Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17052. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82713 0.70913 -0.00047 C -0.82604 -0.70797 -0.00043 C -2.0653 -1.38655 -0.00032 C -3.27608 -0.70067 -0.00029 C -3.27714 0.69818 -0.00032 C -2.06739 1.38587 -0.0004 C 0.35308 1.56473 -0.00054 C 0.35544 -1.56204 -0.00046 H -2.06815 -2.47682 -0.00029 H -4.21626 -1.24927 -0.00023 H -4.21814 1.24535 -0.0003 H -2.07183 2.47613 -0.00042 H 0.59043 2.09178 -0.91136 H 0.59224 -2.08971 -0.91118 H 0.59174 -2.0904 0.91001 H 0.58992 2.09256 0.90997 S 2.17752 0.00001 0.00055 O 2.82276 -0.00027 -1.26649 O 2.82137 -0.0002 1.26829 Add virtual bond connecting atoms S17 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4129 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4577 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4578 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4035 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0789 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.4 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8965 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4409 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6596 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9065 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7659 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8534 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3807 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2057 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2204 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5731 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2207 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2061 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7648 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8519 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3833 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.7058 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 117.7039 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.4418 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 115.1684 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 98.7103 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 98.7141 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6735 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.6715 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 103.5313 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 115.1375 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 98.7452 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 98.749 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 81.224 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.1321 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.1342 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.1221 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.1243 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.0878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9978 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9978 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0016 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.5133 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -107.5714 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0272 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.4889 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 72.4265 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9707 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0016 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5977 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 107.6561 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0273 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4044 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -72.3418 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9706 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9981 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0017 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9981 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0005 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.029 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 108.339 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -108.2832 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3181 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -13.0082 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 130.3697 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.3755 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -130.3146 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 13.0633 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0291 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -108.35 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 108.2941 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3254 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 13.0044 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -130.3515 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.3828 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 130.2962 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -13.0597 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827125 0.709129 -0.000471 2 6 0 -0.826039 -0.707974 -0.000434 3 6 0 -2.065300 -1.386549 -0.000324 4 6 0 -3.276082 -0.700669 -0.000287 5 6 0 -3.277140 0.698175 -0.000323 6 6 0 -2.067390 1.385869 -0.000396 7 6 0 0.353082 1.564726 -0.000536 8 6 0 0.355437 -1.562044 -0.000455 9 1 0 -2.068151 -2.476819 -0.000289 10 1 0 -4.216258 -1.249266 -0.000233 11 1 0 -4.218142 1.245354 -0.000297 12 1 0 -2.071827 2.476134 -0.000418 13 1 0 0.590425 2.091775 -0.911360 14 1 0 0.592244 -2.089709 -0.911183 15 1 0 0.591739 -2.090399 0.910008 16 1 0 0.589920 2.092557 0.909969 17 16 0 2.177520 0.000009 0.000548 18 8 0 2.822759 -0.000268 -1.266494 19 8 0 2.821374 -0.000201 1.268293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417103 0.000000 3 C 2.434121 1.412881 0.000000 4 C 2.825760 2.450054 1.391555 0.000000 5 C 2.450039 2.825801 2.411354 1.398844 0.000000 6 C 1.412882 2.434159 2.772419 2.411343 1.391552 7 C 1.457716 2.560369 3.815573 4.278183 3.732214 8 C 2.560601 1.457848 2.427090 3.732278 4.278341 9 H 3.419124 2.161401 1.090274 2.147977 3.397387 10 H 3.914273 3.433159 2.155335 1.088526 2.162052 11 H 3.433152 3.914314 3.400241 2.162055 1.088526 12 H 2.161386 3.419142 3.862689 3.397397 2.148003 13 H 2.179651 3.267224 4.470078 4.855685 4.210721 14 H 3.267644 2.179491 2.895969 4.209882 4.855316 15 H 3.267951 2.179472 2.895508 4.209516 4.855211 16 H 2.179631 3.267529 4.470235 4.855579 4.210355 17 S 3.087190 3.085872 4.463638 5.498429 5.499159 18 O 3.927813 3.926510 5.236228 6.268150 6.268954 19 O 3.927398 3.926096 5.235545 6.267290 6.268093 6 7 8 9 10 6 C 0.000000 7 C 2.427071 0.000000 8 C 3.815794 3.126771 0.000000 9 H 3.862688 4.711311 2.590481 0.000000 10 H 3.400231 5.366323 4.582382 2.474116 0.000000 11 H 2.155337 4.582367 5.366480 4.298492 2.494621 12 H 1.090274 2.590530 4.711528 4.952954 4.298510 13 H 2.896919 1.078755 3.772978 5.363779 5.924264 14 H 4.470216 3.773774 1.078857 2.838535 4.965669 15 H 4.470374 3.774386 1.078861 2.837777 4.965167 16 H 2.896458 1.078757 3.773587 5.364057 5.924154 17 S 4.465408 2.403521 2.399999 4.915323 6.514682 18 O 5.238123 3.186089 3.182715 5.626507 7.260246 19 O 5.237440 3.186124 3.182754 5.625868 7.259310 11 12 13 14 15 11 H 0.000000 12 H 2.474164 0.000000 13 H 4.966768 2.839918 0.000000 14 H 5.923865 5.364111 4.181484 0.000000 15 H 5.923754 5.364390 4.561575 1.821191 0.000000 16 H 4.966266 2.839161 1.821329 4.561573 4.182956 17 S 6.515779 4.918145 2.779556 2.776918 2.776981 18 O 7.261482 5.629608 3.079948 3.076883 3.752767 19 O 7.260545 5.628968 3.755580 3.753023 3.077104 16 17 18 19 16 H 0.000000 17 S 2.779618 0.000000 18 O 3.755327 1.421875 0.000000 19 O 3.080165 1.421874 2.534787 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 -0.827125 0.709129 -0.000471 2 6 0 -0.826039 -0.707974 -0.000434 3 6 0 -2.065300 -1.386549 -0.000324 4 6 0 -3.276082 -0.700669 -0.000287 5 6 0 -3.277140 0.698175 -0.000323 6 6 0 -2.067390 1.385869 -0.000396 7 6 0 0.353082 1.564726 -0.000536 8 6 0 0.355437 -1.562044 -0.000455 9 1 0 -2.068151 -2.476819 -0.000289 10 1 0 -4.216258 -1.249266 -0.000233 11 1 0 -4.218142 1.245354 -0.000297 12 1 0 -2.071827 2.476134 -0.000418 13 1 0 0.590425 2.091775 -0.911360 14 1 0 0.592244 -2.089709 -0.911183 15 1 0 0.591739 -2.090399 0.910008 16 1 0 0.589920 2.092557 0.909969 17 16 0 2.177520 0.000009 0.000548 18 8 0 2.822759 -0.000268 -1.266494 19 8 0 2.821374 -0.000201 1.268293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3351649 0.5704430 0.5089894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.563039641115 1.340059567880 -0.000890082483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.560987228183 -1.337877004080 -0.000820162616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.902851043777 -2.620198063675 -0.000612292741 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 -6.190897512855 -1.324072849200 -0.000542372874 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 -6.192897011260 1.319359213303 -0.000610403015 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.906800904669 2.618912681956 -0.000748353023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.667228266148 2.956903719872 -0.001012914681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.671678947062 -2.951835260367 -0.000859846865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.908238521920 -4.680509774919 -0.000546152327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.967572603620 -2.360771049542 -0.000440327663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.971133147534 2.353377555850 -0.000561270136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.915185750583 4.679214943693 -0.000789926998 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 1.115741472349 3.952882017015 -1.722220829941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.119179386843 -3.948977571810 -1.721886348415 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 H15 Shell 15 S 6 bf 39 - 39 1.118225075229 -3.950281482902 1.719665877261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.114787160557 3.954359782790 1.719592177942 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 S17 Shell 17 SPD 6 bf 41 - 49 4.114916620673 0.000017333719 0.001035548447 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 O18 Shell 18 SP 6 bf 50 - 53 5.334241620964 -0.000506042855 -2.393326830417 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 O19 Shell 19 SP 6 bf 54 - 57 5.331624350262 -0.000379431371 2.396726404782 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 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 329.3632293316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438550652057E-01 A.U. after 23 cycles NFock= 22 Conv=0.80D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.70D-03 Max=8.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.83D-06 Max=3.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.26D-07 Max=9.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.47D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.57D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.38D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.19D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 Alpha occ. eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 Alpha occ. eigenvalues -- -0.55407 -0.54568 -0.54025 -0.52431 -0.52269 Alpha occ. eigenvalues -- -0.46978 -0.45967 -0.45838 -0.45338 -0.45029 Alpha occ. eigenvalues -- -0.39019 -0.35841 -0.34788 -0.31791 Alpha virt. eigenvalues -- -0.07743 0.00482 0.00513 0.00546 0.05324 Alpha virt. eigenvalues -- 0.08912 0.09636 0.13636 0.15037 0.16266 Alpha virt. eigenvalues -- 0.17584 0.17778 0.17816 0.18440 0.20219 Alpha virt. eigenvalues -- 0.20487 0.20642 0.21089 0.21819 0.21909 Alpha virt. eigenvalues -- 0.22105 0.22261 0.22827 0.26171 0.26567 Alpha virt. eigenvalues -- 0.26806 0.28452 0.30959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19599 -1.10819 -1.10328 -0.99727 -0.98880 1 1 C 1S 0.01563 -0.00009 0.38984 -0.33358 -0.29550 2 1PX 0.01187 0.00002 -0.09686 -0.13853 0.02925 3 1PY -0.00211 0.00001 -0.06134 0.03362 -0.21468 4 1PZ 0.00000 -0.00354 0.00001 0.00000 0.00000 5 2 C 1S 0.01569 -0.00009 0.38987 -0.33477 0.29395 6 1PX 0.01191 0.00002 -0.09696 -0.13839 -0.02947 7 1PY 0.00209 -0.00001 0.06117 -0.03295 -0.21497 8 1PZ 0.00000 -0.00355 0.00001 0.00001 0.00001 9 3 C 1S 0.00124 -0.00008 0.36062 0.07146 0.38707 10 1PX 0.00301 0.00000 0.01304 -0.20027 0.05883 11 1PY 0.00059 -0.00003 0.13169 0.03770 -0.00155 12 1PZ 0.00000 -0.00068 -0.00001 0.00001 0.00000 13 4 C 1S -0.00101 -0.00007 0.34304 0.38387 0.15631 14 1PX 0.00024 -0.00003 0.11809 -0.00060 0.07918 15 1PY 0.00000 -0.00001 0.06482 0.08759 -0.11318 16 1PZ 0.00000 -0.00013 -0.00001 0.00000 0.00000 17 5 C 1S -0.00101 -0.00007 0.34303 0.38444 -0.15472 18 1PX 0.00024 -0.00003 0.11818 -0.00017 -0.07905 19 1PY 0.00000 0.00001 -0.06466 -0.08718 -0.11365 20 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00001 21 6 C 1S 0.00123 -0.00008 0.36057 0.07294 -0.38683 22 1PX 0.00300 0.00000 0.01323 -0.19994 -0.05969 23 1PY -0.00059 0.00003 -0.13167 -0.03799 -0.00173 24 1PZ 0.00000 -0.00068 0.00000 0.00001 0.00000 25 7 C 1S 0.03749 -0.00003 0.13220 -0.30697 -0.29997 26 1PX 0.02236 0.00002 -0.07348 0.07192 0.09642 27 1PY -0.01762 0.00001 -0.04640 0.06609 0.00738 28 1PZ 0.00001 -0.01286 0.00000 0.00000 0.00000 29 8 C 1S 0.03778 -0.00003 0.13226 -0.30829 0.29883 30 1PX 0.02253 0.00002 -0.07355 0.07239 -0.09612 31 1PY 0.01771 -0.00001 0.04627 -0.06599 0.00689 32 1PZ 0.00001 -0.01295 0.00000 0.00001 0.00000 33 9 H 1S 0.00069 -0.00002 0.10742 0.01205 0.17884 34 10 H 1S -0.00044 -0.00002 0.09785 0.15346 0.06632 35 11 H 1S -0.00044 -0.00002 0.09784 0.15370 -0.06566 36 12 H 1S 0.00068 -0.00002 0.10740 0.01274 -0.17877 37 13 H 1S 0.01811 0.00741 0.04716 -0.12131 -0.12922 38 14 H 1S 0.01824 0.00746 0.04720 -0.12189 0.12884 39 15 H 1S 0.01824 -0.00747 0.04720 -0.12188 0.12886 40 16 H 1S 0.01811 -0.00742 0.04716 -0.12130 -0.12924 41 17 S 1S 0.62463 0.00000 0.00548 -0.04332 -0.00002 42 1PX 0.21681 0.00026 -0.03261 0.09202 -0.00002 43 1PY -0.00018 -0.00001 -0.00003 0.00021 -0.04151 44 1PZ 0.00012 -0.47157 -0.00012 0.00005 0.00000 45 1D 0 0.09075 -0.00009 -0.00406 0.01232 -0.00001 46 1D+1 -0.00007 -0.09775 -0.00002 -0.00001 0.00000 47 1D-1 0.00000 0.00004 0.00000 0.00000 0.00000 48 1D+2 0.02111 0.00005 0.00011 0.00079 0.00000 49 1D-2 -0.00001 0.00000 0.00001 -0.00003 0.00444 50 18 O 1S 0.44755 0.58785 -0.01715 0.05489 -0.00003 51 1PX -0.09825 -0.11285 -0.00272 0.01433 0.00000 52 1PY 0.00002 0.00004 -0.00001 0.00006 -0.01028 53 1PZ 0.25263 0.15951 -0.00685 0.01290 -0.00001 54 19 O 1S 0.44755 -0.58784 -0.01741 0.05489 -0.00003 55 1PX -0.09798 0.11268 -0.00268 0.01435 0.00000 56 1PY 0.00001 -0.00003 -0.00001 0.00005 -0.01028 57 1PZ -0.25274 0.15962 0.00692 -0.01289 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.88762 -0.85240 -0.77990 -0.74366 -0.73118 1 1 C 1S -0.10137 -0.15051 -0.21330 -0.01932 0.21771 2 1PX -0.15510 0.22594 -0.10188 -0.06920 -0.13222 3 1PY -0.07820 0.11217 0.31364 -0.04554 0.13135 4 1PZ 0.00001 -0.00002 0.00001 0.00002 0.00001 5 2 C 1S 0.10081 -0.15101 -0.21354 -0.02180 -0.21738 6 1PX 0.15550 0.22582 -0.10143 -0.06804 0.13260 7 1PY -0.07830 -0.11147 -0.31364 0.04699 0.13124 8 1PZ -0.00001 -0.00001 0.00002 0.00002 -0.00002 9 3 C 1S -0.28143 -0.15369 0.31998 0.05609 -0.11650 10 1PX 0.17895 -0.12438 -0.02155 -0.01563 -0.29633 11 1PY -0.00672 -0.04275 -0.19236 0.01477 -0.00212 12 1PZ -0.00001 0.00001 0.00001 0.00001 0.00002 13 4 C 1S -0.27340 0.25459 -0.11262 -0.04348 0.25471 14 1PX -0.06774 -0.15343 0.14220 0.07292 -0.06911 15 1PY 0.19042 0.10225 -0.20673 -0.03982 -0.16840 16 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 17 5 C 1S 0.27396 0.25397 -0.11279 -0.04632 -0.25430 18 1PX 0.06722 -0.15336 0.14191 0.07347 0.06860 19 1PY 0.19035 -0.10291 0.20684 0.03805 -0.16879 20 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 21 6 C 1S 0.28125 -0.15407 0.32002 0.05710 0.11583 22 1PX -0.17925 -0.12388 -0.02162 -0.01231 0.29657 23 1PY -0.00687 0.04256 0.19230 -0.01480 -0.00165 24 1PZ 0.00001 0.00001 0.00000 0.00001 -0.00002 25 7 C 1S -0.36374 0.35985 0.11962 -0.10183 -0.23686 26 1PX 0.01386 0.07039 0.02583 0.07392 -0.18247 27 1PY -0.01417 0.04203 0.15067 -0.05762 -0.11323 28 1PZ 0.00001 -0.00002 0.00001 0.00005 0.00004 29 8 C 1S 0.36433 0.35904 0.11950 -0.09963 0.23761 30 1PX -0.01366 0.07064 0.02605 0.07625 0.18173 31 1PY -0.01438 -0.04194 -0.15078 0.05685 -0.11358 32 1PZ -0.00001 -0.00001 0.00002 0.00005 -0.00004 33 9 H 1S -0.12202 -0.04161 0.25906 0.01541 -0.04988 