366196 28 O -0.359942 -0.363843 29 O -0.321812 -0.279243 30 V -0.009069 -0.213046 31 V -0.001551 -0.249589 32 V 0.017744 -0.190475 33 V 0.034634 -0.195781 34 V 0.041524 -0.142048 35 V 0.063436 -0.236780 36 V 0.113919 -0.216595 37 V 0.116394 -0.147274 38 V 0.127108 -0.230150 39 V 0.135547 -0.201909 40 V 0.136105 -0.215297 41 V 0.148377 -0.241372 42 V 0.183348 -0.238106 43 V 0.188897 -0.256780 44 V 0.201564 -0.211824 45 V 0.202719 -0.185706 46 V 0.203933 -0.171147 47 V 0.204267 -0.195834 48 V 0.206967 -0.171007 49 V 0.209755 -0.162851 50 V 0.211860 -0.216275 51 V 0.213563 -0.224542 52 V 0.221276 -0.246531 53 V 0.223958 -0.241738 54 V 0.228131 -0.129269 55 V 0.232126 -0.121849 56 V 0.235230 -0.247622 57 V 0.267517 -0.036189 Total kinetic energy from orbitals=-3.453726024122D+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 0.000051595 0.000073289 -0.000034784 2 6 -0.000049181 0.000051158 -0.000033057 3 6 0.000092433 0.000109175 -0.000090763 4 6 0.000095291 0.000227684 0.000067216 5 6 -0.000000380 0.000053391 -0.000031978 6 6 0.000049094 0.000065007 -0.000012836 7 1 -0.000001617 -0.000000387 0.000010875 8 1 0.000006550 0.000019033 -0.000004766 9 1 -0.000009666 0.000010277 -0.000000103 10 6 -0.000051823 -0.000031910 0.000111067 11 6 0.000103319 -0.000252185 0.000107801 12 1 -0.000000668 0.000004688 -0.000003861 13 1 0.000012049 0.000014211 -0.000013157 14 1 0.000000020 -0.000034326 0.000021513 15 8 -0.000065436 -0.000058193 0.000045440 16 8 -0.000088403 -0.000265382 -0.000146509 17 16 -0.000145382 0.000098732 0.000005162 18 1 0.000025938 -0.000043571 -0.000007439 19 1 -0.000023734 -0.000040691 0.000010179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265382 RMS 0.000080608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339387 RMS 0.000100884 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32770 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70509658D-05 EMin= 8.59049962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00602921 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88488 0.00004 0.00000 0.00014 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72939 0.00002 0.00000 -0.00013 -0.00012 2.72926 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R10 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R12 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R16 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R17 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R18 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R19 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A2 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89749 -0.00014 0.00000 -0.00075 -0.00075 1.89674 A5 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A6 1.86500 -0.00012 0.00000 -0.00037 -0.00037 1.86463 A7 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A8 1.89062 0.00027 0.00000 0.00153 0.00153 1.89215 A9 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A10 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A11 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A12 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A13 1.96167 -0.00001 0.00000 -0.00006 -0.00007 1.96160 A14 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A15 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A16 1.92823 -0.00016 0.00000 -0.00227 -0.00227 1.92596 A17 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80781 0.00030 0.00000 0.00347 0.00347 1.81128 A19 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A20 1.83005 -0.00013 0.00000 -0.00087 -0.00087 1.82919 A21 1.92215 0.00001 0.00000 0.00031 0.00031 1.92246 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A26 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A28 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A29 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A32 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A33 1.86503 0.00034 0.00000 0.00240 0.00240 1.86743 A34 1.94585 -0.00015 0.00000 -0.00081 -0.00081 1.94503 D1 0.92732 0.00011 0.00000 0.00135 0.00135 0.92867 D2 -3.09673 0.00001 0.00000 0.00058 0.00058 -3.09615 D3 -1.10971 -0.00008 0.00000 0.00013 0.00013 -1.10958 D4 -2.23871 0.00010 0.00000 0.00079 0.00078 -2.23793 D5 0.02042 0.00000 0.00000 0.00001 0.00001 0.02043 D6 2.00744 -0.00009 0.00000 -0.00043 -0.00043 2.00701 D7 -0.03333 -0.00002 0.00000 -0.00137 -0.00137 -0.03470 D8 3.11322 -0.00001 0.00000 -0.00035 -0.00035 3.11287 D9 3.13467 -0.00001 0.00000 -0.00076 -0.00076 3.13391 D10 -0.00197 0.00000 0.00000 0.00026 0.00026 -0.00170 D11 -0.89184 -0.00004 0.00000 0.00266 0.00266 -0.88917 D12 2.25423 -0.00008 0.00000 -0.00311 -0.00311 2.25112 D13 3.12860 0.00004 0.00000 0.00339 0.00339 3.13199 D14 -0.00852 0.00000 0.00000 -0.00238 -0.00238 -0.01090 D15 1.12871 -0.00011 0.00000 0.00265 0.00265 1.13136 D16 -2.00840 -0.00015 0.00000 -0.00313 -0.00313 -2.01153 D17 1.03901 0.00006 0.00000 0.00070 0.00070 1.03971 D18 -1.00256 0.00014 0.00000 0.00099 0.00100 -1.00157 D19 -3.12565 0.00002 0.00000 0.00043 0.00043 -3.12522 D20 0.02203 -0.00007 0.00000 -0.00551 -0.00551 0.01651 D21 -3.09612 -0.00011 0.00000 -0.01306 -0.01306 -3.10918 D22 -3.12423 -0.00003 0.00000 0.00051 0.00051 -3.12372 D23 0.04081 -0.00007 0.00000 -0.00704 -0.00704 0.03377 D24 0.00789 0.00002 0.00000 0.00310 0.00310 0.01099 D25 3.13689 0.00004 0.00000 0.00366 0.00366 3.14054 D26 -3.12861 -0.00003 0.00000 -0.00347 -0.00347 -3.13208 D27 0.00038 -0.00001 0.00000 -0.00292 -0.00292 -0.00253 D28 0.85597 0.00014 0.00000 0.00532 0.00531 0.86129 D29 3.10768 0.00002 0.00000 0.00301 0.00301 3.11068 D30 -1.09571 0.00021 0.00000 0.00551 0.00551 -1.09020 D31 -2.30841 0.00017 0.00000 0.01265 0.01264 -2.29576 D32 -0.05671 0.00006 0.00000 0.01034 0.01034 -0.04637 D33 2.02309 0.00024 0.00000 0.01284 0.01284 2.03593 D34 0.00384 0.00000 0.00000 0.00328 0.00328 0.00712 D35 3.12585 0.00005 0.00000 0.00498 0.00498 3.13084 D36 -3.11203 -0.00005 0.00000 -0.00500 -0.00500 -3.11702 D37 0.00999 0.00000 0.00000 -0.00329 -0.00329 0.00669 D38 -0.88118 -0.00012 0.00000 -0.00147 -0.00147 -0.88265 D39 2.25580 -0.00013 0.00000 -0.00242 -0.00242 2.25337 D40 -3.12404 0.00003 0.00000 0.00077 0.00077 -3.12327 D41 0.01294 0.00003 0.00000 -0.00019 -0.00019 0.01275 D42 1.05613 0.00008 0.00000 0.00111 0.00111 1.05724 D43 -2.09008 0.00008 0.00000 0.00016 0.00016 -2.08992 D44 1.08266 -0.00014 0.00000 -0.00162 -0.00163 1.08103 D45 -0.92400 -0.00005 0.00000 -0.00139 -0.00140 -0.92540 D46 -0.93978 -0.00003 0.00000 -0.00020 -0.00020 -0.93998 D47 -2.94644 0.00007 0.00000 0.00003 0.00003 -2.94641 D48 -3.08645 0.00000 0.00000 0.00047 0.00047 -3.08598 D49 1.19008 0.00010 0.00000 0.00069 0.00069 1.19077 D50 -0.05809 -0.00001 0.00000 -0.00058 -0.00058 -0.05867 D51 1.88262 0.00029 0.00000 0.00185 0.00185 1.88446 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018355 0.001800 NO RMS Displacement 0.006029 0.001200 NO Predicted change in Energy=-8.535357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462132 -1.977249 0.594877 2 6 0 0.676680 -1.240192 -0.710390 3 6 0 1.432238 0.054724 -0.422105 4 6 0 0.800446 0.846823 0.662506 5 6 0 -0.422357 0.168817 1.232455 6 6 0 -0.119104 -1.253967 1.565359 7 1 0 2.960793 -0.202925 -1.883945 8 1 0 0.754990 -3.013827 0.665349 9 1 0 1.115102 -1.853852 -1.522631 10 6 0 2.533022 0.396251 -1.092376 11 6 0 1.230394 2.035320 1.093439 12 1 0 -0.882800 0.734737 2.061659 13 1 0 -0.372236 -1.622063 2.552048 14 1 0 2.090541 2.542637 0.680314 15 8 0 -0.631751 -0.901270 -1.219349 16 8 0 -1.723822 1.428114 -0.761827 17 16 0 -1.605640 0.079290 -0.226266 18 1 0 0.746922 2.597001 1.878949 19 1 0 3.084383 1.308503 -0.906481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514268 0.000000 3 C 2.470683 1.526690 0.000000 4 C 2.845068 2.501159 1.484239 0.000000 5 C 2.407161 2.639666 2.487994 1.509895 0.000000 6 C 1.342686 2.410912 2.840660 2.464556 1.492348 7 H 3.941585 2.769535 2.130690 3.500498 4.614743 8 H 1.079457 2.246012 3.325241 3.860919 3.440491 9 H 2.219333 1.108389 2.225847 3.488192 3.747729 10 C 3.573362 2.503970 1.333278 2.506880 3.767072 11 C 4.115763 3.780130 2.502075 1.335322 2.496948 12 H 3.363801 3.743872 3.462788 2.191690 1.104469 13 H 2.157046 3.448124 3.861778 3.322793 2.225104 14 H 4.805037 4.271166 2.799715 2.130832 3.500648 15 O 2.376074 1.444264 2.410305 2.940816 2.683333 16 O 4.267966 3.589556 3.458660 2.956104 2.693845 17 S 3.029737 2.680372 3.044283 2.677362 1.880435 18 H 4.759591 4.629651 3.496811 2.132070 2.771506 19 H 4.463904 3.511600 2.129827 2.809135 4.262764 6 7 8 9 10 6 C 0.000000 7 H 4.742168 0.000000 8 H 2.161288 4.389264 0.000000 9 H 3.379173 2.502536 2.502494 0.000000 10 C 4.101286 1.081010 4.228431 2.694176 0.000000 11 C 3.586540 4.107169 5.089515 4.688579 3.026743 12 H 2.187347 5.587504 4.322473 4.851756 4.661582 13 H 1.083109 5.727222 2.601400 4.343836 5.078971 14 H 4.481076 3.856277 5.714736 5.013339 2.818722 15 O 2.853384 3.719643 3.152465 2.012681 3.422787 16 O 3.896726 5.085770 5.283198 4.405634 4.392576 17 S 2.682775 4.866195 3.991857 3.580507 4.240181 18 H 3.959583 5.186539 5.740582 5.613947 4.106364 19 H 4.789423 1.804197 5.155507 3.776003 1.082016 11 12 13 14 15 11 C 0.000000 12 H 2.663561 0.000000 13 H 4.251167 2.460826 0.000000 14 H 1.080692 3.743978 5.187811 0.000000 15 O 4.176139 3.674855 3.848419 4.783313 0.000000 16 O 3.540919 3.026576 4.702354 4.227446 2.613039 17 S 3.689277 2.487309 3.483520 4.533400 1.701814 18 H 1.079934 2.481411 4.416569 1.801387 4.872175 19 H 2.822272 4.987745 5.700689 2.242482 4.334817 16 17 18 19 16 O 0.000000 17 S 1.456063 0.000000 18 H 3.800601 4.037988 0.000000 19 H 4.811867 4.895914 3.857794 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 0.160251 -1.913952 0.853795 2 6 0 0.477876 -1.396858 -0.533553 3 6 0 1.381991 -0.173495 -0.404153 4 6 0 0.838820 0.831520 0.543410 5 6 0 -0.463860 0.389826 1.166075 6 6 0 -0.339801 -0.998512 1.699208 7 1 0 2.884563 -0.812312 -1.773105 8 1 0 0.323996 -2.957974 1.073870 9 1 0 0.847700 -2.165492 -1.241337 10 6 0 2.523786 -0.062064 -1.083504 11 6 0 1.405178 2.008863 0.819429 12 1 0 -0.861543 1.116511 1.896573 13 1 0 -0.647169 -1.192720 2.719470 14 1 0 2.325350 2.347736 0.365179 15 8 0 -0.773661 -0.979078 -1.120932 16 8 0 -1.579425 1.504490 -1.017921 17 16 0 -1.632384 0.239116 -0.299489 18 1 0 0.984625 2.728027 1.506594 19 1 0 3.179858 0.795113 -1.008832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590180 1.1216436 0.9667213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8244301690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002505 -0.002422 0.001611 Ang= 0.44 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) = -0.323536481634E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 -0.000032153 -0.000036424 0.000047043 2 6 -0.000061447 0.000082455 -0.000117421 3 6 0.000009406 -0.000115352 0.000072760 4 6 -0.000048886 0.000001718 0.000073449 5 6 -0.000141063 0.000211126 -0.000241469 6 6 0.000094515 -0.000114611 0.000000051 7 1 -0.000010627 0.000010656 -0.000026194 8 1 0.000008831 0.000000390 0.000005778 9 1 0.000004665 0.000010204 -0.000019872 10 6 0.000035564 0.000003135 -0.000018094 11 6 0.000118705 -0.000050111 0.000150461 12 1 -0.000053625 0.000039819 -0.000082951 13 1 0.000001038 -0.000010352 -0.000008027 14 1 -0.000017438 0.000018134 -0.000017325 15 8 0.000072170 -0.000002294 0.000020057 16 8 0.000045534 -0.000237411 -0.000011028 17 16 0.000007716 0.000154403 0.000230637 18 1 -0.000014500 0.000013846 -0.000029279 19 1 -0.000018404 0.000020667 -0.000028574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241469 RMS 0.000083688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219564 RMS 0.000049690 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= -1.06D-05 DEPred=-8.54D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3536D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07710 0.08236 0.10416 0.11294 0.12087 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22691 Eigenvalues --- 0.24997 0.25029 0.28306 0.28584 0.29781 Eigenvalues --- 0.31332 0.32102 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58391 0.59006 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.66795089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31793 -0.31793 Iteration 1 RMS(Cart)= 0.00487576 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R4 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R9 2.85329 -0.00004 0.00004 -0.00023 -0.00019 2.85310 R10 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R11 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R16 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R17 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R18 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R19 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A2 2.07744 0.00001 -0.00003 0.00007 0.00003 2.07747 A3 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89674 -0.00003 -0.00024 0.00006 -0.00018 1.89656 A5 2.00229 0.00002 0.00000 0.00032 0.00032 2.00261 A6 1.86463 -0.00005 -0.00012 -0.00035 -0.00046 1.86417 A7 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A8 1.89215 0.00006 0.00049 0.00008 0.00056 1.89272 A9 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A10 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19206 A13 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92596 -0.00007 -0.00072 -0.00111 -0.00183 1.92413 A17 1.97244 -0.00002 -0.00002 0.00000 -0.00002 1.97243 A18 1.81128 0.00013 0.00110 0.00155 0.00265 1.81393 A19 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A20 1.82919 -0.00006 -0.00028 -0.00017 -0.00044 1.82874 A21 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92160 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A26 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A27 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A28 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A29 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A32 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.86743 0.00006 0.00076 0.00036 0.00113 1.86855 A34 1.94503 -0.00010 -0.00026 -0.00115 -0.00141 1.94363 D1 0.92867 0.00003 0.00043 0.00024 0.00067 0.92935 D2 -3.09615 0.00001 0.00018 0.00050 0.00069 -3.09546 D3 -1.10958 -0.00001 0.00004 0.00031 0.00035 -1.10923 D4 -2.23793 0.00002 0.00025 0.00000 0.00025 -2.23768 D5 0.02043 0.00000 0.00000 0.00026 0.00026 0.02069 D6 2.00701 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D7 -0.03470 0.00000 -0.00044 -0.00067 -0.00111 -0.03581 D8 3.11287 -0.00001 -0.00011 -0.00051 -0.00062 3.11225 D9 3.13391 0.00001 -0.00024 -0.00040 -0.00065 3.13326 D10 -0.00170 -0.00001 0.00008 -0.00025 -0.00016 -0.00186 D11 -0.88917 -0.00003 0.00085 0.00215 0.00300 -0.88618 D12 2.25112 0.00001 -0.00099 0.00450 0.00351 2.25463 D13 3.13199 -0.00002 0.00108 0.00169 0.00277 3.13476 D14 -0.01090 0.00002 -0.00076 0.00404 0.00328 -0.00762 D15 1.13136 -0.00006 0.00084 0.00182 0.00266 1.13402 D16 -2.01153 -0.00003 -0.00099 0.00416 0.00317 -2.00836 D17 1.03971 0.00002 0.00022 0.00084 0.00107 1.04078 D18 -1.00157 0.00005 0.00032 0.00091 0.00123 -1.00034 D19 -3.12522 0.00002 0.00014 0.00099 0.00113 -3.12409 D20 0.01651 -0.00005 -0.00175 -0.00377 -0.00552 0.01099 D21 -3.10918 -0.00003 -0.00415 -0.00458 -0.00874 -3.11791 D22 -3.12372 -0.00008 0.00016 -0.00622 -0.00606 -3.12978 D23 0.03377 -0.00006 -0.00224 -0.00703 -0.00927 0.02450 D24 0.01099 0.00000 0.00099 -0.00024 0.00075 0.01174 D25 3.14054 -0.00005 0.00116 -0.00286 -0.00170 3.13884 D26 -3.13208 0.00004 -0.00110 0.00243 0.00133 -3.13075 D27 -0.00253 -0.00001 -0.00093 -0.00019 -0.00112 -0.00365 D28 0.86129 0.00005 0.00169 0.00320 0.00489 0.86617 D29 3.11068 0.00007 0.00096 0.00326 0.00422 3.11490 D30 -1.09020 0.00009 0.00175 0.00308 0.00483 -1.08537 D31 -2.29576 0.00003 0.00402 0.00399 0.00801 -2.28776 D32 -0.04637 0.00005 0.00329 0.00405 0.00734 -0.03903 D33 2.03593 0.00007 0.00408 0.00387 0.00796 2.04389 D34 0.00712 0.00001 0.00104 0.00166 0.00271 0.00983 D35 3.13084 -0.00004 0.00158 -0.00094 0.00065 3.13148 D36 -3.11702 0.00004 -0.00159 0.00077 -0.00082 -3.11784 D37 0.00669 -0.00002 -0.00105 -0.00183 -0.00288 0.00382 D38 -0.88265 -0.00005 -0.00047 -0.00079 -0.00126 -0.88391 D39 2.25337 -0.00004 -0.00077 -0.00094 -0.00171 2.25166 D40 -3.12327 -0.00002 0.00024 -0.00045 -0.00020 -3.12347 D41 0.01275 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D42 1.05724 0.00003 0.00035 0.00043 0.00078 1.05802 D43 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D44 1.08103 -0.00006 -0.00052 -0.00025 -0.00077 1.08026 D45 -0.92540 0.00002 -0.00044 0.00080 0.00035 -0.92504 D46 -0.93998 -0.00002 -0.00006 0.00041 0.00035 -0.93963 D47 -2.94641 0.00007 0.00001 0.00146 0.00147 -2.94494 D48 -3.08598 -0.00003 0.00015 0.00016 0.00030 -3.08568 D49 1.19077 0.00005 0.00022 0.00121 0.00143 1.19220 D50 -0.05867 0.00003 -0.00018 -0.00088 -0.00106 -0.05973 D51 1.88446 0.00007 0.00059 -0.00069 -0.00011 1.88436 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015769 0.001800 NO RMS Displacement 0.004876 0.001200 NO Predicted change in Energy=-2.662803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462997 -1.975855 0.597078 2 6 0 0.677446 -1.240785 -0.709486 3 6 0 1.431422 0.055423 -0.422807 4 6 0 0.800589 0.846900 0.662984 5 6 0 -0.424332 0.170614 1.230157 6 6 0 -0.120315 -1.251689 1.565699 7 1 0 2.956486 -0.199327 -1.888858 8 1 0 0.757169 -3.011916 0.669629 9 1 0 1.116968 -1.855116 -1.520650 10 6 0 2.530031 0.398789 -1.095759 11 6 0 1.235072 2.031793 1.099287 12 1 0 -0.886687 0.737891 2.057311 13 1 0 -0.374170 -1.618534 2.552652 14 1 0 2.097312 2.537566 0.688659 15 8 0 -0.631175 -0.904947 -1.219345 16 8 0 -1.724684 1.423626 -0.769649 17 16 0 -1.606182 0.077073 -0.228982 18 1 0 0.752515 2.592709 1.885866 19 1 0 3.079473 1.312660 -0.912202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514406 0.000000 3 C 2.470649 1.526703 0.000000 4 C 2.843635 2.501453 1.484361 0.000000 5 C 2.407378 2.639730 2.487846 1.509794 0.000000 6 C 1.342719 2.411017 2.840878 2.463135 1.492636 7 H 3.943782 2.769401 2.130733 3.500626 4.614655 8 H 1.079455 2.246156 3.325148 3.859066 3.440731 9 H 2.219691 1.108408 2.225826 3.488444 3.747815 10 C 3.574529 2.503894 1.333306 2.506980 3.766989 11 C 4.112122 3.780525 2.502271 1.335330 2.496945 12 H 3.364275 3.743906 3.462712 2.191559 1.104428 13 H 2.157034 3.448207 3.862079 3.321034 2.225434 14 H 4.801077 4.271623 2.799964 2.130845 3.500625 15 O 2.375595 1.444033 2.410621 2.943141 2.683220 16 O 4.267360 3.587887 3.457352 2.960076 2.694472 17 S 3.029586 2.680036 3.043859 2.679698 1.880054 18 H 4.755688 4.630029 3.496956 2.132041 2.771546 19 H 4.465221 3.511539 2.129841 2.809173 4.262700 6 7 8 9 10 6 C 0.000000 7 H 4.744274 0.000000 8 H 2.161323 4.392438 0.000000 9 H 3.379429 2.502207 2.502991 0.000000 10 C 4.102654 1.081024 4.229958 2.693950 0.000000 11 C 3.582718 4.107332 5.084486 4.688931 3.026854 12 H 2.188022 5.587541 4.323075 4.851816 4.661631 13 H 1.083095 5.730134 2.601388 4.344106 5.080834 14 H 4.477223 3.856469 5.709037 5.013758 2.818822 15 O 2.852661 3.717185 3.151990 2.012365 3.421729 16 O 3.896815 5.079366 5.282532 4.403309 4.388534 17 S 2.682218 4.863078 3.991840 3.580127 4.238285 18 H 3.955216 5.186665 5.735075 5.614296 4.106450 19 H 4.791087 1.804186 5.157251 3.775770 1.082007 11 12 13 14 15 11 C 0.000000 12 H 2.663429 0.000000 13 H 4.245799 2.461863 0.000000 14 H 1.080686 3.743834 5.182264 0.000000 15 O 4.181312 3.674327 3.847495 4.789156 0.000000 16 O 3.552878 3.027239 4.702798 4.239714 2.611559 17 S 3.695666 2.486260 3.482876 4.540040 1.701711 18 H 1.079905 2.481275 4.410055 1.801341 4.877554 19 H 2.822243 4.987864 5.703048 2.242273 4.333708 16 17 18 19 16 O 0.000000 17 S 1.455874 0.000000 18 H 3.815105 4.045301 0.000000 19 H 4.807551 4.893754 3.857777 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 0.153733 -1.910877 0.859449 2 6 0 0.470137 -1.399926 -0.530602 3 6 0 1.379544 -0.179833 -0.407427 4 6 0 0.844913 0.829044 0.541080 5 6 0 -0.460303 0.396761 1.164795 6 6 0 -0.341305 -0.990545 1.702552 7 1 0 2.872184 -0.826109 -1.783790 8 1 0 0.313959 -2.954723 1.082913 9 1 0 0.835132 -2.172322 -1.236825 10 6 0 2.518249 -0.073809 -1.092857 11 6 0 1.422096 2.000544 0.819563 12 1 0 -0.854028 1.128030 1.892797 13 1 0 -0.647616 -1.180058 2.723998 14 1 0 2.344710 2.332423 0.365117 15 8 0 -0.781286 -0.979766 -1.115954 16 8 0 -1.575309 1.506414 -1.022809 17 16 0 -1.632444 0.245470 -0.297328 18 1 0 1.007863 2.722343 1.507758 19 1 0 3.177284 0.781563 -1.023927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589878 1.1201690 0.9672873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8108135943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001186 -0.001065 0.002375 Ang= 0.33 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) = -0.323570616260E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9991 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 -0.000071835 -0.000021741 0.000040880 2 6 0.000018136 0.000009275 -0.000001600 3 6 -0.000006307 -0.000047387 0.000050440 4 6 0.000043988 -0.000009815 0.000023360 5 6 -0.000130274 0.000044641 -0.000184813 6 6 0.000076189 -0.000089899 0.000002080 7 1 0.000019753 -0.000020130 0.000018489 8 1 0.000006091 0.000005675 0.000004573 9 1 0.000025511 -0.000007628 0.000012325 10 6 -0.000090002 0.000076309 -0.000104373 11 6 -0.000015246 0.000014676 -0.000022743 12 1 -0.000035119 0.000012744 -0.000020698 13 1 0.000001410 0.000007924 -0.000007392 14 1 0.000015574 -0.000010057 0.000020479 15 8 0.000062047 0.000001484 -0.000074165 16 8 0.000044581 -0.000041317 -0.000003940 17 16 0.000009025 0.000077787 0.000226359 18 1 0.000007359 -0.000001601 0.000005677 19 1 0.000019117 -0.000000939 0.000015061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226359 RMS 0.000056790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185378 RMS 0.000027089 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= -3.41D-06 DEPred=-2.66D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.3006D-02 Trust test= 1.28D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00380 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06999 Eigenvalues --- 0.07801 0.08419 0.10461 0.11243 0.12617 Eigenvalues --- 0.13507 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18470 0.20727 0.23249 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29798 Eigenvalues --- 0.31381 0.32231 0.32773 0.33206 0.34092 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58394 0.59005 Eigenvalues --- 0.92970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.60216871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39168 -0.39044 -0.00124 Iteration 1 RMS(Cart)= 0.00395262 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00003 0.00010 0.00012 0.00023 2.86204 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R6 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R11 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55279 -0.00019 -0.00028 -0.00072 -0.00100 3.55178 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R16 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A4 1.89656 0.00002 -0.00007 0.00051 0.00044 1.89700 A5 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A6 1.86417 0.00000 -0.00018 -0.00007 -0.00026 1.86391 A7 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89272 -0.00004 0.00022 -0.00055 -0.00032 1.89239 A9 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A12 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92413 -0.00001 -0.00072 -0.00044 -0.00116 1.92297 A17 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A18 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A20 1.82874 0.00002 -0.00017 0.00029 0.00011 1.82886 A21 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A26 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A29 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A32 1.69131 0.00001 0.00009 0.00012 0.00021 1.69152 A33 1.86855 -0.00003 0.00044 -0.00005 0.00040 1.86895 A34 1.94363 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 D1 0.92935 -0.00002 0.00027 -0.00043 -0.00016 0.92918 D2 -3.09546 -0.00001 0.00027 -0.00022 0.00005 -3.09541 D3 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D4 -2.23768 -0.00001 0.00010 -0.00017 -0.00008 -2.23776 D5 0.02069 0.00000 0.00010 0.00003 0.00014 0.02083 D6 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D7 -0.03581 0.00002 -0.00044 -0.00012 -0.00056 -0.03637 D8 3.11225 0.00001 -0.00024 0.00007 -0.00017 3.11207 D9 3.13326 0.00000 -0.00025 -0.00040 -0.00065 3.13261 D10 -0.00186 0.00000 -0.00006 -0.00020 -0.00027 -0.00213 D11 -0.88618 0.00002 0.00118 0.00203 0.00321 -0.88296 D12 2.25463 0.00003 0.00137 0.00316 0.00453 2.25916 D13 3.13476 0.00001 0.00109 0.00186 0.00295 3.13771 D14 -0.00762 0.00002 0.00128 0.00298 0.00426 -0.00336 D15 1.13402 0.00002 0.00104 0.00193 0.00297 1.13700 D16 -2.00836 0.00003 0.00124 0.00305 0.00429 -2.00407 D17 1.04078 0.00000 0.00042 0.00056 0.00098 1.04176 D18 -1.00034 -0.00002 0.00048 0.00027 0.00076 -0.99958 D19 -3.12409 0.00000 0.00044 0.00050 0.00094 -3.12314 D20 0.01099 -0.00003 -0.00217 -0.00276 -0.00493 0.00606 D21 -3.11791 -0.00002 -0.00344 -0.00284 -0.00628 -3.12419 D22 -3.12978 -0.00004 -0.00237 -0.00393 -0.00630 -3.13608 D23 0.02450 -0.00003 -0.00364 -0.00401 -0.00765 0.01685 D24 0.01174 -0.00003 0.00030 -0.00209 -0.00179 0.00995 D25 3.13884 0.00001 -0.00066 0.00044 -0.00022 3.13862 D26 -3.13075 -0.00002 0.00052 -0.00081 -0.00029 -3.13104 D27 -0.00365 0.00002 -0.00044 0.00172 0.00128 -0.00237 D28 0.86617 0.00001 0.00192 0.00209 0.00401 0.87019 D29 3.11490 0.00002 0.00166 0.00179 0.00344 3.11834 D30 -1.08537 -0.00001 0.00190 0.00174 0.00364 -1.08173 D31 -2.28776 0.00000 0.00315 0.00217 0.00532 -2.28243 D32 -0.03903 0.00001 0.00289 0.00186 0.00475 -0.03428 D33 2.04389 -0.00002 0.00313 0.00181 0.00495 2.04883 D34 0.00983 -0.00003 0.00106 -0.00129 -0.00022 0.00960 D35 3.13148 0.00000 0.00026 0.00068 0.00094 3.13242 D36 -3.11784 -0.00002 -0.00033 -0.00137 -0.00170 -3.11954 D37 0.00382 0.00001 -0.00113 0.00059 -0.00054 0.00328 D38 -0.88391 -0.00001 -0.00049 -0.00047 -0.00096 -0.88487 D39 2.25166 0.00000 -0.00067 -0.00064 -0.00132 2.25035 D40 -3.12347 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D41 0.01210 0.00000 -0.00026 -0.00036 -0.00062 0.01148 D42 1.05802 0.00001 0.00031 -0.00002 0.00029 1.05832 D43 -2.08959 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D44 1.08026 0.00000 -0.00030 0.00025 -0.00006 1.08020 D45 -0.92504 0.00003 0.00014 0.00080 0.00093 -0.92411 D46 -0.93963 0.00000 0.00014 0.00044 0.00058 -0.93905 D47 -2.94494 0.00003 0.00058 0.00099 0.00157 -2.94336 D48 -3.08568 -0.00001 0.00012 0.00042 0.00054 -3.08514 D49 1.19220 0.00002 0.00056 0.00097 0.00153 1.19373 D50 -0.05973 0.00002 -0.00042 -0.00071 -0.00113 -0.06086 D51 1.88436 -0.00001 -0.00004 -0.00086 -0.00090 1.88345 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012456 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-9.860893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463321 -1.975195 0.599098 2 6 0 0.678387 -1.241626 -0.708347 3 6 0 1.430691 0.055914 -0.423308 4 6 0 0.800763 0.846687 0.663513 5 6 0 -0.425845 0.171631 1.228463 6 6 0 -0.121564 -1.250295 1.566147 7 1 0 2.952659 -0.196106 -1.893042 8 1 0 0.758429 -3.010857 0.673359 9 1 0 1.119213 -1.856680 -1.518273 10 6 0 2.526586 0.401654 -1.099452 11 6 0 1.238147 2.029199 1.103294 12 1 0 -0.889790 0.739851 2.054082 13 1 0 -0.376207 -1.616005 2.553288 14 1 0 2.102567 2.533325 0.695250 15 8 0 -0.630096 -0.907694 -1.219506 16 8 0 -1.722905 1.421224 -0.775428 17 16 0 -1.605840 0.076018 -0.231358 18 1 0 0.756657 2.589246 1.891123 19 1 0 3.074759 1.316582 -0.917316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514526 0.000000 3 C 2.471138 1.526702 0.000000 4 C 2.842715 2.501604 1.484355 0.000000 5 C 2.407400 2.639670 2.487663 1.509780 0.000000 6 C 1.342666 2.411083 2.841410 2.462269 1.492813 7 H 3.946229 2.769283 2.130732 3.500578 4.614468 8 H 1.079444 2.246263 3.325613 3.857788 3.440767 9 H 2.219797 1.108422 2.225755 3.488523 3.747774 10 C 3.576527 2.503831 1.333301 2.506903 3.766822 11 C 4.109712 3.780697 2.502287 1.335308 2.497017 12 H 3.364426 3.743854 3.462638 2.191589 1.104430 13 H 2.157008 3.448274 3.862683 3.319843 2.225594 14 H 4.798242 4.271841 2.800028 2.130833 3.500683 15 O 2.375382 1.443926 2.410253 2.944651 2.683135 16 O 4.266681 3.586289 3.454451 2.961342 2.694332 17 S 3.029613 2.679812 3.042658 2.680757 1.879523 18 H 4.752841 4.630221 3.496953 2.132015 2.771695 19 H 4.467092 3.511508 2.129856 2.809071 4.262571 6 7 8 9 10 6 C 0.000000 7 H 4.746383 0.000000 8 H 2.161258 4.395894 0.000000 9 H 3.379479 2.501896 2.503106 0.000000 10 C 4.104516 1.081036 4.232549 2.693730 0.000000 11 C 3.580242 4.107257 5.081057 4.689010 3.026726 12 H 2.188363 5.587505 4.323289 4.851782 4.661628 13 H 1.083067 5.733002 2.601373 4.344170 5.083273 14 H 4.474484 3.856385 5.704835 5.013863 2.818647 15 O 2.852340 3.714316 3.151862 2.012441 3.419569 16 O 3.896701 5.072053 5.281983 4.401603 4.382088 17 S 2.682015 4.859543 3.992127 3.580137 4.235159 18 H 3.952083 5.186571 5.730978 5.614418 4.106306 19 H 4.793008 1.804210 5.159686 3.775566 1.082016 11 12 13 14 15 11 C 0.000000 12 H 2.663556 0.000000 13 H 4.242185 2.462322 0.000000 14 H 1.080678 3.743951 5.178182 0.000000 15 O 4.184623 3.673993 3.847095 4.793157 0.000000 16 O 3.559081 3.027288 4.703053 4.246634 2.610612 17 S 3.699253 2.485284 3.482699 4.544144 1.701823 18 H 1.079889 2.481452 4.405222 1.801309 4.881362 19 H 2.822027 4.987932 5.705640 2.241873 4.331821 16 17 18 19 16 O 0.000000 17 S 1.455780 0.000000 18 H 3.824003 4.050017 0.000000 19 H 4.800902 4.890556 3.857539 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 0.146595 -1.909812 0.862504 2 6 0 0.463841 -1.402445 -0.528798 3 6 0 1.377419 -0.185123 -0.409126 4 6 0 0.849408 0.825813 0.540886 5 6 0 -0.458395 0.400730 1.164097 6 6 0 -0.344615 -0.986273 1.704253 7 1 0 2.862590 -0.836024 -1.791374 8 1 0 0.303396 -2.953778 1.087779 9 1 0 0.825597 -2.177421 -1.233884 10 6 0 2.513304 -0.082231 -1.099684 11 6 0 1.434773 1.992584 0.822029 12 1 0 -0.849288 1.134926 1.890681 13 1 0 -0.651032 -1.172813 2.726185 14 1 0 2.360186 2.318623 0.369066 15 8 0 -0.786572 -0.978935 -1.113630 16 8 0 -1.568505 1.510277 -1.025878 17 16 0 -1.631601 0.251840 -0.296734 18 1 0 1.025655 2.715663 1.511913 19 1 0 3.175160 0.771191 -1.033526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584571 1.1196931 0.9681543 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8158329197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000414 -0.000468 0.002132 Ang= 0.25 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) = -0.323582898486E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 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 -0.000020554 -0.000013134 -0.000027455 2 6 0.000035974 -0.000028024 0.000053450 3 6 -0.000015533 -0.000027400 0.000015196 4 6 0.000027965 0.000011213 -0.000021737 5 6 -0.000092358 -0.000026920 -0.000078114 6 6 0.000032479 -0.000028004 0.000037878 7 1 -0.000003617 0.000000475 -0.000007610 8 1 -0.000001795 -0.000002356 -0.000005732 9 1 0.000017722 -0.000011736 0.000024679 10 6 0.000006008 0.000013062 -0.000021504 11 6 0.000008472 0.000001739 0.000017357 12 1 -0.000009315 0.000004017 0.000018873 13 1 -0.000003407 0.000010516 -0.000000060 14 1 -0.000000382 0.000003658 -0.000000995 15 8 0.000020330 -0.000018130 -0.000099080 16 8 0.000011993 0.000079398 -0.000014153 17 16 0.000002130 0.000001715 0.000131509 18 1 -0.000009487 0.000011643 -0.000008449 19 1 -0.000006627 0.000018266 -0.000014054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131509 RMS 0.000033954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086004 RMS 0.000021658 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= -1.23D-06 DEPred=-9.86D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9607D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11392 0.12934 Eigenvalues --- 0.14081 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18218 0.20717 0.22107 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31232 0.32368 0.32781 0.33252 0.33747 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51919 0.58388 0.59043 Eigenvalues --- 0.94217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.28917871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37392 -0.25261 -0.27591 0.15460 Iteration 1 RMS(Cart)= 0.00242869 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R4 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R5 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R16 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R17 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A5 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A7 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A8 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A9 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A10 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A14 2.18208 0.00001 0.00004 0.00004 0.00009 2.18216 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A21 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A26 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A29 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.86895 -0.00004 -0.00009 0.00008 -0.00001 1.86894 A34 1.94253 0.00001 -0.00045 0.00006 -0.00040 1.94213 D1 0.92918 -0.00002 -0.00019 -0.00033 -0.00052 0.92867 D2 -3.09541 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D3 -1.10910 0.00001 0.00007 -0.00019 -0.00013 -1.10923 D4 -2.23776 -0.00001 -0.00012 -0.00034 -0.00046 -2.23822 D5 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D6 2.00714 0.00002 0.00014 -0.00021 -0.00007 2.00707 D7 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03637 D8 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D9 3.13261 0.00001 -0.00020 0.00015 -0.00006 3.13256 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 -0.88296 0.00002 0.00115 0.00092 0.00208 -0.88089 D12 2.25916 0.00002 0.00260 0.00141 0.00401 2.26317 D13 3.13771 0.00001 0.00091 0.00109 0.00200 3.13971 D14 -0.00336 0.00002 0.00236 0.00158 0.00394 0.00058 D15 1.13700 0.00003 0.00102 0.00104 0.00206 1.13906 D16 -2.00407 0.00004 0.00247 0.00153 0.00400 -2.00007 D17 1.04176 -0.00001 0.00039 0.00026 0.00065 1.04240 D18 -0.99958 -0.00003 0.00028 -0.00002 0.00026 -0.99932 D19 -3.12314 -0.00001 0.00042 0.00005 0.00047 -3.12267 D20 0.00606 -0.00001 -0.00166 -0.00113 -0.00280 0.00326 D21 -3.12419 -0.00001 -0.00139 -0.00133 -0.00272 -3.12691 D22 -3.13608 -0.00002 -0.00317 -0.00165 -0.00482 -3.14090 D23 0.01685 -0.00002 -0.00290 -0.00184 -0.00474 0.01211 D24 0.00995 0.00000 -0.00106 -0.00008 -0.00113 0.00882 D25 3.13862 -0.00002 -0.00085 -0.00089 -0.00175 3.13688 D26 -3.13104 0.00001 0.00059 0.00048 0.00107 -3.12997 D27 -0.00237 -0.00001 0.00079 -0.00033 0.00046 -0.00191 D28 0.87019 -0.00001 0.00127 0.00084 0.00211 0.87230 D29 3.11834 -0.00001 0.00133 0.00033 0.00167 3.12001 D30 -1.08173 -0.00004 0.00109 0.00060 0.00170 -1.08004 D31 -2.28243 -0.00001 0.00101 0.00103 0.00204 -2.28039 D32 -0.03428 -0.00001 0.00107 0.00053 0.00159 -0.03269 D33 2.04883 -0.00004 0.00083 0.00079 0.00162 2.05046 D34 0.00960 0.00000 -0.00026 -0.00003 -0.00029 0.00932 D35 3.13242 -0.00001 -0.00034 -0.00020 -0.00054 3.13188 D36 -3.11954 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D37 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D38 -0.88487 0.00001 -0.00028 -0.00027 -0.00056 -0.88543 D39 2.25035 0.00001 -0.00033 -0.00019 -0.00051 2.24983 D40 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D41 0.01148 0.00000 -0.00028 0.00018 -0.00010 0.01138 D42 1.05832 -0.00001 0.00003 -0.00021 -0.00018 1.05814 D43 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D44 1.08020 0.00002 0.00014 0.00023 0.00037 1.08057 D45 -0.92411 0.00001 0.00061 0.00013 0.00074 -0.92337 D46 -0.93905 0.00001 0.00029 0.00029 0.00058 -0.93847 D47 -2.94336 0.00000 0.00076 0.00020 0.00096 -2.94241 D48 -3.08514 0.00000 0.00017 0.00034 0.00051 -3.08463 D49 1.19373 0.00000 0.00064 0.00024 0.00088 1.19461 D50 -0.06086 0.00000 -0.00046 -0.00035 -0.00081 -0.06167 D51 1.88345 -0.00003 -0.00064 -0.00023 -0.00086 1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007629 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-3.412231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463131 -1.975334 0.600422 2 6 0 0.679330 -1.242479 -0.707242 3 6 0 1.430754 0.055776 -0.423045 4 6 0 0.801224 0.846194 0.664277 5 6 0 -0.426519 0.171850 1.227791 6 6 0 -0.122560 -1.249958 1.566600 7 1 0 2.949784 -0.193657 -1.896270 8 1 0 0.758228 -3.010941 0.675452 9 1 0 1.121148 -1.858128 -1.516165 10 6 0 2.524476 0.403436 -1.101755 11 6 0 1.239676 2.027761 1.105526 12 1 0 -0.891312 0.740502 2.052692 13 1 0 -0.378123 -1.615031 2.553723 14 1 0 2.105007 2.531254 0.698637 15 8 0 -0.628760 -0.908959 -1.219785 16 8 0 -1.719974 1.421041 -0.778313 17 16 0 -1.604822 0.076160 -0.232971 18 1 0 0.758130 2.587741 1.893367 19 1 0 3.071115 1.319643 -0.921354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514531 0.000000 3 C 2.471677 1.526720 0.000000 4 C 2.842429 2.501695 1.484365 0.000000 5 C 2.407378 2.639618 2.487609 1.509848 0.000000 6 C 1.342648 2.411108 2.841904 2.461995 1.492890 7 H 3.948581 2.769256 2.130742 3.500572 4.614410 8 H 1.079442 2.246225 3.326221 3.857391 3.440765 9 H 2.219610 1.108415 2.225713 3.488559 3.747717 10 C 3.578421 2.503845 1.333320 2.506891 3.766801 11 C 4.108883 3.780819 2.502352 1.335306 2.497111 12 H 3.364427 3.743844 3.462675 2.191699 1.104473 13 H 2.157060 3.448317 3.863260 3.319411 2.225619 14 H 4.797368 4.272015 2.800139 2.130836 3.500774 15 O 2.375403 1.443965 2.409794 2.945354 2.683222 16 O 4.266407 3.585533 3.452137 2.961073 2.694060 17 S 3.029786 2.679756 3.041590 2.680870 1.879197 18 H 4.751881 4.630331 3.497003 2.132018 2.771807 19 H 4.469256 3.511545 2.129895 2.809054 4.262592 6 7 8 9 10 6 C 0.000000 7 H 4.748320 0.000000 8 H 2.161248 4.399291 0.000000 9 H 3.379368 2.501770 2.502774 0.000000 10 C 4.106170 1.081046 4.235100 2.693647 0.000000 11 C 3.579347 4.107304 5.079890 4.689078 3.026753 12 H 2.188424 5.587574 4.323321 4.851765 4.661734 13 H 1.083052 5.735652 2.601492 4.344065 5.085451 14 H 4.473588 3.856466 5.703532 5.013981 2.818683 15 O 2.852449 3.711505 3.151823 2.012695 3.417486 16 O 3.896741 5.065937 5.281798 4.401063 4.376699 17 S 2.682191 4.856316 3.992422 3.580359 4.232375 18 H 3.950990 5.186605 5.729621 5.614485 4.106327 19 H 4.795031 1.804234 5.162673 3.775500 1.082032 11 12 13 14 15 11 C 0.000000 12 H 2.663695 0.000000 13 H 4.240812 2.462302 0.000000 14 H 1.080677 3.744087 5.176771 0.000000 15 O 4.185983 3.674067 3.847170 4.794673 0.000000 16 O 3.560406 3.027277 4.703271 4.247874 2.610469 17 S 3.700202 2.484895 3.482898 4.545131 1.702046 18 H 1.079887 2.481599 4.403457 1.801291 4.882836 19 H 2.822027 4.988104 5.708389 2.241815 4.329527 16 17 18 19 16 O 0.000000 17 S 1.455803 0.000000 18 H 3.826234 4.051283 0.000000 19 H 4.794296 4.887178 3.857541 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 0.141353 -1.910372 0.862976 2 6 0 0.460471 -1.403879 -0.528222 3 6 0 1.376415 -0.188261 -0.409086 4 6 0 0.851634 0.823130 0.542246 5 6 0 -0.458070 0.401660 1.164082 6 6 0 -0.347961 -0.985628 1.704478 7 1 0 2.856929 -0.839702 -1.796084 8 1 0 0.295556 -2.954703 1.088341 9 1 0 0.820922 -2.179932 -1.232779 10 6 0 2.510452 -0.086052 -1.102812 11 6 0 1.440987 1.987379 0.825493 12 1 0 -0.847635 1.136857 1.890432 13 1 0 -0.655350 -1.171244 2.726270 14 1 0 2.367893 2.310746 0.373674 15 8 0 -0.788704 -0.977490 -1.113703 16 8 0 -1.562522 1.514141 -1.026930 17 16 0 -1.630451 0.256189 -0.297336 18 1 0 1.033871 2.711036 1.515953 19 1 0 3.173162 0.766853 -1.038299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576704 1.1198699 0.9688643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224537072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 0.000035 0.001295 Ang= -0.15 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) = -0.323587813626E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 0.000000184 0.000008153 -0.000031344 2 6 0.000036283 -0.000025374 0.000061721 3 6 -0.000018431 -0.000000488 -0.000014676 4 6 0.000009439 0.000011273 -0.000029423 5 6 -0.000019560 -0.000030705 -0.000000906 6 6 -0.000005227 0.000001514 0.000018320 7 1 0.000004636 -0.000006117 0.000005485 8 1 -0.000003347 -0.000006094 -0.000003833 9 1 0.000004002 -0.000004389 0.000011298 10 6 -0.000012592 0.000013637 -0.000017665 11 6 -0.000008775 -0.000000462 0.000002660 12 1 0.000006585 -0.000000025 0.000015218 13 1 0.000000897 0.000005200 0.000001458 14 1 0.000003636 -0.000000956 0.000002394 15 8 0.000003397 -0.000012395 -0.000047256 16 8 -0.000002422 0.000081447 -0.000011308 17 16 0.000002129 -0.000038609 0.000035835 18 1 -0.000002047 0.000003080 0.000000195 19 1 0.000001214 0.000001310 0.000001829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081447 RMS 0.000020302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079668 RMS 0.000013285 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= -4.92D-07 DEPred=-3.41D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01213 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03751 0.04961 0.05281 0.05393 0.06937 Eigenvalues --- 0.08022 0.08233 0.10620 0.11449 0.12229 Eigenvalues --- 0.13617 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20634 0.21732 Eigenvalues --- 0.25011 0.25048 0.28146 0.28690 0.29757 Eigenvalues --- 0.31310 0.32190 0.32782 0.33180 0.33622 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37609 0.51868 0.58404 0.59064 Eigenvalues --- 0.94159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.28021615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53658 -0.55088 -0.17418 0.23550 -0.04701 Iteration 1 RMS(Cart)= 0.00077431 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R16 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R17 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R18 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A4 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A5 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A6 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A9 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A16 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A26 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A34 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 D1 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D2 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D3 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D4 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D5 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D6 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D7 -0.03637 0.00001 0.00015 -0.00009 0.00006 -0.03631 D8 3.11203 0.00001 0.00008 -0.00002 0.00007 3.11210 D9 3.13256 0.00000 0.00007 0.00010 0.00016 3.13272 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D12 2.26317 0.00001 0.00128 0.00007 0.00135 2.26452 D13 3.13971 0.00001 0.00067 0.00006 0.00073 3.14044 D14 0.00058 0.00000 0.00132 -0.00007 0.00125 0.00183 D15 1.13906 0.00003 0.00069 0.00020 0.00088 1.13994 D16 -2.00007 0.00002 0.00134 0.00006 0.00140 -1.99867 D17 1.04240 0.00000 0.00017 0.00010 0.00027 1.04267 D18 -0.99932 -0.00002 -0.00005 0.00003 -0.00003 -0.99934 D19 -3.12267 0.00000 0.00005 0.00009 0.00014 -3.12253 D20 0.00326 0.00000 -0.00065 -0.00021 -0.00086 0.00241 D21 -3.12691 -0.00001 -0.00034 -0.00048 -0.00082 -3.12773 D22 -3.14090 0.00000 -0.00133 -0.00007 -0.00140 3.14089 D23 0.01211 0.00000 -0.00102 -0.00034 -0.00136 0.01075 D24 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D25 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D26 -3.12997 -0.00001 0.00016 -0.00023 -0.00007 -3.13004 D27 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D28 0.87230 -0.00001 0.00041 0.00006 0.00047 0.87277 D29 3.12001 -0.00001 0.00019 0.00011 0.00031 3.12031 D30 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D31 -2.28039 0.00000 0.00010 0.00033 0.00043 -2.27996 D32 -0.03269 0.00000 -0.00011 0.00038 0.00027 -0.03242 D33 2.05046 -0.00002 -0.00010 0.00036 0.00026 2.05072 D34 0.00932 0.00000 -0.00051 0.00030 -0.00021 0.00911 D35 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D36 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D37 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D38 -0.88543 0.00001 -0.00012 0.00011 0.00000 -0.88543 D39 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D40 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D41 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D42 1.05814 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D43 -2.08979 -0.00001 -0.00013 -0.00004 -0.00016 -2.08996 D44 1.08057 0.00002 0.00027 0.00009 0.00036 1.08093 D45 -0.92337 0.00000 0.00025 0.00003 0.00028 -0.92309 D46 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D47 -2.94241 -0.00001 0.00022 0.00002 0.00023 -2.94218 D48 -3.08463 0.00000 0.00023 0.00000 0.00023 -3.08441 D49 1.19461 -0.00001 0.00021 -0.00006 0.00015 1.19476 D50 -0.06167 0.00000 -0.00024 -0.00012 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00018 -0.00052 1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002791 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-7.358006D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463014 -1.975497 0.600835 2 6 0 0.679726 -1.242841 -0.706785 3 6 0 1.430728 0.055739 -0.423034 4 6 0 0.801312 0.846033 0.664440 5 6 0 -0.426643 0.171778 1.227697 6 6 0 -0.122904 -1.249999 1.566784 7 1 0 2.948991 -0.193019 -1.897164 8 1 0 0.757896 -3.011167 0.675990 9 1 0 1.121905 -1.858739 -1.515307 10 6 0 2.523715 0.404047 -1.102606 11 6 0 1.239900 2.027414 1.106049 12 1 0 -0.891532 0.740514 2.052521 13 1 0 -0.378797 -1.614885 2.553886 14 1 0 2.105449 2.530808 0.699493 15 8 0 -0.628175 -0.909281 -1.219952 16 8 0 -1.718497 1.421502 -0.778842 17 16 0 -1.604272 0.076452 -0.233538 18 1 0 0.758263 2.587347 1.893874 19 1 0 3.069854 1.320667 -0.922753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769241 2.130741 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863602 3.319454 2.225585 14 H 4.797303 4.272088 2.800230 2.130838 3.500787 15 O 2.375453 1.444024 2.409445 2.945419 2.683335 16 O 4.266392 3.585441 3.451019 2.960349 2.693863 17 S 3.029908 2.679766 3.040981 2.680570 1.879124 18 H 4.751702 4.630329 3.497044 2.132027 2.771781 19 H 4.470082 3.511542 2.129905 2.809046 4.262613 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400452 0.000000 9 H 3.379260 2.501736 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689096 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736525 2.601570 4.343949 5.086314 14 H 4.473506 3.856608 5.703503 5.014063 2.818798 15 O 2.852593 3.710494 3.151779 2.012830 3.416579 16 O 3.896768 5.063869 5.281819 4.401164 4.374517 17 S 2.682366 4.855149 3.992552 3.580494 4.231179 18 H 3.950781 5.186684 5.729451 5.614484 4.106399 19 H 4.795813 1.804253 5.163905 3.775480 1.082038 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 1.080679 3.744026 5.176584 0.000000 15 O 4.186187 3.674269 3.847326 4.794912 0.000000 16 O 3.559784 3.027248 4.703352 4.247187 2.610733 17 S 3.700009 2.484963 3.483123 4.544936 1.702189 18 H 1.079892 2.481489 4.403098 1.801291 4.883086 19 H 2.822103 4.988127 5.709437 2.241920 4.328558 16 17 18 19 16 O 0.000000 17 S 1.455872 0.000000 18 H 3.825827 4.051179 0.000000 19 H 4.791575 4.885750 3.857632 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 0.139616 -1.910894 0.862732 2 6 0 0.459721 -1.404293 -0.528134 3 6 0 1.376086 -0.189022 -0.408880 4 6 0 0.851958 0.822208 0.542979 5 6 0 -0.458297 0.401430 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855669 -0.840234 -1.796977 8 1 0 0.292877 -2.955436 1.087809 9 1 0 0.820062 -2.180528 -1.232528 10 6 0 2.509637 -0.086666 -1.103387 11 6 0 1.442157 1.985798 0.827167 12 1 0 -0.847545 1.136668 1.890729 13 1 0 -0.657328 -1.171669 2.725933 14 1 0 2.369534 2.308658 0.375943 15 8 0 -0.788904 -0.976903 -1.114206 16 8 0 -1.560086 1.515804 -1.026937 17 16 0 -1.629880 0.257547 -0.297910 18 1 0 1.035343 2.709403 1.517866 19 1 0 3.172470 0.766165 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572623 1.1201245 0.9691567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268250350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000128 0.000362 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) = -0.323588812739E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000001574 0.000006302 -0.000008010 2 6 0.000015807 -0.000003708 0.000016680 3 6 0.000002458 0.000003376 0.000001035 4 6 0.000008806 0.000005745 -0.000013579 5 6 0.000001778 -0.000008657 0.000015796 6 6 -0.000003609 0.000006981 0.000001653 7 1 -0.000000907 0.000000007 -0.000000057 8 1 -0.000000983 -0.000003427 0.000001089 9 1 0.000000800 -0.000001358 -0.000002751 10 6 0.000002564 -0.000000415 0.000005070 11 6 -0.000003885 -0.000002430 -0.000000996 12 1 0.000002389 -0.000000564 0.000000821 13 1 0.000000847 -0.000000527 -0.000000467 14 1 0.000000708 -0.000000667 0.000000237 15 8 -0.000019371 0.000001599 0.000000471 16 8 -0.000002783 0.000025834 -0.000002124 17 16 -0.000001272 -0.000027986 -0.000014239 18 1 0.000001486 -0.000001297 0.000001381 19 1 -0.000003261 0.000001191 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027986 RMS 0.000007846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024882 RMS 0.000003965 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= -9.99D-08 DEPred=-7.36D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01227 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03854 0.04961 0.05279 0.05323 0.07017 Eigenvalues --- 0.07158 0.08247 0.10002 0.11240 0.11812 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20684 0.22400 Eigenvalues --- 0.24955 0.25056 0.28109 0.28694 0.29818 Eigenvalues --- 0.31376 0.31939 0.32793 0.33195 0.33904 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37632 0.51679 0.58427 0.59214 Eigenvalues --- 0.91267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11809645D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09861 -0.09130 -0.03497 0.03164 -0.00398 Iteration 1 RMS(Cart)= 0.00008246 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A19 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A34 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 D1 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D2 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D3 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D4 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D5 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D6 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D9 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D12 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D13 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D14 0.00183 0.00000 0.00005 0.00006 0.00010 0.00194 D15 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D16 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D17 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D18 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99936 D19 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D20 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00238 D21 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D22 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D23 0.01075 0.00000 0.00001 -0.00018 -0.00018 0.01058 D24 0.00816 0.00000 -0.00002 -0.00003 -0.00005 0.00810 D25 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D26 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D27 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D28 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D29 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D30 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D31 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D32 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D33 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D34 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D35 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D36 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D37 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D38 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D39 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D40 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D41 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D42 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D43 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D44 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D45 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D46 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D47 -2.94218 0.00000 -0.00001 -0.00004 -0.00004 -2.94222 D48 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D49 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88208 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.125635D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,15) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,19) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0799 -DE/DX = 0.0 ! ! R19 R(15,17) 1.7022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.7968 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,15) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.3897 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4198 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.6087 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(2,15,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(5,17,15) 96.9288 -DE/DX = 0.0 ! ! A33 A(5,17,16) 107.0713 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3834 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2675 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7474 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.105 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -114.5155 -DE/DX = 0.0 ! ! D17 D(1,2,15,17) 59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,15,17) -57.258 -DE/DX = 0.0 ! ! D19 D(9,2,15,17) -178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2058 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.9597 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) 179.7087 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3383 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) -0.097 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6321 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8573 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 117.4974 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 179.431 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -178.7576 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 0.1517 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9054 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,15) 61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,17,16) -52.889 -DE/DX = 0.0 ! ! D46 D(6,5,17,15) -53.7527 -DE/DX = 0.0 ! ! D47 D(6,5,17,16) -168.5743 -DE/DX = 0.0 ! ! D48 D(12,5,17,15) -176.7235 -DE/DX = 0.0 ! ! D49 D(12,5,17,16) 68.4549 -DE/DX = 0.0 ! ! D50 D(2,15,17,5) -3.554 -DE/DX = 0.0 ! ! D51 D(2,15,17,16) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463014 -1.975497 0.600835 2 6 0 0.679726 -1.242841 -0.706785 3 6 0 1.430728 0.055739 -0.423034 4 6 0 0.801312 0.846033 0.664440 5 6 0 -0.426643 0.171778 1.227697 6 6 0 -0.122904 -1.249999 1.566784 7 1 0 2.948991 -0.193019 -1.897164 8 1 0 0.757896 -3.011167 0.675990 9 1 0 1.121905 -1.858739 -1.515307 10 6 0 2.523715 0.404047 -1.102606 11 6 0 1.239900 2.027414 1.106049 12 1 0 -0.891532 0.740514 2.052521 13 1 0 -0.378797 -1.614885 2.553886 14 1 0 2.105449 2.530808 0.699493 15 8 0 -0.628175 -0.909281 -1.219952 16 8 0 -1.718497 1.421502 -0.778842 17 16 0 -1.604272 0.076452 -0.233538 18 1 0 0.758263 2.587347 1.893874 19 1 0 3.069854 1.320667 -0.922753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769241 2.130741 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863602 3.319454 2.225585 14 H 4.797303 4.272088 2.800230 2.130838 3.500787 15 O 2.375453 1.444024 2.409445 2.945419 2.683335 16 O 4.266392 3.585441 3.451019 2.960349 2.693863 17 S 3.029908 2.679766 3.040981 2.680570 1.879124 18 H 4.751702 4.630329 3.497044 2.132027 2.771781 19 H 4.470082 3.511542 2.129905 2.809046 4.262613 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400452 0.000000 9 H 3.379260 2.501736 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689096 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736525 2.601570 4.343949 5.086314 14 H 4.473506 3.856608 5.703503 5.014063 2.818798 15 O 2.852593 3.710494 3.151779 2.012830 3.416579 16 O 3.896768 5.063869 5.281819 4.401164 4.374517 17 S 2.682366 4.855149 3.992552 3.580494 4.231179 18 H 3.950781 5.186684 5.729451 5.614484 4.106399 19 H 4.795813 1.804253 5.163905 3.775480 1.082038 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 1.080679 3.744026 5.176584 0.000000 15 O 4.186187 3.674269 3.847326 4.794912 0.000000 16 O 3.559784 3.027248 4.703352 4.247187 2.610733 17 S 3.700009 2.484963 3.483123 4.544936 1.702189 18 H 1.079892 2.481489 4.403098 1.801291 4.883086 19 H 2.822103 4.988127 5.709437 2.241920 4.328558 16 17 18 19 16 O 0.000000 17 S 1.455872 0.000000 18 H 3.825827 4.051179 0.000000 19 H 4.791575 4.885750 3.857632 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 0.139616 -1.910894 0.862732 2 6 0 0.459721 -1.404293 -0.528134 3 6 0 1.376086 -0.189022 -0.408880 4 6 0 0.851958 0.822208 0.542979 5 6 0 -0.458297 0.401430 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855669 -0.840234 -1.796977 8 1 0 0.292877 -2.955436 1.087809 9 1 0 0.820062 -2.180528 -1.232528 10 6 0 2.509637 -0.086666 -1.103387 11 6 0 1.442157 1.985798 0.827167 12 1 0 -0.847545 1.136668 1.890729 13 1 0 -0.657328 -1.171669 2.725933 14 1 0 2.369534 2.308658 0.375943 15 8 0 -0.788904 -0.976903 -1.114206 16 8 0 -1.560086 1.515804 -1.026937 17 16 0 -1.629880 0.257547 -0.297910 18 1 0 1.035343 2.709403 1.517866 19 1 0 3.172470 0.766165 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572623 1.1201245 0.9691567 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 29 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 39 15 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 40 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 41 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 42 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 43 16 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 44 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 45 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 46 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 47 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 48 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 49 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 50 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 51 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 52 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 53 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 54 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 55 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 56 18 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 57 19 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 39 15 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 40 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 41 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 42 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 43 16 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 44 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 45 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 46 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 47 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 48 1PX -0.08115 -0.04392 0.06030 0.02781 0.02143 49 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 50 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 51 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 52 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 53 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 54 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 55 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 56 18 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 57 19 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.07378 -0.04114 -0.12628 0.07901 -0.01368 2 1PX -0.09095 -0.13081 -0.02203 -0.11024 0.12047 3 1PY 0.35217 -0.07453 0.15500 -0.02715 -0.30875 4 1PZ -0.13608 0.06273 0.11762 0.30763 0.00088 5 2 C 1S -0.00310 0.00589 0.10824 -0.15308 0.04857 6 1PX -0.22445 -0.26023 0.09583 -0.08049 0.06582 7 1PY 0.11271 -0.07941 0.04464 0.33924 0.11807 8 1PZ 0.16910 -0.21126 -0.14534 -0.11543 -0.00675 9 3 C 1S -0.13272 -0.04314 -0.17118 0.09111 -0.01357 10 1PX -0.08414 0.01108 -0.16855 -0.06495 -0.31226 11 1PY 0.06211 0.27692 -0.14520 -0.07132 0.03442 12 1PZ 0.08875 0.03542 -0.01440 -0.17524 0.13904 13 4 C 1S -0.06097 0.09326 0.18179 -0.07514 -0.00216 14 1PX 0.00761 0.14857 -0.10161 -0.22572 -0.07950 15 1PY -0.08569 0.04026 0.11653 0.00500 -0.20113 16 1PZ -0.04540 -0.18332 0.13798 -0.02413 -0.15630 17 5 C 1S -0.03919 -0.09076 -0.18350 0.01980 0.02692 18 1PX 0.03370 -0.18240 0.27125 -0.01877 0.00263 19 1PY -0.25495 -0.00568 -0.01524 0.21068 0.06962 20 1PZ -0.14104 -0.11391 -0.12720 -0.22316 -0.02388 21 6 C 1S -0.00890 0.06802 0.12838 -0.07026 -0.03094 22 1PX 0.03989 -0.12333 0.06280 0.08344 -0.07888 23 1PY 0.09749 -0.11939 -0.12454 -0.29118 0.02471 24 1PZ -0.31183 0.11172 0.12725 -0.11754 0.32132 25 7 H 1S 0.08697 -0.09861 0.26662 0.04168 0.07030 26 8 H 1S -0.28113 0.02097 -0.15131 0.08744 0.21427 27 9 H 1S -0.17245 0.06712 0.12256 -0.20647 -0.01257 28 10 C 1S 0.10161 -0.00858 0.07298 0.00774 0.00771 29 1PX 0.23602 0.03158 0.22581 -0.14483 0.29883 30 1PY 0.11016 0.19834 -0.15244 -0.11164 0.15313 31 1PZ -0.09459 0.04260 -0.26155 -0.05634 -0.15508 32 11 C 1S 0.06495 -0.07254 -0.03310 0.03992 0.00623 33 1PX 0.13415 0.04684 -0.22193 -0.09499 0.20732 34 1PY 0.11240 -0.17266 -0.18261 0.22697 0.19309 35 1PZ -0.02149 -0.17919 0.04516 0.10991 -0.07707 36 12 H 1S -0.19348 -0.05587 -0.21480 0.01725 0.03510 37 13 H 1S -0.21406 0.13884 0.14722 -0.09859 0.21442 38 14 H 1S 0.13864 0.00566 -0.18875 -0.02061 0.19680 39 15 O 1S -0.12981 -0.08736 -0.09208 -0.00809 -0.06342 40 1PX 0.13226 0.34019 0.07839 0.30330 0.07947 41 1PY -0.04437 -0.26534 0.11460 0.03092 0.23858 42 1PZ 0.21760 0.04095 -0.02591 -0.03148 0.03683 43 16 O 1S 0.12303 -0.19594 -0.16261 -0.01507 0.06300 44 1PX 0.02404 -0.02365 0.00356 0.09598 0.15474 45 1PY 0.09240 -0.09264 -0.18376 0.07731 0.07128 46 1PZ -0.03141 0.21593 0.01483 0.11412 -0.10011 47 17 S 1S -0.06549 0.17018 0.07836 -0.07115 -0.07181 48 1PX 0.06079 -0.04096 -0.00471 0.13095 0.17747 49 1PY -0.02590 0.18643 0.01268 0.14763 -0.04950 50 1PZ 0.07913 0.22534 -0.16293 0.16172 -0.04416 51 1D 0 -0.00967 -0.00515 -0.01139 -0.00554 0.00640 52 1D+1 0.01148 0.02777 -0.01824 0.01114 -0.02053 53 1D-1 -0.01447 -0.03701 -0.01696 0.00439 0.02530 54 1D+2 0.00789 0.00329 0.00157 0.02167 0.02500 55 1D-2 -0.01038 0.02309 0.00095 0.02087 0.00405 56 18 H 1S 0.03656 -0.19264 -0.03221 0.19028 0.01003 57 19 H 1S 0.19869 0.10819 0.03532 -0.11719 0.21934 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 2 1PX -0.09321 0.05656 -0.03713 -0.04241 -0.00164 3 1PY -0.02435 0.07531 -0.07036 0.24099 0.26603 4 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 5 2 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 6 1PX -0.08192 -0.20706 -0.06729 0.14063 0.18578 7 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 8 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 9 3 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 10 1PX 0.02812 -0.01860 0.16886 0.01599 -0.10186 11 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 12 1PZ -0.13035 0.05081 -0.06451 -0.11382 0.17328 13 4 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 14 1PX 0.10568 0.04852 -0.20808 -0.00488 -0.03601 15 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 16 1PZ -0.02826 0.08048 0.03989 0.02066 -0.09757 17 5 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 18 1PX -0.22645 0.01719 0.19452 -0.07709 -0.14551 19 1PY 0.06299 0.24150 -0.11043 0.20350 0.28993 20 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 21 6 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 22 1PX -0.18816 0.01740 -0.07184 0.13356 0.01515 23 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 24 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 25 7 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 26 8 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 27 9 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 28 10 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 29 1PX -0.09947 0.05140 -0.11051 0.03269 0.17725 30 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 31 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 32 11 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 33 1PX -0.18167 -0.15318 -0.25700 0.02017 -0.06793 34 1PY -0.25507 0.01996 0.23321 -0.10163 0.09963 35 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 36 12 H 1S 0.04314 0.21883 -0.21607 0.18342 0.08722 37 13 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 38 14 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 39 15 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 40 1PX -0.00417 0.14756 -0.03859 0.07665 -0.32952 41 1PY 0.15190 0.01475 -0.03732 0.28410 -0.18344 42 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 43 16 O 1S 0.24757 -0.13698 0.05154 -0.01609 0.08757 44 1PX 0.16583 -0.18596 0.14132 0.22658 -0.10288 45 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 46 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19823 47 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 48 1PX 0.18431 -0.16761 0.12209 0.17173 -0.10797 49 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 50 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 51 1D 0 -0.00430 -0.02419 -0.00561 0.03331 -0.02717 52 1D+1 -0.01516 -0.01902 -0.00256 -0.03358 0.02048 53 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 54 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 55 1D-2 -0.01668 -0.03395 0.01210 0.02654 0.00013 56 18 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 57 19 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.00814 0.03367 -0.02934 -0.04688 -0.00078 2 1PX 0.07469 0.16769 0.18186 -0.04721 0.12692 3 1PY 0.16134 -0.07529 -0.04970 -0.01753 0.05063 4 1PZ -0.19316 -0.08541 0.07526 0.21160 0.12524 5 2 C 1S -0.01598 -0.00702 0.02130 -0.02442 0.00046 6 1PX -0.09849 0.12533 0.02494 -0.03361 -0.02226 7 1PY -0.15012 0.12274 0.11699 -0.04573 -0.14034 8 1PZ 0.22424 0.13449 0.00496 -0.19737 -0.13613 9 3 C 1S -0.03447 0.01349 -0.07732 0.01904 -0.01213 10 1PX 0.17925 -0.02735 0.18703 0.17532 -0.11025 11 1PY 0.01499 -0.12952 -0.27267 -0.06223 0.28785 12 1PZ 0.01274 0.08025 -0.08461 0.39762 -0.13512 13 4 C 1S -0.00584 -0.05119 -0.02876 0.01384 0.00546 14 1PX -0.10313 0.20372 -0.12468 0.31147 0.05470 15 1PY -0.02893 0.13580 0.05166 -0.27867 -0.04646 16 1PZ 0.00432 0.03301 0.34290 0.23475 -0.13893 17 5 C 1S -0.01614 -0.06281 0.02074 -0.03492 -0.06832 18 1PX 0.11681 -0.16997 0.27511 -0.06101 0.10414 19 1PY 0.15382 -0.28471 -0.00262 0.06850 -0.01027 20 1PZ -0.05499 0.02669 -0.13742 0.10958 0.30611 21 6 C 1S 0.01497 0.02035 -0.00918 -0.03475 0.02398 22 1PX 0.04300 -0.02444 0.17344 0.08242 0.25930 23 1PY -0.05938 0.22449 0.03653 -0.10149 0.09408 24 1PZ 0.18060 -0.01863 0.14896 -0.04793 -0.03798 25 7 H 1S 0.05765 -0.05638 -0.17181 0.06773 0.05885 26 8 H 1S -0.14484 0.08499 0.05511 0.01552 -0.00263 27 9 H 1S -0.06539 -0.11498 -0.06103 0.11501 0.16485 28 10 C 1S 0.01727 -0.00142 0.01593 -0.01337 -0.00930 29 1PX -0.10836 0.12970 -0.02293 0.20156 -0.13640 30 1PY -0.18823 0.09053 0.09145 -0.21111 0.05940 31 1PZ 0.04797 0.06938 0.22786 0.19852 -0.23388 32 11 C 1S -0.01145 0.03278 0.00533 -0.01160 -0.01896 33 1PX 0.16702 -0.23323 0.24951 0.15280 -0.04673 34 1PY 0.04582 -0.13396 -0.15435 -0.10344 0.08022 35 1PZ -0.12723 0.14152 -0.08639 0.33833 0.00442 36 12 H 1S 0.00547 -0.11821 -0.14425 0.09617 0.09645 37 13 H 1S 0.14942 -0.02798 0.06603 -0.07084 -0.10071 38 14 H 1S 0.14736 -0.20864 0.17363 -0.04519 -0.03213 39 15 O 1S 0.04103 0.12000 0.00128 -0.06701 -0.04891 40 1PX -0.08122 0.07271 0.06857 0.10257 -0.07231 41 1PY -0.12461 0.13119 0.08978 0.00189 0.18110 42 1PZ 0.00828 -0.31282 0.17699 0.19527 0.30963 43 16 O 1S -0.11059 -0.04395 0.03369 0.02734 -0.01172 44 1PX 0.50942 0.26487 -0.19769 0.22667 0.03368 45 1PY -0.18981 0.09724 0.25274 0.03796 0.20438 46 1PZ 0.20150 0.35887 0.24583 -0.03825 0.48576 47 17 S 1S -0.16103 -0.06852 0.06265 0.07467 -0.03755 48 1PX 0.28650 0.15450 -0.05599 0.08483 0.01017 49 1PY 0.16793 0.18134 -0.00175 -0.06511 -0.01155 50 1PZ -0.07228 0.14452 0.12040 0.03487 -0.06475 51 1D 0 -0.02584 -0.01805 -0.06718 -0.00584 -0.12598 52 1D+1 -0.03784 -0.02474 0.00184 -0.03056 -0.06958 53 1D-1 -0.02385 0.01446 0.05238 0.00827 0.06961 54 1D+2 -0.04292 -0.02078 -0.01756 0.00501 -0.09643 55 1D-2 0.08414 0.04026 -0.05429 0.02449 -0.04808 56 18 H 1S -0.09279 0.08303 -0.20503 0.07122 0.05739 57 19 H 1S -0.14691 0.10960 0.07999 -0.03877 -0.05444 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.05622 0.01975 0.04228 -0.02385 0.02118 2 1PX -0.03644 0.56567 -0.02138 0.14580 -0.23626 3 1PY 0.10897 0.14982 0.04176 0.03051 -0.04399 4 1PZ -0.22070 0.12496 -0.12742 0.07506 -0.10515 5 2 C 1S -0.00622 -0.02407 0.01472 -0.01606 0.05590 6 1PX -0.11180 -0.08329 -0.04300 0.10363 -0.20101 7 1PY -0.21582 -0.03844 0.01187 -0.06565 0.07196 8 1PZ 0.08349 0.03777 0.07855 0.01547 -0.08414 9 3 C 1S -0.08120 -0.03719 0.00091 -0.00930 0.03519 10 1PX 0.20288 0.05909 -0.17320 -0.03744 -0.16282 11 1PY 0.19447 0.11191 0.15411 0.04294 0.06469 12 1PZ 0.10861 0.01387 -0.28306 -0.05791 -0.19329 13 4 C 1S 0.03594 -0.03204 0.00657 -0.03024 -0.06112 14 1PX 0.00532 0.04866 0.15671 0.13992 -0.01245 15 1PY -0.09484 0.05849 -0.17645 -0.03615 0.10069 16 1PZ -0.03311 -0.12840 0.31364 0.07122 -0.15021 17 5 C 1S 0.00193 -0.00431 -0.02990 0.10676 -0.01080 18 1PX -0.01509 -0.12822 0.04929 -0.27273 0.02825 19 1PY 0.07404 -0.02075 0.05694 -0.02305 0.01047 20 1PZ -0.07646 -0.06722 -0.01339 -0.27827 0.04276 21 6 C 1S 0.00340 -0.00329 -0.02825 -0.00854 0.00753 22 1PX -0.08138 0.51001 -0.02827 0.04659 0.29205 23 1PY -0.06430 0.10213 -0.06121 -0.04330 0.09376 24 1PZ 0.04266 0.20170 0.05178 0.04029 0.09927 25 7 H 1S 0.06417 0.03481 -0.00050 0.00031 -0.00429 26 8 H 1S -0.10611 -0.02296 -0.04005 -0.01195 0.01229 27 9 H 1S 0.05486 -0.03837 -0.06181 0.06347 -0.05087 28 10 C 1S 0.02207 0.00874 0.00686 -0.00822 0.00194 29 1PX -0.03837 -0.03412 -0.25817 -0.06720 0.18185 30 1PY -0.15301 -0.04460 0.21497 0.07415 -0.16114 31 1PZ 0.06708 -0.01899 -0.35703 -0.11968 0.26340 32 11 C 1S -0.02021 0.00662 -0.00343 0.01734 0.01243 33 1PX 0.03100 -0.09697 0.27816 0.10240 0.10935 34 1PY 0.06048 0.03834 -0.21368 -0.13896 -0.11689 35 1PZ 0.04091 -0.04687 0.37305 0.20820 0.17040 36 12 H 1S 0.00805 -0.01209 -0.00816 -0.02748 0.02875 37 13 H 1S 0.07611 0.02737 0.05029 0.03024 0.00001 38 14 H 1S 0.00418 -0.04718 0.01578 -0.03084 -0.01707 39 15 O 1S -0.00415 -0.00308 -0.00180 0.05035 -0.14403 40 1PX 0.32347 0.16286 0.00742 -0.14348 -0.11807 41 1PY 0.57468 -0.10188 -0.04551 0.02405 -0.21140 42 1PZ -0.29843 -0.06973 -0.23662 0.21676 -0.23326 43 16 O 1S -0.00138 0.03634 0.02092 -0.02103 -0.04712 44 1PX -0.30083 0.03289 0.16679 -0.38527 -0.17497 45 1PY 0.16913 0.02263 0.10394 -0.26087 0.21949 46 1PZ 0.03489 -0.34597 -0.08989 -0.00311 0.04082 47 17 S 1S -0.01057 0.17355 0.16200 -0.35185 0.10829 48 1PX 0.03099 -0.03524 -0.09402 0.40800 0.37961 49 1PY 0.05590 -0.05071 -0.04475 0.17273 -0.05477 50 1PZ -0.01345 0.12735 0.08073 0.01676 -0.29678 51 1D 0 0.01338 0.07321 0.02514 0.03859 0.00122 52 1D+1 0.00066 0.02467 -0.01852 0.10879 0.08260 53 1D-1 0.06020 -0.00959 0.02078 -0.05798 0.06508 54 1D+2 0.05116 0.09465 0.05524 -0.08111 0.02507 55 1D-2 -0.07361 0.03582 0.06568 -0.13023 0.00385 56 18 H 1S 0.03631 0.03322 -0.01230 0.01255 0.00140 57 19 H 1S -0.11512 -0.05135 -0.00286 0.00247 0.00660 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S -0.01878 0.01181 -0.01308 -0.03426 0.02635 2 1PX -0.31040 -0.35885 -0.30670 -0.11759 0.07869 3 1PY -0.07515 -0.07118 -0.07450 -0.03536 0.02488 4 1PZ -0.06585 -0.13477 -0.09464 0.03293 -0.03325 5 2 C 1S -0.01494 -0.04686 0.05235 0.00589 0.03476 6 1PX 0.01721 0.12570 -0.13304 -0.00254 -0.09282 7 1PY -0.02846 -0.05496 0.04440 -0.03197 0.06130 8 1PZ 0.02748 0.04903 -0.05045 0.03657 -0.06768 9 3 C 1S 0.03710 0.01929 0.00745 0.01801 -0.01295 10 1PX 0.10489 -0.12784 0.06644 0.09927 -0.21258 11 1PY -0.16759 0.07331 -0.08985 -0.13138 0.20339 12 1PZ 0.19775 -0.17026 0.11040 0.16660 -0.32095 13 4 C 1S -0.03669 -0.00608 -0.01963 -0.02239 0.00395 14 1PX 0.21862 -0.04984 0.06705 -0.04090 0.27099 15 1PY -0.12217 0.06272 -0.04364 0.06087 -0.24688 16 1PZ 0.22001 -0.12304 0.05748 -0.12062 0.42312 17 5 C 1S -0.07968 -0.04857 0.17353 0.08370 0.08322 18 1PX 0.15584 0.08161 -0.25900 -0.13892 -0.11845 19 1PY -0.00480 -0.00171 -0.02964 0.01203 -0.03632 20 1PZ 0.17854 0.07086 -0.30788 -0.18403 -0.12817 21 6 C 1S -0.02826 0.01402 -0.03587 0.06091 -0.03036 22 1PX 0.23253 0.33565 0.40180 0.07854 -0.03256 23 1PY 0.01005 0.08681 0.05033 0.11514 -0.06108 24 1PZ 0.09577 0.10613 0.15221 -0.00196 -0.00436 25 7 H 1S -0.00120 -0.00491 -0.00094 -0.00129 -0.00132 26 8 H 1S -0.00588 -0.01199 0.00878 0.02052 -0.00468 27 9 H 1S -0.01582 0.05528 0.00140 0.01792 0.02270 28 10 C 1S -0.01167 -0.00965 0.00281 -0.00516 0.00898 29 1PX -0.16589 0.12951 -0.07639 -0.09767 0.15536 30 1PY 0.16306 -0.10344 0.06442 0.09195 -0.14773 31 1PZ -0.27463 0.17030 -0.10612 -0.15413 0.24917 32 11 C 1S -0.00312 0.00027 0.02098 0.01366 0.00186 33 1PX -0.21974 0.08316 -0.06164 0.05287 -0.21989 34 1PY 0.18602 -0.06859 0.01534 -0.06749 0.17887 35 1PZ -0.32107 0.12278 -0.07521 0.08657 -0.31813 36 12 H 1S -0.00331 -0.04308 0.01389 -0.01803 -0.01176 37 13 H 1S -0.01439 -0.01030 0.04215 -0.01042 0.03201 38 14 H 1S -0.00692 -0.00568 -0.00921 -0.00994 0.00402 39 15 O 1S -0.00013 0.13151 -0.05959 0.04601 -0.00678 40 1PX -0.00225 -0.07533 -0.02923 -0.03246 -0.14367 41 1PY -0.07827 0.21989 0.10830 0.01317 0.05460 42 1PZ -0.06154 0.15418 -0.08352 0.17435 0.04147 43 16 O 1S -0.03325 0.01175 0.09348 -0.15874 -0.04905 44 1PX -0.14173 0.08110 0.09809 0.11451 0.07351 45 1PY 0.07263 -0.17362 -0.15518 0.27600 0.06053 46 1PZ -0.13115 -0.18178 0.23145 -0.12875 -0.03699 47 17 S 1S 0.11999 -0.05624 -0.17070 0.02719 -0.03875 48 1PX 0.37494 -0.18300 -0.28992 -0.22671 -0.13367 49 1PY 0.14528 0.27405 -0.37595 0.50136 0.20657 50 1PZ 0.14767 0.47244 -0.11938 -0.40690 -0.11402 51 1D 0 0.03313 0.02558 -0.00653 0.02091 0.03753 52 1D+1 0.00040 -0.11687 0.06178 0.04022 0.02321 53 1D-1 0.02377 0.00655 -0.10291 0.27883 0.12168 54 1D+2 0.02121 -0.00254 -0.09275 0.22017 0.05559 55 1D-2 -0.05041 -0.05663 0.07531 -0.02962 -0.03274 56 18 H 1S 0.00505 0.00208 0.00512 0.00375 0.00323 57 19 H 1S 0.01239 0.00838 0.00325 0.00744 -0.00491 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S 0.08453 0.01662 -0.18043 -0.16229 -0.01526 2 1PX 0.01877 -0.08716 -0.14977 -0.00950 -0.09690 3 1PY 0.09828 -0.06173 -0.10915 -0.05046 0.04198 4 1PZ -0.20758 -0.10489 0.33899 0.35699 0.10157 5 2 C 1S 0.04437 -0.23291 0.40810 0.06765 -0.10982 6 1PX 0.21402 0.52597 0.17946 -0.31020 0.10583 7 1PY 0.35602 -0.25548 0.18673 -0.31440 -0.13049 8 1PZ -0.21275 0.15345 0.40127 0.27937 0.16718 9 3 C 1S -0.10671 -0.01365 -0.16740 0.11744 0.24682 10 1PX 0.22268 -0.03980 0.14880 -0.15748 -0.22672 11 1PY 0.22707 -0.04157 0.40628 -0.22504 0.24379 12 1PZ 0.04318 -0.22540 0.06122 -0.10565 0.18510 13 4 C 1S -0.15732 0.01036 -0.08577 -0.17955 -0.12838 14 1PX 0.31863 0.17972 0.02237 0.33904 -0.21055 15 1PY 0.11852 -0.09460 0.11968 0.01973 0.19390 16 1PZ -0.09923 -0.08328 0.03590 -0.15845 0.36933 17 5 C 1S 0.01272 0.09242 0.16619 0.08282 -0.17154 18 1PX 0.27294 0.06874 0.08691 0.29833 -0.19539 19 1PY 0.35654 -0.04693 -0.17891 0.22016 0.31048 20 1PZ -0.24586 -0.08216 0.03648 -0.20872 -0.01000 21 6 C 1S 0.12856 -0.00389 -0.11283 0.07701 0.15384 22 1PX -0.03741 0.07497 0.00155 -0.11528 -0.00819 23 1PY 0.26922 -0.08274 -0.15659 0.16930 0.34384 24 1PZ -0.14217 -0.00396 0.13668 -0.02965 -0.02400 25 7 H 1S 0.04494 -0.04401 0.08804 -0.04243 0.11410 26 8 H 1S 0.12805 -0.08020 -0.00558 0.01758 0.06730 27 9 H 1S 0.01176 -0.11766 0.01487 0.00960 0.08994 28 10 C 1S -0.05153 -0.04351 0.03096 -0.01015 -0.00687 29 1PX 0.07533 0.10323 0.01091 0.01418 -0.01964 30 1PY 0.04880 -0.04968 0.04214 -0.04372 0.01478 31 1PZ -0.04944 0.02035 0.05820 0.00184 0.07657 32 11 C 1S -0.04350 0.00438 -0.01600 0.02910 -0.00592 33 1PX 0.05241 -0.00959 0.02880 0.01250 -0.05705 34 1PY 0.07619 -0.00050 0.03847 -0.02152 0.06987 35 1PZ -0.01629 -0.04695 0.01231 -0.05215 0.02383 36 12 H 1S 0.01263 0.08999 -0.00459 0.04251 -0.19331 37 13 H 1S 0.10844 0.02648 -0.09707 -0.05647 -0.06403 38 14 H 1S -0.09092 -0.04302 -0.02508 -0.10326 0.09457 39 15 O 1S -0.00271 0.11393 0.02646 -0.01237 0.03428 40 1PX -0.05521 0.41945 0.00040 -0.01624 0.15708 41 1PY -0.03958 -0.16191 -0.03853 0.08529 -0.04835 42 1PZ 0.02122 0.17415 -0.04092 -0.07027 0.03695 43 16 O 1S 0.00761 -0.00622 -0.00474 0.01856 0.00579 44 1PX -0.00442 -0.00561 0.00373 -0.00190 -0.02461 45 1PY -0.02312 0.06980 0.01809 -0.04215 0.01366 46 1PZ -0.01318 0.06803 0.01597 0.00443 0.02532 47 17 S 1S -0.00562 0.05722 0.00911 -0.01846 0.01771 48 1PX -0.00963 0.00624 -0.00584 -0.03201 0.03657 49 1PY -0.01596 -0.12830 0.00343 -0.03440 -0.07937 50 1PZ 0.03373 -0.19582 -0.03085 0.06340 -0.04852 51 1D 0 -0.04738 -0.04750 0.01911 -0.02861 0.00359 52 1D+1 0.01036 0.12049 0.04409 -0.02959 0.03305 53 1D-1 0.01356 -0.12341 -0.02701 -0.00345 -0.04875 54 1D+2 -0.02182 0.11379 0.04007 -0.00247 0.01184 55 1D-2 0.02816 0.09010 0.02322 0.02448 0.07230 56 18 H 1S 0.03744 0.05137 -0.01288 0.05759 -0.14451 57 19 H 1S -0.08582 0.02886 -0.13682 0.07012 -0.01526 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S -0.03778 0.31212 -0.24015 0.09551 0.03577 2 1PX -0.11051 -0.12833 0.01336 -0.10042 -0.06235 3 1PY 0.06578 0.33123 -0.02518 0.15912 0.16645 4 1PZ 0.18138 0.16328 -0.07587 0.17992 0.09515 5 2 C 1S 0.18905 -0.29180 -0.11817 0.14619 0.07559 6 1PX 0.08495 -0.05374 -0.03179 0.11242 0.01398 7 1PY 0.04430 0.21974 0.14642 -0.19480 -0.10028 8 1PZ 0.12137 0.13891 0.20027 -0.12670 -0.03933 9 3 C 1S -0.33719 -0.02967 -0.16514 -0.13242 0.28924 10 1PX 0.16793 0.00959 -0.12680 -0.17924 0.27652 11 1PY -0.12129 -0.06555 0.00573 0.01069 0.08471 12 1PZ -0.23701 -0.04431 0.07059 0.11686 -0.14836 13 4 C 1S 0.41283 -0.02616 -0.04387 0.00997 -0.20208 14 1PX -0.03191 0.02711 -0.08765 0.02018 -0.19363 15 1PY -0.31285 -0.05798 -0.08756 0.06011 -0.21211 16 1PZ -0.08512 -0.06914 0.02487 0.00492 0.02142 17 5 C 1S -0.26956 0.11249 -0.34003 -0.00470 -0.13816 18 1PX -0.26759 0.03136 0.05498 0.01733 0.01561 19 1PY 0.21647 -0.05320 -0.16860 -0.05708 -0.10506 20 1PZ 0.03813 0.07377 -0.21582 -0.00251 -0.12231 21 6 C 1S 0.11868 -0.40278 0.05563 -0.38238 -0.08613 22 1PX -0.02907 -0.13616 0.09289 0.02034 -0.05646 23 1PY 0.32822 0.18462 0.00221 0.17314 0.11178 24 1PZ 0.02982 0.23832 -0.22754 -0.17568 0.10107 25 7 H 1S -0.12337 -0.03247 0.03653 0.07054 -0.00406 26 8 H 1S 0.10953 0.03687 0.18619 0.04845 0.11304 27 9 H 1S -0.08654 0.47498 0.29956 -0.31761 -0.13514 28 10 C 1S 0.06978 -0.01045 0.09764 0.09205 -0.16280 29 1PX -0.01996 -0.00673 -0.17943 -0.20125 0.36753 30 1PY -0.05370 -0.02123 -0.01183 -0.01206 0.10841 31 1PZ 0.00258 -0.00780 0.11777 0.12970 -0.17327 32 11 C 1S -0.07985 0.03264 0.02678 -0.01776 0.13261 33 1PX 0.01918 0.00051 -0.07248 0.01563 -0.20588 34 1PY 0.04171 -0.05744 -0.09911 0.04649 -0.25420 35 1PZ -0.02226 -0.02930 -0.01517 0.02317 -0.01600 36 12 H 1S -0.06106 -0.09973 0.52424 0.03484 0.22874 37 13 H 1S -0.10503 0.09972 0.17510 0.45378 -0.02305 38 14 H 1S 0.03572 -0.03184 0.06918 -0.00640 0.15665 39 15 O 1S 0.00356 0.00699 0.00645 0.00234 -0.00501 40 1PX 0.00458 0.03198 0.01078 0.03806 0.01861 41 1PY -0.02253 -0.02336 -0.02460 -0.01911 -0.01338 42 1PZ -0.02201 0.02156 -0.01693 -0.02821 -0.03600 43 16 O 1S 0.00343 -0.00171 -0.00406 -0.00808 -0.00319 44 1PX -0.02292 -0.00613 -0.01983 0.07466 0.01914 45 1PY -0.00002 0.01691 0.00817 0.00420 -0.01409 46 1PZ 0.00027 0.02445 -0.00643 -0.04444 -0.04843 47 17 S 1S 0.00443 0.00450 0.00036 0.02000 0.00552 48 1PX 0.04132 0.00287 0.02209 -0.02459 0.00009 49 1PY -0.02745 -0.00318 0.01332 0.00082 0.00051 50 1PZ 0.00286 -0.02138 0.00914 -0.00365 0.00810 51 1D 0 0.02091 0.02859 -0.07600 -0.07259 -0.18683 52 1D+1 -0.02226 0.05842 -0.04426 0.08821 -0.06455 53 1D-1 0.00406 -0.07648 -0.08187 0.07008 0.06671 54 1D+2 -0.03467 0.09194 0.09975 -0.19786 -0.10213 55 1D-2 0.03782 0.05925 0.02288 -0.31728 -0.14760 56 18 H 1S 0.09202 0.04459 0.00444 -0.02653 -0.02502 57 19 H 1S 0.00533 0.03764 0.02826 0.04624 -0.17590 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S -0.12949 -0.16103 -0.17493 -0.13657 -0.27380 2 1PX 0.01090 0.01456 0.04272 -0.04235 -0.02993 3 1PY -0.02649 -0.07032 -0.07193 0.33402 0.29042 4 1PZ 0.00409 0.03089 -0.10046 -0.05582 -0.11726 5 2 C 1S -0.05875 0.06438 -0.06132 0.08655 -0.01814 6 1PX -0.09663 -0.04562 0.00207 0.02192 0.03621 7 1PY 0.02948 -0.02226 0.08445 -0.13123 -0.01184 8 1PZ 0.14979 0.06691 0.12129 -0.15959 0.04096 9 3 C 1S 0.22207 0.08487 -0.08104 -0.00175 -0.00154 10 1PX 0.19208 0.11738 -0.01593 -0.04568 -0.01048 11 1PY -0.02094 0.01459 0.00330 0.00675 0.06590 12 1PZ -0.15212 -0.07780 0.00265 0.04148 0.03275 13 4 C 1S 0.25961 -0.04844 -0.21392 -0.07009 -0.01158 14 1PX 0.06743 -0.05787 -0.09512 -0.01784 0.05493 15 1PY 0.24279 -0.09987 -0.26678 -0.01610 0.05969 16 1PZ 0.07642 -0.02556 -0.10735 -0.01986 -0.00238 17 5 C 1S -0.08600 0.10646 0.10758 -0.02282 0.17115 18 1PX -0.00474 -0.08760 -0.00325 0.09769 -0.03743 19 1PY -0.04781 0.09781 0.20456 -0.03566 -0.01194 20 1PZ 0.01946 0.15762 0.16239 0.02007 0.05451 21 6 C 1S -0.02857 -0.16846 0.12183 -0.01295 0.01041 22 1PX 0.06929 0.13874 0.05864 -0.05204 0.01900 23 1PY -0.02156 -0.03191 -0.10522 -0.03729 -0.17093 24 1PZ -0.16714 -0.40661 -0.13364 0.12583 0.05890 25 7 H 1S -0.16580 -0.05499 0.04369 0.04012 -0.26992 26 8 H 1S 0.06922 0.04973 0.08002 0.40554 0.46933 27 9 H 1S 0.16378 -0.00387 0.14530 -0.21582 0.01037 28 10 C 1S -0.11133 -0.03602 0.02665 -0.00194 0.00286 29 1PX 0.25779 0.14587 -0.04210 -0.04764 -0.07036 30 1PY -0.06197 0.01504 0.03447 0.00075 -0.30682 31 1PZ -0.20517 -0.08617 0.05188 0.03050 -0.13395 32 11 C 1S -0.15229 0.05674 0.13146 0.02433 -0.01106 33 1PX 0.10231 -0.05461 -0.08862 -0.03032 -0.04866 34 1PY 0.31196 -0.09234 -0.32595 -0.05568 0.06181 35 1PZ 0.12374 -0.01546 -0.12484 -0.00412 0.06839 36 12 H 1S 0.07774 -0.25179 -0.28160 0.05443 -0.14502 37 13 H 1S 0.16805 0.48509 0.02380 -0.11172 -0.07240 38 14 H 1S 0.00663 0.02713 0.00490 0.01770 0.04799 39 15 O 1S -0.00326 0.00303 0.00026 0.01262 -0.00109 40 1PX 0.02199 -0.04364 0.05758 -0.08090 0.05096 41 1PY 0.00794 0.02822 -0.02237 0.07291 -0.03196 42 1PZ -0.02471 0.02771 -0.02978 0.07232 -0.03315 43 16 O 1S -0.00700 0.00727 -0.00749 0.00935 -0.00356 44 1PX 0.09517 -0.10753 0.11287 0.00270 -0.01436 45 1PY 0.03894 -0.00573 0.02777 0.03409 -0.02742 46 1PZ 0.02458 0.04455 -0.01319 0.12923 -0.07141 47 17 S 1S 0.02124 -0.02358 0.03662 -0.02046 0.00607 48 1PX -0.03086 0.04208 -0.03920 -0.01588 0.00463 49 1PY -0.00337 0.01148 -0.02193 0.01498 -0.00549 50 1PZ -0.00762 -0.00082 -0.00605 0.02291 -0.01906 51 1D 0 0.25706 0.09186 0.13750 0.58080 -0.38305 52 1D+1 0.28822 -0.26217 0.37251 0.13307 -0.11125 53 1D-1 -0.07721 -0.03835 0.02049 -0.23727 0.14522 54 1D+2 -0.09239 0.20458 -0.24710 0.28798 -0.12266 55 1D-2 -0.31081 0.38897 -0.35159 0.07028 0.02328 56 18 H 1S -0.13045 0.01194 0.16470 0.00477 -0.08683 57 19 H 1S 0.00636 -0.06439 -0.03124 0.02331 0.28102 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S -0.17216 -0.04794 0.00816 0.00703 0.00079 2 1PX -0.01316 0.00480 -0.00794 -0.01031 0.00965 3 1PY 0.19131 0.01841 -0.01201 0.03180 0.00167 4 1PZ -0.07575 -0.01259 0.02713 0.01220 0.01427 5 2 C 1S -0.09310 -0.01586 0.03789 -0.01960 0.07523 6 1PX -0.04086 -0.03148 0.00593 0.02054 -0.07346 7 1PY -0.07071 0.01593 -0.00033 -0.02659 -0.03620 8 1PZ 0.03649 0.04188 0.00764 0.00619 -0.07705 9 3 C 1S 0.04333 -0.02002 0.13365 0.01707 0.03106 10 1PX -0.04476 0.10849 0.11170 -0.01263 -0.00398 11 1PY -0.15150 -0.09999 0.11245 0.00822 -0.00749 12 1PZ -0.07287 -0.13656 -0.01148 0.00848 0.01483 13 4 C 1S 0.15734 0.09447 0.00553 -0.00626 0.03272 14 1PX 0.00808 0.13284 -0.11160 -0.02730 -0.01526 15 1PY 0.08047 -0.00201 0.10536 0.01676 0.04679 16 1PZ 0.04371 -0.09580 0.13922 0.01280 0.03185 17 5 C 1S 0.03952 0.07008 -0.06555 -0.07637 -0.05982 18 1PX -0.08175 0.01269 -0.04276 0.06469 0.00949 19 1PY -0.03782 0.01442 -0.04776 -0.09729 0.00100 20 1PZ 0.04228 0.02433 -0.02540 -0.01952 0.09695 21 6 C 1S -0.00258 0.00078 -0.01589 -0.03748 -0.01604 22 1PX 0.02306 0.00774 0.00853 -0.01429 -0.00064 23 1PY -0.09002 -0.04281 0.02635 0.00622 0.00863 24 1PZ 0.01488 -0.00793 -0.01488 0.00690 -0.03250 25 7 H 1S 0.30902 0.53180 0.12103 -0.02072 -0.03270 26 8 H 1S 0.29733 0.04905 -0.01795 0.01871 -0.00095 27 9 H 1S 0.03940 0.02750 -0.02793 0.00066 -0.06934 28 10 C 1S 0.03006 -0.42348 -0.33731 0.01478 0.03894 29 1PX 0.11645 -0.12982 -0.07395 0.00921 0.03594 30 1PY 0.39960 0.16212 -0.16428 -0.00630 0.01536 31 1PZ 0.16693 0.19307 -0.04311 -0.00903 -0.02038 32 11 C 1S 0.00099 -0.18422 -0.23623 0.00233 -0.13991 33 1PX 0.29487 -0.25640 0.27313 0.02587 0.00874 34 1PY 0.11081 0.05006 -0.18875 -0.00786 -0.04846 35 1PZ -0.13732 0.20866 -0.29176 -0.01754 -0.03129 36 12 H 1S -0.04947 -0.06092 0.05148 0.11763 -0.01430 37 13 H 1S -0.01799 0.00233 0.02537 0.01516 0.03242 38 14 H 1S -0.31396 0.38571 -0.14382 -0.02469 0.09205 39 15 O 1S -0.00288 -0.00184 -0.00283 0.01497 0.01350 40 1PX 0.04289 0.00413 0.00091 0.05263 -0.12011 41 1PY -0.01519 0.00495 -0.01146 0.04940 0.13477 42 1PZ -0.01753 -0.00512 -0.00630 0.05035 0.00898 43 16 O 1S -0.00298 0.00005 -0.00126 -0.00511 0.00484 44 1PX -0.00818 -0.00496 -0.00568 -0.05632 0.01972 45 1PY -0.00908 -0.00576 0.00475 -0.01628 -0.03802 46 1PZ -0.03414 -0.01030 0.00342 -0.05705 -0.03460 47 17 S 1S 0.00435 0.00028 -0.00023 0.00519 -0.01852 48 1PX 0.00692 -0.00199 0.00719 -0.00425 -0.00576 49 1PY -0.00486 0.00054 -0.00228 0.03606 0.06203 50 1PZ -0.01782 -0.00046 -0.00940 0.03308 0.10414 51 1D 0 -0.18305 -0.03944 0.03562 0.24172 -0.47478 52 1D+1 -0.09408 0.02498 -0.09585 0.30058 0.66808 53 1D-1 0.06491 0.04299 -0.00257 0.42834 -0.16266 54 1D+2 -0.06187 -0.03947 -0.00553 -0.52266 0.30822 55 1D-2 -0.00748 0.05236 -0.03294 0.57781 0.22718 56 18 H 1S 0.13605 -0.11591 0.54724 0.01857 0.14069 57 19 H 1S -0.38149 0.20879 0.38817 -0.00817 -0.05956 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S 0.00183 -0.00402 2 1PX 0.00248 -0.00171 3 1PY -0.02700 -0.00297 4 1PZ 0.01704 0.00071 5 2 C 1S 0.05209 -0.02746 6 1PX -0.00780 0.03131 7 1PY 0.02087 0.00338 8 1PZ -0.00421 0.02847 9 3 C 1S 0.01064 -0.00210 10 1PX 0.12367 0.00008 11 1PY 0.03510 0.00226 12 1PZ -0.06154 -0.00324 13 4 C 1S -0.02691 0.00654 14 1PX -0.12059 -0.00980 15 1PY -0.17716 0.00119 16 1PZ -0.01583 0.00064 17 5 C 1S -0.07369 -0.03948 18 1PX -0.02610 0.02423 19 1PY 0.01267 -0.00177 20 1PZ 0.03222 0.04143 21 6 C 1S 0.00937 -0.00224 22 1PX 0.00267 -0.00189 23 1PY 0.02587 0.00382 24 1PZ -0.02666 -0.01066 25 7 H 1S 0.16717 0.00017 26 8 H 1S -0.02271 0.00010 27 9 H 1S -0.02542 0.01386 28 10 C 1S -0.27161 -0.00066 29 1PX -0.08485 0.00028 30 1PY -0.06367 0.00002 31 1PZ 0.02227 0.00079 32 11 C 1S 0.50614 -0.00074 33 1PX 0.12819 0.00313 34 1PY 0.15226 0.00044 35 1PZ -0.01069 -0.00127 36 12 H 1S 0.03153 0.00675 37 13 H 1S 0.01487 0.00618 38 14 H 1S -0.48813 -0.00164 39 15 O 1S 0.00293 -0.01706 40 1PX -0.03537 0.05648 41 1PY 0.03008 -0.08043 42 1PZ -0.00099 -0.02621 43 16 O 1S 0.00078 0.13330 44 1PX 0.00635 -0.00681 45 1PY -0.00608 -0.30373 46 1PZ -0.00688 0.16191 47 17 S 1S -0.00298 -0.06903 48 1PX 0.00292 0.04033 49 1PY 0.01648 -0.22335 50 1PZ 0.02918 0.10471 51 1D 0 -0.08907 0.07370 52 1D+1 0.16758 0.08502 53 1D-1 -0.04601 0.71639 54 1D+2 0.06922 0.47441 55 1D-2 0.04520 -0.16689 56 18 H 1S -0.36974 0.00160 57 19 H 1S 0.29070 0.00036 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12912 2 1PX 0.01872 1.03394 3 1PY -0.06714 -0.00362 1.07395 4 1PZ -0.01085 0.01148 -0.01818 1.01317 5 2 C 1S 0.23390 0.08734 0.15155 -0.41272 1.10019 6 1PX -0.10696 0.12908 -0.03961 0.18845 0.09158 7 1PY -0.15128 -0.05662 -0.00009 0.24467 -0.06474 8 1PZ 0.42365 0.19598 0.22227 -0.56573 -0.01400 9 3 C 1S -0.01073 0.00017 -0.00928 0.02199 0.24064 10 1PX 0.00985 0.00579 0.01214 -0.02617 -0.26260 11 1PY 0.01213 -0.01789 0.00635 -0.03260 -0.34735 12 1PZ 0.00424 0.02749 0.02317 -0.00110 -0.04102 13 4 C 1S -0.01416 -0.04761 -0.02037 -0.01163 -0.00991 14 1PX 0.00388 0.06436 0.02079 0.03133 -0.01030 15 1PY 0.01032 0.02671 0.01057 -0.00058 0.01058 16 1PZ -0.00229 -0.03700 -0.01104 -0.00975 0.00852 17 5 C 1S -0.00258 0.01458 -0.00966 0.00294 -0.03820 18 1PX -0.00259 -0.04842 -0.01038 -0.02164 0.01040 19 1PY 0.01091 -0.03257 0.02189 0.01310 0.01905 20 1PZ 0.00671 -0.02851 -0.02243 0.00015 0.02172 21 6 C 1S 0.31990 -0.18722 0.34617 0.32021 0.00155 22 1PX 0.18839 0.74420 0.33998 0.41168 -0.01792 23 1PY -0.34964 0.34272 -0.18490 -0.29110 -0.00453 24 1PZ -0.31519 0.40985 -0.24481 -0.08288 0.00184 25 7 H 1S 0.00380 0.00149 0.00344 -0.00533 -0.02087 26 8 H 1S 0.58245 0.11018 -0.76095 0.16539 -0.02252 27 9 H 1S -0.01965 -0.00910 -0.01161 0.02687 0.55243 28 10 C 1S 0.01544 -0.00214 0.00804 -0.02544 -0.01917 29 1PX -0.03699 -0.01089 -0.01941 0.05632 0.01497 30 1PY 0.01325 0.01941 0.01076 -0.01612 0.03500 31 1PZ -0.02208 -0.02772 -0.01538 0.02691 -0.00845 32 11 C 1S 0.00207 0.01002 0.00280 0.00243 0.01741 33 1PX -0.00439 -0.02213 -0.00621 -0.00690 -0.01000 34 1PY -0.00189 -0.00493 -0.00270 -0.00186 -0.02095 35 1PZ -0.00533 -0.01383 -0.00474 -0.00456 -0.01034 36 12 H 1S 0.03753 -0.02536 0.03148 0.02643 0.01372 37 13 H 1S -0.01598 0.01192 -0.01500 -0.01282 0.04393 38 14 H 1S -0.00112 -0.01528 -0.00460 -0.00463 0.00485 39 15 O 1S 0.00868 0.03897 0.00580 -0.00552 0.07381 40 1PX 0.01607 0.00708 -0.00591 -0.01477 0.32778 41 1PY 0.03122 0.01096 0.00902 -0.03927 -0.08624 42 1PZ -0.06326 -0.03375 -0.03054 0.07994 0.17585 43 16 O 1S -0.00217 -0.00834 -0.00248 0.00432 0.00094 44 1PX 0.00442 -0.04122 -0.00759 -0.01505 0.00189 45 1PY 0.00398 0.00538 0.00440 -0.01426 -0.00001 46 1PZ 0.00006 -0.05611 -0.00960 -0.01319 -0.01170 47 17 S 1S 0.00045 0.01199 0.00372 -0.00239 0.04105 48 1PX -0.01457 0.08340 0.01262 0.03382 0.00562 49 1PY 0.00785 0.07308 0.01269 0.00028 -0.03730 50 1PZ -0.00565 0.08163 0.00883 0.03638 -0.01320 51 1D 0 0.00566 0.02721 0.00658 -0.00349 -0.01049 52 1D+1 -0.00533 0.02234 0.00240 0.01022 -0.00698 53 1D-1 0.00422 0.00528 0.00621 -0.00711 -0.00614 54 1D+2 0.00888 0.02246 0.00645 -0.01295 0.00748 55 1D-2 0.00646 -0.01048 0.00081 -0.01046 -0.00234 56 18 H 1S -0.00086 0.00532 0.00097 0.00250 -0.00750 57 19 H 1S -0.00674 0.00129 -0.00454 0.01275 0.05585 6 7 8 9 10 6 1PX 0.81678 7 1PY 0.02171 0.97643 8 1PZ -0.08202 0.07713 0.95004 9 3 C 1S 0.26974 0.38218 0.03268 1.10902 10 1PX -0.16341 -0.37861 -0.00497 -0.02339 0.97873 11 1PY -0.38365 -0.40473 -0.05984 -0.01161 -0.00458 12 1PZ -0.01532 -0.07589 0.10856 0.00961 0.00789 13 4 C 1S -0.02218 -0.01771 -0.01004 0.27932 -0.16003 14 1PX 0.00593 -0.02709 -0.00621 0.17068 0.04113 15 1PY 0.02642 0.01546 0.00190 -0.31958 0.13441 16 1PZ 0.01751 0.02443 0.00673 -0.30145 0.20972 17 5 C 1S 0.02457 -0.01273 -0.00723 -0.01489 0.00568 18 1PX -0.07105 0.00577 -0.02726 -0.02663 0.01128 19 1PY -0.01127 -0.02390 0.02836 -0.00128 0.01111 20 1PZ -0.03962 0.02513 -0.04281 0.01866 -0.00269 21 6 C 1S -0.00325 -0.00269 -0.00649 -0.01524 0.00748 22 1PX 0.01594 -0.01593 -0.00475 -0.04212 0.04169 23 1PY -0.00123 -0.00101 0.02133 -0.01463 0.00607 24 1PZ 0.01247 -0.02565 0.02002 -0.00537 0.00965 25 7 H 1S -0.01543 -0.02245 -0.00192 -0.00921 -0.01596 26 8 H 1S 0.01324 0.00186 -0.01858 0.02750 -0.02895 27 9 H 1S 0.26439 -0.56355 -0.50950 -0.01624 0.02105 28 10 C 1S -0.00937 -0.00345 0.00856 0.33601 0.42335 29 1PX 0.02498 0.02294 0.00646 -0.44965 -0.18819 30 1PY -0.00467 0.02056 -0.00010 -0.04001 -0.22887 31 1PZ 0.02008 -0.01743 0.00054 0.27462 0.62812 32 11 C 1S 0.02266 0.02750 0.00434 -0.01144 0.00226 33 1PX -0.00800 -0.01512 -0.00113 -0.00698 0.00413 34 1PY -0.03498 -0.03114 -0.00518 0.02213 -0.01788 35 1PZ -0.00083 -0.01191 0.00103 0.01897 -0.00990 36 12 H 1S -0.00247 0.00161 0.00418 0.03865 -0.01967 37 13 H 1S -0.01326 -0.02705 0.07542 0.00303 -0.00070 38 14 H 1S 0.00095 0.00723 0.00049 -0.01609 0.00651 39 15 O 1S -0.24945 0.09529 -0.10660 0.01043 0.00283 40 1PX -0.55012 0.28007 -0.30245 -0.04710 0.02907 41 1PY 0.19591 0.07716 0.06375 -0.05067 0.02411 42 1PZ -0.36443 0.12148 -0.01430 0.00135 0.00468 43 16 O 1S 0.00192 0.00104 0.00244 0.00331 -0.00318 44 1PX -0.03653 0.01848 -0.01055 0.01190 -0.01240 45 1PY 0.02369 -0.01246 -0.00434 -0.01180 0.00787 46 1PZ 0.05185 -0.02177 0.01644 0.00688 -0.01015 47 17 S 1S -0.07612 0.02241 -0.04562 -0.00842 0.00363 48 1PX 0.05048 -0.03882 0.01300 -0.02588 0.01863 49 1PY 0.00771 0.00366 0.01968 -0.00677 0.01820 50 1PZ -0.04222 0.03479 0.00334 0.00262 0.01352 51 1D 0 0.01559 -0.00464 0.00609 -0.00215 0.00503 52 1D+1 0.01097 -0.00872 0.00547 -0.00087 0.00211 53 1D-1 0.03282 -0.01842 0.01013 -0.00549 0.00302 54 1D+2 -0.03383 0.01885 -0.01118 -0.00868 0.00714 55 1D-2 -0.01111 0.00575 -0.00340 0.00889 -0.00825 56 18 H 1S -0.00851 -0.01231 -0.00229 0.05397 -0.02329 57 19 H 1S 0.04936 0.06357 0.00037 -0.00581 -0.00644 11 12 13 14 15 11 1PY 0.97778 12 1PZ -0.00833 0.98159 13 4 C 1S 0.32445 0.30263 1.08586 14 1PX 0.17076 0.23316 0.00739 0.92592 15 1PY -0.22670 -0.36643 -0.00488 -0.00833 0.95255 16 1PZ -0.38902 -0.13430 -0.00911 0.02574 -0.00379 17 5 C 1S -0.01755 -0.01281 0.23762 -0.37884 -0.11128 18 1PX -0.02783 -0.02915 0.41780 -0.47875 -0.19962 19 1PY 0.00239 -0.00617 0.12985 -0.20471 0.03338 20 1PZ 0.03107 0.01404 -0.18728 0.29988 0.05189 21 6 C 1S 0.00454 -0.00964 -0.00144 0.00041 -0.00247 22 1PX 0.05758 0.00617 0.00856 -0.00687 -0.03095 23 1PY 0.01065 -0.01345 0.00096 0.00744 -0.01129 24 1PZ 0.01544 0.00514 0.00771 -0.01643 0.00238 25 7 H 1S -0.01457 -0.00289 0.05440 0.03092 -0.05054 26 8 H 1S -0.03024 -0.00818 0.00664 -0.00371 -0.00630 27 9 H 1S 0.02164 -0.00322 0.03595 0.02151 -0.03491 28 10 C 1S 0.04176 -0.25458 -0.01074 -0.00627 0.00718 29 1PX -0.23185 0.62753 0.01533 0.00002 -0.01898 30 1PY 0.29772 -0.24496 -0.02092 0.00115 0.01630 31 1PZ -0.23886 0.39341 -0.01399 -0.00430 0.01530 32 11 C 1S -0.01331 -0.00976 0.33657 0.22185 0.42957 33 1PX -0.00157 0.00147 -0.23675 0.20752 -0.46123 34 1PY 0.02120 0.02090 -0.46204 -0.45954 -0.26161 35 1PZ 0.00632 0.01789 -0.11374 0.23620 -0.40099 36 12 H 1S 0.03720 0.03230 0.00204 -0.00205 0.00590 37 13 H 1S -0.00183 0.00430 0.02521 -0.03735 -0.00739 38 14 H 1S -0.01908 -0.01536 -0.01016 0.01443 -0.00903 39 15 O 1S -0.02815 0.01215 -0.00983 0.00928 0.00638 40 1PX 0.05653 -0.00398 -0.01245 0.02200 -0.00064 41 1PY 0.06310 -0.00666 -0.01483 0.01881 0.00701 42 1PZ -0.00996 0.00419 -0.02380 0.01963 0.01384 43 16 O 1S -0.00617 0.00054 -0.00443 0.00525 0.00120 44 1PX -0.01341 -0.00009 -0.01641 0.01442 0.00983 45 1PY 0.02310 -0.00370 0.01950 -0.01810 -0.01207 46 1PZ -0.00449 -0.00264 -0.00207 0.00339 -0.00133 47 17 S 1S 0.01235 -0.00261 0.01137 -0.00782 -0.01250 48 1PX 0.03118 -0.00368 0.01273 -0.02770 -0.00020 49 1PY 0.00495 0.01077 -0.00018 -0.00950 0.01002 50 1PZ -0.02414 0.01648 -0.01769 0.02781 0.01026 51 1D 0 -0.00016 0.00387 -0.01342 0.01968 0.00773 52 1D+1 -0.00822 -0.00119 0.00294 -0.01515 0.00135 53 1D-1 0.01187 -0.00185 0.00761 -0.01189 -0.00389 54 1D+2 0.01165 0.00075 0.01243 -0.02199 -0.00664 55 1D-2 -0.00892 -0.00071 0.00568 -0.01198 -0.00145 56 18 H 1S 0.05605 0.04917 -0.00770 -0.02321 -0.00228 57 19 H 1S 0.01558 0.01043 -0.01685 -0.01096 0.01565 16 17 18 19 20 16 1PZ 0.94797 17 5 C 1S 0.17446 1.13437 18 1PX 0.32756 -0.06424 1.08974 19 1PY 0.07800 0.03827 -0.01680 1.06049 20 1PZ 0.00435 -0.01726 0.02610 0.05201 1.13005 21 6 C 1S 0.00412 0.23649 0.03825 -0.43480 0.17208 22 1PX 0.02132 -0.04854 0.18107 0.07854 0.03882 23 1PY 0.01337 0.41053 0.07714 -0.59011 0.29128 24 1PZ -0.00036 -0.17193 0.02250 0.25333 0.00312 25 7 H 1S -0.05003 -0.00842 -0.01351 -0.00259 0.00874 26 8 H 1S 0.00345 0.04376 0.00880 -0.07460 0.02997 27 9 H 1S -0.03590 0.01299 -0.00002 -0.00511 0.00084 28 10 C 1S 0.00751 0.01759 0.03193 0.00851 -0.01430 29 1PX -0.00844 -0.02146 -0.03652 -0.01074 0.01365 30 1PY 0.00703 0.00260 -0.00174 -0.00048 -0.00001 31 1PZ 0.01442 0.01308 0.02559 0.00939 -0.01157 32 11 C 1S 0.10600 -0.01576 -0.01246 -0.01700 -0.00674 33 1PX 0.23736 0.03413 0.01566 0.01375 -0.03372 34 1PY -0.39863 0.00247 0.03721 0.00168 0.00748 35 1PZ 0.55771 -0.00601 -0.02169 0.00450 -0.02943 36 12 H 1S 0.01064 0.53717 -0.28842 0.54077 0.53669 37 13 H 1S 0.00779 -0.01811 -0.00111 0.02730 -0.01694 38 14 H 1S -0.01955 0.05277 0.07238 0.02998 -0.02768 39 15 O 1S 0.00234 0.01393 -0.03407 0.00736 -0.01844 40 1PX 0.01099 -0.01369 0.01273 -0.01008 0.00829 41 1PY -0.00999 -0.02383 0.02828 0.01493 0.06256 42 1PZ 0.00196 -0.02149 0.02006 0.00528 0.04561 43 16 O 1S -0.00049 0.00809 -0.01210 -0.01693 -0.00247 44 1PX 0.00006 -0.09586 0.10909 0.01780 0.15973 45 1PY 0.01158 -0.02863 0.03976 0.01691 0.00698 46 1PZ -0.00082 -0.09199 0.12045 -0.00541 0.12912 47 17 S 1S 0.01803 0.06620 -0.10733 -0.01148 -0.14577 48 1PX -0.03988 0.26113 -0.28319 -0.03824 -0.44860 49 1PY -0.01240 0.05931 -0.09081 0.07780 -0.10601 50 1PZ 0.00120 0.26282 -0.36913 -0.04001 -0.35053 51 1D 0 -0.00845 0.06093 -0.10868 -0.00660 -0.07615 52 1D+1 -0.00567 0.08327 -0.09437 -0.01862 -0.13978 53 1D-1 0.00226 -0.01310 0.01933 0.04940 0.02001 54 1D+2 0.00180 0.02206 -0.01043 0.00500 -0.05666 55 1D-2 0.00456 -0.02220 0.03617 0.02208 0.03610 56 18 H 1S 0.00922 -0.01969 -0.02394 -0.00883 0.01032 57 19 H 1S 0.01682 0.00498 0.00504 0.00049 -0.00485 21 22 23 24 25 21 6 C 1S 1.10956 22 1PX -0.02595 0.99174 23 1PY -0.01528 0.00322 0.94888 24 1PZ 0.07203 -0.02382 -0.00449 1.04550 25 7 H 1S -0.00126 0.00434 -0.00060 0.00193 0.84308 26 8 H 1S -0.01641 -0.00951 0.00245 0.01247 -0.00255 27 9 H 1S 0.03602 0.02281 -0.02902 -0.02834 0.01900 28 10 C 1S 0.00347 0.00581 0.00357 0.00017 0.55701 29 1PX -0.00721 -0.03094 -0.01018 -0.00691 0.23380 30 1PY 0.00150 0.01320 0.00390 0.00420 -0.58169 31 1PZ 0.00116 -0.02452 -0.00619 -0.01011 -0.51021 32 11 C 1S 0.01429 -0.01023 0.01857 -0.01299 0.00571 33 1PX -0.03192 0.00331 -0.04800 0.01933 0.00527 34 1PY 0.00481 0.02288 0.01429 0.00526 0.00200 35 1PZ -0.03547 -0.01522 -0.05988 0.01624 -0.00140 36 12 H 1S -0.00379 0.00382 0.00283 0.00489 0.00852 37 13 H 1S 0.58186 -0.22751 -0.13356 0.74384 0.00020 38 14 H 1S -0.00349 0.00616 -0.00402 0.00533 -0.00187 39 15 O 1S -0.00546 0.01822 0.00304 0.01283 -0.00015 40 1PX -0.00497 0.07079 0.02518 0.03168 0.00598 41 1PY 0.00100 -0.03237 0.00208 -0.01095 0.00453 42 1PZ -0.02476 0.07899 0.00357 0.04029 0.00147 43 16 O 1S 0.00987 -0.01047 0.01018 -0.01196 -0.00037 44 1PX 0.00093 0.02425 0.01653 0.00771 -0.00022 45 1PY -0.01764 0.01575 -0.02160 0.01708 0.00095 46 1PZ 0.02406 -0.01200 0.02943 -0.02281 -0.00066 47 17 S 1S -0.00781 0.03394 -0.00066 0.01808 0.00049 48 1PX 0.00681 -0.02672 -0.01769 -0.00825 0.00065 49 1PY -0.02456 0.02322 -0.02536 0.03910 0.00136 50 1PZ 0.00844 -0.01312 0.00581 -0.00472 -0.00032 51 1D 0 -0.00105 -0.01367 -0.00183 -0.00257 0.00037 52 1D+1 -0.00001 -0.01453 -0.00363 -0.00835 -0.00141 53 1D-1 -0.01751 0.01077 -0.02716 0.01852 0.00056 54 1D+2 -0.00967 0.01267 -0.00735 0.01353 0.00089 55 1D-2 -0.00535 0.00572 -0.00623 0.00689 -0.00068 56 18 H 1S 0.00224 0.00004 0.00303 -0.00237 0.00691 57 19 H 1S -0.00121 -0.01192 -0.00268 -0.00299 0.00362 26 27 28 29 30 26 8 H 1S 0.83581 27 9 H 1S -0.00729 0.85108 28 10 C 1S -0.00294 -0.00866 1.12114 29 1PX 0.00905 0.00729 0.05941 1.03337 30 1PY -0.00203 -0.00647 0.00404 0.02610 1.12303 31 1PZ 0.00509 -0.00341 -0.03468 0.00162 0.05310 32 11 C 1S 0.00373 -0.00670 -0.01604 -0.00646 -0.01295 33 1PX -0.00583 0.00294 -0.01399 -0.06995 0.04124 34 1PY -0.00042 0.00811 0.00117 0.04840 -0.05209 35 1PZ -0.00640 0.00494 0.00796 -0.08418 0.08745 36 12 H 1S -0.00972 0.00806 -0.00522 0.00488 -0.00044 37 13 H 1S -0.00795 -0.01429 0.00388 -0.00720 0.00211 38 14 H 1S 0.00060 -0.00337 0.00023 -0.00083 0.00707 39 15 O 1S 0.01037 -0.01084 0.00489 0.00635 -0.01181 40 1PX 0.02733 -0.01468 0.01922 0.02856 -0.04967 41 1PY -0.00597 -0.00432 0.00080 0.01005 -0.00996 42 1PZ 0.03004 -0.00398 0.01148 0.01100 -0.02399 43 16 O 1S 0.00255 0.00209 -0.00077 0.00084 0.00099 44 1PX 0.00213 -0.02892 -0.00032 0.00934 -0.00659 45 1PY -0.00601 0.02286 0.00110 -0.00693 0.00299 46 1PZ 0.00030 0.02359 -0.00376 -0.00183 0.00774 47 17 S 1S 0.00474 0.01533 0.00482 -0.00162 -0.00584 48 1PX -0.00020 0.07029 0.00286 -0.01165 0.00285 49 1PY -0.00772 -0.05165 0.00214 -0.00034 -0.00510 50 1PZ 0.01005 -0.05249 0.00190 0.00286 -0.00494 51 1D 0 -0.00153 -0.00840 -0.00070 0.00075 -0.00016 52 1D+1 0.00023 0.00001 0.00044 -0.00252 0.00232 53 1D-1 -0.00731 0.01732 -0.00013 -0.00361 0.00231 54 1D+2 -0.00140 -0.01797 0.00328 0.00030 -0.00517 55 1D-2 -0.00183 -0.02073 0.00004 0.00094 0.00020 56 18 H 1S -0.00003 0.00924 0.00639 0.00327 0.00366 57 19 H 1S 0.00679 0.00194 0.55401 0.47804 0.64879 31 32 33 34 35 31 1PZ 1.03425 32 11 C 1S -0.00583 1.12038 33 1PX -0.09154 0.03168 1.10700 34 1PY 0.07934 0.05604 -0.02073 1.04192 35 1PZ -0.13295 0.01804 -0.05280 0.01403 1.09081 36 12 H 1S -0.00580 -0.01016 -0.00133 0.01412 0.00080 37 13 H 1S -0.00278 -0.00294 0.01198 -0.00276 0.01221 38 14 H 1S 0.00785 0.55475 0.69478 0.21467 -0.35152 39 15 O 1S 0.01921 0.00336 0.00055 -0.00821 0.00393 40 1PX 0.08576 -0.00010 -0.00061 -0.00090 0.00099 41 1PY 0.01821 -0.00295 0.00369 -0.00162 0.00551 42 1PZ 0.03865 0.00330 -0.00553 -0.00477 -0.00480 43 16 O 1S -0.00123 0.00123 0.00099 -0.00423 0.00336 44 1PX 0.00975 -0.00321 -0.01033 0.00859 -0.01504 45 1PY -0.00416 -0.00503 -0.00784 0.01782 -0.01726 46 1PZ -0.01155 -0.00521 -0.00975 0.01577 -0.01749 47 17 S 1S 0.01130 0.00322 0.00049 -0.00475 0.00272 48 1PX -0.00204 0.01257 0.04424 -0.05174 0.07104 49 1PY 0.00407 0.00124 0.01275 -0.01335 0.01788 50 1PZ 0.00549 0.01593 0.02511 -0.05221 0.05340 51 1D 0 -0.00062 0.00479 0.00728 -0.01568 0.01666 52 1D+1 -0.00224 0.00365 0.00894 -0.00991 0.01260 53 1D-1 -0.00350 -0.00457 0.00022 0.00788 -0.00600 54 1D+2 0.00786 -0.00181 0.00057 0.00591 -0.00354 55 1D-2 -0.00021 -0.00260 -0.00441 0.00787 -0.00995 56 18 H 1S 0.00132 0.55683 -0.32754 0.52079 0.52326 57 19 H 1S 0.06852 0.00114 0.00581 -0.00734 -0.00624 36 37 38 39 40 36 12 H 1S 0.82108 37 13 H 1S -0.01278 0.85033 38 14 H 1S 0.00721 0.00587 0.83723 39 15 O 1S 0.01126 0.00620 -0.00167 1.88038 40 1PX -0.01004 0.00415 -0.00321 -0.11773 1.42523 41 1PY 0.03388 0.00087 -0.00366 -0.07160 0.21878 42 1PZ 0.03233 -0.00244 -0.00333 -0.18003 -0.14539 43 16 O 1S -0.00027 -0.00314 -0.00096 0.01446 -0.03206 44 1PX 0.01670 -0.01208 0.00016 -0.06468 -0.00096 45 1PY -0.01322 0.00574 0.00483 0.03686 0.01458 46 1PZ -0.01417 -0.01722 0.00145 0.08436 -0.07195 47 17 S 1S -0.00069 0.01434 0.00183 0.00611 -0.06749 48 1PX -0.03154 0.02801 -0.00349 0.13880 -0.02368 49 1PY 0.02445 0.01579 -0.00024 -0.15331 0.27328 50 1PZ 0.01815 0.02215 -0.00852 -0.13767 0.14197 51 1D 0 0.01338 0.00560 -0.00426 -0.00788 0.03643 52 1D+1 -0.01557 0.00497 0.00067 -0.00180 -0.00986 53 1D-1 0.02341 0.00601 0.00320 0.03890 -0.04718 54 1D+2 -0.01251 0.00855 0.00313 -0.04079 0.13540 55 1D-2 0.00616 -0.00004 0.00282 -0.03545 0.02900 56 18 H 1S 0.01718 -0.00204 0.00719 -0.00078 0.00085 57 19 H 1S -0.00231 -0.00037 0.03325 0.00081 -0.01421 41 42 43 44 45 41 1PY 1.61762 42 1PZ -0.12681 1.64917 43 16 O 1S -0.02765 0.05289 1.88300 44 1PX -0.16024 -0.12494 0.00451 1.73934 45 1PY 0.18939 -0.00910 0.23643 0.06486 1.41170 46 1PZ 0.06939 0.10336 -0.13566 0.00819 0.15229 47 17 S 1S 0.15446 0.03077 0.07824 0.09578 -0.20394 48 1PX 0.40263 0.31237 0.02258 0.42985 -0.20796 49 1PY -0.18183 -0.32204 0.30736 -0.09434 -0.43347 50 1PZ -0.36174 -0.06175 -0.18187 -0.00637 0.58279 51 1D 0 -0.02578 -0.13142 -0.01115 -0.01734 -0.09359 52 1D+1 -0.08902 0.00153 0.00056 -0.18199 -0.05544 53 1D-1 0.15117 0.00295 -0.05278 0.02014 0.26123 54 1D+2 0.02851 -0.15002 -0.05340 0.05847 0.09398 55 1D-2 -0.15867 -0.16010 -0.00355 0.32997 -0.00552 56 18 H 1S 0.00157 -0.00118 0.00036 -0.00053 0.00005 57 19 H 1S -0.00893 -0.00331 0.00117 0.00252 -0.00302 46 47 48 49 50 46 1PZ 1.61867 47 17 S 1S 0.10858 1.85370 48 1PX 0.05020 -0.28158 1.03371 49 1PY 0.55690 -0.14138 0.12086 0.76811 50 1PZ 0.17676 0.10233 0.00621 0.00758 0.80303 51 1D 0 -0.25912 0.00509 0.02899 -0.01666 0.01681 52 1D+1 -0.06764 -0.04025 0.03668 0.04953 0.07979 53 1D-1 0.06778 0.02967 -0.01881 -0.12654 0.07386 54 1D+2 -0.25040 0.07206 -0.05993 -0.10674 0.07593 55 1D-2 -0.04667 0.07059 -0.04441 0.01102 0.03304 56 18 H 1S 0.00053 0.00012 0.00468 0.00010 0.00161 57 19 H 1S 0.00288 -0.00253 -0.00535 -0.00363 -0.00037 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.03000 0.05177 53 1D-1 -0.02661 -0.02403 0.06994 54 1D+2 0.04727 0.00171 0.01427 0.08304 55 1D-2 0.01340 -0.02969 -0.00946 0.03482 0.09436 56 18 H 1S 0.00127 -0.00020 -0.00097 -0.00053 -0.00135 57 19 H 1S -0.00066 0.00097 -0.00128 -0.00266 0.00185 56 57 56 18 H 1S 0.83919 57 19 H 1S -0.00226 0.83930 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12912 2 1PX 0.00000 1.03394 3 1PY 0.00000 0.00000 1.07395 4 1PZ 0.00000 0.00000 0.00000 1.01317 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10019 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.81678 7 1PY 0.00000 0.97643 8 1PZ 0.00000 0.00000 0.95004 9 3 C 1S 0.00000 0.00000 0.00000 1.10902 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97873 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97778 12 1PZ 0.00000 0.98159 13 4 C 1S 0.00000 0.00000 1.08586 14 1PX 0.00000 0.00000 0.00000 0.92592 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95255 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.94797 17 5 C 1S 0.00000 1.13437 18 1PX 0.00000 0.00000 1.08974 19 1PY 0.00000 0.00000 0.00000 1.06049 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13005 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.10956 22 1PX 0.00000 0.99174 23 1PY 0.00000 0.00000 0.94888 24 1PZ 0.00000 0.00000 0.00000 1.04550 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84308 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83581 27 9 H 1S 0.00000 0.85108 28 10 C 1S 0.00000 0.00000 1.12114 29 1PX 0.00000 0.00000 0.00000 1.03337 30 1PY 0.00000 0.00000 0.00000 0.00000 1.12303 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03425 32 11 C 1S 0.00000 1.12038 33 1PX 0.00000 0.00000 1.10700 34 1PY 0.00000 0.00000 0.00000 1.04192 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.09081 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 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.82108 37 13 H 1S 0.00000 0.85033 38 14 H 1S 0.00000 0.00000 0.83723 39 15 O 1S 0.00000 0.00000 0.00000 1.88038 40 1PX 0.00000 0.00000 0.00000 0.00000 1.42523 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.61762 42 1PZ 0.00000 1.64917 43 16 O 1S 0.00000 0.00000 1.88300 44 1PX 0.00000 0.00000 0.00000 1.73934 45 1PY 0.00000 0.00000 0.00000 0.00000 1.41170 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.61867 47 17 S 1S 0.00000 1.85370 48 1PX 0.00000 0.00000 1.03371 49 1PY 0.00000 0.00000 0.00000 0.76811 