34 10 H 1S -0.14341 0.16133 -0.06109 -0.04584 0.20437 35 11 H 1S 0.14373 0.16097 -0.06121 -0.04803 -0.20393 36 12 H 1S 0.12201 -0.04178 0.25905 0.01585 0.04960 37 13 H 1S -0.17366 0.19051 0.10305 -0.05586 -0.17402 38 14 H 1S 0.17399 0.19010 0.10308 -0.05428 0.17434 39 15 H 1S 0.17399 0.19008 0.10315 -0.05428 0.17430 40 16 H 1S -0.17366 0.19050 0.10311 -0.05586 -0.17398 41 17 S 1S 0.00035 0.14323 -0.01874 0.49411 -0.00260 42 1PX -0.00044 -0.13312 0.01364 -0.08814 0.00016 43 1PY -0.07924 -0.00019 -0.00012 -0.00065 -0.12759 44 1PZ 0.00000 -0.00007 0.00001 -0.00005 0.00000 45 1D 0 -0.00007 -0.01807 0.00011 -0.01267 0.00003 46 1D+1 0.00000 0.00002 0.00000 0.00001 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 48 1D+2 -0.00001 -0.00549 -0.00258 -0.00624 0.00001 49 1D-2 0.00807 0.00003 0.00000 0.00005 0.00678 50 18 O 1S -0.00039 -0.12841 0.01076 -0.48935 0.00260 51 1PX -0.00013 -0.04601 0.00634 -0.15119 0.00075 52 1PY -0.02335 -0.00007 -0.00006 -0.00023 -0.05742 53 1PZ 0.00000 0.01237 -0.00523 0.25348 -0.00151 54 19 O 1S -0.00039 -0.12839 0.01076 -0.48935 0.00260 55 1PX -0.00013 -0.04599 0.00633 -0.15091 0.00075 56 1PY -0.02335 -0.00007 -0.00006 -0.00024 -0.05741 57 1PZ 0.00000 -0.01242 0.00523 -0.25365 0.00151 11 12 13 14 15 O O O O O Eigenvalues -- -0.63008 -0.58325 -0.58200 -0.57840 -0.55800 1 1 C 1S -0.10180 0.19500 0.03115 -0.00013 0.10087 2 1PX -0.18631 0.14556 -0.18129 0.00075 -0.00901 3 1PY -0.01790 0.09537 0.26802 -0.00105 0.03217 4 1PZ -0.00001 -0.00003 0.00111 0.27368 0.00006 5 2 C 1S -0.10185 -0.19497 0.03032 -0.00013 -0.10116 6 1PX -0.18644 -0.14532 -0.18137 0.00075 0.01001 7 1PY 0.01765 0.09608 -0.26795 0.00106 0.03233 8 1PZ -0.00001 0.00002 0.00112 0.27382 -0.00006 9 3 C 1S -0.04173 0.18215 -0.03360 0.00010 0.02637 10 1PX -0.00882 -0.00292 0.34199 -0.00136 -0.03279 11 1PY 0.30005 -0.21408 0.00883 0.00000 -0.15730 12 1PZ -0.00002 0.00002 0.00054 0.14263 -0.00002 13 4 C 1S -0.02667 -0.18718 0.00772 -0.00002 -0.05306 14 1PX 0.31021 0.16214 -0.22192 0.00091 0.00718 15 1PY 0.21031 0.09547 0.26028 -0.00099 0.01773 16 1PZ -0.00002 -0.00001 0.00033 0.08609 -0.00001 17 5 C 1S -0.02661 0.18714 0.00829 -0.00002 0.05317 18 1PX 0.31048 -0.16206 -0.22193 0.00091 -0.00575 19 1PY -0.20981 0.09610 -0.26034 0.00100 0.01791 20 1PZ -0.00001 0.00000 0.00035 0.08607 0.00001 21 6 C 1S -0.04179 -0.18207 -0.03409 0.00011 -0.02641 22 1PX -0.00841 0.00244 0.34207 -0.00136 0.03173 23 1PY -0.30008 -0.21387 -0.00916 0.00000 -0.15756 24 1PZ 0.00000 -0.00001 0.00054 0.14255 0.00003 25 7 C 1S 0.09151 0.01717 -0.01455 0.00006 -0.05039 26 1PX 0.16671 -0.23011 -0.12833 0.00044 -0.00726 27 1PY 0.19313 -0.19467 0.13014 -0.00044 -0.16127 28 1PZ -0.00005 -0.00007 0.00182 0.43545 0.00025 29 8 C 1S 0.09138 -0.01732 -0.01451 0.00006 0.05069 30 1PX 0.16695 0.23075 -0.12775 0.00044 0.00699 31 1PY -0.19300 -0.19410 -0.13173 0.00046 -0.16097 32 1PZ -0.00004 0.00007 0.00183 0.43608 -0.00024 33 9 H 1S -0.21333 0.24333 -0.02107 0.00005 0.12798 34 10 H 1S -0.25881 -0.22616 0.04555 -0.00021 -0.03917 35 11 H 1S -0.25874 0.22630 0.04618 -0.00021 0.03840 36 12 H 1S -0.21338 -0.24315 -0.02191 0.00005 -0.12821 37 13 H 1S 0.13024 -0.09246 0.01192 -0.24623 -0.07853 38 14 H 1S 0.13015 0.09230 0.01263 -0.24655 0.07859 39 15 H 1S 0.13013 0.09240 0.01479 0.24640 0.07838 40 16 H 1S 0.13021 -0.09257 0.01407 0.24608 -0.07832 41 17 S 1S -0.01393 -0.00001 -0.04716 0.00023 0.00016 42 1PX -0.02040 -0.00046 0.28549 -0.00141 -0.00025 43 1PY -0.00043 -0.22009 0.00041 0.00000 0.50446 44 1PZ -0.00003 0.00000 0.00075 0.15955 -0.00001 45 1D 0 -0.00282 0.00001 -0.02440 0.00013 0.00009 46 1D+1 0.00000 0.00000 0.00006 0.01100 0.00000 47 1D-1 0.00000 -0.00001 0.00000 -0.00006 0.00004 48 1D+2 -0.00661 -0.00007 0.02324 -0.00012 -0.00002 49 1D-2 -0.00001 -0.01890 -0.00001 0.00000 0.05722 50 18 O 1S 0.02110 0.00017 -0.10066 0.15520 0.00009 51 1PX -0.00177 -0.00025 0.16332 0.16255 -0.00021 52 1PY -0.00031 -0.19803 0.00037 0.00004 0.52085 53 1PZ -0.03074 -0.00035 0.20739 -0.15151 -0.00028 54 19 O 1S 0.02114 0.00017 -0.10181 -0.15430 0.00009 55 1PX -0.00176 -0.00025 0.16234 -0.16395 -0.00022 56 1PY -0.00031 -0.19803 0.00036 -0.00005 0.52088 57 1PZ 0.03076 0.00036 -0.20827 -0.14976 0.00025 16 17 18 19 20 O O O O O Eigenvalues -- -0.55407 -0.54568 -0.54025 -0.52431 -0.52269 1 1 C 1S 0.00000 0.00004 0.01343 -0.04139 -0.02065 2 1PX 0.00000 -0.00005 0.13676 0.27531 0.23064 3 1PY -0.00001 -0.00001 -0.14730 0.27969 0.02508 4 1PZ 0.13867 -0.12834 0.00012 -0.00003 -0.00003 5 2 C 1S 0.00000 -0.00004 0.01336 -0.04116 0.02087 6 1PX 0.00000 0.00005 0.13659 0.27437 -0.23212 7 1PY 0.00002 -0.00001 0.14745 -0.27912 0.02644 8 1PZ 0.13779 0.12894 0.00011 -0.00001 0.00003 9 3 C 1S 0.00000 -0.00007 -0.01843 0.00577 0.06461 10 1PX 0.00001 0.00001 -0.21425 -0.07663 -0.01479 11 1PY 0.00000 -0.00011 0.02428 -0.01940 0.44682 12 1PZ 0.08132 0.06955 0.00009 0.00000 0.00000 13 4 C 1S 0.00000 0.00002 0.00739 0.04979 0.03722 14 1PX -0.00001 -0.00011 0.12177 0.24539 0.25568 15 1PY 0.00000 -0.00002 -0.16719 0.25216 0.01727 16 1PZ 0.05520 0.02352 0.00006 -0.00002 -0.00001 17 5 C 1S 0.00000 -0.00002 0.00732 0.04959 -0.03749 18 1PX -0.00001 0.00012 0.12180 0.24410 -0.25695 19 1PY 0.00001 -0.00002 0.16732 -0.25167 0.01854 20 1PZ 0.05536 -0.02324 0.00005 0.00000 0.00001 21 6 C 1S 0.00000 0.00007 -0.01826 0.00530 -0.06467 22 1PX 0.00001 -0.00001 -0.21424 -0.07657 0.01431 23 1PY 0.00001 -0.00011 -0.02476 0.02205 0.44663 24 1PZ 0.08177 -0.06916 0.00009 0.00000 -0.00002 25 7 C 1S -0.00002 -0.00002 0.05558 0.00879 -0.00823 26 1PX 0.00001 0.00016 -0.03166 -0.25627 -0.13137 27 1PY 0.00001 -0.00024 0.04124 -0.25456 -0.16248 28 1PZ 0.18707 -0.53117 0.00017 -0.00001 -0.00007 29 8 C 1S -0.00002 0.00002 0.05572 0.00879 0.00824 30 1PX 0.00001 -0.00016 -0.03201 -0.25557 0.13291 31 1PY 0.00000 -0.00021 -0.04197 0.25383 -0.16394 32 1PZ 0.18335 0.53200 0.00017 -0.00002 0.00008 33 9 H 1S 0.00000 0.00005 -0.02602 0.01254 -0.29057 34 10 H 1S 0.00001 0.00009 -0.01119 -0.22341 -0.14978 35 11 H 1S 0.00001 -0.00009 -0.01142 -0.22240 0.15104 36 12 H 1S 0.00000 -0.00005 -0.02607 0.01430 0.29041 37 13 H 1S -0.10527 0.31129 0.03723 -0.12679 -0.07971 38 14 H 1S -0.10309 -0.31171 0.03752 -0.12641 0.08047 39 15 H 1S 0.10304 0.31173 0.03775 -0.12647 0.08059 40 16 H 1S 0.10523 -0.31132 0.03746 -0.12684 -0.07982 41 17 S 1S 0.00005 0.00000 -0.11122 0.00525 -0.00002 42 1PX -0.00005 0.00000 0.40043 0.00390 0.00001 43 1PY -0.00001 0.00018 -0.00022 -0.00027 0.06596 44 1PZ -0.31019 -0.00110 0.00015 -0.00001 0.00000 45 1D 0 -0.00004 0.00000 -0.11116 -0.00084 0.00000 46 1D+1 -0.08232 -0.00041 0.00010 -0.00001 0.00000 47 1D-1 0.00006 -0.01714 0.00000 0.00000 0.00001 48 1D+2 0.00002 0.00000 0.05292 0.00890 -0.00004 49 1D-2 0.00000 0.00003 -0.00006 -0.00005 0.01161 50 18 O 1S -0.29767 -0.00106 -0.07960 -0.00306 0.00001 51 1PX -0.32351 -0.00111 0.42807 0.01015 -0.00001 52 1PY 0.00006 0.03593 -0.00027 -0.00035 0.08794 53 1PZ 0.41276 0.00168 0.27706 0.01529 -0.00007 54 19 O 1S 0.29779 0.00106 -0.07947 -0.00302 0.00001 55 1PX 0.32268 0.00111 0.42851 0.01019 -0.00001 56 1PY -0.00004 -0.03552 -0.00028 -0.00035 0.08793 57 1PZ 0.41343 0.00168 -0.27636 -0.01520 0.00007 21 22 23 24 25 O O O O O Eigenvalues -- -0.46978 -0.45967 -0.45838 -0.45338 -0.45029 1 1 C 1S -0.00002 -0.01291 0.00001 0.00001 0.00795 2 1PX -0.00003 0.29746 -0.00028 0.00001 -0.03131 3 1PY -0.00001 -0.02393 0.00002 0.00004 0.29392 4 1PZ 0.24361 0.00002 -0.00990 -0.01725 0.00003 5 2 C 1S -0.00002 0.01293 -0.00001 0.00001 0.00795 6 1PX -0.00003 -0.29718 0.00028 0.00001 -0.03073 7 1PY 0.00003 -0.02438 0.00002 -0.00004 -0.29396 8 1PZ 0.24367 -0.00002 0.00975 -0.01714 0.00005 9 3 C 1S 0.00003 -0.02894 0.00002 -0.00001 -0.02158 10 1PX 0.00010 0.33907 -0.00032 -0.00002 -0.02382 11 1PY -0.00007 0.00154 0.00000 0.00005 0.33483 12 1PZ 0.37550 -0.00005 0.00783 -0.05226 0.00010 13 4 C 1S -0.00001 0.02782 -0.00002 0.00000 0.00174 14 1PX -0.00002 -0.35242 0.00033 0.00001 0.00335 15 1PY 0.00014 -0.00604 0.00000 -0.00007 -0.37550 16 1PZ 0.44732 0.00000 0.00297 -0.07319 0.00016 17 5 C 1S -0.00001 -0.02778 0.00002 0.00000 0.00175 18 1PX -0.00002 0.35258 -0.00033 0.00001 0.00268 19 1PY -0.00011 -0.00548 0.00000 0.00006 0.37550 20 1PZ 0.44730 0.00000 -0.00343 -0.07323 0.00014 21 6 C 1S 0.00003 0.02888 -0.00002 -0.00001 -0.02160 22 1PX 0.00010 -0.33926 0.00032 -0.00002 -0.02320 23 1PY 0.00009 0.00104 0.00000 -0.00005 -0.33492 24 1PZ 0.37545 0.00005 -0.00817 -0.05235 0.00011 25 