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80303 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.06488 52 1D+1 0.00000 0.05177 53 1D-1 0.00000 0.00000 0.06994 54 1D+2 0.00000 0.00000 0.00000 0.08304 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09436 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 0.83919 57 19 H 1S 0.00000 0.83930 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03394 3 1PY 1.07395 4 1PZ 1.01317 5 2 C 1S 1.10019 6 1PX 0.81678 7 1PY 0.97643 8 1PZ 0.95004 9 3 C 1S 1.10902 10 1PX 0.97873 11 1PY 0.97778 12 1PZ 0.98159 13 4 C 1S 1.08586 14 1PX 0.92592 15 1PY 0.95255 16 1PZ 0.94797 17 5 C 1S 1.13437 18 1PX 1.08974 19 1PY 1.06049 20 1PZ 1.13005 21 6 C 1S 1.10956 22 1PX 0.99174 23 1PY 0.94888 24 1PZ 1.04550 25 7 H 1S 0.84308 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83723 39 15 O 1S 1.88038 40 1PX 1.42523 41 1PY 1.61762 42 1PZ 1.64917 43 16 O 1S 1.88300 44 1PX 1.73934 45 1PY 1.41170 46 1PZ 1.61867 47 17 S 1S 1.85370 48 1PX 1.03371 49 1PY 0.76811 50 1PZ 0.80303 51 1D 0 0.06488 52 1D+1 0.05177 53 1D-1 0.06994 54 1D+2 0.08304 55 1D-2 0.09436 56 18 H 1S 0.83919 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.156917 8 H 0.164195 9 H 0.148924 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.162771 15 O -0.572395 16 O -0.652713 17 S 1.177460 18 H 0.160813 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005833 11 C -0.036530 15 O -0.572395 16 O -0.652713 17 S 1.177460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268250350D+02 E-N=-6.337254888083D+02 KE=-3.453672806051D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398326 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195068 48 V 0.206949 -0.169116 49 V 0.209804 -0.164205 50 V 0.211839 -0.215104 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672806051D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|NA2615|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4630135099,-1.97549695 31,0.6008352516|C,0.6797255756,-1.2428412123,-0.706785389|C,1.43072844 86,0.0557385444,-0.4230344993|C,0.8013124739,0.8460326179,0.6644398566 |C,-0.4266428834,0.1717779,1.2276966434|C,-0.1229039455,-1.2499993819, 1.566783902|H,2.9489912494,-0.1930191481,-1.8971636453|H,0.7578958012, -3.0111669325,0.6759899805|H,1.1219045023,-1.8587389768,-1.5153067756| C,2.5237146278,0.4040472234,-1.1026062073|C,1.2399000407,2.0274141914, 1.1060492629|H,-0.8915317985,0.7405140476,2.0525205263|H,-0.3787966928 ,-1.6148845885,2.5538856919|H,2.1054487978,2.5308083788,0.6994932604|O ,-0.628175047,-0.9092807513,-1.2199519026|O,-1.7184969304,1.4215019356 ,-0.7788423296|S,-1.6042724186,0.0764520997,-0.2335383754|H,0.75826321 44,2.5873474724,1.893873915|H,3.0698544745,1.3206665332,-0.9227531665| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.648e-009|RMSF =7.846e-006|Dipole=0.4067832,-0.7354173,1.2791728|PG=C01 [X(C8H8O2S1)] ||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:42:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4630135099,-1.9754969531,0.6008352516 C,0,0.6797255756,-1.2428412123,-0.706785389 C,0,1.4307284486,0.0557385444,-0.4230344993 C,0,0.8013124739,0.8460326179,0.6644398566 C,0,-0.4266428834,0.1717779,1.2276966434 C,0,-0.1229039455,-1.2499993819,1.566783902 H,0,2.9489912494,-0.1930191481,-1.8971636453 H,0,0.7578958012,-3.0111669325,0.6759899805 H,0,1.1219045023,-1.8587389768,-1.5153067756 C,0,2.5237146278,0.4040472234,-1.1026062073 C,0,1.2399000407,2.0274141914,1.1060492629 H,0,-0.8915317985,0.7405140476,2.0525205263 H,0,-0.3787966928,-1.6148845885,2.5538856919 H,0,2.1054487978,2.5308083788,0.6994932604 O,0,-0.628175047,-0.9092807513,-1.2199519026 O,0,-1.7184969304,1.4215019356,-0.7788423296 S,0,-1.6042724186,0.0764520997,-0.2335383754 H,0,0.7582632144,2.5873474724,1.893873915 H,0,3.0698544745,1.3206665332,-0.9227531665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7476 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 106.7968 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3285 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 108.3675 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 103.3239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6045 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.822 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5601 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.3897 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4198 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.6087 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(2,15,17) 116.5649 calculate D2E/DX2 analytically ! ! A32 A(5,17,15) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(5,17,16) 107.0713 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.2817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -177.3834 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -63.5596 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.2675 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 1.1618 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 114.9857 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.3099 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.4918 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.4235 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 129.7474 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 179.9341 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 0.105 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 65.3136 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -114.5155 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,17) 59.7406 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,17) -57.258 calculate D2E/DX2 analytically ! ! D19 D(9,2,15,17) -178.9076 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.1378 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.2058 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 179.9597 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.6161 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.4674 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) 179.7087 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.3383 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) -0.097 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 50.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 178.7808 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) -61.8645 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -130.6321 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -1.8573 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) 117.4974 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 0.5217 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) 179.431 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -178.7576 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 0.1517 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 128.9054 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 0.6584 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) 60.6176 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) -119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,15) 61.9326 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,16) -52.889 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,15) -53.7527 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,16) -168.5743 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,15) -176.7235 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,16) 68.4549 calculate D2E/DX2 analytically ! ! D50 D(2,15,17,5) -3.554 calculate D2E/DX2 analytically ! ! D51 D(2,15,17,16) 107.835 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 0.463014 -1.975497 0.600835 2 6 0 0.679726 -1.242841 -0.706785 3 6 0 1.430728 0.055739 -0.423034 4 6 0 0.801312 0.846033 0.664440 5 6 0 -0.426643 0.171778 1.227697 6 6 0 -0.122904 -1.249999 1.566784 7 1 0 2.948991 -0.193019 -1.897164 8 1 0 0.757896 -3.011167 0.675990 9 1 0 1.121905 -1.858739 -1.515307 10 6 0 2.523715 0.404047 -1.102606 11 6 0 1.239900 2.027414 1.106049 12 1 0 -0.891532 0.740514 2.052521 13 1 0 -0.378797 -1.614885 2.553886 14 1 0 2.105449 2.530808 0.699493 15 8 0 -0.628175 -0.909281 -1.219952 16 8 0 -1.718497 1.421502 -0.778842 17 16 0 -1.604272 0.076452 -0.233538 18 1 0 0.758263 2.587347 1.893874 19 1 0 3.069854 1.320667 -0.922753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769241 2.130741 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863602 3.319454 2.225585 14 H 4.797303 4.272088 2.800230 2.130838 3.500787 15 O 2.375453 1.444024 2.409445 2.945419 2.683335 16 O 4.266392 3.585441 3.451019 2.960349 2.693863 17 S 3.029908 2.679766 3.040981 2.680570 1.879124 18 H 4.751702 4.630329 3.497044 2.132027 2.771781 19 H 4.470082 3.511542 2.129905 2.809046 4.262613 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400452 0.000000 9 H 3.379260 2.501736 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689096 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736525 2.601570 4.343949 5.086314 14 H 4.473506 3.856608 5.703503 5.014063 2.818798 15 O 2.852593 3.710494 3.151779 2.012830 3.416579 16 O 3.896768 5.063869 5.281819 4.401164 4.374517 17 S 2.682366 4.855149 3.992552 3.580494 4.231179 18 H 3.950781 5.186684 5.729451 5.614484 4.106399 19 H 4.795813 1.804253 5.163905 3.775480 1.082038 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 1.080679 3.744026 5.176584 0.000000 15 O 4.186187 3.674269 3.847326 4.794912 0.000000 16 O 3.559784 3.027248 4.703352 4.247187 2.610733 17 S 3.700009 2.484963 3.483123 4.544936 1.702189 18 H 1.079892 2.481489 4.403098 1.801291 4.883086 19 H 2.822103 4.988127 5.709437 2.241920 4.328558 16 17 18 19 16 O 0.000000 17 S 1.455872 0.000000 18 H 3.825827 4.051179 0.000000 19 H 4.791575 4.885750 3.857632 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 0.139616 -1.910894 0.862732 2 6 0 0.459721 -1.404293 -0.528134 3 6 0 1.376086 -0.189022 -0.408880 4 6 0 0.851958 0.822208 0.542979 5 6 0 -0.458297 0.401430 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855669 -0.840234 -1.796977 8 1 0 0.292877 -2.955436 1.087809 9 1 0 0.820062 -2.180528 -1.232528 10 6 0 2.509637 -0.086666 -1.103387 11 6 0 1.442157 1.985798 0.827167 12 1 0 -0.847545 1.136668 1.890729 13 1 0 -0.657328 -1.171669 2.725933 14 1 0 2.369534 2.308658 0.375943 15 8 0 -0.788904 -0.976903 -1.114206 16 8 0 -1.560086 1.515804 -1.026937 17 16 0 -1.629880 0.257547 -0.297910 18 1 0 1.035343 2.709403 1.517866 19 1 0 3.172470 0.766165 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572623 1.1201245 0.9691567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.263836562749 -3.611067126978 1.630327927789 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.868746423268 -2.653728282245 -0.998027684265 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 2.600425101904 -0.357199266814 -0.772670368581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.609967481315 1.553747586261 1.026081689709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.866056272194 0.758592345021 2.200039413109 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 -0.660253125147 -1.863378779444 3.220677654719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.396431855999 -1.587812059972 -3.395795174399 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.553457117367 -5.584965284928 2.055661069697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.549693139470 -4.120599915050 -2.329141271207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.742525790803 -0.163775044187 -2.085100042941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 2.725282314690 3.752614792564 1.563118506307 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.601627246389 2.147990908970 3.572959479890 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 -1.242169444960 -2.214133160284 5.151267249332 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 4.477769660679 4.362730597845 0.710428828766 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 O15 Shell 15 SP 6 bf 39 - 42 -1.490812394577 -1.846079701922 -2.105544534734 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 O16 Shell 16 SP 6 bf 43 - 46 -2.948135145249 2.864454468502 -1.940629309458 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.080027076922 0.486692680200 -0.562968510820 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 H18 Shell 18 S 6 bf 56 - 56 1.956514159584 5.120028934148 2.868351075298 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 5.995098643286 1.447841618345 -1.963526905803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268250350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition states lab\Exercise3_DA_EXO_TS_PM6_product_alt2.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) = -0.323588812794E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 29 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 39 15 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 40 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 41 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 42 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 43 16 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 44 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 45 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 46 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 47 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 48 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 49 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 50 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 51 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 52 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 53 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 54 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 55 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 56 18 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 57 19 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 39 15 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 40 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 41 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 42 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 43 16 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 44 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 45 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 46 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 47 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 48 1PX -0.08115 -0.04392 0.06030 0.02781 0.02143 49 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 50 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 51 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 52 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 53 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 54 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 55 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 56 18 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 57 19 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.07378 -0.04114 -0.12628 0.07901 -0.01368 2 1PX -0.09095 -0.13081 -0.02203 -0.11024 0.12047 3 1PY 0.35217 -0.07453 0.15500 -0.02715 -0.30875 4 1PZ -0.13608 0.06273 0.11762 0.30763 0.00088 5 2 C 1S -0.00310 0.00589 0.10824 -0.15308 0.04857 6 1PX -0.22445 -0.26023 0.09583 -0.08049 0.06582 7 1PY 0.11271 -0.07941 0.04464 0.33924 0.11807 8 1PZ 0.16910 -0.21126 -0.14534 -0.11543 -0.00675 9 3 C 1S -0.13272 -0.04314 -0.17118 0.09111 -0.01357 10 1PX -0.08414 0.01108 -0.16855 -0.06495 -0.31226 11 1PY 0.06211 0.27692 -0.14520 -0.07132 0.03442 12 1PZ 0.08875 0.03542 -0.01440 -0.17524 0.13904 13 4 C 1S -0.06097 0.09326 0.18179 -0.07514 -0.00216 14 1PX 0.00761 0.14857 -0.10161 -0.22572 -0.07950 15 1PY -0.08569 0.04026 0.11653 0.00500 -0.20113 16 1PZ -0.04540 -0.18332 0.13798 -0.02413 -0.15630 17 5 C 1S -0.03919 -0.09076 -0.18350 0.01980 0.02692 18 1PX 0.03370 -0.18240 0.27125 -0.01877 0.00263 19 1PY -0.25495 -0.00568 -0.01524 0.21068 0.06962 20 1PZ -0.14104 -0.11391 -0.12720 -0.22316 -0.02388 21 6 C 1S -0.00890 0.06802 0.12838 -0.07026 -0.03094 22 1PX 0.03989 -0.12333 0.06280 0.08344 -0.07888 23 1PY 0.09749 -0.11939 -0.12454 -0.29118 0.02471 24 1PZ -0.31183 0.11172 0.12725 -0.11754 0.32132 25 7 H 1S 0.08697 -0.09861 0.26662 0.04168 0.07030 26 8 H 1S -0.28113 0.02097 -0.15131 0.08744 0.21427 27 9 H 1S -0.17245 0.06712 0.12256 -0.20647 -0.01257 28 10 C 1S 0.10161 -0.00858 0.07298 0.00774 0.00771 29 1PX 0.23602 0.03158 0.22581 -0.14483 0.29883 30 1PY 0.11016 0.19834 -0.15244 -0.11164 0.15313 31 1PZ -0.09459 0.04260 -0.26155 -0.05634 -0.15508 32 11 C 1S 0.06495 -0.07254 -0.03310 0.03992 0.00623 33 1PX 0.13415 0.04684 -0.22193 -0.09499 0.20732 34 1PY 0.11240 -0.17266 -0.18261 0.22697 0.19309 35 1PZ -0.02149 -0.17919 0.04516 0.10991 -0.07707 36 12 H 1S -0.19348 -0.05587 -0.21480 0.01725 0.03510 37 13 H 1S -0.21406 0.13884 0.14722 -0.09859 0.21442 38 14 H 1S 0.13864 0.00566 -0.18875 -0.02061 0.19680 39 15 O 1S -0.12981 -0.08736 -0.09208 -0.00809 -0.06342 40 1PX 0.13226 0.34019 0.07839 0.30330 0.07947 41 1PY -0.04437 -0.26534 0.11460 0.03092 0.23858 42 1PZ 0.21760 0.04095 -0.02591 -0.03148 0.03683 43 16 O 1S 0.12303 -0.19594 -0.16261 -0.01507 0.06300 44 1PX 0.02404 -0.02365 0.00356 0.09598 0.15474 45 1PY 0.09240 -0.09264 -0.18376 0.07731 0.07128 46 1PZ -0.03141 0.21593 0.01483 0.11412 -0.10011 47 17 S 1S -0.06549 0.17018 0.07836 -0.07115 -0.07181 48 1PX 0.06079 -0.04096 -0.00471 0.13095 0.17747 49 1PY -0.02590 0.18643 0.01268 0.14763 -0.04950 50 1PZ 0.07913 0.22534 -0.16293 0.16172 -0.04416 51 1D 0 -0.00967 -0.00515 -0.01139 -0.00554 0.00640 52 1D+1 0.01148 0.02777 -0.01824 0.01114 -0.02053 53 1D-1 -0.01447 -0.03701 -0.01696 0.00439 0.02530 54 1D+2 0.00789 0.00329 0.00157 0.02167 0.02500 55 1D-2 -0.01038 0.02309 0.00095 0.02087 0.00405 56 18 H 1S 0.03656 -0.19264 -0.03221 0.19028 0.01003 57 19 H 1S 0.19869 0.10819 0.03532 -0.11719 0.21934 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 2 1PX -0.09321 0.05656 -0.03713 -0.04241 -0.00164 3 1PY -0.02435 0.07531 -0.07036 0.24099 0.26603 4 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 5 2 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 6 1PX -0.08192 -0.20706 -0.06729 0.14063 0.18578 7 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 8 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 9 3 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 10 1PX 0.02812 -0.01860 0.16886 0.01599 -0.10186 11 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 12 1PZ -0.13035 0.05081 -0.06451 -0.11382 0.17328 13 4 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 14 1PX 0.10568 0.04852 -0.20808 -0.00488 -0.03601 15 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 16 1PZ -0.02826 0.08048 0.03989 0.02066 -0.09757 17 5 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 18 1PX -0.22645 0.01719 0.19452 -0.07709 -0.14551 19 1PY 0.06299 0.24150 -0.11043 0.20350 0.28993 20 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 21 6 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 22 1PX -0.18816 0.01740 -0.07184 0.13356 0.01515 23 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 24 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 25 7 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 26 8 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 27 9 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 28 10 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 29 1PX -0.09947 0.05140 -0.11051 0.03269 0.17725 30 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 31 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 32 11 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 33 1PX -0.18167 -0.15318 -0.25700 0.02017 -0.06793 34 1PY -0.25507 0.01996 0.23321 -0.10163 0.09963 35 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 36 12 H 1S 0.04314 0.21883 -0.21607 0.18342 0.08722 37 13 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 38 14 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 39 15 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 40 1PX -0.00417 0.14756 -0.03859 0.07665 -0.32952 41 1PY 0.15190 0.01475 -0.03732 0.28410 -0.18344 42 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 43 16 O 1S 0.24757 -0.13698 0.05154 -0.01609 0.08757 44 1PX 0.16583 -0.18596 0.14132 0.22658 -0.10288 45 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 46 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19823 47 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 48 1PX 0.18431 -0.16761 0.12209 0.17173 -0.10797 49 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 50 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 51 1D 0 -0.00430 -0.02419 -0.00561 0.03331 -0.02717 52 1D+1 -0.01516 -0.01902 -0.00256 -0.03358 0.02048 53 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 54 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 55 1D-2 -0.01668 -0.03395 0.01210 0.02654 0.00013 56 18 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 57 19 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.00814 0.03367 -0.02934 -0.04688 -0.00078 2 1PX 0.07469 0.16769 0.18186 -0.04721 0.12692 3 1PY 0.16134 -0.07529 -0.04970 -0.01753 0.05063 4 1PZ -0.19316 -0.08541 0.07526 0.21160 0.12524 5 2 C 1S -0.01598 -0.00702 0.02130 -0.02442 0.00046 6 1PX -0.09849 0.12533 0.02494 -0.03361 -0.02226 7 1PY -0.15012 0.12274 0.11699 -0.04573 -0.14034 8 1PZ 0.22424 0.13449 0.00496 -0.19737 -0.13613 9 3 C 1S -0.03447 0.01349 -0.07732 0.01904 -0.01213 10 1PX 0.17925 -0.02735 0.18703 0.17532 -0.11025 11 1PY 0.01499 -0.12952 -0.27267 -0.06223 0.28785 12 1PZ 0.01274 0.08025 -0.08461 0.39762 -0.13512 13 4 C 1S -0.00584 -0.05119 -0.02876 0.01384 0.00546 14 1PX -0.10313 0.20372 -0.12468 0.31147 0.05470 15 1PY -0.02893 0.13580 0.05166 -0.27867 -0.04646 16 1PZ 0.00432 0.03301 0.34290 0.23475 -0.13893 17 5 C 1S -0.01614 -0.06281 0.02074 -0.03492 -0.06832 18 1PX 0.11681 -0.16997 0.27511 -0.06101 0.10414 19 1PY 0.15382 -0.28471 -0.00262 0.06850 -0.01027 20 1PZ -0.05499 0.02669 -0.13742 0.10958 0.30611 21 6 C 1S 0.01497 0.02035 -0.00918 -0.03475 0.02398 22 1PX 0.04300 -0.02444 0.17344 0.08242 0.25930 23 1PY -0.05938 0.22449 0.03653 -0.10149 0.09408 24 1PZ 0.18060 -0.01863 0.14896 -0.04793 -0.03798 25 7 H 1S 0.05765 -0.05638 -0.17181 0.06773 0.05885 26 8 H 1S -0.14484 0.08499 0.05511 0.01552 -0.00263 27 9 H 1S -0.06539 -0.11498 -0.06103 0.11501 0.16485 28 10 C 1S 0.01727 -0.00142 0.01593 -0.01337 -0.00930 29 1PX -0.10836 0.12970 -0.02293 0.20156 -0.13640 30 1PY -0.18823 0.09053 0.09145 -0.21111 0.05940 31 1PZ 0.04797 0.06938 0.22786 0.19852 -0.23388 32 11 C 1S -0.01145 0.03278 0.00533 -0.01160 -0.01896 33 1PX 0.16702 -0.23323 0.24951 0.15280 -0.04673 34 1PY 0.04582 -0.13396 -0.15435 -0.10344 0.08022 35 1PZ -0.12723 0.14152 -0.08639 0.33833 0.00442 36 12 H 1S 0.00547 -0.11821 -0.14425 0.09617 0.09645 37 13 H 1S 0.14942 -0.02798 0.06603 -0.07084 -0.10071 38 14 H 1S 0.14736 -0.20864 0.17363 -0.04519 -0.03213 39 15 O 1S 0.04103 0.12000 0.00128 -0.06701 -0.04891 40 1PX -0.08122 0.07271 0.06857 0.10257 -0.07231 41 1PY -0.12461 0.13119 0.08978 0.00189 0.18110 42 1PZ 0.00828 -0.31282 0.17699 0.19527 0.30963 43 16 O 1S -0.11059 -0.04395 0.03369 0.02734 -0.01172 44 1PX 0.50942 0.26487 -0.19769 0.22667 0.03368 45 1PY -0.18981 0.09724 0.25274 0.03796 0.20438 46 1PZ 0.20150 0.35887 0.24583 -0.03825 0.48576 47 17 S 1S -0.16103 -0.06852 0.06265 0.07467 -0.03755 48 1PX 0.28650 0.15450 -0.05599 0.08483 0.01017 49 1PY 0.16793 0.18134 -0.00175 -0.06511 -0.01155 50 1PZ -0.07228 0.14452 0.12040 0.03487 -0.06475 51 1D 0 -0.02584 -0.01805 -0.06718 -0.00584 -0.12598 52 1D+1 -0.03784 -0.02474 0.00184 -0.03056 -0.06958 53 1D-1 -0.02385 0.01446 0.05238 0.00827 0.06961 54 1D+2 -0.04292 -0.02078 -0.01756 0.00501 -0.09643 55 1D-2 0.08414 0.04026 -0.05429 0.02449 -0.04808 56 18 H 1S -0.09279 0.08303 -0.20503 0.07122 0.05739 57 19 H 1S -0.14691 0.10960 0.07999 -0.03877 -0.05444 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.05622 0.01975 0.04228 -0.02385 0.02118 2 1PX -0.03644 0.56567 -0.02138 0.14580 -0.23626 3 1PY 0.10897 0.14982 0.04176 0.03051 -0.04399 4 1PZ -0.22070 0.12496 -0.12742 0.07506 -0.10515 5 2 C 1S -0.00622 -0.02407 0.01472 -0.01606 0.05590 6 1PX -0.11180 -0.08329 -0.04300 0.10363 -0.20101 7 1PY -0.21582 -0.03844 0.01187 -0.06565 0.07196 8 1PZ 0.08349 0.03777 0.07855 0.01547 -0.08414 9 3 C 1S -0.08120 -0.03719 0.00091 -0.00930 0.03519 10 1PX 0.20288 0.05909 -0.17320 -0.03744 -0.16282 11 1PY 0.19447 0.11191 0.15411 0.04294 0.06469 12 1PZ 0.10861 0.01387 -0.28306 -0.05791 -0.19329 13 4 C 1S 0.03594 -0.03204 0.00657 -0.03024 -0.06112 14 1PX 0.00532 0.04866 0.15671 0.13992 -0.01245 15 1PY -0.09484 0.05849 -0.17645 -0.03615 0.10069 16 1PZ -0.03311 -0.12840 0.31364 0.07122 -0.15021 17 5 C 1S 0.00193 -0.00431 -0.02990 0.10676 -0.01080 18 1PX -0.01509 -0.12822 0.04929 -0.27273 0.02825 19 1PY 0.07404 -0.02075 0.05694 -0.02305 0.01047 20 1PZ -0.07646 -0.06722 -0.01339 -0.27827 0.04276 21 6 C 1S 0.00340 -0.00329 -0.02825 -0.00854 0.00753 22 1PX -0.08138 0.51001 -0.02827 0.04659 0.29205 23 1PY -0.06430 0.10213 -0.06121 -0.04330 0.09376 24 1PZ 0.04266 0.20170 0.05178 0.04029 0.09927 25 7 H 1S 0.06417 0.03481 -0.00050 0.00031 -0.00429 26 8 H 1S -0.10611 -0.02296 -0.04005 -0.01195 0.01229 27 9 H 1S 0.05486 -0.03837 -0.06181 0.06347 -0.05087 28 10 C 1S 0.02207 0.00874 0.00686 -0.00822 0.00194 29 1PX -0.03837 -0.03412 -0.25817 -0.06720 0.18185 30 1PY -0.15301 -0.04460 0.21497 0.07415 -0.16114 31 1PZ 0.06708 -0.01899 -0.35703 -0.11968 0.26340 32 11 C 1S -0.02021 0.00662 -0.00343 0.01734 0.01243 33 1PX 0.03100 -0.09697 0.27816 0.10240 0.10935 34 1PY 0.06048 0.03834 -0.21368 -0.13896 -0.11689 35 1PZ 0.04091 -0.04687 0.37305 0.20820 0.17040 36 12 H 1S 0.00805 -0.01209 -0.00816 -0.02748 0.02875 37 13 H 1S 0.07611 0.02737 0.05029 0.03024 0.00001 38 14 H 1S 0.00418 -0.04718 0.01578 -0.03084 -0.01707 39 15 O 1S -0.00415 -0.00308 -0.00180 0.05035 -0.14403 40 1PX 0.32347 0.16286 0.00742 -0.14348 -0.11807 41 1PY 0.57468 -0.10188 -0.04551 0.02405 -0.21140 42 1PZ -0.29843 -0.06973 -0.23662 0.21676 -0.23326 43 16 O 1S -0.00138 0.03634 0.02092 -0.02103 -0.04712 44 1PX -0.30083 0.03289 0.16679 -0.38527 -0.17497 45 1PY 0.16913 0.02263 0.10394 -0.26087 0.21949 46 1PZ 0.03489 -0.34597 -0.08989 -0.00311 0.04082 47 17 S 1S -0.01057 0.17355 0.16200 -0.35185 0.10829 48 1PX 0.03099 -0.03524 -0.09402 0.40800 0.37961 49 1PY 0.05590 -0.05071 -0.04475 0.17273 -0.05477 50 1PZ -0.01345 0.12735 0.08073 0.01676 -0.29678 51 1D 0 0.01338 0.07321 0.02514 0.03859 0.00122 52 1D+1 0.00066 0.02467 -0.01852 0.10879 0.08260 53 1D-1 0.06020 -0.00959 0.02078 -0.05798 0.06508 54 1D+2 0.05116 0.09465 0.05524 -0.08111 0.02507 55 1D-2 -0.07361 0.03582 0.06568 -0.13023 0.00385 56 18 H 1S 0.03631 0.03322 -0.01230 0.01255 0.00140 57 19 H 1S -0.11512 -0.05135 -0.00286 0.00247 0.00660 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S -0.01878 0.01181 -0.01308 -0.03426 