7 C 1S 0.00000 0.08280 -0.00008 0.00000 0.02645 26 1PX 0.00015 -0.10619 0.00011 -0.00006 -0.17874 27 1PY -0.00010 -0.26091 0.00024 0.00001 -0.04216 28 1PZ -0.21388 0.00010 -0.02858 0.05829 -0.00010 29 8 C 1S 0.00000 -0.08294 0.00008 0.00000 0.02639 30 1PX 0.00015 0.10609 -0.00011 -0.00006 -0.17891 31 1PY 0.00009 -0.26095 0.00024 0.00000 0.04215 32 1PZ -0.21380 -0.00009 0.02887 0.05863 -0.00011 33 9 H 1S 0.00008 -0.01333 0.00001 -0.00005 -0.29189 34 10 H 1S -0.00003 0.27015 -0.00025 0.00002 0.15696 35 11 H 1S -0.00003 -0.27021 0.00025 0.00002 0.15705 36 12 H 1S 0.00008 0.01330 -0.00001 -0.00005 -0.29193 37 13 H 1S 0.14138 -0.06800 0.01488 -0.03566 -0.03498 38 14 H 1S 0.14130 0.06797 -0.01506 -0.03585 -0.03499 39 15 H 1S -0.14128 0.06795 0.01493 0.03583 -0.03510 40 16 H 1S -0.14136 -0.06797 -0.01475 0.03563 -0.03509 41 17 S 1S 0.00000 -0.00010 0.00000 0.00000 -0.02455 42 1PX 0.00002 0.00005 0.00000 0.00005 0.01332 43 1PY 0.00000 0.00688 0.00000 0.00000 -0.00004 44 1PZ -0.00768 0.00000 0.00012 -0.08380 0.00002 45 1D 0 0.00000 0.00023 -0.00001 0.00019 0.04864 46 1D+1 0.04149 0.00000 -0.00019 0.19514 -0.00007 47 1D-1 0.00014 0.00019 0.20627 0.00015 0.00000 48 1D+2 -0.00001 -0.00008 -0.00001 -0.00011 -0.00503 49 1D-2 0.00000 -0.01449 -0.00010 0.00001 -0.00006 50 18 O 1S 0.00688 -0.00004 -0.00001 0.00297 -0.00810 51 1PX -0.06517 -0.00053 0.00038 -0.52181 -0.09936 52 1PY -0.00045 -0.03470 -0.69082 -0.00061 -0.00017 53 1PZ -0.09325 -0.00002 0.00061 -0.43681 0.00995 54 19 O 1S -0.00688 -0.00004 0.00001 -0.00297 -0.00810 55 1PX 0.06545 -0.00053 -0.00038 0.52225 -0.09948 56 1PY 0.00045 -0.03339 0.69089 0.00059 -0.00017 57 1PZ -0.09321 0.00002 0.00057 -0.43625 -0.00996 26 27 28 29 30 O O O O V Eigenvalues -- -0.39019 -0.35841 -0.34788 -0.31791 -0.07743 1 1 C 1S -0.03656 -0.00002 0.00000 0.03225 0.04055 2 1PX -0.08277 0.00004 0.00005 -0.06487 0.02064 3 1PY 0.11363 0.00002 -0.00001 -0.05210 -0.05392 4 1PZ 0.00023 -0.25718 0.51141 0.00000 0.00009 5 2 C 1S -0.03642 0.00002 0.00000 -0.03254 0.04071 6 1PX -0.08355 -0.00003 0.00006 0.06458 0.02059 7 1PY -0.11354 0.00003 0.00004 -0.05258 0.05417 8 1PZ 0.00024 0.25733 0.51135 0.00000 0.00009 9 3 C 1S 0.04111 0.00003 0.00000 -0.05512 -0.05848 10 1PX 0.09184 0.00011 -0.00001 -0.10295 -0.07472 11 1PY 0.06396 0.00003 -0.00001 -0.01131 -0.03358 12 1PZ -0.00006 0.57606 0.04267 0.00032 0.00017 13 4 C 1S -0.01241 -0.00001 0.00000 0.01432 0.01195 14 1PX -0.03934 -0.00003 -0.00001 0.05471 0.01831 15 1PY -0.02524 0.00001 -0.00001 -0.01198 -0.00439 16 1PZ -0.00029 0.29672 -0.44301 0.00019 -0.00013 17 5 C 1S -0.01233 0.00001 0.00000 -0.01439 0.01198 18 1PX -0.03861 0.00003 -0.00001 -0.05486 0.01836 19 1PY 0.02526 0.00000 -0.00002 -0.01203 0.00444 20 1PZ -0.00029 -0.29691 -0.44290 -0.00019 -0.00013 21 6 C 1S 0.04075 -0.00004 0.00000 0.05541 -0.05859 22 1PX 0.09081 -0.00011 -0.00001 0.10347 -0.07491 23 1PY -0.06375 0.00000 0.00001 -0.01143 0.03350 24 1PZ -0.00006 -0.57605 0.04287 -0.00032 0.00016 25 7 C 1S 0.02425 -0.00003 0.00001 0.07672 -0.10467 26 1PX 0.20915 -0.00025 0.00000 0.45025 -0.38444 27 1PY -0.24236 0.00022 0.00001 -0.40536 0.36404 28 1PZ 0.00008 0.07728 -0.12748 0.00031 -0.00028 29 8 C 1S 0.02465 0.00003 0.00001 -0.07698 -0.10491 30 1PX 0.21176 0.00025 0.00000 -0.44854 -0.38329 31 1PY 0.24448 0.00021 -0.00001 -0.40399 -0.36331 32 1PZ 0.00007 -0.07734 -0.12746 -0.00029 -0.00026 33 9 H 1S -0.03867 0.00001 0.00001 -0.01930 0.00606 34 10 H 1S 0.03575 0.00003 -0.00001 -0.03600 -0.01429 35 11 H 1S 0.03522 -0.00003 -0.00001 0.03613 -0.01433 36 12 H 1S -0.03878 -0.00001 0.00001 0.01917 0.00601 37 13 H 1S -0.04922 -0.06273 0.10973 -0.04296 0.01960 38 14 H 1S -0.04958 0.06275 0.10967 0.04288 0.01971 39 15 H 1S -0.04972 -0.06278 -0.10961 0.04288 0.01968 40 16 H 1S -0.04936 0.06276 -0.10966 -0.04295 0.01957 41 17 S 1S 0.34069 0.00000 -0.00030 0.00149 0.41909 42 1PX -0.28519 0.00000 0.00022 -0.00089 -0.05866 43 1PY -0.00032 -0.00009 0.00000 0.24817 0.00117 44 1PZ -0.00016 0.00000 -0.00202 -0.00001 -0.00003 45 1D 0 -0.27021 0.00000 0.00018 -0.00075 -0.15967 46 1D+1 0.00027 0.00001 0.00174 0.00000 0.00012 47 1D-1 -0.00001 -0.00047 0.00000 -0.00006 -0.00001 48 1D+2 0.01466 0.00000 0.00000 -0.00013 -0.05115 49 1D-2 0.00038 0.00005 0.00000 -0.11202 -0.00027 50 18 O 1S 0.04064 0.00000 -0.00099 0.00003 -0.04255 51 1PX 0.42388 0.00004 0.01174 0.00085 0.10880 52 1PY 0.00075 0.00582 0.00003 -0.24653 -0.00070 53 1PZ -0.18443 0.00000 0.00042 -0.00077 -0.27478 54 19 O 1S 0.04064 0.00000 0.00096 0.00003 -0.04255 55 1PX 0.42366 -0.00004 -0.01221 0.00084 0.10850 56 1PY 0.00076 -0.00559 -0.00003 -0.24654 -0.00069 57 1PZ 0.18490 0.00000 0.00007 0.00079 0.27490 31 32 33 34 35 V V V V V Eigenvalues -- 0.00482 0.00513 0.00546 0.05324 0.08912 1 1 C 1S -0.00032 -0.00001 -0.01381 0.00933 -0.00001 2 1PX -0.00005 -0.00002 -0.00049 0.03475 0.00002 3 1PY 0.00126 0.00001 0.05343 0.02390 0.00003 4 1PZ -0.51003 -0.28799 0.01219 -0.00004 0.38093 5 2 C 1S 0.00031 -0.00001 0.01359 0.00953 0.00001 6 1PX 0.00004 -0.00002 0.00022 0.03499 -0.00002 7 1PY 0.00129 -0.00001 0.05354 -0.02368 0.00001 8 1PZ 0.51226 -0.28402 -0.01217 -0.00004 -0.38090 9 3 C 1S 0.00069 0.00002 0.02926 0.01866 0.00001 10 1PX 0.00076 0.00005 0.03201 0.02425 0.00003 11 1PY 0.00036 0.00003 0.01542 0.00910 0.00002 12 1PZ -0.00319 0.57197 -0.00006 0.00003 0.40283 13 4 C 1S -0.00016 0.00000 -0.00680 0.00017 0.00000 14 1PX -0.00028 -0.00002 -0.01088 0.00151 -0.00002 15 1PY 0.00018 -0.00001 0.00831 -0.00058 0.00000 16 1PZ -0.47550 -0.29828 0.01144 -0.00001 -0.42883 17 5 C 1S 0.00016 0.00000 0.00675 0.00019 0.00000 18 1PX 0.00027 -0.00001 0.01081 0.00153 0.00002 19 1PY 0.00021 -0.00001 0.00830 0.00060 0.00002 20 1PZ 0.47783 -0.29449 -0.01142 -0.00001 0.42885 21 6 C 1S -0.00069 0.00001 -0.02912 0.01856 -0.00001 22 1PX -0.00075 0.00005 -0.03187 0.02415 -0.00003 23 1PY 0.00036 0.00000 0.01528 -0.00900 0.00000 24 1PZ -0.00130 0.57196 0.00002 0.00003 -0.40289 25 7 C 1S -0.00171 0.00001 -0.07236 0.03778 -0.00002 26 1PX -0.00490 0.00005 -0.20797 0.14493 -0.00006 27 1PY 0.00429 -0.00005 0.18208 -0.11376 0.00006 28 1PZ 0.01583 0.00605 -0.00052 0.00009 0.01745 29 8 C 1S 0.00172 0.00003 0.07293 0.03826 0.00002 30 1PX 0.00491 0.00010 0.20865 0.14590 0.00006 31 1PY 0.00430 0.00010 0.18287 0.11465 0.00006 32 1PZ -0.01589 0.00592 0.00051 0.00008 -0.01747 33 9 H 1S 0.00024 0.00000 0.01037 -0.00342 0.00001 34 10 H 1S 0.00022 0.00001 0.00937 0.00469 0.00001 35 11 H 1S -0.00022 0.00000 -0.00933 0.00466 -0.00001 36 12 H 1S -0.00024 0.00000 -0.01035 -0.00347 -0.00001 37 13 H 1S -0.07437 -0.04012 -0.01583 0.00144 0.06483 38 14 H 1S 0.07467 -0.03953 0.01592 0.00149 -0.06484 39 15 H 1S -0.07379 0.03952 0.01947 0.00149 0.06483 40 16 H 1S 0.07349 0.04009 -0.01938 0.00144 -0.06481 41 17 S 1S -0.00003 -0.00008 -0.00107 0.13198 0.00000 42 1PX -0.00002 -0.00006 -0.00093 0.75949 0.00000 43 1PY 0.01860 0.00010 0.77592 0.00110 0.00006 44 1PZ -0.00001 -0.00087 -0.00002 0.00041 -0.00005 45 1D 0 0.00001 0.00003 0.00045 -0.15798 0.00000 46 1D+1 0.00001 0.00064 0.00000 0.00007 0.00002 47 1D-1 0.00064 0.00000 -0.00005 -0.00001 -0.00021 48 1D+2 0.00001 0.00002 0.00026 -0.14262 0.00000 49 1D-2 -0.00163 -0.00001 -0.06701 0.00016 0.00001 50 18 O 1S 0.00000 -0.00009 0.00030 -0.11175 -0.00001 51 1PX 0.00001 0.00032 -0.00004 -0.12815 0.00002 52 1PY -0.00661 -0.00004 -0.32907 -0.00047 -0.00072 53 1PZ 0.00002 -0.00033 0.00113 -0.33580 -0.00001 54 19 O 1S 0.00001 0.00013 0.00030 -0.11175 0.00001 55 1PX -0.00001 -0.00033 -0.00003 -0.12852 -0.00002 56 1PY -0.00919 -0.00004 -0.32901 -0.00045 0.00068 57 1PZ -0.00003 -0.00047 -0.00112 0.33566 -0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.09636 0.13636 0.15037 0.16266 0.17584 1 1 C 1S -0.00002 0.06818 0.08488 -0.45122 0.04761 2 1PX -0.00002 0.42538 0.07694 -0.26900 -0.12723 3 1PY -0.00001 0.07372 0.42461 0.28287 -0.31013 4 1PZ -0.00313 -0.00002 -0.00003 -0.00001 0.00002 5 2 C 1S -0.00002 0.06922 -0.08516 0.45172 -0.04370 6 1PX -0.00002 0.42639 -0.07634 0.26782 0.12743 7 1PY 0.00001 -0.07386 0.42466 0.28283 -0.31307 8 1PZ -0.00321 -0.00002 0.00001 0.00000 0.00000 9 3 C 1S 0.00000 0.05808 0.11125 -0.07640 0.02777 10 1PX 0.00000 0.30571 0.00896 0.00838 -0.12995 11 1PY 0.00000 0.02669 0.21746 0.04715 0.11130 12 1PZ 0.00228 -0.00002 -0.00002 -0.00001 0.00000 13 4 C 1S 0.00000 0.07223 0.00566 0.04496 0.18249 14 1PX 0.00000 0.17220 -0.08682 0.03313 -0.06443 15 1PY 0.00000 -0.05853 0.29849 0.01109 0.50150 16 1PZ -0.00086 0.00000 0.00000 0.00000 -0.00001 17 5 C 1S 0.00000 0.07213 -0.00550 -0.04510 -0.18201 18 1PX 0.00000 0.17184 0.08708 -0.03400 0.06084 19 1PY 0.00000 0.05823 0.29878 0.01089 0.50171 20 1PZ -0.00079 -0.00001 -0.00002 0.00000 -0.00002 21 6 C 1S 0.00000 0.05843 -0.11101 0.07633 -0.02786 22 1PX 0.00000 0.30581 -0.00796 -0.00972 0.12580 23 1PY 0.00000 -0.02668 0.21720 0.04723 0.11278 24 1PZ 0.00221 -0.00002 0.00001 0.00001 -0.00001 25 7 C 1S 0.00001 -0.18842 -0.09460 0.20053 0.01596 26 1PX -0.00001 0.24171 0.26030 -0.18132 -0.15092 27 1PY -0.00001 0.25133 0.14783 -0.18935 -0.11379 28 1PZ -0.00668 -0.00005 0.00004 0.00007 -0.00003 29 8 C 1S 0.00001 -0.18898 0.09395 -0.20035 -0.01689 30 1PX -0.00001 0.24312 -0.26004 0.18161 0.15359 31 1PY 0.00001 -0.25196 0.14729 -0.18892 -0.11556 32 1PZ -0.00666 -0.00004 -0.00005 -0.00006 0.00003 33 9 H 1S 0.00000 -0.03558 0.17894 0.14292 0.10717 34 10 H 1S 0.00000 0.09955 0.10102 -0.00788 0.05758 35 11 H 1S 0.00000 0.09977 -0.10046 0.00719 -0.06087 36 12 H 1S 0.00000 -0.03536 -0.17892 -0.14298 -0.10848 37 13 H 1S 0.02209 -0.03153 -0.06661 -0.03770 0.08413 38 14 H 1S 0.02229 -0.03178 0.06680 0.03765 -0.08483 39 15 H 1S -0.02228 -0.03175 0.06688 0.03774 -0.08490 40 16 H 1S -0.02208 -0.03150 -0.06669 -0.03780 0.08420 41 17 S 1S 0.00000 0.00542 0.00006 -0.00002 -0.00005 42 1PX -0.00042 -0.05225 -0.00002 -0.00012 -0.00014 43 1PY 0.00002 0.00006 -0.03392 -0.02134 0.01413 44 1PZ 0.76223 0.00000 0.00000 0.00000 0.00000 45 1D 0 -0.00036 0.01101 0.00001 0.00004 0.00003 46 1D+1 -0.37876 -0.00002 0.00000 0.00000 0.00000 47 1D-1 0.00020 0.00000 -0.00001 -0.00001 0.00001 48 1D+2 0.00021 -0.00296 0.00006 -0.00007 -0.00014 49 1D-2 -0.00001 -0.00004 -0.00866 -0.01776 0.00583 50 18 O 1S 0.17373 0.00516 -0.00001 0.00001 0.00003 51 1PX -0.27801 0.01287 0.00002 0.00003 0.00001 52 1PY 0.00013 -0.00001 0.01098 0.01033 -0.00492 53 1PZ 0.17103 0.01119 -0.00003 0.00004 0.00007 54 19 O 1S -0.17373 0.00515 -0.00001 0.00001 0.00003 55 1PX 0.27783 0.01289 0.00002 0.00003 0.00001 56 1PY -0.00012 -0.00001 0.01098 0.01033 -0.00493 57 1PZ 0.17134 -0.01117 0.00003 -0.00004 -0.00007 41 42 43 44 45 V V V V V Eigenvalues -- 0.17778 0.17816 0.18440 0.20219 0.20487 1 1 C 1S 0.31319 0.26937 -0.15691 -0.01313 -0.00005 2 1PX 0.00653 -0.34796 0.22394 0.19042 0.00006 3 1PY 0.25450 0.04488 -0.10354 0.00116 -0.00004 4 1PZ -0.00001 0.00001 0.00000 0.00002 -0.05058 5 2 C 1S 0.31161 -0.27068 -0.15706 0.01324 -0.00005 6 1PX 0.00622 0.34779 0.22389 -0.19028 0.00006 7 1PY -0.25036 0.04647 0.10354 0.00078 0.00004 8 1PZ 0.00000 -0.00001 0.00000 -0.00002 -0.05823 9 3 C 1S 0.01600 0.09574 0.36150 -0.30780 0.00004 10 1PX -0.30621 0.45746 -0.07305 0.15173 -0.00001 11 1PY -0.09849 0.07052 0.33446 -0.10203 0.00013 12 1PZ 0.00003 -0.00004 -0.00002 0.00001 0.01894 13 4 C 1S 0.04108 0.12432 -0.19121 0.45533 -0.00010 14 1PX -0.23827 0.21560 -0.32387 0.08533 0.00000 15 1PY -0.01528 -0.04995 0.12511 0.03482 0.00006 16 1PZ 0.00001 0.00000 0.00002 -0.00001 -0.00587 17 5 C 1S 0.04311 -0.12448 -0.19128 -0.45515 -0.00009 18 1PX -0.23969 -0.21451 -0.32367 -0.08556 0.00000 19 1PY 0.00887 -0.05031 -0.12542 0.03481 -0.00007 20 1PZ 0.00001 0.00000 0.00002 0.00001 -0.00510 21 6 C 1S 0.01550 -0.09584 0.36146 0.30794 0.00003 22 1PX -0.30975 -0.45630 -0.07254 -0.15154 -0.00001 23 1PY 0.09722 0.06950 -0.33455 -0.10209 -0.00013 24 1PZ 0.00002 0.00003 0.00000 0.00000 0.01657 25 7 C 1S -0.10295 -0.02336 -0.00297 0.01189 0.00003 26 1PX 0.22237 -0.01186 -0.03833 0.05763 -0.00013 27 1PY 0.14978 -0.06480 0.03524 0.09997 0.00021 28 1PZ 0.00006 0.00006 -0.00011 -0.00014 0.44116 29 8 C 1S -0.10179 0.02377 -0.00309 -0.01224 0.00004 30 1PX 0.22000 0.01086 -0.03821 -0.05758 -0.00014 31 1PY -0.14807 -0.06415 -0.03524 0.10001 -0.00021 32 1PZ 0.00007 -0.00006 -0.00011 0.00013 0.47506 33 9 H 1S -0.11948 -0.01089 0.04580 0.14980 0.00010 34 10 H 1S -0.27521 0.07284 -0.06785 -0.27588 0.00011 35 11 H 1S -0.27502 -0.07169 -0.06787 0.27554 0.00010 36 12 H 1S -0.11803 0.01136 0.04582 -0.15008 0.00010 37 13 H 1S -0.03948 0.05789 -0.00361 -0.06166 0.36411 38 14 H 1S -0.03897 -0.05769 -0.00355 0.06192 0.39177 39 15 H 1S -0.03909 -0.05762 -0.00338 0.06173 -0.39184 40 16 H 1S -0.03960 0.05782 -0.00343 -0.06147 -0.36418 41 17 S 1S -0.00454 0.00002 0.00850 0.00000 0.00000 42 1PX -0.02075 0.00002 -0.00484 0.00002 0.00000 43 1PY -0.00002 -0.00977 -0.00004 0.00599 0.00000 44 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.02345 45 1D 0 0.00544 0.00000 0.00300 -0.00001 0.00001 46 1D+1 -0.00002 0.00000 0.00000 0.00000 0.00437 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00077 48 1D+2 -0.01583 0.00003 0.00658 0.00004 -0.00001 49 1D-2 0.00001 -0.00575 -0.00006 0.00937 0.00000 50 18 O 1S 0.00302 -0.00001 -0.00081 0.00000 -0.00579 51 1PX 0.00342 0.00000 0.00337 0.00000 0.00783 52 1PY 0.00001 0.00297 0.00001 -0.00223 -0.00005 53 1PZ 0.00833 -0.00002 -0.00374 -0.00001 -0.00577 54 19 O 1S 0.00301 -0.00001 -0.00081 0.00000 0.00579 55 1PX 0.00344 0.00000 0.00336 0.00000 -0.00782 56 1PY 0.00001 0.00297 0.00001 -0.00223 0.00005 57 1PZ -0.00832 0.00002 0.00374 0.00001 -0.00578 46 47 48 49 50 V V V V V Eigenvalues -- 0.20642 0.21089 0.21819 0.21909 0.22105 1 1 C 1S 0.00002 0.11575 -0.04730 -0.00213 0.09176 2 1PX 0.00008 -0.02367 -0.03910 -0.06128 -0.00913 3 1PY -0.00010 0.12371 -0.08186 -0.05343 0.07262 4 1PZ -0.10518 0.00001 0.00001 0.00002 0.00000 5 2 C 1S -0.00002 0.11565 -0.04697 0.00097 0.09173 6 1PX -0.00008 -0.02403 -0.04217 0.05959 -0.00914 7 1PY -0.00009 -0.12335 0.08493 -0.05065 -0.07245 8 1PZ 0.10112 0.00002 0.00001 -0.00002 0.00001 9 3 C 1S -0.00006 -0.25108 0.09939 0.10997 0.13698 10 1PX -0.00002 -0.14869 0.01649 0.01337 -0.20914 11 1PY -0.00005 0.28008 -0.11562 -0.20416 -0.13721 12 1PZ -0.03086 0.00000 0.00000 0.00001 0.00001 13 4 C 1S 0.00013 -0.13574 -0.02307 0.04363 -0.29877 14 1PX -0.00004 0.06615 0.01768 0.11284 0.13559 15 1PY 0.00003 0.07430 0.02616 0.17718 0.25037 16 1PZ 0.00988 0.00000 0.00000 -0.00001 -0.00001 17 5 C 1S -0.00013 -0.13582 -0.02184 -0.04549 -0.29882 18 1PX 0.00004 0.06630 0.02191 -0.11188 0.13640 19 1PY 0.00002 -0.07480 -0.03281 0.17510 -0.25050 20 1PZ -0.01029 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00006 -0.25047 0.10370 -0.10633 0.13708 22 1PX 0.00001 -0.14845 0.01669 -0.01339 -0.20933 23 1PY -0.00006 -0.27986 0.12286 -0.19972 0.13724 24 1PZ 0.03216 0.00001 0.00000 0.00000 0.00001 25 7 C 1S -0.00001 0.06956 0.37612 0.32388 -0.09768 26 1PX -0.00013 0.10223 0.03654 0.04286 0.02551 27 1PY 0.00022 0.10773 0.19418 0.18214 -0.01635 28 1PZ 0.47486 -0.00012 -0.00009 -0.00006 -0.00002 29 8 C 1S 0.00001 0.07064 0.38963 -0.30826 -0.09695 30 1PX 0.00012 0.10205 0.03777 -0.04059 0.02565 31 1PY 0.00018 -0.10805 -0.20189 0.17390 0.01605 32 1PZ -0.44084 -0.00012 -0.00009 0.00005 -0.00002 33 9 H 1S -0.00001 0.43849 -0.16603 -0.25740 -0.21677 34 10 H 1S -0.00012 0.17532 0.04197 0.13394 0.40825 35 11 H 1S 0.00012 0.17570 0.04730 -0.13088 0.40877 36 12 H 1S 0.00001 0.43766 -0.17556 0.25117 -0.21715 37 13 H 1S 0.38668 -0.12056 -0.34284 -0.30662 0.07092 38 14 H 1S -0.35868 -0.12140 -0.35550 0.29214 0.07026 39 15 H 1S 0.35868 -0.12124 -0.35546 0.29214 0.07031 40 16 H 1S -0.38668 -0.12040 -0.34281 -0.30663 0.07098 41 17 S 1S 0.00000 -0.00261 -0.00055 -0.00003 0.00070 42 1PX 0.00000 -0.00354 0.00938 0.00015 -0.00665 43 1PY 0.00000 0.00007 0.00033 -0.01314 0.00001 44 1PZ -0.00072 0.00001 0.00000 0.00000 0.00000 45 1D 0 0.00000 -0.00058 -0.00906 -0.00016 0.00481 46 1D+1 0.00014 -0.00001 0.00000 0.00000 -0.00001 47 1D-1 0.01822 0.00000 0.00000 -0.00001 0.00000 48 1D+2 0.00000 -0.01391 -0.01133 -0.00022 -0.00392 49 1D-2 -0.00001 0.00009 0.00047 -0.01815 0.00001 50 18 O 1S -0.00018 0.00138 0.00100 0.00002 0.00017 51 1PX 0.00025 -0.00154 -0.00857 -0.00015 0.00333 52 1PY 0.00091 -0.00003 -0.00024 0.00973 -0.00001 53 1PZ -0.00018 0.00363 0.00156 0.00004 0.00069 54 19 O 1S 0.00018 0.00138 0.00100 0.00002 0.00017 55 1PX -0.00025 -0.00153 -0.00856 -0.00015 0.00333 56 1PY -0.00092 -0.00003 -0.00024 0.00973 -0.00001 57 1PZ -0.00018 -0.00363 -0.00157 -0.00004 -0.00068 51 52 53 54 55 V V V V V Eigenvalues -- 0.22261 0.22827 0.26171 0.26567 0.26806 1 1 C 1S -0.01688 0.13790 -0.00295 0.00785 0.00000 2 1PX 0.13212 -0.13224 -0.01179 0.00236 0.00000 3 1PY -0.10753 -0.19913 0.00692 0.00538 0.00000 4 1PZ -0.00002 0.00002 0.00000 0.00000 0.00203 5 2 C 1S 0.01689 -0.13786 0.00294 0.00790 0.00000 6 1PX -0.13195 0.13239 0.01184 0.00238 0.00000 7 