0.02635 2 1PX -0.31040 -0.35885 -0.30670 -0.11759 0.07869 3 1PY -0.07515 -0.07118 -0.07450 -0.03536 0.02488 4 1PZ -0.06585 -0.13477 -0.09464 0.03293 -0.03325 5 2 C 1S -0.01494 -0.04686 0.05235 0.00589 0.03476 6 1PX 0.01721 0.12570 -0.13304 -0.00254 -0.09282 7 1PY -0.02846 -0.05496 0.04440 -0.03197 0.06130 8 1PZ 0.02748 0.04903 -0.05045 0.03657 -0.06768 9 3 C 1S 0.03710 0.01929 0.00745 0.01801 -0.01295 10 1PX 0.10489 -0.12784 0.06644 0.09927 -0.21258 11 1PY -0.16759 0.07331 -0.08985 -0.13138 0.20339 12 1PZ 0.19775 -0.17026 0.11040 0.16660 -0.32095 13 4 C 1S -0.03669 -0.00608 -0.01963 -0.02239 0.00395 14 1PX 0.21862 -0.04984 0.06705 -0.04090 0.27099 15 1PY -0.12217 0.06272 -0.04364 0.06087 -0.24688 16 1PZ 0.22001 -0.12304 0.05748 -0.12062 0.42312 17 5 C 1S -0.07968 -0.04857 0.17353 0.08370 0.08322 18 1PX 0.15584 0.08161 -0.25900 -0.13892 -0.11845 19 1PY -0.00480 -0.00171 -0.02964 0.01203 -0.03632 20 1PZ 0.17854 0.07086 -0.30788 -0.18403 -0.12817 21 6 C 1S -0.02826 0.01402 -0.03587 0.06091 -0.03036 22 1PX 0.23253 0.33565 0.40180 0.07854 -0.03256 23 1PY 0.01005 0.08681 0.05033 0.11514 -0.06108 24 1PZ 0.09577 0.10613 0.15221 -0.00196 -0.00436 25 7 H 1S -0.00120 -0.00491 -0.00094 -0.00129 -0.00132 26 8 H 1S -0.00588 -0.01199 0.00878 0.02052 -0.00468 27 9 H 1S -0.01582 0.05528 0.00140 0.01792 0.02270 28 10 C 1S -0.01167 -0.00965 0.00281 -0.00516 0.00898 29 1PX -0.16589 0.12951 -0.07639 -0.09767 0.15536 30 1PY 0.16306 -0.10344 0.06442 0.09195 -0.14773 31 1PZ -0.27463 0.17030 -0.10612 -0.15413 0.24917 32 11 C 1S -0.00312 0.00027 0.02098 0.01366 0.00186 33 1PX -0.21974 0.08316 -0.06164 0.05287 -0.21989 34 1PY 0.18602 -0.06859 0.01534 -0.06749 0.17887 35 1PZ -0.32107 0.12278 -0.07521 0.08657 -0.31813 36 12 H 1S -0.00331 -0.04308 0.01389 -0.01803 -0.01176 37 13 H 1S -0.01439 -0.01030 0.04215 -0.01042 0.03201 38 14 H 1S -0.00692 -0.00568 -0.00921 -0.00994 0.00402 39 15 O 1S -0.00013 0.13151 -0.05959 0.04601 -0.00678 40 1PX -0.00225 -0.07533 -0.02923 -0.03246 -0.14367 41 1PY -0.07827 0.21989 0.10830 0.01317 0.05460 42 1PZ -0.06154 0.15418 -0.08352 0.17435 0.04147 43 16 O 1S -0.03325 0.01175 0.09348 -0.15874 -0.04905 44 1PX -0.14173 0.08110 0.09809 0.11451 0.07351 45 1PY 0.07263 -0.17362 -0.15518 0.27600 0.06053 46 1PZ -0.13115 -0.18178 0.23145 -0.12875 -0.03699 47 17 S 1S 0.11999 -0.05624 -0.17070 0.02719 -0.03875 48 1PX 0.37494 -0.18300 -0.28992 -0.22671 -0.13367 49 1PY 0.14528 0.27405 -0.37595 0.50136 0.20657 50 1PZ 0.14767 0.47244 -0.11938 -0.40690 -0.11402 51 1D 0 0.03313 0.02558 -0.00653 0.02091 0.03753 52 1D+1 0.00040 -0.11687 0.06178 0.04022 0.02321 53 1D-1 0.02377 0.00655 -0.10291 0.27883 0.12168 54 1D+2 0.02121 -0.00254 -0.09275 0.22017 0.05559 55 1D-2 -0.05041 -0.05662 0.07531 -0.02962 -0.03274 56 18 H 1S 0.00505 0.00208 0.00512 0.00375 0.00323 57 19 H 1S 0.01239 0.00838 0.00325 0.00744 -0.00491 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S 0.08453 0.01662 -0.18043 -0.16229 -0.01526 2 1PX 0.01877 -0.08716 -0.14977 -0.00950 -0.09690 3 1PY 0.09828 -0.06173 -0.10915 -0.05046 0.04198 4 1PZ -0.20758 -0.10489 0.33899 0.35699 0.10157 5 2 C 1S 0.04437 -0.23291 0.40810 0.06765 -0.10982 6 1PX 0.21402 0.52597 0.17946 -0.31020 0.10583 7 1PY 0.35602 -0.25548 0.18673 -0.31440 -0.13049 8 1PZ -0.21275 0.15345 0.40127 0.27937 0.16718 9 3 C 1S -0.10671 -0.01365 -0.16740 0.11744 0.24682 10 1PX 0.22268 -0.03980 0.14880 -0.15748 -0.22672 11 1PY 0.22707 -0.04157 0.40628 -0.22504 0.24379 12 1PZ 0.04318 -0.22540 0.06122 -0.10565 0.18510 13 4 C 1S -0.15732 0.01036 -0.08577 -0.17955 -0.12838 14 1PX 0.31863 0.17972 0.02237 0.33904 -0.21055 15 1PY 0.11852 -0.09460 0.11968 0.01973 0.19390 16 1PZ -0.09923 -0.08328 0.03590 -0.15845 0.36933 17 5 C 1S 0.01272 0.09242 0.16619 0.08282 -0.17154 18 1PX 0.27294 0.06874 0.08691 0.29833 -0.19539 19 1PY 0.35654 -0.04693 -0.17891 0.22016 0.31048 20 1PZ -0.24586 -0.08216 0.03648 -0.20872 -0.01000 21 6 C 1S 0.12856 -0.00389 -0.11283 0.07701 0.15384 22 1PX -0.03741 0.07497 0.00155 -0.11528 -0.00819 23 1PY 0.26922 -0.08274 -0.15659 0.16930 0.34384 24 1PZ -0.14217 -0.00396 0.13668 -0.02965 -0.02400 25 7 H 1S 0.04494 -0.04401 0.08804 -0.04243 0.11410 26 8 H 1S 0.12805 -0.08020 -0.00558 0.01758 0.06730 27 9 H 1S 0.01176 -0.11766 0.01487 0.00960 0.08994 28 10 C 1S -0.05153 -0.04351 0.03096 -0.01015 -0.00687 29 1PX 0.07533 0.10323 0.01091 0.01418 -0.01964 30 1PY 0.04880 -0.04968 0.04214 -0.04372 0.01478 31 1PZ -0.04944 0.02035 0.05820 0.00184 0.07657 32 11 C 1S -0.04350 0.00438 -0.01600 0.02910 -0.00592 33 1PX 0.05241 -0.00959 0.02880 0.01250 -0.05705 34 1PY 0.07619 -0.00050 0.03847 -0.02152 0.06987 35 1PZ -0.01629 -0.04695 0.01231 -0.05215 0.02383 36 12 H 1S 0.01263 0.08999 -0.00459 0.04251 -0.19331 37 13 H 1S 0.10844 0.02648 -0.09707 -0.05648 -0.06403 38 14 H 1S -0.09092 -0.04302 -0.02508 -0.10326 0.09457 39 15 O 1S -0.00271 0.11393 0.02646 -0.01237 0.03428 40 1PX -0.05521 0.41945 0.00040 -0.01624 0.15708 41 1PY -0.03958 -0.16191 -0.03853 0.08529 -0.04835 42 1PZ 0.02122 0.17415 -0.04092 -0.07027 0.03695 43 16 O 1S 0.00761 -0.00622 -0.00474 0.01856 0.00579 44 1PX -0.00442 -0.00561 0.00373 -0.00190 -0.02461 45 1PY -0.02312 0.06980 0.01809 -0.04215 0.01366 46 1PZ -0.01318 0.06803 0.01597 0.00443 0.02532 47 17 S 1S -0.00562 0.05722 0.00911 -0.01846 0.01771 48 1PX -0.00963 0.00624 -0.00584 -0.03201 0.03657 49 1PY -0.01596 -0.12830 0.00343 -0.03440 -0.07937 50 1PZ 0.03373 -0.19582 -0.03085 0.06340 -0.04852 51 1D 0 -0.04738 -0.04750 0.01911 -0.02861 0.00359 52 1D+1 0.01036 0.12049 0.04409 -0.02959 0.03305 53 1D-1 0.01356 -0.12341 -0.02701 -0.00345 -0.04875 54 1D+2 -0.02182 0.11379 0.04007 -0.00247 0.01184 55 1D-2 0.02816 0.09010 0.02322 0.02448 0.07230 56 18 H 1S 0.03744 0.05137 -0.01288 0.05759 -0.14451 57 19 H 1S -0.08582 0.02886 -0.13682 0.07012 -0.01526 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S -0.03778 0.31212 -0.24015 0.09551 0.03577 2 1PX -0.11051 -0.12833 0.01336 -0.10042 -0.06235 3 1PY 0.06578 0.33123 -0.02518 0.15912 0.16645 4 1PZ 0.18138 0.16328 -0.07587 0.17992 0.09515 5 2 C 1S 0.18905 -0.29180 -0.11817 0.14619 0.07559 6 1PX 0.08495 -0.05374 -0.03179 0.11242 0.01398 7 1PY 0.04430 0.21974 0.14642 -0.19480 -0.10028 8 1PZ 0.12137 0.13891 0.20027 -0.12670 -0.03934 9 3 C 1S -0.33719 -0.02966 -0.16514 -0.13242 0.28924 10 1PX 0.16793 0.00959 -0.12680 -0.17924 0.27652 11 1PY -0.12129 -0.06555 0.00573 0.01069 0.08471 12 1PZ -0.23701 -0.04431 0.07059 0.11686 -0.14836 13 4 C 1S 0.41283 -0.02616 -0.04387 0.00997 -0.20208 14 1PX -0.03191 0.02711 -0.08765 0.02018 -0.19363 15 1PY -0.31285 -0.05798 -0.08756 0.06011 -0.21211 16 1PZ -0.08512 -0.06914 0.02487 0.00492 0.02142 17 5 C 1S -0.26956 0.11249 -0.34003 -0.00470 -0.13816 18 1PX -0.26759 0.03136 0.05498 0.01733 0.01561 19 1PY 0.21647 -0.05320 -0.16860 -0.05708 -0.10506 20 1PZ 0.03813 0.07377 -0.21582 -0.00251 -0.12231 21 6 C 1S 0.11868 -0.40278 0.05563 -0.38238 -0.08613 22 1PX -0.02907 -0.13616 0.09289 0.02034 -0.05646 23 1PY 0.32822 0.18462 0.00221 0.17314 0.11178 24 1PZ 0.02982 0.23832 -0.22754 -0.17568 0.10107 25 7 H 1S -0.12337 -0.03247 0.03653 0.07054 -0.00406 26 8 H 1S 0.10953 0.03687 0.18619 0.04845 0.11304 27 9 H 1S -0.08654 0.47498 0.29956 -0.31761 -0.13514 28 10 C 1S 0.06978 -0.01045 0.09764 0.09205 -0.16280 29 1PX -0.01996 -0.00673 -0.17943 -0.20125 0.36753 30 1PY -0.05370 -0.02123 -0.01183 -0.01206 0.10841 31 1PZ 0.00258 -0.00780 0.11777 0.12970 -0.17327 32 11 C 1S -0.07985 0.03264 0.02678 -0.01776 0.13261 33 1PX 0.01918 0.00051 -0.07248 0.01563 -0.20588 34 1PY 0.04171 -0.05744 -0.09911 0.04650 -0.25420 35 1PZ -0.02226 -0.02930 -0.01517 0.02317 -0.01600 36 12 H 1S -0.06106 -0.09973 0.52424 0.03484 0.22874 37 13 H 1S -0.10503 0.09972 0.17510 0.45378 -0.02305 38 14 H 1S 0.03572 -0.03184 0.06918 -0.00640 0.15665 39 15 O 1S 0.00356 0.00699 0.00645 0.00234 -0.00501 40 1PX 0.00458 0.03198 0.01078 0.03806 0.01861 41 1PY -0.02253 -0.02336 -0.02460 -0.01911 -0.01338 42 1PZ -0.02201 0.02156 -0.01693 -0.02821 -0.03600 43 16 O 1S 0.00343 -0.00171 -0.00406 -0.00808 -0.00319 44 1PX -0.02292 -0.00613 -0.01983 0.07466 0.01914 45 1PY -0.00002 0.01691 0.00817 0.00420 -0.01409 46 1PZ 0.00027 0.02445 -0.00643 -0.04444 -0.04843 47 17 S 1S 0.00443 0.00450 0.00036 0.02000 0.00552 48 1PX 0.04132 0.00287 0.02209 -0.02459 0.00009 49 1PY -0.02745 -0.00318 0.01332 0.00082 0.00051 50 1PZ 0.00286 -0.02138 0.00914 -0.00365 0.00810 51 1D 0 0.02091 0.02859 -0.07600 -0.07259 -0.18683 52 1D+1 -0.02226 0.05842 -0.04426 0.08821 -0.06455 53 1D-1 0.00406 -0.07648 -0.08187 0.07008 0.06671 54 1D+2 -0.03467 0.09194 0.09975 -0.19786 -0.10213 55 1D-2 0.03782 0.05925 0.02288 -0.31728 -0.14760 56 18 H 1S 0.09202 0.04459 0.00444 -0.02653 -0.02502 57 19 H 1S 0.00533 0.03764 0.02826 0.04624 -0.17590 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S -0.12949 -0.16103 -0.17493 -0.13657 -0.27380 2 1PX 0.01090 0.01456 0.04272 -0.04235 -0.02993 3 1PY -0.02649 -0.07032 -0.07193 0.33402 0.29042 4 1PZ 0.00409 0.03089 -0.10046 -0.05582 -0.11726 5 2 C 1S -0.05875 0.06438 -0.06132 0.08655 -0.01814 6 1PX -0.09663 -0.04562 0.00207 0.02192 0.03621 7 1PY 0.02948 -0.02226 0.08445 -0.13123 -0.01184 8 1PZ 0.14979 0.06691 0.12129 -0.15959 0.04096 9 3 C 1S 0.22207 0.08487 -0.08104 -0.00175 -0.00154 10 1PX 0.19208 0.11738 -0.01593 -0.04568 -0.01048 11 1PY -0.02094 0.01460 0.00330 0.00675 0.06590 12 1PZ -0.15212 -0.07780 0.00265 0.04148 0.03275 13 4 C 1S 0.25961 -0.04845 -0.21392 -0.07009 -0.01158 14 1PX 0.06743 -0.05787 -0.09512 -0.01784 0.05493 15 1PY 0.24279 -0.09987 -0.26678 -0.01610 0.05969 16 1PZ 0.07642 -0.02556 -0.10735 -0.01986 -0.00238 17 5 C 1S -0.08600 0.10646 0.10758 -0.02282 0.17115 18 1PX -0.00474 -0.08760 -0.00325 0.09769 -0.03743 19 1PY -0.04781 0.09781 0.20456 -0.03566 -0.01194 20 1PZ 0.01946 0.15762 0.16239 0.02007 0.05451 21 6 C 1S -0.02857 -0.16846 0.12183 -0.01295 0.01041 22 1PX 0.06929 0.13874 0.05864 -0.05204 0.01900 23 1PY -0.02156 -0.03191 -0.10522 -0.03729 -0.17093 24 1PZ -0.16714 -0.40661 -0.13363 0.12583 0.05890 25 7 H 1S -0.16580 -0.05499 0.04369 0.04011 -0.26992 26 8 H 1S 0.06922 0.04973 0.08002 0.40554 0.46933 27 9 H 1S 0.16378 -0.00387 0.14530 -0.21582 0.01037 28 10 C 1S -0.11133 -0.03602 0.02665 -0.00194 0.00286 29 1PX 0.25779 0.14586 -0.04210 -0.04764 -0.07036 30 1PY -0.06197 0.01504 0.03447 0.00075 -0.30682 31 1PZ -0.20517 -0.08617 0.05188 0.03050 -0.13395 32 11 C 1S -0.15229 0.05674 0.13146 0.02433 -0.01106 33 1PX 0.10231 -0.05461 -0.08862 -0.03032 -0.04866 34 1PY 0.31196 -0.09234 -0.32595 -0.05568 0.06181 35 1PZ 0.12374 -0.01546 -0.12484 -0.00412 0.06839 36 12 H 1S 0.07774 -0.25179 -0.28160 0.05443 -0.14502 37 13 H 1S 0.16805 0.48509 0.02380 -0.11172 -0.07240 38 14 H 1S 0.00663 0.02712 0.00490 0.01770 0.04799 39 15 O 1S -0.00326 0.00303 0.00026 0.01262 -0.00109 40 1PX 0.02199 -0.04364 0.05758 -0.08090 0.05096 41 1PY 0.00794 0.02822 -0.02237 0.07290 -0.03196 42 1PZ -0.02471 0.02771 -0.02978 0.07232 -0.03315 43 16 O 1S -0.00700 0.00727 -0.00749 0.00935 -0.00356 44 1PX 0.09517 -0.10753 0.11287 0.00270 -0.01436 45 1PY 0.03894 -0.00573 0.02777 0.03409 -0.02742 46 1PZ 0.02458 0.04455 -0.01319 0.12923 -0.07141 47 17 S 1S 0.02124 -0.02358 0.03662 -0.02046 0.00607 48 1PX -0.03086 0.04208 -0.03920 -0.01588 0.00463 49 1PY -0.00337 0.01148 -0.02193 0.01498 -0.00549 50 1PZ -0.00762 -0.00082 -0.00605 0.02291 -0.01906 51 1D 0 0.25706 0.09186 0.13749 0.58080 -0.38305 52 1D+1 0.28821 -0.26217 0.37251 0.13307 -0.11125 53 1D-1 -0.07721 -0.03835 0.02049 -0.23727 0.14522 54 1D+2 -0.09239 0.20458 -0.24710 0.28798 -0.12266 55 1D-2 -0.31080 0.38897 -0.35160 0.07028 0.02328 56 18 H 1S -0.13045 0.01195 0.16470 0.00477 -0.08683 57 19 H 1S 0.00636 -0.06439 -0.03124 0.02331 0.28102 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S -0.17216 -0.04794 0.00816 0.00703 0.00079 2 1PX -0.01316 0.00480 -0.00794 -0.01031 0.00965 3 1PY 0.19131 0.01841 -0.01201 0.03180 0.00167 4 1PZ -0.07575 -0.01259 0.02713 0.01220 0.01427 5 2 C 1S -0.09310 -0.01586 0.03789 -0.01960 0.07523 6 1PX -0.04086 -0.03148 0.00593 0.02054 -0.07346 7 1PY -0.07071 0.01593 -0.00033 -0.02659 -0.03620 8 1PZ 0.03649 0.04188 0.00764 0.00619 -0.07705 9 3 C 1S 0.04333 -0.02002 0.13365 0.01707 0.03106 10 1PX -0.04476 0.10849 0.11170 -0.01263 -0.00398 11 1PY -0.15150 -0.09999 0.11245 0.00822 -0.00749 12 1PZ -0.07287 -0.13656 -0.01148 0.00848 0.01483 13 4 C 1S 0.15734 0.09447 0.00553 -0.00626 0.03272 14 1PX 0.00808 0.13284 -0.11160 -0.02730 -0.01526 15 1PY 0.08047 -0.00201 0.10536 0.01676 0.04679 16 1PZ 0.04371 -0.09580 0.13922 0.01280 0.03185 17 5 C 1S 0.03952 0.07008 -0.06555 -0.07637 -0.05982 18 1PX -0.08175 0.01269 -0.04276 0.06469 0.00949 19 1PY -0.03782 0.01442 -0.04776 -0.09729 0.00100 20 1PZ 0.04228 0.02433 -0.02540 -0.01952 0.09695 21 6 C 1S -0.00258 0.00078 -0.01589 -0.03748 -0.01604 22 1PX 0.02306 0.00774 0.00853 -0.01429 -0.00064 23 1PY -0.09002 -0.04281 0.02635 0.00622 0.00863 24 1PZ 0.01488 -0.00793 -0.01488 0.00690 -0.03250 25 7 H 1S 0.30902 0.53180 0.12103 -0.02072 -0.03270 26 8 H 1S 0.29733 0.04905 -0.01795 0.01871 -0.00095 27 9 H 1S 0.03940 0.02750 -0.02793 0.00066 -0.06934 28 10 C 1S 0.03006 -0.42348 -0.33731 0.01478 0.03894 29 1PX 0.11645 -0.12982 -0.07395 0.00921 0.03594 30 1PY 0.39960 0.16212 -0.16428 -0.00630 0.01536 31 1PZ 0.16693 0.19307 -0.04311 -0.00903 -0.02038 32 11 C 1S 0.00099 -0.18422 -0.23623 0.00233 -0.13991 33 1PX 0.29487 -0.25640 0.27313 0.02587 0.00874 34 1PY 0.11081 0.05006 -0.18875 -0.00786 -0.04846 35 1PZ -0.13732 0.20866 -0.29176 -0.01754 -0.03129 36 12 H 1S -0.04947 -0.06092 0.05148 0.11763 -0.01430 37 13 H 1S -0.01799 0.00233 0.02537 0.01516 0.03242 38 14 H 1S -0.31396 0.38571 -0.14382 -0.02469 0.09205 39 15 O 1S -0.00288 -0.00184 -0.00283 0.01497 0.01350 40 1PX 0.04289 0.00413 0.00091 0.05263 -0.12011 41 1PY -0.01519 0.00495 -0.01146 0.04940 0.13477 42 1PZ -0.01753 -0.00512 -0.00630 0.05035 0.00898 43 16 O 1S -0.00298 0.00005 -0.00126 -0.00511 0.00484 44 1PX -0.00818 -0.00496 -0.00568 -0.05632 0.01972 45 1PY -0.00908 -0.00576 0.00475 -0.01628 -0.03802 46 1PZ -0.03414 -0.01030 0.00342 -0.05705 -0.03460 47 17 S 1S 0.00435 0.00028 -0.00023 0.00519 -0.01852 48 1PX 0.00692 -0.00199 0.00719 -0.00425 -0.00576 49 1PY -0.00486 0.00054 -0.00228 0.03606 0.06203 50 1PZ -0.01782 -0.00046 -0.00940 0.03308 0.10414 51 1D 0 -0.18305 -0.03944 0.03562 0.24172 -0.47478 52 1D+1 -0.09408 0.02498 -0.09585 0.30059 0.66808 53 1D-1 0.06491 0.04299 -0.00257 0.42834 -0.16266 54 1D+2 -0.06187 -0.03947 -0.00553 -0.52266 0.30822 55 1D-2 -0.00748 0.05236 -0.03294 0.57781 0.22718 56 18 H 1S 0.13605 -0.11591 0.54724 0.01857 0.14069 57 19 H 1S -0.38149 0.20879 0.38817 -0.00817 -0.05956 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S 0.00183 -0.00402 2 1PX 0.00248 -0.00171 3 1PY -0.02700 -0.00297 4 1PZ 0.01704 0.00071 5 2 C 1S 0.05209 -0.02746 6 1PX -0.00780 0.03131 7 1PY 0.02087 0.00338 8 1PZ -0.00421 0.02847 9 3 C 1S 0.01064 -0.00210 10 1PX 0.12367 0.00008 11 1PY 0.03510 0.00226 12 1PZ -0.06154 -0.00324 13 4 C 1S -0.02691 0.00654 14 1PX -0.12059 -0.00980 15 1PY -0.17716 0.00119 16 1PZ -0.01583 0.00064 17 5 C 1S -0.07369 -0.03948 18 1PX -0.02610 0.02423 19 1PY 0.01267 -0.00177 20 1PZ 0.03222 0.04143 21 6 C 1S 0.00937 -0.00224 22 1PX 0.00267 -0.00189 23 1PY 0.02587 0.00382 24 1PZ -0.02666 -0.01066 25 7 H 1S 0.16717 0.00017 26 8 H 1S -0.02271 0.00010 27 9 H 1S -0.02542 0.01386 28 10 C 1S -0.27161 -0.00066 29 1PX -0.08485 0.00028 30 1PY -0.06367 0.00002 31 1PZ 0.02227 0.00079 32 11 C 1S 0.50614 -0.00074 33 1PX 0.12819 0.00313 34 1PY 0.15226 0.00044 35 1PZ -0.01069 -0.00127 36 12 H 1S 0.03153 0.00675 37 13 H 1S 0.01487 0.00618 38 14 H 1S -0.48813 -0.00164 39 15 O 1S 0.00293 -0.01706 40 1PX -0.03537 0.05648 41 1PY 0.03008 -0.08043 42 1PZ -0.00099 -0.02621 43 16 O 1S 0.00078 0.13330 44 1PX 0.00635 -0.00681 45 1PY -0.00608 -0.30373 46 1PZ -0.00688 0.16191 47 17 S 1S -0.00298 -0.06903 48 1PX 0.00292 0.04033 49 1PY 0.01648 -0.22335 50 1PZ 0.02918 0.10471 51 1D 0 -0.08907 0.07370 52 1D+1 0.16758 0.08502 53 1D-1 -0.04601 0.71639 54 1D+2 0.06922 0.47441 55 1D-2 0.04520 -0.16689 56 18 H 1S -0.36974 0.00160 57 19 H 1S 0.29070 0.00036 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12912 2 1PX 0.01872 1.03394 3 1PY -0.06714 -0.00362 1.07395 4 1PZ -0.01085 0.01148 -0.01818 1.01317 5 2 C 1S 0.23390 0.08734 0.15155 -0.41272 1.10019 6 1PX -0.10696 0.12908 -0.03961 0.18845 0.09158 7 1PY -0.15128 -0.05662 -0.00009 0.24467 -0.06474 8 1PZ 0.42365 0.19598 0.22227 -0.56573 -0.01400 9 3 C 1S -0.01073 0.00017 -0.00928 0.02199 0.24064 10 1PX 0.00985 0.00579 0.01214 -0.02617 -0.26260 11 1PY 0.01213 -0.01789 0.00635 -0.03260 -0.34735 12 1PZ 0.00424 0.02749 0.02317 -0.00110 -0.04102 13 4 C 1S -0.01416 -0.04761 -0.02037 -0.01163 -0.00991 14 1PX 0.00388 0.06436 0.02079 0.03133 -0.01030 15 1PY 0.01032 0.02671 0.01057 -0.00058 0.01058 16 1PZ -0.00229 -0.03700 -0.01104 -0.00975 0.00852 17 5 C 1S -0.00258 0.01458 -0.00966 0.00294 -0.03820 18 1PX -0.00259 -0.04842 -0.01038 -0.02164 0.01040 19 1PY 0.01091 -0.03257 0.02189 0.01310 0.01905 20 1PZ 0.00671 -0.02851 -0.02243 0.00015 0.02172 21 6 C 1S 0.31990 -0.18722 0.34617 0.32021 0.00155 22 1PX 0.18839 0.74420 0.33998 0.41168 -0.01792 23 1PY -0.34964 0.34272 -0.18490 -0.29110 -0.00453 24 1PZ -0.31519 0.40985 -0.24481 -0.08288 0.00184 25 7 H 1S 0.00380 0.00149 0.00344 -0.00533 -0.02087 26 8 H 1S 0.58245 0.11018 -0.76095 0.16539 -0.02252 27 9 H 1S -0.01965 -0.00910 -0.01161 0.02687 0.55243 28 10 C 1S 0.01544 -0.00214 0.00804 -0.02544 -0.01917 29 1PX -0.03699 -0.01089 -0.01941 0.05632 0.01497 30 1PY 0.01325 0.01941 0.01076 -0.01612 0.03500 31 1PZ -0.02208 -0.02772 -0.01538 0.02691 -0.00845 32 11 C 1S 0.00207 0.01002 0.00280 0.00243 0.01741 33 1PX -0.00439 -0.02213 -0.00621 -0.00690 -0.01000 34 1PY -0.00189 -0.00493 -0.00270 -0.00186 -0.02095 35 1PZ -0.00533 -0.01383 -0.00474 -0.00456 -0.01034 36 12 H 1S 0.03753 -0.02536 0.03148 0.02643 0.01372 37 13 H 1S -0.01598 0.01192 -0.01500 -0.01282 0.04393 38 14 H 1S -0.00112 -0.01528 -0.00460 -0.00463 0.00485 39 15 O 1S 0.00868 0.03897 0.00580 -0.00552 0.07381 40 1PX 0.01607 0.00708 -0.00591 -0.01477 0.32778 41 1PY 0.03122 0.01096 0.00902 -0.03927 -0.08624 42 1PZ -0.06326 -0.03375 -0.03054 0.07994 0.17585 43 16 O 1S -0.00217 -0.00834 -0.00248 0.00432 0.00094 44 1PX 0.00442 -0.04122 -0.00759 -0.01505 0.00189 45 1PY 0.00398 0.00538 0.00440 -0.01426 -0.00001 46 1PZ 0.00006 -0.05611 -0.00960 -0.01319 -0.01170 47 17 S 1S 0.00045 0.01199 0.00372 -0.00239 0.04105 48 1PX -0.01457 0.08340 0.01262 0.03382 0.00562 49 1PY 0.00785 0.07308 0.01269 0.00028 -0.03730 50 1PZ -0.00565 0.08163 0.00883 0.03638 -0.01320 51 1D 0 0.00566 0.02721 0.00658 -0.00349 -0.01049 52 1D+1 -0.00533 0.02234 0.00240 0.01022 -0.00698 53 1D-1 0.00422 0.00528 0.00621 -0.00711 -0.00614 54 1D+2 0.00888 0.02246 0.00645 -0.01295 0.00748 55 1D-2 0.00646 -0.01048 0.00081 -0.01046 -0.00234 56 18 H 1S -0.00086 0.00532 0.00097 0.00250 -0.00750 57 19 H 1S -0.00674 0.00129 -0.00454 0.01275 0.05585 6 7 8 9 10 6 1PX 0.81678 7 1PY 0.02171 0.97643 8 1PZ -0.08202 0.07713 0.95004 9 3 C 1S 0.26974 0.38218 0.03268 1.10902 10 1PX -0.16341 -0.37861 -0.00497 -0.02339 0.97873 11 1PY -0.38365 -0.40473 -0.05984 -0.01161 -0.00458 12 1PZ -0.01532 -0.07589 0.10856 0.00961 0.00789 13 4 C 1S -0.02218 -0.01771 -0.01004 0.27932 -0.16003 14 1PX 0.00593 -0.02709 -0.00621 0.17068 0.04113 15 1PY 0.02642 0.01546 0.00190 -0.31958 0.13441 16 1PZ 0.01751 0.02443 0.00673 -0.30145 0.20972 17 5 C 1S 0.02457 -0.01273 -0.00723 -0.01489 0.00568 18 1PX -0.07105 0.00577 -0.02726 -0.02663 0.01128 19 1PY -0.01127 -0.02390 0.02836 -0.00128 0.01111 20 1PZ -0.03962 0.02513 -0.04281 0.01866 -0.00269 21 6 C 1S -0.00325 -0.00269 -0.00649 -0.01524 0.00748 22 1PX 0.01594 -0.01593 -0.00475 -0.04212 0.04169 23 1PY -0.00123 -0.00101 0.02133 -0.01463 0.00607 24 1PZ 0.01247 -0.02565 0.02002 -0.00537 0.00965 25 7 H 1S -0.01543 -0.02245 -0.00192 -0.00921 -0.01596 26 8 H 1S 0.01324 0.00186 -0.01858 0.02750 -0.02895 27 9 H 1S 0.26439 -0.56355 -0.50950 -0.01624 0.02105 28 10 C 1S -0.00937 -0.00345 0.00856 0.33601 0.42335 29 1PX 0.02498 0.02294 0.00646 -0.44965 -0.18819 30 1PY -0.00467 0.02056 -0.00010 -0.04001 -0.22887 31 1PZ 0.02008 -0.01743 0.00054 0.27462 0.62812 32 11 C 1S 0.02266 0.02750 0.00434 -0.01144 0.00226 33 1PX -0.00800 -0.01512 -0.00113 -0.00698 0.00413 34 1PY -0.03498 -0.03114 -0.00518 0.02213 -0.01788 35 1PZ -0.00083 -0.01191 0.00103 0.01897 -0.00990 36 12 H 1S -0.00247 0.00161 0.00418 0.03865 -0.01967 37 13 H 1S -0.01326 -0.02705 0.07542 0.00303 -0.00070 38 14 H 1S 0.00095 0.00723 0.00049 -0.01609 0.00651 39 15 O 1S -0.24945 0.09529 -0.10660 0.01043 0.00283 40 1PX -0.55012 0.28007 -0.30245 -0.04710 0.02907 41 1PY 0.19591 0.07716 0.06375 -0.05067 0.02411 42 1PZ -0.36443 0.12148 -0.01430 0.00135 0.00468 43 16 O 1S 0.00192 0.00104 0.00244 0.00331 -0.00318 44 1PX -0.03653 0.01848 -0.01055 0.01190 -0.01240 45 1PY 0.02369 -0.01246 -0.00434 -0.01180 0.00787 46 1PZ 0.05185 -0.02177 0.01644 0.00688 -0.01015 47 17 S 1S -0.07612 0.02241 -0.04562 -0.00842 0.00363 48 1PX 0.05048 -0.03882 0.01300 -0.02588 0.01863 49 1PY 0.00771 0.00366 0.01968 -0.00677 0.01820 50 1PZ -0.04222 0.03479 0.00334 0.00262 0.01352 51 1D 0 0.01559 -0.00464 0.00609 -0.00215 0.00503 52 1D+1 0.01097 -0.00872 0.00547 -0.00087 0.00211 53 1D-1 0.03282 -0.01842 0.01013 -0.00549 0.00302 54 1D+2 -0.03383 0.01885 -0.01118 -0.00868 0.00714 55 1D-2 -0.01111 0.00575 -0.00340 0.00889 -0.00825 56 18 H 1S -0.00851 -0.01231 -0.00229 0.05397 -0.02329 57 19 H 1S 0.04936 0.06357 0.00037 -0.00581 -0.00644 11 12 13 14 15 11 1PY 0.97778 12 1PZ -0.00833 0.98159 13 4 C 1S 0.32445 0.30263 1.08586 14 1PX 0.17076 0.23316 0.00739 0.92592 15 1PY -0.22670 -0.36643 -0.00488 -0.00833 0.95255 16 1PZ -0.38902 -0.13430 -0.00911 0.02574 -0.00379 17 5 C 1S -0.01755 -0.01281 0.23762 -0.37884 -0.11128 18 1PX -0.02783 -0.02915 0.41780 -0.47875 -0.19962 19 1PY 0.00239 -0.00617 0.12985 -0.20471 0.03338 20 1PZ 0.03107 0.01404 -0.18728 0.29988 0.05189 21 6 C 1S 0.00454 -0.00964 -0.00144 0.00041 -0.00247 22 1PX 0.05758 0.00617 0.00856 -0.00687 -0.03095 23 1PY 0.01065 -0.01345 0.00096 0.00744 -0.01129 24 1PZ 0.01544 0.00514 0.00771 -0.01643 0.00238 25 7 H 1S -0.01457 -0.00289 0.05440 0.03092 -0.05054 26 8 H 1S -0.03024 -0.00818 0.00664 -0.00371 -0.00630 27 9 H 1S 0.02164 -0.00322 0.03595 0.02151 -0.03491 28 10 C 1S 0.04176 -0.25458 -0.01074 -0.00627 0.00718 29 1PX -0.23185 0.62753 0.01533 0.00002 -0.01898 30 1PY 0.29772 -0.24496 -0.02092 0.00115 0.01630 31 1PZ -0.23886 0.39341 -0.01399 -0.00430 0.01530 32 11 C 1S -0.01331 -0.00976 0.33657 0.22185 0.42957 33 1PX -0.00157 0.00147 -0.23675 0.20752 -0.46123 34 1PY 0.02120 0.02090 -0.46204 -0.45954 -0.26161 35 1PZ 0.00632 0.01789 -0.11374 0.23620 -0.40099 36 12 H 1S 0.03720 0.03230 0.00204 -0.00205 0.00590 37 13 H 1S -0.00183 0.00430 0.02521 -0.03735 -0.00739 38 14 H 1S -0.01908 -0.01536 -0.01016 0.01443 -0.00903 39 15 O 1S -0.02815 0.01215 -0.00983 0.00928 0.00638 40 1PX 0.05653 -0.00398 -0.01245 0.02200 -0.00064 41 1PY 0.06310 -0.00666 -0.01483 0.01881 0.00701 42 1PZ -0.00996 0.00419 -0.02380 0.01963 0.01384 43 16 O 1S -0.00617 0.00054 -0.00443 0.00525 0.00120 44 1PX -0.01341 -0.00009 -0.01641 0.01442 0.00983 45 1PY 0.02310 -0.00370 0.01950 -0.01810 -0.01207 46 1PZ -0.00449 -0.00264 -0.00207 0.00339 -0.00133 47 17 S 1S 0.01235 -0.00261 0.01137 -0.00782 -0.01250 48 1PX 0.03118 -0.00368 0.01273 -0.02770 -0.00020 49 1PY 0.00495 0.01077 -0.00018 -0.00950 0.01002 50 1PZ -0.02414 0.01648 -0.01769 0.02781 0.01026 51 1D 0 -0.00016 0.00387 -0.01342 0.01968 0.00773 52 1D+1 -0.00822 -0.00119 0.00294 -0.01515 0.00135 53 1D-1 0.01187 -0.00185 0.00761 -0.01189 -0.00389 54 1D+2 0.01165 0.00075 0.01243 -0.02199 -0.00664 55 1D-2 -0.00892 -0.00071 0.00568 -0.01198 -0.00145 56 18 H 1S 0.05605 0.04917 -0.00770 -0.02321 -0.00228 57 19 H 1S 0.01558 0.01043 -0.01685 -0.01096 0.01565 16 17 18 19 20 16 1PZ 0.94797 17 5 C 1S 0.17446 1.13437 18 1PX 0.32756 -0.06424 1.08974 19 1PY 0.07800 0.03827 -0.01680 1.06049 20 1PZ 0.00435 -0.01726 0.02610 0.05201 1.13005 21 6 C 1S 0.00412 0.23649 0.03825 -0.43480 0.17208 22 1PX 0.02132 -0.04854 0.18107 0.07854 0.03882 23 1PY 0.01337 0.41053 0.07714 -0.59011 0.29128 24 1PZ -0.00036 -0.17193 0.02250 0.25333 0.00312 25 7 H 1S -0.05003 -0.00842 -0.01351 -0.00259 0.00874 26 8 H 1S 0.00345 0.04376 0.00880 -0.07460 0.02997 27 9 H 1S -0.03590 0.01299 -0.00002 -0.00511 0.00084 28 10 C 1S 0.00751 0.01759 0.03193 0.00851 -0.01430 29 1PX -0.00844 -0.02146 -0.03652 -0.01074 0.01365 30 1PY 0.00703 0.00260 -0.00174 -0.00048 -0.00001 31 1PZ 0.01442 0.01308 0.02559 0.00939 -0.01157 32 11 C 1S 0.10600 -0.01576 -0.01246 -0.01700 -0.00674 33 1PX 0.23736 0.03413 0.01566 0.01375 -0.03372 34 1PY -0.39863 0.00247 0.03721 0.00168 0.00748 35 1PZ 0.55771 -0.00601 -0.02169 0.00450 -0.02943 36 12 H 1S 0.01064 0.53717 -0.28842 0.54077 0.53669 37 13 H 1S 0.00779 -0.01811 -0.00111 0.02730 -0.01694 38 14 H 1S -0.01955 0.05277 0.07238 0.02998 -0.02768 39 15 O 1S 0.00234 0.01393 -0.03407 0.00736 -0.01844 40 1PX 0.01099 -0.01369 0.01273 -0.01008 0.00829 41 1PY -0.00999 -0.02383 0.02828 0.01493 0.06256 42 1PZ 0.00196 -0.02149 0.02006 0.00528 0.04561 43 16 O 1S -0.00049 0.00809 -0.01210 -0.01693 -0.00247 44 1PX 0.00006 -0.09586 0.10909 0.01780 0.15973 45 1PY 0.01158 -0.02863 0.03976 0.01691 0.00698 46 1PZ -0.00082 -0.09199 0.12045 -0.00541 0.12912 47 17 S 1S 0.01803 0.06620 -0.10733 -0.01148 -0.14577 48 1PX -0.03988 0.26113 -0.28319 -0.03824 -0.44860 49 1PY -0.01240 0.05931 -0.09081 0.07780 -0.10601 50 1PZ 0.00120 0.26282 -0.36913 -0.04001 -0.35053 51 1D 0 -0.00845 0.06093 -0.10868 -0.00660 -0.07615 52 1D+1 -0.00567 0.08327 -0.09437 -0.01862 -0.13978 53 1D-1 0.00226 -0.01310 0.01933 0.04940 0.02001 54 1D+2 0.00180 0.02206 -0.01043 0.00500 -0.05666 55 1D-2 0.00456 -0.02220 0.03617 0.02208 0.03610 56 18 H 1S 0.00922 -0.01969 -0.02394 -0.00883 0.01032 57 19 H 1S 0.01682 0.00498 0.00504 0.00049 -0.00485 21 22 23 24 25 21 6 C 1S 1.10956 22 1PX -0.02595 0.99174 23 1PY -0.01528 0.00322 0.94888 24 1PZ 0.07203 -0.02382 -0.00449 1.04550 25 7 H 1S -0.00126 0.00434 -0.00060 0.00193 0.84308 26 8 H 1S -0.01641 -0.00951 0.00245 0.01247 -0.00255 27 9 H 1S 0.03602 0.02281 -0.02902 -0.02834 0.01900 28 10 C 1S 0.00347 0.00581 0.00357 0.00017 0.55701 29 1PX -0.00721 -0.03094 -0.01018 -0.00691 0.23380 30 1PY 0.00150 0.01320 0.00390 0.00420 -0.58169 31 1PZ 0.00116 -0.02452 -0.00619 -0.01011 -0.51021 32 11 C 1S 0.01429 -0.01023 0.01857 -0.01299 0.00571 33 1PX -0.03192 0.00331 -0.04800 0.01933 0.00527 34 1PY 0.00481 0.02288 0.01429 0.00526 0.00200 35 1PZ -0.03547 -0.01522 -0.05988 0.01624 -0.00140 36 12 H 1S -0.00379 0.00382 0.00283 0.00489 0.00852 37 13 H 1S 0.58186 -0.22751 -0.13356 0.74384 0.00020 38 14 H 1S -0.00349 0.00616 -0.00402 0.00533 -0.00187 39 15 O 1S -0.00546 0.01822 0.00304 0.01283 -0.00015 40 1PX -0.00497 0.07079 0.02518 0.03168 0.00598 41 1PY 0.00100 -0.03237 0.00208 -0.01095 0.00453 42 1PZ -0.02476 0.07899 0.00357 0.04029 0.00147 43 16 O 1S 0.00987 -0.01047 0.01018 -0.01196 -0.00037 44 1PX 0.00093 0.02425 0.01653 0.00771 -0.00022 45 1PY -0.01764 0.01575 -0.02160 0.01708 0.00095 46 1PZ 0.02406 -0.01200 0.02943 -0.02281 -0.00066 47 17 S 1S -0.00781 0.03394 -0.00066 0.01808 0.00049 48 1PX 0.00681 -0.02672 -0.01769 -0.00825 0.00065 49 1PY -0.02456 0.02322 -0.02536 0.03910 0.00136 50 1PZ 0.00844 -0.01312 0.00581 -0.00472 -0.00032 51 1D 0 -0.00105 -0.01367 -0.00183 -0.00257 0.00037 52 1D+1 -0.00001 -0.01453 -0.00363 -0.00835 -0.00141 53 1D-1 -0.01751 0.01077 -0.02716 0.01852 0.00056 54 1D+2 -0.00967 0.01267 -0.00735 0.01353 0.00089 55 1D-2 -0.00535 0.00572 -0.00623 0.00689 -0.00068 56 18 H 1S 0.00224 0.00004 0.00303 -0.00237 0.00691 57 19 H 1S -0.00121 -0.01192 -0.00268 -0.00299 0.00362 26 27 28 29 30 26 8 H 1S 0.83581 27 9 H 1S -0.00729 0.85108 28 10 C 1S -0.00294 -0.00866 1.12114 29 1PX 0.00905 0.00729 0.05941 1.03337 30 1PY -0.00203 -0.00647 0.00404 0.02610 1.12303 31 1PZ 0.00509 -0.00341 -0.03468 0.00162 0.05310 32 11 C 1S 0.00373 -0.00670 -0.01604 -0.00646 -0.01295 33 1PX -0.00583 0.00294 -0.01399 -0.06995 0.04124 34 1PY -0.00042 0.00811 0.00117 0.04840 -0.05209 35 1PZ -0.00640 0.00494 0.00796 -0.08418 0.08745 36 12 H 1S -0.00972 0.00806 -0.00522 0.00488 -0.00044 37 13 H 1S -0.00795 -0.01429 0.00388 -0.00720 0.00211 38 14 H 1S 0.00060 -0.00337 0.00023 -0.00083 0.00707 39 15 O 1S 0.01037 -0.01084 0.00489 0.00635 -0.01181 40 1PX 0.02733 -0.01468 0.01922 0.02856 -0.04967 41 1PY -0.00597 -0.00432 0.00080 0.01005 -0.00996 42 1PZ 0.03004 -0.00398 0.01148 0.01100 -0.02399 43 16 O 1S 0.00255 0.00209 -0.00077 0.00084 0.00099 44 1PX 0.00213 -0.02892 -0.00032 0.00934 -0.00659 45 1PY -0.00601 0.02286 0.00110 -0.00693 0.00299 46 1PZ 0.00030 0.02359 -0.00376 -0.00183 0.00774 47 17 S 1S 0.00474 0.01533 0.00482 -0.00162 -0.00584 48 1PX -0.00020 0.07029 0.00286 -0.01165 0.00285 49 1PY -0.00772 -0.05165 0.00214 -0.00034 -0.00510 50 1PZ 0.01005 -0.05249 0.00190 0.00286 -0.00494 51 1D 0 -0.00153 -0.00840 -0.00070 0.00075 -0.00016 52 1D+1 0.00023 0.00001 0.00044 -0.00252 0.00232 53 1D-1 -0.00731 0.01732 -0.00013 -0.00361 0.00231 54 1D+2 -0.00140 -0.01797 0.00328 0.00030 -0.00517 55 1D-2 -0.00183 -0.02073 0.00004 0.00094 0.00020 56 18 H 1S -0.00003 0.00924 0.00639 0.00327 0.00366 57 19 H 1S 0.00679 0.00194 0.55401 0.47804 0.64879 31 32 33 34 35 31 1PZ 1.03425 32 11 C 1S -0.00583 1.12038 33 1PX -0.09154 0.03168 1.10700 34 1PY 0.07934 0.05604 -0.02073 1.04192 35 1PZ -0.13295 0.01804 -0.05280 0.01403 1.09081 36 12 H 1S -0.00580 -0.01016 -0.00133 0.01412 0.00080 37 13 H 1S -0.00278 -0.00294 0.01198 -0.00276 0.01221 38 14 H 1S 0.00785 0.55475 0.69478 0.21467 -0.35152 39 15 O 1S 0.01921 0.00336 0.00055 -0.00821 0.00393 40 1PX 0.08576 -0.00010 -0.00061 -0.00090 0.00099 41 1PY 0.01821 -0.00295 0.00369 -0.00162 0.00551 42 1PZ 0.03865 0.00330 -0.00553 -0.00477 -0.00480 43 16 O 1S -0.00123 0.00123 0.00099 -0.00423 0.00336 44 1PX 0.00975 -0.00321 -0.01033 0.00859 -0.01504 45 1PY -0.00416 -0.00503 -0.00784 0.01782 -0.01726 46 1PZ -0.01155 -0.00521 -0.00975 0.01577 -0.01749 47 17 S 1S 0.01130 0.00322 0.00049 -0.00475 0.00272 48 1PX -0.00204 0.01257 0.04424 -0.05174 0.07104 49 1PY 0.00407 0.00124 0.01275 -0.01335 0.01788 50 1PZ 0.00549 0.01593 0.02511 -0.05221 0.05340 51 1D 0 -0.00062 0.00479 0.00728 -0.01568 0.01666 52 1D+1 -0.00224 0.00365 0.00894 -0.00991 0.01260 53 1D-1 -0.00350 -0.00457 0.00022 0.00788 -0.00600 54 1D+2 0.00786 -0.00181 0.00057 0.00591 -0.00354 55 1D-2 -0.00021 -0.00260 -0.00441 0.00787 -0.00995 56 18 H 1S 0.00132 0.55683 -0.32754 0.52079 0.52326 57 19 H 1S 0.06852 0.00114 0.00581 -0.00734 -0.00624 36 37 38 39 40 36 12 H 1S 0.82108 37 13 H 1S -0.01278 0.85033 38 14 H 1S 0.00721 0.00587 0.83723 39 15 O 1S 0.01126 0.00620 -0.00167 1.88038 40 1PX -0.01004 0.00415 -0.00321 -0.11773 1.42523 41 1PY 0.03388 0.00087 -0.00366 -0.07160 0.21878 42 1PZ 0.03233 -0.00244 -0.00333 -0.18003 -0.14539 43 16 O 1S -0.00027 -0.00314 -0.00096 0.01446 -0.03206 44 1PX 0.01670 -0.01208 0.00016 -0.06468 -0.00096 45 1PY -0.01322 0.00574 0.00483 0.03686 0.01458 46 1PZ -0.01417 -0.01722 0.00145 0.08436 -0.07195 47 17 S 1S -0.00069 0.01434 0.00183 0.00611 -0.06749 48 1PX -0.03154 0.02801 -0.00349 0.13880 -0.02368 49 1PY 0.02445 0.01579 -0.00024 -0.15331 0.27328 50 1PZ 0.01815 0.02215 -0.00852 -0.13767 0.14197 51 1D 0 0.01338 0.00560 -0.00426 -0.00788 0.03643 52 1D+1 -0.01557 0.00497 0.00067 -0.00180 -0.00986 53 1D-1 0.02341 0.00601 0.00320 0.03890 -0.04718 54 1D+2 -0.01251 0.00855 0.00313 -0.04079 0.13540 55 1D-2 0.00616 -0.00004 0.00282 -0.03545 0.02900 56 18 H 1S 0.01718 -0.00204 0.00719 -0.00078 0.00085 57 19 H 1S -0.00231 -0.00037 0.03325 0.00081 -0.01421 41 42 43 44 45 41 1PY 1.61762 42 1PZ -0.12681 1.64917 43 16 O 1S -0.02765 0.05289 1.88300 44 1PX -0.16024 -0.12494 0.00451 1.73934 45 1PY 0.18939 -0.00910 0.23643 0.06486 1.41170 46 1PZ 0.06939 0.10336 -0.13566 0.00819 0.15229 47 17 S 1S 0.15446 0.03077 0.07824 0.09578 -0.20394 48 1PX 0.40263 0.31237 0.02258 0.42985 -0.20796 49 1PY -0.18183 -0.32204 0.30736 -0.09434 -0.43347 50 1PZ -0.36174 -0.06175 -0.18187 -0.00637 0.58279 51 1D 0 -0.02578 -0.13142 -0.01115 -0.01734 -0.09359 52 1D+1 -0.08902 0.00153 0.00056 -0.18199 -0.05544 53 1D-1 0.15117 0.00295 -0.05278 0.02014 0.26123 54 1D+2 0.02851 -0.15002 -0.05340 0.05847 0.09398 55 1D-2 -0.15867 -0.16010 -0.00355 0.32997 -0.00552 56 18 H 1S 0.00157 -0.00118 0.00036 -0.00053 0.00005 57 19 H 1S -0.00893 -0.00331 0.00117 0.00252 -0.00302 46 47 48 49 50 46 1PZ 1.61867 47 17 S 1S 0.10858 1.85370 48 1PX 0.05020 -0.28158 1.03371 49 1PY 0.55690 -0.14138 0.12086 0.76811 50 1PZ 0.17676 0.10233 0.00621 0.00758 0.80303 51 1D 0 -0.25912 0.00509 0.02899 -0.01666 0.01681 52 1D+1 -0.06764 -0.04025 0.03668 0.04953 0.07979 53 1D-1 0.06778 0.02967 -0.01881 -0.12654 0.07386 54 1D+2 -0.25040 0.07206 -0.05993 -0.10674 0.07593 55 1D-2 -0.04667 0.07059 -0.04441 0.01102 0.03304 56 18 H 1S 0.00053 0.00012 0.00468 0.00010 0.00161 57 19 H 1S 0.00288 -0.00253 -0.00535 -0.00363 -0.00037 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.03000 0.05177 53 1D-1 -0.02661 -0.02403 0.06994 54 1D+2 0.04727 0.00171 0.01427 0.08304 55 1D-2 0.01340 -0.02969 -0.00946 0.03482 0.09436 56 18 H 1S 0.00127 -0.00020 -0.00097 -0.00053 -0.00135 57 19 H 1S -0.00066 0.00097 -0.00128 -0.00266 0.00185 56 57 56 18 H 1S 0.83919 57 19 H 1S -0.00226 0.83930 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12912 2 1PX 0.00000 1.03394 3 1PY 0.00000 0.00000 1.07395 4 1PZ 0.00000 0.00000 0.00000 1.01317 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10019 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.81678 7 1PY 0.00000 0.97643 8 1PZ 0.00000 0.00000 0.95004 9 3 C 1S 0.00000 0.00000 0.00000 1.10902 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97873 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97778 12 1PZ 0.00000 0.98159 13 4 C 1S 0.00000 0.00000 1.08586 14 1PX 0.00000 0.00000 0.00000 0.92592 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95255 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.94797 17 5 C 1S 0.00000 1.13437 18 1PX 0.00000 0.00000 1.08974 19 1PY 0.00000 0.00000 0.00000 1.06049 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13005 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.10956 22 1PX 0.00000 0.99174 23 1PY 0.00000 0.00000 0.94888 24 1PZ 0.00000 0.00000 0.00000 1.04550 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84308 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83581 27 9 H 1S 0.00000 0.85108 28 10 C 1S 0.00000 0.00000 1.12114 29 1PX 0.00000 0.00000 0.00000 1.03337 30 1PY 0.00000 0.00000 0.00000 0.00000 1.12303 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.03425 32 11 C 1S 0.00000 1.12038 33 1PX 0.00000 0.00000 1.10700 34 1PY 0.00000 0.00000 0.00000 1.04192 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.09081 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 O 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.82108 37 13 H 1S 0.00000 0.85033 38 14 H 1S 0.00000 0.00000 0.83723 39 15 O 1S 0.00000 0.00000 0.00000 1.88038 40 1PX 0.00000 0.00000 0.00000 0.00000 1.42523 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.61762 42 1PZ 0.00000 1.64917 43 16 O 1S 0.00000 0.00000 1.88300 44 1PX 0.00000 0.00000 0.00000 1.73934 45 1PY 0.00000 0.00000 0.00000 0.00000 1.41170 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.61867 47 17 S 1S 0.00000 1.85370 48 1PX 0.00000 0.00000 1.03371 49 1PY 0.00000 0.00000 0.00000 0.76811 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80303 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.06488 52 1D+1 0.00000 0.05177 53 1D-1 0.00000 0.00000 0.06994 54 1D+2 0.00000 0.00000 0.00000 0.08304 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09436 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 0.83919 57 19 H 1S 0.00000 0.83930 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03394 3 1PY 1.07395 4 1PZ 1.01317 5 2 C 1S 1.10019 6 1PX 0.81678 7 1PY 0.97643 8 1PZ 0.95004 9 3 C 1S 1.10902 10 1PX 0.97873 11 1PY 0.97778 12 1PZ 0.98159 13 4 C 1S 1.08586 14 1PX 0.92592 15 1PY 0.95255 16 1PZ 0.94797 17 5 C 1S 1.13437 18 1PX 1.08974 19 1PY 1.06049 20 1PZ 1.13005 21 6 C 1S 1.10956 22 1PX 0.99174 23 1PY 0.94888 24 1PZ 1.04550 25 7 H 1S 0.84308 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83723 39 15 O 1S 1.88038 40 1PX 1.42523 41 1PY 1.61762 42 1PZ 1.64917 43 16 O 1S 1.88300 44 1PX 1.73934 45 1PY 1.41170 46 1PZ 1.61867 47 17 S 1S 1.85370 48 1PX 1.03371 49 1PY 0.76811 50 1PZ 0.80303 51 1D 0 0.06488 52 1D+1 0.05177 53 1D-1 0.06994 54 1D+2 0.08304 55 1D-2 0.09436 56 18 H 1S 0.83919 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.156917 8 H 0.164195 9 H 0.148924 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.162771 15 O -0.572395 16 O -0.652713 17 S 1.177460 18 H 0.160813 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005833 11 C -0.036530 15 O -0.572395 16 O -0.652713 17 S 1.177460 APT charges: 1 1 C -0.365460 2 C 0.368577 3 C -0.046813 4 C 0.177798 5 C -0.547229 6 C -0.051666 7 H 0.202104 8 H 0.202666 9 H 0.104675 10 C -0.393365 11 C -0.468797 12 H 0.170821 13 H 0.173206 14 H 0.175469 15 O -0.772970 16 O -0.714674 17 S 1.409616 18 H 0.205941 19 H 0.170109 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473252 3 C -0.046813 4 C 0.177798 5 C -0.376407 6 C 0.121540 10 C -0.021153 11 C -0.087386 15 O -0.772970 16 O -0.714674 17 S 1.409616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268250350D+02 E-N=-6.337254888520D+02 KE=-3.453672806234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398326 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213127 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195067 48 V 0.206949 -0.169116 49 V 0.209804 -0.164205 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672806234D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5155 -0.7666 -0.0915 0.1473 0.2623 0.7305 Low frequencies --- 55.6702 111.0944 177.5277 Diagonal vibrational polarizability: 31.2514509 11.5906340 24.4038110 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 -- 55.6702 111.0944 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 6 -0.01 0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 -0.01 0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 0.04 -0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 6 6 0.03 -0.04 -0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 0.24 -0.21 0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 8 1 -0.04 -0.04 -0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 9 1 -0.04 0.03 -0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 10 6 0.19 -0.16 0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 11 6 -0.11 0.10 -0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.07 -0.04 0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 13 1 0.06 -0.06 -0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 14 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 15 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 16 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 17 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 1 -0.16 0.15 -0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 19 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 4 5 6 A A A Frequencies -- 226.3983 293.3062 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 0.10 -0.20 0.10 -0.07 0.02 -0.05 0.00 2 6 0.02 -0.04 0.02 -0.06 0.05 -0.07 0.05 -0.03 0.01 3 6 -0.04 0.00 -0.08 -0.10 0.08 -0.04 0.03 -0.03 -0.01 4 6 -0.09 0.00 -0.11 -0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 -0.01 -0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 0.08 0.02 -0.02 0.12 0.01 -0.13 -0.06 -0.07 7 1 0.10 -0.15 0.14 0.14 0.16 0.15 0.27 0.37 0.03 8 1 0.46 0.13 0.23 -0.40 0.06 -0.11 0.01 -0.05 0.01 9 1 -0.01 -0.07 0.04 0.07 0.02 0.03 0.01 -0.01 -0.03 10 6 0.04 -0.09 0.04 0.00 0.12 0.12 0.06 0.22 0.09 11 6 -0.01 -0.08 0.09 0.18 0.01 -0.07 0.13 -0.08 -0.15 12 1 -0.17 0.03 -0.20 -0.05 0.16 -0.08 0.05 -0.02 0.03 13 1 0.21 0.15 0.07 0.03 0.12 0.03 -0.32 -0.10 -0.13 14 1 0.06 -0.11 0.21 0.20 -0.16 -0.16 0.14 -0.24 -0.26 15 8 -0.07 -0.15 0.07 -0.04 -0.08 -0.17 -0.06 -0.09 0.15 16 8 -0.01 0.27 0.31 0.24 -0.09 0.22 -0.07 0.05 -0.01 17 16 -0.04 -0.02 -0.19 -0.02 -0.19 0.03 -0.01 0.05 -0.01 18 1 -0.02 -0.13 0.13 0.38 0.08 -0.04 0.28 0.04 -0.20 19 1 0.05 -0.10 0.03 -0.04 0.14 0.26 -0.10 0.35 0.25 7 8 9 A A A Frequencies -- 345.4410 363.7083 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 2 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 3 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 4 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 5 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 6 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 7 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 8 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 9 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 10 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 11 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 12 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 13 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 14 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 15 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 16 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 17 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 18 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 19 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 10 11 12 A A A Frequencies -- 445.4350 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9503 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 2 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 4 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 6 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 8 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 9 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 10 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 11 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 13 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 14 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 15 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 16 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 19 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 2 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 3 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 4 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 5 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 6 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 7 1 0.12 0.08 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 8 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 9 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 10 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 11 6 0.06 0.12 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 12 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.00 0.02 0.02 13 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 14 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 15 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 16 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 18 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 19 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 16 17 18 A A A Frequencies -- 630.4326 698.0353 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 4 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 6 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 7 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 8 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 9 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 10 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 13 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 14 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 15 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 16 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 18 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 6 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 7 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 8 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 9 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 10 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 13 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 14 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 15 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 16 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 19 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 6 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 8 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 9 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 10 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 13 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 14 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 15 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 19 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1029.6130 1035.9533 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1390 66.3694 132.8047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 -0.01 -0.02 0.01 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 0.06 -0.01 -0.01 3 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 0.02 -0.01 0.04 4 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 0.01 5 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.01 7 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 0.37 -0.26 0.45 8 1 0.01 0.01 0.04 0.08 0.11 0.44 0.01 0.01 0.12 9 1 0.03 0.01 0.00 0.45 0.13 -0.01 0.10 0.11 -0.11 10 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 -0.08 0.05 -0.12 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 -0.02 0.02 -0.04 12 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 -0.06 0.03 -0.06 13 1 -0.01 0.00 0.00 0.09 0.04 0.03 0.02 0.05 0.03 14 1 -0.34 0.30 -0.49 0.03 0.05 0.08 0.10 -0.07 0.16 15 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 -0.04 0.01 -0.02 16 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 0.08 -0.11 0.15 19 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 0.28 -0.27 0.52 28 29 30 A A A Frequencies -- 1060.8694 1074.0077 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5110 138.7804 118.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 2 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 3 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 4 6 0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 5 6 -0.01 -0.09 -0.03 0.02 0.06 0.02 -0.06 -0.06 -0.04 6 6 0.03 0.04 -0.09 -0.01 -0.04 -0.01 0.03 0.04 -0.03 7 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 8 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 9 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -0.03 10 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 11 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 12 1 0.05 -0.35 0.27 -0.24 0.34 -0.42 0.45 -0.43 0.64 13 1 0.08 -0.27 -0.13 0.16 -0.39 -0.03 -0.11 0.17 -0.04 14 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 15 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 16 8 0.00 -0.10 0.05 0.01 0.17 -0.10 0.00 0.15 -0.09 17 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 -0.09 0.04 18 1 0.02 -0.03 0.04 0.10 0.09 0.00 0.01 -0.08 0.08 19 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 31 32 33 A A A Frequencies -- 1118.4907 1145.9326 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3548 3.5693 6.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 8 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 9 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 13 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 14 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 15 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 16 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 19 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 34 35 36 A A A Frequencies -- 1198.6420 1225.2985 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4612 13.9247 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 4 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 6 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 7 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 8 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 9 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 10 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 13 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 14 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 15 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 16 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 19 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3358 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 5 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 6 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 8 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 13 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 14 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 19 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 40 41 42 A A A Frequencies -- 1350.8160 1736.9563 1790.8905 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 10 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 11 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 12 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 13 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 14 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 15 8 0.00 0.00 0.00 -0.01 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 19 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 10 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 14 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 15 8 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 19 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8799 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9152 100.4166 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 0.01 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.25 -0.43 -0.43 -0.05 0.08 0.08 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 9 1 0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 10 6 0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 0.03 -0.06 -0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 13 1 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 14 1 0.11 0.04 -0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.07 -0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 19 1 -0.47 -0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4835 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 8 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 9 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 12 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 13 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 14 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 19 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1329.692291611.197001862.17694 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841792 -105.554626 Total V=0 0.104883D+17 16.020704 36.889035 Vib (Bot) 0.235173D-59 -59.628613 -137.299954 Vib (Bot) 1 0.371119D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871326D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233884 5.143707 Vib (V=0) 1 0.424473D+01 0.627850 1.445677 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001574 0.000006302 -0.000008011 2 6 0.000015807 -0.000003708 0.000016680 3 6 0.000002456 0.000003377 0.000001033 4 6 0.000008809 0.000005745 -0.000013577 5 6 0.000001778 -0.000008659 0.000015798 6 6 -0.000003608 0.000006982 0.000001654 7 1 -0.000000908 0.000000008 -0.000000059 8 1 -0.000000983 -0.000003427 0.000001089 9 1 0.000000801 -0.000001358 -0.000002751 10 6 0.000002565 -0.000000416 0.000005071 11 6 -0.000003885 -0.000002430 -0.000000996 12 1 0.000002389 -0.000000564 0.000000821 13 1 0.000000847 -0.000000527 -0.000000467 14 1 0.000000707 -0.000000667 0.000000237 15 8 -0.000019372 0.000001599 0.000000472 16 8 -0.000002783 0.000025831 -0.000002123 17 16 -0.000001271 -0.000027981 -0.000014243 18 1 0.000001487 -0.000001298 0.000001382 19 1 -0.000003261 0.000001191 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027981 RMS 0.000007846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024879 RMS 0.000003965 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014784 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 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A34 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 D1 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D2 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D3 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D4 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D5 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D6 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D9 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D12 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D13 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D14 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D15 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D16 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D17 1.04267 0.00000 0.00000 0.00013 0.00013 1.04280 D18 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D19 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D20 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D21 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D22 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D23 0.01075 0.00000 0.00000 -0.00029 -0.00029 0.01046 D24 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D25 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D26 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D27 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D28 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D29 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D30 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D31 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D32 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D33 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D34 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D35 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D36 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D37 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D38 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D39 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D40 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D41 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D42 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D43 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D44 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D45 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D46 -0.93816 0.00000 0.00000 0.00010 0.00010 -0.93807 D47 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D48 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D49 1.19476 0.00000 0.00000 -0.00012 -0.00012 1.19465 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88208 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.460977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,15) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,19) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0799 -DE/DX = 0.0 ! ! R19 R(15,17) 1.7022 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,15) 106.7968 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,15) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.3897 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4198 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.6087 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(2,15,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(5,17,15) 96.9288 -DE/DX = 0.0 ! ! A33 A(5,17,16) 107.0713 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3834 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2675 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7474 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.105 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -114.5155 -DE/DX = 0.0 ! ! D17 D(1,2,15,17) 59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,15,17) -57.258 -DE/DX = 0.0 ! ! D19 D(9,2,15,17) -178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2058 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.9597 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) 179.7087 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3383 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) -0.097 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6321 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8573 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 117.4974 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 0.5217 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) 179.431 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -178.7576 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 0.1517 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9054 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,15) 61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,17,16) -52.889 -DE/DX = 0.0 ! ! D46 D(6,5,17,15) -53.7527 -DE/DX = 0.0 ! ! D47 D(6,5,17,16) -168.5743 -DE/DX = 0.0 ! ! D48 D(12,5,17,15) -176.7235 -DE/DX = 0.0 ! ! D49 D(12,5,17,16) 68.4549 -DE/DX = 0.0 ! ! D50 D(2,15,17,5) -3.554 -DE/DX = 0.0 ! ! D51 D(2,15,17,16) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C8H8O2S1|NA2615|17-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.4630135099,-1.9754969531,0.6008352516|C,0. 