1PY -0.10769 -0.19884 0.00695 -0.00539 0.00000 8 1PZ 0.00002 -0.00001 0.00000 0.00000 -0.00204 9 3 C 1S -0.28168 -0.02770 0.00614 -0.00220 0.00000 10 1PX -0.01115 -0.00484 0.00029 -0.00485 0.00000 11 1PY 0.06788 0.32645 0.00198 -0.00066 0.00000 12 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00048 13 4 C 1S -0.16228 -0.09787 -0.00149 -0.00146 0.00000 14 1PX 0.38530 -0.19428 -0.00371 0.00053 0.00000 15 1PY -0.00874 -0.19151 0.00037 0.00130 0.00000 16 1PZ -0.00002 0.00001 0.00000 0.00000 -0.00009 17 5 C 1S 0.16216 0.09779 0.00148 -0.00146 0.00000 18 1PX -0.38523 0.19466 0.00370 0.00053 0.00000 19 1PY -0.00944 -0.19133 0.00037 -0.00130 0.00000 20 1PZ 0.00002 0.00000 0.00000 0.00000 0.00009 21 6 C 1S 0.28192 0.02788 -0.00612 -0.00219 0.00000 22 1PX 0.01099 0.00429 -0.00029 -0.00483 0.00000 23 1PY 0.06817 0.32682 0.00195 0.00064 0.00000 24 1PZ 0.00000 -0.00001 0.00000 0.00000 -0.00048 25 7 C 1S 0.01242 0.22381 0.02463 -0.00707 0.00000 26 1PX 0.00121 0.00321 0.03347 -0.00049 0.00001 27 1PY 0.04154 0.11110 -0.02765 0.01942 0.00000 28 1PZ 0.00003 -0.00004 0.00002 0.00000 -0.01171 29 8 C 1S -0.01228 -0.22265 -0.02485 -0.00705 0.00000 30 1PX -0.00120 -0.00284 -0.03369 -0.00037 -0.00001 31 1PY 0.04144 0.11058 -0.02785 -0.01949 0.00000 32 1PZ -0.00004 0.00004 -0.00002 0.00000 0.01182 33 9 H 1S 0.24602 0.27915 -0.00339 0.00037 0.00000 34 10 H 1S 0.38504 -0.15151 -0.00111 0.00142 0.00000 35 11 H 1S -0.38487 0.15168 0.00111 0.00142 0.00000 36 12 H 1S -0.24644 -0.27959 0.00338 0.00037 0.00000 37 13 H 1S -0.02131 -0.18643 -0.00815 -0.00082 -0.00458 38 14 H 1S 0.02118 0.18534 0.00822 -0.00087 0.00463 39 15 H 1S 0.02124 0.18534 0.00822 -0.00087 -0.00463 40 16 H 1S -0.02138 -0.18643 -0.00815 -0.00083 0.00458 41 17 S 1S -0.00001 -0.00001 0.00001 -0.04840 0.00000 42 1PX 0.00001 -0.00001 -0.00005 0.02352 0.00000 43 1PY 0.00648 -0.00672 0.04709 -0.00008 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 45 1D 0 -0.00002 0.00000 -0.00058 -0.54936 -0.00004 46 1D+1 0.00000 0.00000 -0.00002 0.00097 0.00027 47 1D-1 0.00001 -0.00001 0.00058 0.00000 0.97817 48 1D+2 0.00002 0.00001 0.00187 0.80640 -0.00003 49 1D-2 0.01292 -0.01052 0.98878 -0.00187 -0.00057 50 18 O 1S 0.00000 0.00000 0.00002 0.02581 -0.00003 51 1PX -0.00001 0.00000 -0.00019 -0.14514 0.00007 52 1PY -0.00261 0.00583 -0.08444 0.00016 0.14630 53 1PZ 0.00000 0.00001 0.00000 0.01463 -0.00005 54 19 O 1S 0.00000 0.00000 0.00002 0.02581 0.00003 55 1PX -0.00001 0.00000 -0.00019 -0.14513 -0.00007 56 1PY -0.00261 0.00583 -0.08446 0.00016 -0.14629 57 1PZ 0.00000 -0.00001 0.00000 -0.01478 -0.00004 56 57 V V Eigenvalues -- 0.28452 0.30959 1 1 C 1S 0.00336 0.00000 2 1PX -0.00359 0.00000 3 1PY 0.00382 0.00000 4 1PZ 0.00000 -0.00045 5 2 C 1S 0.00339 0.00000 6 1PX -0.00359 0.00000 7 1PY -0.00386 0.00000 8 1PZ 0.00000 -0.00045 9 3 C 1S -0.00245 0.00000 10 1PX -0.00148 0.00000 11 1PY -0.00151 0.00000 12 1PZ 0.00000 0.00005 13 4 C 1S 0.00025 0.00000 14 1PX 0.00071 0.00000 15 1PY -0.00009 0.00000 16 1PZ 0.00000 -0.00001 17 5 C 1S 0.00025 0.00000 18 1PX 0.00071 0.00000 19 1PY 0.00010 0.00000 20 1PZ 0.00000 -0.00001 21 6 C 1S -0.00244 0.00000 22 1PX -0.00147 0.00000 23 1PY 0.00150 0.00000 24 1PZ 0.00000 0.00004 25 7 C 1S 0.01283 0.00000 26 1PX 0.02164 0.00000 27 1PY -0.00807 0.00000 28 1PZ 0.00001 0.00260 29 8 C 1S 0.01293 0.00000 30 1PX 0.02180 0.00000 31 1PY 0.00808 0.00000 32 1PZ 0.00001 0.00264 33 9 H 1S 0.00086 0.00000 34 10 H 1S 0.00020 0.00000 35 11 H 1S 0.00019 0.00000 36 12 H 1S 0.00085 0.00000 37 13 H 1S -0.00570 0.00284 38 14 H 1S -0.00574 0.00287 39 15 H 1S -0.00574 -0.00287 40 16 H 1S -0.00569 -0.00284 41 17 S 1S 0.12608 0.00000 42 1PX 0.09922 -0.00014 43 1PY 0.00005 0.00001 44 1PZ 0.00005 0.25945 45 1D 0 0.74179 0.00086 46 1D+1 -0.00041 0.89457 47 1D-1 0.00005 -0.00020 48 1D+2 0.56735 -0.00049 49 1D-2 -0.00058 0.00002 50 18 O 1S -0.08101 0.10755 51 1PX 0.12678 -0.04501 52 1PY -0.00006 0.00004 53 1PZ -0.16615 0.22933 54 19 O 1S -0.08100 -0.10756 55 1PX 0.12660 0.04477 56 1PY -0.00005 -0.00003 57 1PZ 0.16628 0.22939 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08295 2 1PX -0.00137 0.94879 3 1PY -0.00670 -0.01018 0.94561 4 1PZ -0.00001 -0.00001 0.00000 0.99609 5 2 C 1S 0.30584 0.01938 -0.48587 -0.00001 1.08296 6 1PX 0.01866 0.10920 -0.02665 0.00004 -0.00140 7 1PY 0.48589 0.02770 -0.61080 0.00001 0.00673 8 1PZ -0.00004 0.00003 0.00006 0.66480 -0.00001 9 3 C 1S -0.00835 0.00142 0.00451 0.00001 0.29350 10 1PX -0.01490 0.00244 0.01568 0.00001 0.42997 11 1PY -0.01882 -0.01716 0.01584 0.00001 0.24759 12 1PZ 0.00000 0.00000 0.00000 0.01472 -0.00004 13 4 C 1S -0.02375 0.01463 0.00561 0.00000 -0.00243 14 1PX -0.01231 0.00067 0.01178 -0.00002 -0.01950 15 1PY -0.01060 0.01733 -0.01301 -0.00001 0.00023 16 1PZ 0.00001 -0.00002 -0.00002 -0.32893 0.00000 17 5 C 1S -0.00243 0.00411 0.00028 -0.00001 -0.02375 18 1PX -0.01949 0.01515 -0.01709 -0.00001 -0.01233 19 1PY -0.00025 0.00827 0.00624 0.00000 0.01058 20 1PZ 0.00000 0.00001 0.00000 -0.01133 0.00001 21 6 C 1S 0.29349 -0.42517 0.21548 0.00005 -0.00836 22 1PX 0.43032 -0.46703 0.29589 0.00010 -0.01493 23 1PY -0.24695 0.32132 -0.06678 -0.00002 0.01882 24 1PZ -0.00003 0.00006 0.00000 0.64350 0.00000 25 7 C 1S 0.28108 0.39755 0.23767 0.00002 -0.01206 26 1PX -0.37260 -0.37710 -0.41158 0.00022 0.01265 27 1PY -0.31945 -0.41532 -0.08379 -0.00015 0.02419 28 1PZ 0.00004 0.00006 -0.00004 0.15088 0.00000 29 8 C 1S -0.01205 -0.00194 0.01554 0.00001 0.28103 30 1PX 0.01270 0.02179 -0.04205 0.00003 -0.37292 31 1PY -0.02418 0.02133 0.02007 0.00003 0.31906 32 1PZ 0.00000 0.00001 -0.00001 -0.04427 0.00002 33 9 H 1S 0.04487 0.00432 -0.05804 0.00000 -0.01417 34 10 H 1S 0.00641 -0.00620 -0.00194 0.00000 0.04678 35 11 H 1S 0.04677 -0.05635 0.02826 0.00001 0.00641 36 12 H 1S -0.01417 0.02422 -0.00148 0.00000 0.04487 37 13 H 1S -0.00586 -0.00964 0.00501 -0.02961 0.02245 38 14 H 1S 0.02248 0.00004 -0.03054 0.06671 -0.00582 39 15 H 1S 0.02251 0.00003 -0.03058 -0.06668 -0.00582 40 16 H 1S -0.00586 -0.00964 0.00502 0.02959 0.02249 41 17 S 1S -0.03140 -0.03387 0.04219 -0.00011 -0.03150 42 1PX 0.01095 -0.00251 -0.02289 0.00004 0.01094 43 1PY 0.01420 -0.01511 -0.03570 0.00006 -0.01424 44 1PZ 0.00001 0.00001 -0.00001 0.00201 0.00001 45 1D 0 0.01401 0.01406 -0.01532 0.00004 0.01406 46 1D+1 -0.00001 -0.00001 0.00001 -0.00075 -0.00001 47 1D-1 0.00000 0.00000 0.00001 0.00060 0.00000 48 1D+2 0.00552 0.01040 0.00013 0.00001 0.00557 49 1D-2 -0.00448 0.00061 0.01167 -0.00002 0.00447 50 18 O 1S 0.00260 0.00492 -0.00158 0.00051 0.00261 51 1PX -0.00890 -0.00719 0.01396 -0.00079 -0.00892 52 1PY -0.00493 0.00669 0.02059 0.00140 0.00495 53 1PZ 0.02078 0.02582 -0.01994 0.00049 0.02086 54 19 O 1S 0.00259 0.00492 -0.00158 -0.00049 0.00261 55 1PX -0.00887 -0.00715 0.01394 0.00072 -0.00889 56 1PY -0.00493 0.00668 0.02059 -0.00148 0.00495 57 1PZ -0.02078 -0.02582 0.01995 0.00037 -0.02087 6 7 8 9 10 6 1PX 0.94868 7 1PY 0.01024 0.94561 8 1PZ -0.00001 0.00000 0.99612 9 3 C 1S -0.42486 -0.21614 0.00006 1.10847 10 1PX -0.46610 -0.29652 0.00011 -0.00228 0.96889 11 1PY -0.32191 -0.06771 0.00006 -0.06820 -0.00371 12 1PZ 0.00008 0.00003 0.64351 0.00001 0.00001 13 4 C 1S 0.00410 -0.00026 -0.00001 0.29415 -0.42038 14 1PX 0.01512 0.01712 -0.00001 0.43779 -0.45456 15 1PY -0.00825 0.00625 0.00000 -0.23670 0.32267 16 1PZ 0.00001 0.00000 -0.01136 -0.00002 0.00003 17 5 C 1S 0.01463 -0.00559 0.00000 0.00238 0.00236 18 1PX 0.00072 -0.01177 -0.00001 -0.00646 0.01221 19 1PY -0.01731 -0.01305 -0.00001 0.00518 -0.02075 20 1PZ -0.00002 0.00000 -0.32893 -0.00001 -0.00001 21 6 C 1S 0.00142 -0.00450 0.00001 -0.02877 -0.00472 22 1PX 0.00242 -0.01568 0.00001 -0.00475 -0.03280 23 1PY 0.01715 0.01585 -0.00001 0.01956 0.00362 24 1PZ 0.00000 0.00000 0.01475 0.00000 -0.00001 25 7 C 1S -0.00193 -0.01555 0.00001 0.01532 0.02030 26 1PX 0.02174 0.04207 0.00002 -0.05696 -0.07704 27 1PY -0.02138 0.02000 -0.00003 0.00500 0.00747 28 1PZ 0.00001 0.00001 -0.04425 -0.00002 -0.00003 29 8 C 1S 0.39783 -0.23695 0.00003 -0.01973 -0.01680 30 1PX -0.37829 0.41105 0.00020 0.01473 -0.00721 31 1PY 0.41497 -0.08292 0.00017 -0.00638 -0.03607 32 1PZ 0.00004 0.00005 0.15084 -0.00001 -0.00002 33 9 H 1S 0.02422 0.00152 0.00000 0.56874 0.00272 34 10 H 1S -0.05630 -0.02835 0.00001 -0.01983 0.01314 35 11 H 1S -0.00621 0.00194 0.00000 0.04237 -0.05521 36 12 H 1S 0.00424 0.05805 -0.00001 0.01018 0.00052 37 13 H 1S -0.00001 0.03052 0.06673 -0.00048 -0.00097 38 14 H 1S -0.00957 -0.00511 -0.02962 0.00169 0.00634 39 15 H 1S -0.00957 -0.00511 0.02959 0.00165 0.00630 40 16 H 1S -0.00001 0.03056 -0.06670 -0.00049 -0.00098 41 17 S 1S -0.03386 -0.04236 -0.00011 0.03652 0.05086 42 1PX -0.00258 0.02292 0.00004 -0.02618 -0.03070 43 1PY 0.01520 -0.03586 -0.00006 -0.03070 -0.03745 44 1PZ 0.00001 0.00001 0.00203 -0.00001 -0.00002 45 1D 0 0.01407 0.01537 0.00004 -0.01499 -0.02017 46 1D+1 -0.00001 -0.00001 -0.00076 0.00001 0.00002 47 1D-1 0.00000 0.00001 -0.00060 0.00000 0.00000 48 1D+2 0.01047 -0.00011 0.00001 -0.00187 -0.00365 49 1D-2 -0.00064 0.01174 0.00002 0.00817 0.00875 50 18 O 1S 0.00494 0.00159 0.00051 -0.00077 -0.00191 51 1PX -0.00717 -0.01400 -0.00081 0.01351 0.01739 52 1PY -0.00672 0.02073 -0.00140 0.01444 0.01710 53 1PZ 0.02586 0.02001 0.00050 -0.01796 -0.02613 54 19 O 1S 0.00493 0.00159 -0.00050 -0.00077 -0.00191 55 1PX -0.00714 -0.01398 0.00075 0.01348 0.01736 56 1PY -0.00672 0.02073 0.00148 0.01444 0.01710 57 1PZ -0.02587 -0.02003 0.00038 0.01797 0.02615 11 12 13 14 15 11 1PY 1.07097 12 1PZ 0.00000 1.01850 13 4 C 1S 0.25367 0.00001 1.10433 14 1PX 0.32290 0.00004 -0.06257 1.03930 15 1PY -0.08075 0.00001 -0.03373 0.03925 0.99828 16 1PZ 0.00000 0.68450 0.00001 0.00000 0.00000 17 5 C 1S -0.01039 0.00000 0.28799 0.00452 0.49107 18 1PX 0.01046 0.00000 0.00527 0.10005 -0.00579 19 1PY 0.01738 0.00000 -0.49107 0.00692 -0.64813 20 1PZ 0.00000 -0.00602 0.00001 0.00002 0.00003 21 6 C 1S -0.01957 0.00001 0.00238 -0.00646 -0.00518 22 1PX -0.00369 -0.00001 0.00234 0.01219 0.02074 23 1PY 0.01030 -0.00001 0.01040 -0.01046 0.01740 24 1PZ -0.00001 -0.32836 0.00000 0.00000 0.00000 25 7 C 1S 0.01625 0.00001 0.00574 0.00490 -0.00120 26 1PX -0.04123 0.00006 -0.00058 0.00918 -0.00409 27 1PY -0.00179 -0.00005 -0.01160 -0.01379 0.00259 28 1PZ -0.00001 -0.00824 0.00000 0.00001 0.00000 29 8 C 1S 0.00327 0.00000 0.02477 0.03464 -0.01659 30 1PX 0.01383 0.00001 -0.02832 -0.03085 0.02366 31 1PY -0.00380 0.00001 0.01931 0.03279 -0.01240 32 1PZ 0.00000 -0.03798 0.00000 0.00001 0.00000 33 9 H 1S -0.79942 0.00002 -0.01644 -0.01687 0.00611 34 10 H 1S -0.01319 0.00000 0.57153 -0.68872 -0.40290 35 11 H 1S 0.03251 0.00000 -0.01762 -0.00166 -0.02072 36 12 H 1S 0.00520 0.00000 0.04470 0.00211 0.06387 37 13 H 1S -0.00172 0.00316 -0.00197 -0.00206 -0.00009 38 14 H 1S 0.00450 0.06085 0.00145 0.00160 -0.00058 39 15 H 1S 0.00447 -0.06083 0.00146 0.00161 -0.00058 40 16 H 1S -0.00172 -0.00316 -0.00197 -0.00205 -0.00008 41 17 S 1S 0.02073 -0.00006 -0.00773 -0.01423 0.00245 42 1PX -0.01302 0.00004 0.00407 0.00651 -0.00174 43 1PY -0.00964 0.00005 0.00675 0.01302 -0.00558 44 1PZ -0.00001 -0.00163 0.00000 0.00000 0.00000 45 1D 0 -0.00840 0.00003 0.00331 0.00574 -0.00115 46 1D+1 0.00001 0.00074 0.00000 -0.00001 0.00000 47 1D-1 0.00000 0.00038 0.00000 0.00000 0.00000 48 1D+2 -0.00143 0.00000 0.00100 0.00172 -0.00028 49 1D-2 0.00281 -0.00001 -0.00174 -0.00281 0.00147 50 18 O 1S -0.00068 -0.00046 0.00039 0.00087 -0.00006 51 1PX 0.00729 0.00059 -0.00271 -0.00460 0.00102 52 1PY 0.00539 0.00046 -0.00325 -0.00597 0.00289 53 1PZ -0.01079 -0.00010 0.00454 0.00829 -0.00142 54 19 O 1S -0.00068 0.00046 0.00039 0.00087 -0.00006 55 1PX 0.00727 -0.00063 -0.00271 -0.00459 0.00101 56 1PY 0.00539 -0.00051 -0.00325 -0.00597 0.00289 57 1PZ 0.01080 -0.00016 -0.00454 -0.00830 0.00142 16 17 18 19 20 16 1PZ 1.00156 17 5 C 1S -0.00001 1.10433 18 1PX 0.00002 -0.06261 1.03943 19 1PY 0.00003 0.03364 -0.03919 0.99816 20 1PZ 0.64694 0.00000 0.00000 0.00000 1.00157 21 6 C 1S -0.00001 0.29415 0.43744 0.23736 -0.00003 22 1PX -0.00001 -0.42000 -0.45359 -0.32323 0.00005 23 1PY 0.00000 -0.25430 -0.32345 -0.08172 0.00004 24 1PZ -0.00600 0.00003 0.00006 0.00003 0.68450 25 7 C 1S -0.00001 0.02477 0.03461 0.01664 -0.00002 26 1PX -0.00002 -0.02829 -0.03075 -0.02369 -0.00008 27 1PY 0.00002 -0.01935 -0.03283 -0.01247 0.00007 28 1PZ 0.02942 0.00001 0.00001 0.00000 -0.01228 29 8 C 1S -0.00002 0.00575 0.00491 0.00121 -0.00001 30 1PX -0.00008 -0.00058 0.00917 0.00411 -0.00002 31 1PY -0.00007 0.01160 0.01379 0.00261 -0.00002 32 1PZ -0.01229 0.00000 0.00001 0.00000 0.02943 33 9 H 1S 0.00000 0.04470 0.00220 -0.06386 0.00000 34 10 H 1S 0.00004 -0.01762 -0.00168 0.02072 0.00000 35 11 H 1S 0.00000 0.57153 -0.68933 0.40185 0.00002 36 12 H 1S 0.00000 -0.01645 -0.01687 -0.00614 0.00000 37 13 H 1S -0.04202 0.00144 0.00157 0.00057 0.00319 38 14 H 1S 0.00318 -0.00197 -0.00206 0.00008 -0.04201 39 15 H 1S -0.00317 -0.00197 -0.00206 0.00008 0.04199 40 16 H 1S 0.04200 0.00145 0.00159 0.00058 -0.00317 41 17 S 1S 0.00006 -0.00774 -0.01425 -0.00248 0.00006 42 1PX -0.00003 0.00407 0.00651 0.00175 -0.00003 43 1PY 0.00004 -0.00675 -0.01302 -0.00560 -0.00004 44 1PZ 0.00049 0.00000 0.00000 0.00000 0.00050 45 1D 0 -0.00003 0.00332 0.00574 0.00116 -0.00003 46 1D+1 -0.00018 0.00000 -0.00001 0.00000 -0.00019 47 1D-1 0.00024 0.00000 0.00000 0.00000 -0.00024 48 1D+2 0.00000 0.00100 0.00172 0.00028 0.00000 49 1D-2 -0.00001 0.00174 0.00281 0.00147 0.00001 50 18 O 1S 0.00015 0.00039 0.00087 0.00006 0.00016 51 1PX -0.00016 -0.00272 -0.00461 -0.00102 -0.00017 52 1PY 0.00062 0.00325 0.00598 0.00290 -0.00062 53 1PZ -0.00005 0.00454 0.00830 0.00143 -0.00005 54 19 O 1S -0.00016 0.00039 0.00087 0.00006 -0.00016 55 1PX 0.00020 -0.00271 -0.00460 -0.00102 0.00021 56 1PY -0.00066 0.00325 0.00598 0.00290 0.00067 57 1PZ 0.00002 -0.00455 -0.00830 -0.00143 0.00003 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX -0.00239 0.96885 23 1PY 0.06821 0.00355 1.07098 24 1PZ 0.00000 0.00001 0.00000 1.01845 25 7 C 1S -0.01970 -0.01676 -0.00329 0.00000 1.14872 26 1PX 0.01472 -0.00728 -0.01385 0.00001 0.07180 27 1PY 0.00641 0.03611 -0.00375 -0.00002 0.00791 28 1PZ -0.00001 -0.00002 0.00000 -0.03797 0.00001 29 8 C 1S 0.01527 0.02026 -0.01619 0.00001 -0.02783 30 1PX -0.05699 -0.07713 0.04113 0.00005 -0.05834 31 1PY -0.00505 -0.00752 -0.00178 0.00005 -0.07418 32 1PZ -0.00002 -0.00003 0.00001 -0.00823 -0.00004 33 9 H 1S 0.01018 0.00053 -0.00520 0.00000 -0.00830 34 10 H 1S 0.04237 -0.05516 -0.03259 0.00000 0.00422 35 11 H 1S -0.01983 0.01312 0.01321 0.00000 -0.00774 36 12 H 1S 0.56875 0.00155 0.79942 -0.00002 -0.00915 37 13 H 1S 0.00174 0.00641 -0.00452 0.06089 0.55706 38 14 H 1S -0.00047 -0.00095 0.00171 0.00316 0.00764 39 15 H 1S -0.00048 -0.00096 0.00172 -0.00316 0.00764 40 16 H 1S 0.00170 0.00636 -0.00450 -0.06086 0.55705 41 17 S 1S 0.03655 0.05093 -0.02066 -0.00006 0.07580 42 1PX -0.02615 -0.03070 0.01297 0.00004 -0.10390 43 1PY 0.03075 0.03755 -0.00963 -0.00005 0.12241 44 1PZ -0.00002 -0.00002 0.00001 -0.00161 -0.00006 45 1D 0 -0.01499 -0.02019 0.00837 0.00003 -0.03499 46 1D+1 0.00001 0.00002 -0.00001 0.00073 0.00004 47 1D-1 -0.00001 -0.00001 0.00000 -0.00038 -0.00002 48 1D+2 -0.00188 -0.00365 0.00143 0.00000 0.00240 49 1D-2 -0.00818 -0.00878 0.00281 0.00001 -0.03790 50 18 O 1S -0.00078 -0.00191 0.00067 -0.00045 0.00364 51 1PX 0.01351 0.01741 -0.00726 0.00058 0.04014 52 1PY -0.01450 -0.01720 0.00541 -0.00045 -0.05398 53 1PZ -0.01798 -0.02617 0.01075 -0.00010 -0.02321 54 19 O 1S -0.00078 -0.00191 0.00067 0.00045 0.00364 55 1PX 0.01349 0.01738 -0.00725 -0.00062 0.04011 56 1PY -0.01450 -0.01719 0.00540 0.00050 -0.05398 57 1PZ 0.01799 0.02619 -0.01076 -0.00016 0.02325 26 27 28 29 30 26 1PX 1.07167 27 1PY -0.03937 1.10329 28 1PZ -0.00003 0.00003 1.15821 29 8 C 1S -0.05869 0.07445 -0.00005 1.14874 30 1PX -0.23410 0.22256 -0.00017 0.07186 1.07175 31 1PY -0.22283 0.23796 -0.00017 -0.00776 0.03937 32 1PZ -0.00016 0.00016 0.00074 0.00001 -0.00003 33 9 H 1S 0.01070 0.00974 0.00000 -0.00915 0.01558 34 10 H 1S -0.01503 0.00214 0.00000 -0.00775 0.00659 35 11 H 1S 0.00657 0.00919 0.00000 0.00421 -0.01504 36 12 H 1S 0.01556 0.01212 0.00000 -0.00830 0.01071 37 13 H 1S 0.16935 0.38027 -0.68791 0.00764 0.01979 38 14 H 1S 0.01990 -0.01966 -0.00426 0.55689 0.16899 39 15 H 1S 0.01990 -0.01966 0.00428 0.55688 0.16856 40 16 H 1S 0.16892 0.38091 0.68768 0.00764 0.01979 41 17 S 1S 0.27856 -0.27198 0.00021 0.07612 0.27827 42 1PX -0.23551 0.24613 -0.00018 -0.10457 -0.23590 43 1PY 0.33469 -0.27244 0.00022 -0.12300 -0.33471 44 1PZ -0.00016 0.00015 0.03022 -0.00006 -0.00014 45 1D 0 -0.11635 0.10992 -0.00010 -0.03515 -0.11627 46 1D+1 0.00012 -0.00011 -0.01370 0.00003 0.00011 47 1D-1 -0.00006 0.00005 0.00627 0.00002 0.00005 48 1D+2 -0.00901 -0.00433 0.00000 0.00249 -0.00882 49 1D-2 -0.09416 0.08164 -0.00006 0.03810 0.09419 50 18 O 1S -0.00092 -0.00097 0.00704 0.00367 -0.00087 51 1PX 0.10847 -0.10459 -0.01055 0.04034 0.10843 52 1PY -0.13565 0.11147 