6797255756,-1.2428412123,-0.706785389|C,1.4307284486,0.0557385444,-0.4 230344993|C,0.8013124739,0.8460326179,0.6644398566|C,-0.4266428834,0.1 717779,1.2276966434|C,-0.1229039455,-1.2499993819,1.566783902|H,2.9489 912494,-0.1930191481,-1.8971636453|H,0.7578958012,-3.0111669325,0.6759 899805|H,1.1219045023,-1.8587389768,-1.5153067756|C,2.5237146278,0.404 0472234,-1.1026062073|C,1.2399000407,2.0274141914,1.1060492629|H,-0.89 15317985,0.7405140476,2.0525205263|H,-0.3787966928,-1.6148845885,2.553 8856919|H,2.1054487978,2.5308083788,0.6994932604|O,-0.628175047,-0.909 2807513,-1.2199519026|O,-1.7184969304,1.4215019356,-0.7788423296|S,-1. 6042724186,0.0764520997,-0.2335383754|H,0.7582632144,2.5873474724,1.89 3873915|H,3.0698544745,1.3206665332,-0.9227531665||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0323589|RMSD=1.159e-009|RMSF=7.846e-006|ZeroPoin t=0.1344933|Thermal=0.1440868|Dipole=0.4067832,-0.7354172,1.2791728|Di poleDeriv=-0.3797547,0.0528683,-0.0002002,0.0057015,-0.4613925,0.07031 83,-0.0077207,-0.07639,-0.2552329,0.7488406,-0.0454021,0.2227338,0.282 9439,0.1440877,-0.347371,0.332693,-0.2232114,0.2128016,-0.160286,-0.01 50358,0.011238,-0.078083,0.0893066,0.1514183,0.0927077,0.1260216,-0.06 9461,0.403902,0.0737311,-0.0474105,0.0822066,0.025235,0.0050854,-0.232 674,-0.1154613,0.1042575,-0.5261295,0.0154282,-0.1288336,0.0467901,-0. 5555012,-0.0495927,-0.0166879,0.1609473,-0.5600562,-0.1466616,-0.05721 09,0.0578715,-0.1821162,0.1798034,-0.0495693,0.0025424,0.0923813,-0.18 81407,0.1991706,-0.0340382,-0.0447783,-0.0885562,0.1581914,0.0687652,- 0.089283,0.0301873,0.2489488,0.1872456,-0.0529086,0.0144968,-0.0545337 ,0.3317505,0.0043508,0.0424341,-0.0056954,0.089001,0.0155048,-0.012576 5,-0.0227627,-0.0240633,0.1259803,0.062861,-0.0925983,0.1427263,0.1725 398,-0.4380962,0.0178563,0.0645666,-0.0275482,-0.3767676,-0.0136417,-0 .0085192,-0.0355313,-0.3652314,-0.4754388,-0.0853078,-0.0439083,-0.061 9533,-0.4717282,-0.0636103,0.0178023,-0.0552072,-0.4592231,0.1303101,- 0.0140699,-0.0781938,-0.0231915,0.1403591,0.1069209,-0.0404755,0.01698 17,0.2417952,0.1645879,0.0268085,-0.0222724,0.0450037,0.080041,-0.0698 003,-0.0281743,-0.0525832,0.2749898,0.2044055,0.1161774,0.0870836,0.02 87661,0.2006542,-0.0031776,0.0008448,-0.0727561,0.1213478,-1.0906975,0 .3485665,0.0123208,0.0333273,-0.674708,0.089693,-0.0227939,-0.143271,- 0.553504,-0.6867829,-0.1612856,0.0707223,0.6945765,-0.8448686,0.270788 2,-0.2348529,0.3455101,-0.6123709,1.4857536,-0.1137953,-0.0991903,-0.7 811518,1.5247751,-0.2036377,0.2230009,-0.2136468,1.218318,0.1467695,-0 .0740106,-0.0454484,-0.0136079,0.214985,0.0658286,0.0091222,0.1053045, 0.2560688,0.2173523,0.0141823,-0.0080193,0.1154732,0.169843,-0.0955765 ,0.0526138,-0.0262769,0.1231306|Polar=90.9276614,-7.9588412,104.041753 2,-12.9226165,14.9376106,84.0868998|HyperPolar=-24.8346927,26.292184,4 0.3241405,-110.4670086,-24.5799481,-49.939242,91.5507955,-53.3853267,- 13.0465573,-20.8344738|PG=C01 [X(C8H8O2S1)]|NImag=0||0.28605435,-0.182 20508,0.59926189,-0.19427251,0.10797257,0.61414279,-0.06242296,-0.0167 8118,0.03422282,0.40490479,-0.01033027,-0.09466031,0.05046227,0.003474 57,0.45555048,0.02047866,0.07093106,-0.16331741,-0.05310986,0.03974263 ,0.48630485,-0.00232947,-0.01557310,0.00768082,-0.07406292,-0.05323977 ,-0.01235823,0.69037031,-0.01465693,-0.02712690,0.01679279,-0.05103581 ,-0.16430120,-0.02649785,0.17687196,0.45187601,0.01106390,0.02107625,- 0.00114537,-0.01104393,-0.02337904,-0.05921470,-0.31894387,0.05488888, 0.47365912,-0.00019674,-0.00024914,0.00037396,0.01111180,-0.00387501,- 0.00297583,-0.08981440,0.04976518,0.05338925,0.43804847,-0.00108163,-0 .00698592,-0.00043339,0.00108369,-0.02982351,-0.02511895,0.03969773,-0 .10813626,-0.06119783,0.20996326,0.77225942,0.00142412,-0.00076478,-0. 00204791,-0.00200195,-0.02323852,-0.00775744,0.04727090,-0.07104386,-0 .15672735,-0.09011572,0.24014109,0.39933651,-0.00287029,0.02550175,0.0 0758269,-0.00926235,0.00065999,-0.00343466,-0.02343799,-0.00238080,0.0 2461750,-0.15836246,-0.05232412,0.04525886,0.37752673,0.02606229,-0.04 811849,-0.02323395,0.00360152,-0.00858534,0.00131185,0.00347428,0.0069 8661,-0.00323611,-0.05189445,-0.08094175,0.01962854,-0.01895884,0.5087 0103,0.00287603,-0.01729331,0.01377660,-0.00294704,-0.00026430,-0.0128 8966,0.02857274,0.00083396,-0.01558742,0.05947906,0.03175060,-0.074835 87,-0.10685374,0.01372212,0.37529175,-0.15725445,0.12541234,0.15978539 ,0.00055107,-0.00095148,0.02137079,-0.00161531,-0.00137320,0.00349311, 0.00269538,-0.02053995,0.00521498,-0.06126609,0.03361320,-0.00199750,0 .28354785,0.11487088,-0.21181116,-0.18059799,-0.00744156,0.01792357,-0 .00831557,-0.00090654,-0.00140014,0.00302709,-0.01693993,-0.03314807,0 .01969035,0.03317294,-0.21513107,0.02179136,-0.15808350,0.56103517,0.1 6654020,-0.20896457,-0.32830910,0.01932044,-0.00043798,-0.05374250,0.0 0304379,0.00169404,-0.00378997,0.00427975,0.01495077,-0.00150050,-0.01 006303,0.05605111,-0.06810436,-0.22173773,0.08876118,0.66042940,0.0002 9838,0.00039591,-0.00010647,-0.00227860,0.00051049,-0.00062023,-0.0183 7331,0.01055785,0.02895957,0.00118148,-0.00313470,0.00430960,-0.000403 76,0.00015545,0.00004492,0.00001377,0.00015844,-0.00004960,0.07782217, -0.00020292,-0.00046748,-0.00003811,0.00055528,0.00006551,0.00181353,- 0.00061693,0.00640941,0.00055094,-0.00252015,0.00161136,-0.00300795,-0 .00029650,-0.00012861,0.00034716,-0.00000260,0.00000510,-0.00003441,-0 .04353391,0.10301143,-0.00003570,-0.00005404,-0.00014155,0.00020878,0. 00218272,-0.00137704,0.02112924,-0.00907672,-0.01752587,0.00486812,-0. 00228229,0.00312131,-0.00034330,-0.00010808,-0.00029404,-0.00004084,0. 00001601,0.00002784,-0.07929534,0.09539200,0.15826474,-0.05396771,0.04 772385,-0.00614215,0.00820881,-0.00003376,0.00104100,-0.00025318,-0.00 057526,-0.00028213,-0.00019117,0.00065771,-0.00030623,0.00559717,0.001 92479,0.00358604,-0.00183453,0.01848264,0.00517833,0.00003160,-0.00007 955,0.00003074,0.04465451,0.04823368,-0.21010967,0.01168194,0.00415193 ,-0.01871818,0.01331355,0.00000596,-0.00033721,0.00026546,-0.00030550, 0.00037078,0.00007705,0.00227624,0.00072807,-0.00046602,0.01305529,-0. 02605272,-0.00989491,-0.00005868,0.00008219,0.00009588,-0.06700955,0.2 5416456,-0.00586694,0.01295521,-0.03547073,-0.00154661,0.02467692,-0.0 0678284,0.00029206,0.00050588,-0.00191893,0.00008536,0.00022896,-0.000 27155,0.00326301,-0.00098088,-0.00033559,0.00931548,-0.02252182,-0.000 42606,-0.00007070,0.00008469,0.00003305,-0.00415287,-0.01526702,0.0472 0737,0.00073534,0.00098427,0.00939696,-0.05600304,0.03528906,0.0497935 3,0.00555000,-0.00767594,-0.00668195,-0.00106233,-0.00164931,0.0001054 7,0.00122692,-0.00009174,-0.00007196,0.00048954,0.00007622,0.00021727, -0.00025076,-0.00047675,0.00008228,0.00025230,-0.00012440,0.00001213,0 .08581409,-0.00328846,0.00620114,0.00787838,0.03654800,-0.08646980,-0. 07115895,0.00085449,-0.02386232,-0.02064371,-0.00149921,-0.00181339,-0 .00020083,-0.00015818,0.00037190,0.00007673,-0.00017242,-0.00131118,0. 00157944,-0.00068779,-0.00019371,0.00026435,-0.00027031,0.00052235,0.0 0069731,-0.04999097,0.11508889,0.01267835,-0.00526223,-0.03030747,0.05 050545,-0.07116871,-0.12712097,-0.00044573,-0.01252148,-0.00463100,-0. 00015667,-0.00036320,0.00022243,0.00054834,0.00018076,0.00022170,0.000 35090,0.00145530,-0.00201376,-0.00001164,0.00021258,0.00036950,0.00011 635,0.00024057,-0.00031766,-0.06434906,0.08706479,0.15846650,-0.000460 05,-0.00133921,-0.00065669,-0.02528828,-0.02409583,0.00793673,-0.42338 590,-0.12007430,0.22557897,-0.02136115,0.01162504,0.03034532,-0.000547 73,0.00040207,0.00111628,0.00014061,0.00013025,-0.00005671,-0.06472727 ,0.04455270,0.05180709,-0.00011080,0.00013451,0.00027168,-0.00047395,- 0.00042498,-0.00003835,0.62204484,-0.00139749,-0.00178250,-0.00024061, -0.02840929,-0.01671349,0.00970640,-0.11645546,-0.10045864,0.06709701, 0.00905736,0.00788913,-0.00517892,0.00173386,-0.00005988,-0.00170064,- 0.00006278,-0.00038386,0.00021841,0.04235390,-0.09546649,-0.07521191,0 .00019356,-0.00002583,0.00034272,-0.00086422,-0.00104550,-0.00017672,0 .17213263,0.38530628,-0.00029651,-0.00035912,0.00019601,0.00578841,0.0 0546346,0.00558954,0.22731842,0.06939954,-0.19956074,0.02886907,-0.007 80341,-0.02504009,0.00233916,-0.00092708,-0.00126326,-0.00003239,-0.00 034570,0.00014249,0.05032458,-0.07718591,-0.14031202,-0.00001230,-0.00 007132,0.00010551,-0.00032737,-0.00025235,-0.00006746,-0.29586598,0.03 621785,0.40650321,0.00081374,-0.00023490,-0.00053619,-0.00201854,-0.00 023741,0.00140435,0.00932071,0.00652824,0.00062565,-0.12024609,-0.1545 1597,-0.05303563,-0.02079338,-0.03478751,-0.00099997,-0.00207464,0.000 75909,0.00065801,-0.00000297,0.00016498,-0.00020159,-0.00003324,0.0002 1920,-0.00008177,0.00028956,0.00030126,0.00010367,-0.00138996,0.001532 43,0.00313441,0.37247306,0.00032239,-0.00013269,-0.00045466,0.00077259 ,-0.00071772,-0.00091446,0.00744586,-0.03117017,-0.03166546,-0.1567357 0,-0.47520311,-0.15595835,-0.03058249,-0.02773083,0.00022796,-0.001141 97,0.00070008,0.00059694,-0.00005367,0.00001006,0.00030261,0.00002500, 0.00018538,0.00000814,-0.00026922,-0.00017163,0.00007521,-0.00252585,- 0.00201450,0.00019534,0.20356979,0.69840650,-0.00032884,0.00005726,0.0 0043618,0.00214701,-0.00049321,-0.00170646,0.00140700,-0.03003692,-0.0 1707468,-0.05546923,-0.15888218,-0.11927957,0.00408767,0.00680775,0.00 785181,0.00078408,0.00010648,0.00014622,-0.00036489,0.00022319,0.00014 530,-0.00000753,-0.00003374,0.00005461,-0.00044392,-0.00034058,-0.0000 3024,0.00045770,-0.00330273,-0.00162488,-0.06885552,0.21948500,0.33825 507,0.00053625,0.00060260,-0.00000764,-0.00022538,0.00023968,0.0002754 8,-0.00171165,-0.00107994,0.00122714,-0.01875001,0.00473960,0.02404472 ,-0.06396605,0.03706555,0.05373282,-0.00153345,0.01124819,0.00499267,- 0.00006725,-0.00001318,0.00004393,-0.00008495,0.00005707,0.00004961,-0 .00016197,0.00003034,-0.00006355,-0.00015205,0.00024744,0.00028119,-0. 00109228,-0.00049432,0.00034946,0.08399520,0.00060626,-0.00270536,0.00 095585,0.00003162,0.00017619,-0.00019605,-0.00145407,-0.00049616,0.000 56594,-0.00323414,0.00714512,0.00562184,0.03891812,-0.08140867,-0.0671 1205,0.01480402,-0.02862577,-0.01625105,-0.00001059,-0.00001356,0.0000 2020,0.00030752,-0.00026934,-0.00026002,-0.00000146,-0.00004791,-0.000 02769,-0.00013701,0.00009952,0.00019706,-0.00061340,-0.00060393,0.0000 9245,-0.04648590,0.10617787,-0.00002316,0.00137358,-0.00016638,0.00015 675,0.00018062,0.00052733,0.00072063,0.00009151,0.00002183,0.01747958, -0.00109959,-0.01177654,0.05927642,-0.07060060,-0.13562773,0.00112897, -0.00392690,0.00474277,0.00004188,-0.00001809,-0.00003384,-0.00008492, -0.00001508,0.00017457,-0.00014202,0.00001563,-0.00011516,-0.00008451, -0.00004313,-0.00004250,0.00019665,0.00023429,-0.00043475,-0.07346702, 0.08326896,0.16655070,-0.00098244,-0.00027968,0.01767330,0.00624267,0. 00271628,0.00344878,-0.00008016,0.00031481,-0.00073418,-0.00072183,0.0 0085602,0.00012325,0.00764839,0.00209899,-0.00119859,-0.05145076,-0.01 576422,0.03859934,-0.00001958,0.00003287,0.00003793,-0.00172439,-0.000 28826,-0.00041604,-0.00023879,-0.00018434,0.00016062,0.00010670,0.0001 1125,-0.00003502,0.00017647,0.00016869,-0.00011309,0.00028734,0.000267 97,-0.00037230,0.04102400,0.00516486,0.00626843,-0.01424874,0.00313123 ,-0.00075552,0.00020299,-0.00006376,0.00010291,-0.00042522,0.00094653, -0.00119792,0.00034298,-0.00094629,-0.02124071,0.02644463,-0.01727245, -0.05439920,0.05752787,-0.00003921,0.00001789,0.00004172,-0.00043347,0 .00029802,-0.00072832,-0.00012070,0.00026560,-0.00020495,0.00010319,0. 00016050,0.00003529,-0.00028642,-0.00009606,-0.00001851,-0.00002661,-0 .00049106,0.00048680,0.01044410,0.07250841,0.01454303,-0.00066847,-0.0 3312842,0.00319474,0.00041087,-0.00114987,-0.00003895,-0.00001537,0.00 008200,-0.00021249,0.00047175,-0.00003912,0.00237465,0.01270277,-0.008 21138,0.03791506,0.05747395,-0.19102741,0.00004546,-0.00001091,-0.0000 3604,-0.00030168,-0.00098711,-0.00016647,0.00001386,0.00007083,-0.0003 2429,-0.00008580,-0.00008531,-0.00001654,-0.00004203,-0.00008839,-0.00 023734,-0.00012417,0.00003650,0.00074478,-0.05711496,-0.06931220,0.233 05713,-0.00018072,0.00009083,0.00008978,0.00016651,0.00012496,0.000189 91,-0.00110114,0.00012914,-0.00189264,-0.01288372,-0.01953041,0.002721 87,0.00302196,-0.00245698,0.00241003,-0.00045194,-0.00063906,0.0000627 2,0.00014495,-0.00030198,-0.00005159,0.00006714,-0.00004169,0.00003441 ,0.00002893,0.00001933,-0.00003565,-0.00032280,0.00013579,0.00013067,- 0.15933052,-0.06914945,0.05522737,-0.00005674,0.00002018,0.00011788,0. 00002572,-0.00003516,0.00008757,0.18052779,0.00015261,0.00010101,-0.00 010793,-0.00045172,-0.00001642,0.00003076,0.00068787,-0.00174050,0.000 61582,-0.03003619,-0.02450109,0.00497894,-0.00279548,-0.00046669,-0.00 295408,0.00019157,0.00047810,-0.00006172,-0.00000207,0.00002378,-0.000 19846,-0.00003195,-0.00004801,-0.00002018,0.00008371,0.00002712,-0.000 01687,-0.00007890,-0.00066980,-0.00036193,-0.06769075,-0.07559444,0.03 523499,0.00009392,0.00003649,-0.00005036,-0.00004672,0.00001770,0.0000 2590,0.09548866,0.09559580,0.00000628,-0.00007675,0.00000534,-0.000064 20,-0.00027733,0.00021752,-0.00171384,0.00102446,-0.00146466,-0.004545 92,-0.00369288,0.00701890,0.00240583,-0.00333637,0.00309197,-0.0007447 9,-0.00061007,0.00020491,0.00015795,0.00001986,0.00020703,0.00004821,0 .00005793,0.00000057,-0.00001652,0.00000156,-0.00000754,0.00011990,-0. 00052984,-0.00043960,0.05621500,0.03670059,-0.06502481,0.00006188,-0.0 0001362,-0.00005967,0.00009840,-0.00010484,0.00002336,-0.07230824,-0.0 3183630,0.06222075,-0.00765876,0.01578908,-0.03734504,-0.16189814,0.02 765703,-0.05206523,-0.04643941,-0.01433711,-0.01833813,-0.00447631,-0. 00223738,0.00302582,0.01858589,-0.00690317,0.00688263,-0.00031510,0.01 172933,0.00293718,0.00011622,0.00026770,-0.00132372,-0.00065294,-0.000 36840,-0.00166272,-0.03180136,0.01729635,0.00237852,-0.00068504,-0.003 34902,-0.00216165,0.00194305,-0.00003440,-0.00107005,-0.00109073,-0.00 005276,-0.00186506,-0.00041550,-0.00085427,0.00045118,-0.00022320,0.00 038114,0.00011933,0.30815843,0.01667720,-0.00590894,0.02582024,0.02522 520,-0.04355923,-0.00364173,-0.01749740,0.00370119,-0.00718932,0.00219 045,0.00028707,-0.00139902,-0.00040518,0.00234839,-0.01438558,0.000242 27,-0.00634823,-0.00069151,-0.00014555,-0.00024651,-0.00032431,-0.0009 2077,-0.00060630,0.00063880,0.02447850,-0.00747083,0.00125702,-0.00141 809,-0.00034407,0.00071604,-0.00061510,0.00000844,-0.00010715,-0.00127 185,0.00016584,-0.00023716,-0.00058960,0.00031819,-0.00075718,0.000255 62,-0.00001768,0.00006628,-0.09336674,0.13377302,-0.02919329,0.0193222 1,-0.02481594,-0.07608294,0.00684838,-0.07641056,-0.01688234,-0.005761 58,-0.00200875,0.00196322,0.00021183,0.00006380,0.00574945,-0.00858097 ,-0.02049640,-0.00079236,-0.00187248,-0.00420878,-0.00020860,-0.000141 67,-0.00042458,0.00148609,0.00029240,-0.00118082,0.01373231,-0.0048451 7,0.00626425,-0.00025470,-0.00034968,0.00043204,-0.00058389,-0.0004315 1,0.00027856,-0.00257081,0.00030983,-0.00159892,0.00106248,0.00019430, 0.00110854,0.00010462,0.00015785,-0.00024392,0.07425123,0.04453264,0.1 8211022,0.00035174,0.00031728,-0.00039867,0.00041374,-0.00033739,-0.00 006834,-0.00055944,-0.00002178,-0.00010684,-0.00093042,-0.00041952,0.0 0001236,0.00465585,0.01385895,-0.00834800,-0.00143757,0.00089244,-0.00 191033,0.00018285,-0.00022978,-0.00007876,0.00006914,-0.00003173,-0.00 001014,0.00026690,-0.00017541,0.00014361,-0.00034379,0.00045612,0.0000 0954,-0.00031867,0.00035945,-0.00100694,-0.00061414,-0.00020926,0.0001 1405,-0.00024893,0.00029253,0.00003194,0.00023247,0.00013799,0.0001132 8,0.00293696,0.01351189,-0.00060063,0.02990471,0.00079802,-0.00123170, -0.00024168,-0.00412397,-0.00383484,-0.00441257,0.00025396,-0.00007118 ,-0.00056516,-0.00254568,-0.00185424,0.00306715,0.00978217,-0.00430020 ,0.01159983,-0.00003130,0.00349265,0.00052161,-0.00015761,-0.00003071, 0.00027419,-0.00018618,0.00076626,-0.00018824,0.00114872,0.00015609,0. 00125976,0.00036989,0.00073250,-0.00019970,0.00024136,0.00206651,-0.00 070204,0.00185219,-0.00188566,-0.00099713,-0.00003850,0.00009961,-0.00 061689,-0.00034479,-0.00035821,0.00053043,0.01403148,-0.01615170,0.000 88612,-0.04738113,0.40769584,-0.00027737,0.00039311,0.00086575,-0.0016 4982,0.00134282,0.00134598,-0.00016662,-0.00007014,0.00043430,0.001749 19,0.00088975,-0.00054354,-0.00614416,0.01730401,-0.01370557,-0.001962 48,-0.00123236,-0.00230699,-0.00001770,-0.00003422,-0.00026207,0.00028 984,-0.00036080,0.00022391,-0.00062629,0.00005017,-0.00073374,-0.00015 169,-0.00015187,0.00047161,-0.00095047,-0.00042764,0.00028165,-0.00050 721,-0.00012865,0.00066185,-0.00004374,0.00030205,0.00023866,0.0001686 7,0.00017020,-0.00024988,0.00288545,-0.00709489,-0.00230167,0.02447964 ,-0.16090107,0.08723116,0.00010332,0.00048709,0.00273738,-0.03881629,0 .02573410,0.01465155,-0.00165925,0.00019664,0.00151106,-0.02950310,-0. 01007741,-0.01417517,-0.07620836,-0.00798708,-0.03467621,-0.00829577,0 .00829703,-0.01202782,-0.00039272,0.00049468,0.00045440,-0.00008445,0. 00016459,0.00036974,-0.00466119,0.00177584,-0.00186985,0.00100678,0.00 020575,-0.00018963,-0.00139762,0.00066091,0.00130053,0.00494055,-0.002 08032,-0.00326442,0.00029535,-0.00003648,-0.00073135,0.00017032,-0.000 95871,0.00078937,-0.07685761,0.03290130,0.02869987,-0.03492588,0.02560 350,-0.01734871,0.26667168,-0.00027881,-0.00144592,-0.00206870,0.03245 276,-0.00678340,0.00590546,-0.00198982,0.00114008,0.00014640,-0.009238 80,0.00127107,-0.00585740,-0.00464085,-0.02970843,-0.00335112,0.012250 86,-0.00495220,0.01446979,0.00018120,0.00030149,-0.00041265,0.00024703 ,-0.00082748,-0.00009071,-0.00084207,-0.00009377,-0.00185883,-0.000286 27,-0.00211592,-0.00055390,0.00022265,-0.00239486,0.00065717,-0.006020 93,0.00311488,-0.00889381,0.00030509,-0.00177620,0.00127231,0.00016199 ,0.00009859,-0.00018090,0.03459541,-0.05955349,-0.05087670,0.01889918, -0.38413597,0.14954366,-0.07477336,0.48673972,0.00108225,-0.00042054,- 0.01051975,0.02958971,-0.00878758,0.01485619,-0.00185291,0.00099666,-0 .00145710,-0.02213728,-0.00987178,0.00165498,-0.02918281,-0.01760779,- 0.04686874,-0.01238468,0.02689988,-0.01006355,0.00028675,0.00011708,0. 00021686,-0.00049961,0.00115514,-0.00096237,-0.00076441,-0.00013706,0. 00021385,0.00024208,-0.00086210,-0.00177344,0.00245770,0.00262695,-0.0 0162304,-0.00828561,-0.00722517,-0.02406136,-0.00117834,-0.00062739,-0 .00105938,-0.00029863,-0.00027147,0.00080232,0.02093667,-0.03823787,-0 .05688675,-0.01292156,0.15079319,-0.07168075,0.03506691,-0.09769765,0. 20882758,-0.00005779,-0.00000924,-0.00005110,0.00021602,0.00002955,-0. 00014023,0.00246688,-0.00272400,0.00332497,0.00780062,-0.00380672,-0.0 0360146,-0.00149173,0.00074858,-0.00135889,0.00009597,0.00010678,0.000 02839,-0.00021785,0.00026575,-0.00012666,0.00001795,0.00000517,0.00001 301,-0.00005713,-0.00004302,-0.00001637,0.00001672,0.00006186,-0.00016 765,-0.07577420,0.04769474,0.06162955,-0.00025909,-0.00070004,0.000020 46,0.00003739,0.00002046,-0.00003770,-0.01019792,0.00437815,0.01905997 ,-0.00047021,0.00009304,0.00001745,0.00010602,0.00076630,0.00026501,0. 00012724,-0.00124925,-0.00034816,0.07758058,-0.00007742,0.00010673,0.0 0011111,0.00025112,-0.00022682,-0.00028464,-0.00320235,-0.00029792,-0. 00338808,0.00665565,-0.02685716,-0.02870765,0.00123302,-0.00112931,0.0 0086294,0.00002831,-0.00024899,-0.00001769,0.00018717,-0.00019173,0.00 011993,0.00001134,-0.00006161,0.00001669,-0.00004736,-0.00006654,-0.00 003785,-0.00009654,0.00012821,0.00034630,0.04545876,-0.08526288,-0.068 43694,-0.00079707,-0.00041652,0.00021935,-0.00005550,-0.00001957,0.000 02289,-0.00416034,0.00674221,0.00234503,0.00004013,0.00008463,0.000200 07,0.00003318,-0.00074614,0.00020152,-0.00008966,0.00065312,-0.0006378 8,-0.04537395,0.10767798,0.00003829,0.00017932,-0.00010056,-0.00013167 ,-0.00003991,-0.00021294,0.00306258,-0.00388343,0.00344570,0.00391946, -0.01948935,-0.00980444,-0.00127821,0.00093836,-0.00197278,0.00038550, 0.00030385,-0.00018968,-0.00016900,0.00004389,-0.00040619,-0.00001206, -0.00006214,-0.00000133,0.00004043,-0.00003211,-0.00001316,-0.00038554 ,0.00020195,0.00002440,0.06017311,-0.07040222,-0.13982863,-0.00003621, 0.00014998,0.00047913,-0.00005067,0.00009005,0.00012898,0.01318326,-0. 00498363,-0.00624671,0.00001332,0.00025030,0.00011080,0.00048713,-0.00 018360,0.00014153,-0.00094541,-0.00038485,-0.00025404,-0.07855101,0.09 720409,0.15446753,-0.00051131,-0.00063325,-0.00002640,0.00045979,-0.00 333420,0.00418125,-0.02288404,-0.02842803,0.00423234,-0.00233855,0.000 69423,-0.00062201,0.00034786,0.00007417,-0.00024773,-0.00000477,-0.000 14938,-0.00001295,0.00694297,0.00194043,0.00283530,0.00003892,-0.00007 553,0.00010139,0.00005697,0.00006930,0.00000102,-0.08406696,-0.0776843 8,-0.01910693,-0.00054449,-0.00003224,0.00026996,0.00000649,0.00002318 ,0.00005016,0.00003789,0.00001190,0.00003132,0.00036308,0.00049675,0.0 0019818,0.00124442,0.00065431,0.00010291,0.00025839,-0.00003866,0.0000 0858,-0.00051352,0.00000415,0.00019141,0.00006080,0.00000131,0.0002569 6,0.10104622,0.00063089,0.00054786,-0.00000902,-0.00303589,0.00145117, -0.00241785,-0.01829303,-0.01081863,0.00345544,0.00049575,-0.00037113, 0.00181006,0.00021090,-0.00018591,-0.00012993,0.00003373,0.00017732,-0 .00001713,-0.00667665,-0.01479922,-0.01104155,-0.00003255,-0.00006140, -0.00009814,0.00009346,-0.00008674,-0.00010747,-0.07897296,-0.17323586 ,-0.02450977,-0.00001601,-0.00028444,-0.00031083,0.00001326,0.00004799 ,0.00001119,-0.00006936,-0.00008100,0.00005396,0.00023295,0.00029218,- 0.00008698,-0.00028525,-0.00047956,-0.00009503,0.00004709,-0.00040909, 0.00020430,-0.00051799,0.00046895,-0.00020579,-0.00026422,0.00013240,0 .00009915,0.10640587,0.19769517,-0.00043660,-0.00039639,0.00004770,0.0 0344413,-0.00322381,0.00284095,0.01190422,0.01267975,0.00446318,-0.000 84270,0.00159061,-0.00179444,-0.00020478,-0.00003586,-0.00004214,-0.00 005136,-0.00010281,-0.00001087,-0.00325632,-0.01833377,-0.00157203,0.0 0002471,-0.00002194,0.00003458,0.00002921,-0.00008840,-0.00007589,-0.0 2029591,-0.02595108,-0.04332425,0.00031865,-0.00011036,-0.00058498,0.0 0000319,-0.00000415,0.00001388,0.00005263,0.00000139,0.00001274,0.0000 5790,-0.00035147,-0.00005574,0.00195009,0.00078445,0.00020882,0.000058 87,0.00007590,-0.00011239,-0.00035165,0.00023227,0.00064027,0.00004057 ,-0.00013950,0.00023275,0.00755535,0.03339539,0.03907800||0.00000157,- 0.00000630,0.00000801,-0.00001581,0.00000371,-0.00001668,-0.00000246,- 0.00000338,-0.00000103,-0.00000881,-0.00000574,0.00001358,-0.00000178, 0.00000866,-0.00001580,0.00000361,-0.00000698,-0.00000165,0.00000091,0 .,0.00000006,0.00000098,0.00000343,-0.00000109,-0.00000080,0.00000136, 0.00000275,-0.00000257,0.00000042,-0.00000507,0.00000389,0.00000243,0. 00000100,-0.00000239,0.00000056,-0.00000082,-0.00000085,0.00000053,0.0 0000047,-0.00000071,0.00000067,-0.00000024,0.00001937,-0.00000160,-0.0 0000047,0.00000278,-0.00002583,0.00000212,0.00000127,0.00002798,0.0000 1424,-0.00000149,0.00000130,-0.00000138,0.00000326,-0.00000119,0.00000 201|||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 15:42:41 2017.