0.00250 0.05415 0.13529 53 1PZ -0.11650 0.11080 0.00627 -0.02327 -0.11621 54 19 O 1S -0.00091 -0.00097 -0.00705 0.00367 -0.00086 55 1PX 0.10833 -0.10447 0.01070 0.04031 0.10830 56 1PY -0.13565 0.11146 -0.00267 0.05415 0.13530 57 1PZ 0.11662 -0.11092 0.00647 0.02331 0.11632 31 32 33 34 35 31 1PY 1.10359 32 1PZ -0.00003 1.15838 33 9 H 1S -0.01211 0.00000 0.84835 34 10 H 1S -0.00918 0.00000 -0.01321 0.85223 35 11 H 1S -0.00215 0.00000 -0.01302 -0.01278 0.85223 36 12 H 1S -0.00975 0.00000 0.00899 -0.01303 -0.01320 37 13 H 1S 0.01958 -0.00426 0.00434 0.00085 0.00056 38 14 H 1S -0.38070 -0.68787 0.00723 0.00055 0.00086 39 15 H 1S -0.38128 0.68768 0.00724 0.00054 0.00086 40 16 H 1S 0.01958 0.00429 0.00435 0.00085 0.00055 41 17 S 1S 0.27187 0.00020 -0.00341 0.00881 0.00882 42 1PX -0.24682 -0.00017 0.00098 -0.00471 -0.00471 43 1PY -0.27230 -0.00020 -0.00872 -0.00839 0.00841 44 1PZ -0.00013 0.03043 0.00000 0.00000 0.00000 45 1D 0 -0.10990 -0.00009 0.00128 -0.00353 -0.00353 46 1D+1 0.00011 -0.01381 0.00000 0.00000 0.00000 47 1D-1 0.00004 -0.00632 0.00000 0.00000 0.00000 48 1D+2 0.00463 0.00000 0.00011 -0.00077 -0.00077 49 1D-2 0.08164 0.00006 0.00236 0.00190 -0.00191 50 18 O 1S 0.00105 0.00709 0.00022 -0.00040 -0.00040 51 1PX 0.10464 -0.01062 -0.00102 0.00303 0.00303 52 1PY 0.11111 -0.00251 0.00415 0.00402 -0.00404 53 1PZ -0.11057 0.00631 0.00205 -0.00482 -0.00483 54 19 O 1S 0.00105 -0.00710 0.00022 -0.00040 -0.00040 55 1PX 0.10452 0.01075 -0.00102 0.00303 0.00303 56 1PY 0.11111 0.00267 0.00415 0.00402 -0.00404 57 1PZ 0.11067 0.00650 -0.00205 0.00483 0.00483 36 37 38 39 40 36 12 H 1S 0.84834 37 13 H 1S 0.00722 0.83263 38 14 H 1S 0.00434 0.00866 0.83254 39 15 H 1S 0.00435 -0.00595 0.00842 0.83255 40 16 H 1S 0.00723 0.00831 -0.00595 0.00865 0.83264 41 17 S 1S -0.00339 -0.01657 -0.01659 -0.01655 -0.01654 42 1PX 0.00098 0.00290 0.00294 0.00292 0.00289 43 1PY 0.00869 0.01137 -0.01148 -0.01148 0.01137 44 1PZ 0.00000 -0.01758 -0.01768 0.01767 0.01757 45 1D 0 0.00127 0.00829 0.00830 0.00827 0.00826 46 1D+1 0.00000 0.00839 0.00846 -0.00847 -0.00841 47 1D-1 0.00000 -0.00445 0.00449 -0.00448 0.00445 48 1D+2 0.00010 -0.00181 -0.00185 -0.00185 -0.00181 49 1D-2 -0.00235 -0.00206 0.00210 0.00209 -0.00206 50 18 O 1S 0.00022 -0.00125 -0.00127 0.00664 0.00661 51 1PX -0.00102 -0.00173 -0.00171 -0.01514 -0.01505 52 1PY -0.00413 -0.00168 0.00175 0.00364 -0.00357 53 1PZ 0.00204 0.00857 0.00855 0.01768 0.01764 54 19 O 1S 0.00022 0.00662 0.00665 -0.00127 -0.00125 55 1PX -0.00102 -0.01505 -0.01513 -0.00170 -0.00172 56 1PY -0.00413 -0.00357 0.00364 0.00174 -0.00168 57 1PZ -0.00204 -0.01768 -0.01772 -0.00853 -0.00855 41 42 43 44 45 41 17 S 1S 1.57716 42 1PX -0.17359 0.81202 43 1PY 0.00037 -0.00008 0.78638 44 1PZ -0.00010 0.00006 0.00000 0.70228 45 1D 0 -0.06484 0.10150 -0.00008 0.00016 0.19446 46 1D+1 0.00007 -0.00013 0.00000 0.11343 -0.00009 47 1D-1 0.00000 0.00001 0.00000 -0.00003 0.00000 48 1D+2 0.01521 0.05928 -0.00007 -0.00003 -0.01708 49 1D-2 -0.00002 -0.00012 0.00841 0.00000 -0.00003 50 18 O 1S 0.08808 0.18043 -0.00012 -0.32083 0.09946 51 1PX -0.10357 0.19056 0.00008 0.44765 -0.35396 52 1PY 0.00004 0.00001 0.52065 -0.00021 0.00010 53 1PZ 0.36230 0.51181 -0.00038 -0.37973 0.06816 54 19 O 1S 0.08808 0.18008 -0.00010 0.32103 0.09958 55 1PX -0.10318 0.19161 0.00006 -0.44703 -0.35363 56 1PY 0.00002 -0.00001 0.52065 0.00016 0.00007 57 1PZ -0.36241 -0.51118 0.00033 -0.38077 -0.06908 46 47 48 49 50 46 1D+1 0.11252 47 1D-1 -0.00002 0.08568 48 1D+2 -0.00004 0.00000 0.00845 49 1D-2 0.00000 -0.00003 0.00003 0.03331 50 18 O 1S -0.06086 0.00003 0.01429 0.00001 1.87330 51 1PX -0.12976 -0.00006 0.06481 0.00007 0.11490 52 1PY -0.00006 -0.28617 0.00009 0.12427 -0.00003 53 1PZ -0.28074 0.00012 0.04171 -0.00004 -0.23512 54 19 O 1S 0.06069 -0.00002 0.01422 0.00001 0.04044 55 1PX 0.13081 0.00003 0.06472 0.00008 -0.09787 56 1PY 0.00004 0.28630 0.00008 0.12396 0.00007 57 1PZ -0.28052 0.00010 -0.04134 0.00002 0.01736 51 52 53 54 55 51 1PX 1.70989 52 1PY 0.00009 1.72546 53 1PZ 0.13565 -0.00002 1.40363 54 19 O 1S -0.09785 0.00007 -0.01746 1.87330 55 1PX 0.02730 -0.00002 -0.09632 0.11464 1.71019 56 1PY -0.00001 -0.18892 0.00009 -0.00001 0.00008 57 1PZ 0.09605 -0.00006 0.26875 0.23525 -0.13531 56 57 56 1PY 1.72546 57 1PZ 0.00001 1.40333 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08295 2 1PX 0.00000 0.94879 3 1PY 0.00000 0.00000 0.94561 4 1PZ 0.00000 0.00000 0.00000 0.99609 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08296 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94868 7 1PY 0.00000 0.94561 8 1PZ 0.00000 0.00000 0.99612 9 3 C 1S 0.00000 0.00000 0.00000 1.10847 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96889 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07097 12 1PZ 0.00000 1.01850 13 4 C 1S 0.00000 0.00000 1.10433 14 1PX 0.00000 0.00000 0.00000 1.03930 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99828 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00156 17 5 C 1S 0.00000 1.10433 18 1PX 0.00000 0.00000 1.03943 19 1PY 0.00000 0.00000 0.00000 0.99816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00157 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10847 22 1PX 0.00000 0.96885 23 1PY 0.00000 0.00000 1.07098 24 1PZ 0.00000 0.00000 0.00000 1.01845 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.14872 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07167 27 1PY 0.00000 1.10329 28 1PZ 0.00000 0.00000 1.15821 29 8 C 1S 0.00000 0.00000 0.00000 1.14874 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07175 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.10359 32 1PZ 0.00000 1.15838 33 9 H 1S 0.00000 0.00000 0.84835 34 10 H 1S 0.00000 0.00000 0.00000 0.85223 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85223 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84834 37 13 H 1S 0.00000 0.83263 38 14 H 1S 0.00000 0.00000 0.83254 39 15 H 1S 0.00000 0.00000 0.00000 0.83255 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83264 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.57716 42 1PX 0.00000 0.81202 43 1PY 0.00000 0.00000 0.78638 44 1PZ 0.00000 0.00000 0.00000 0.70228 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.19446 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.11252 47 1D-1 0.00000 0.08568 48 1D+2 0.00000 0.00000 0.00845 49 1D-2 0.00000 0.00000 0.00000 0.03331 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87330 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.70989 52 1PY 0.00000 1.72546 53 1PZ 0.00000 0.00000 1.40363 54 19 O 1S 0.00000 0.00000 0.00000 1.87330 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71019 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72546 57 1PZ 0.00000 1.40333 Gross orbital populations: 1 1 1 C 1S 1.08295 2 1PX 0.94879 3 1PY 0.94561 4 1PZ 0.99609 5 2 C 1S 1.08296 6 1PX 0.94868 7 1PY 0.94561 8 1PZ 0.99612 9 3 C 1S 1.10847 10 1PX 0.96889 11 1PY 1.07097 12 1PZ 1.01850 13 4 C 1S 1.10433 14 1PX 1.03930 15 1PY 0.99828 16 1PZ 1.00156 17 5 C 1S 1.10433 18 1PX 1.03943 19 1PY 0.99816 20 1PZ 1.00157 21 6 C 1S 1.10847 22 1PX 0.96885 23 1PY 1.07098 24 1PZ 1.01845 25 7 C 1S 1.14872 26 1PX 1.07167 27 1PY 1.10329 28 1PZ 1.15821 29 8 C 1S 1.14874 30 1PX 1.07175 31 1PY 1.10359 32 1PZ 1.15838 33 9 H 1S 0.84835 34 10 H 1S 0.85223 35 11 H 1S 0.85223 36 12 H 1S 0.84834 37 13 H 1S 0.83263 38 14 H 1S 0.83254 39 15 H 1S 0.83255 40 16 H 1S 0.83264 41 17 S 1S 1.57716 42 1PX 0.81202 43 1PY 0.78638 44 1PZ 0.70228 45 1D 0 0.19446 46 1D+1 0.11252 47 1D-1 0.08568 48 1D+2 0.00845 49 1D-2 0.03331 50 18 O 1S 1.87330 51 1PX 1.70989 52 1PY 1.72546 53 1PZ 1.40363 54 19 O 1S 1.87330 55 1PX 1.71019 56 1PY 1.72546 57 1PZ 1.40333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973438 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166756 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.481876 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848339 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832542 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832555 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832639 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.312255 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.712280 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.712268 Mulliken charges: 1 1 C 0.026562 2 C 0.026636 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481876 8 C -0.482464 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 H 0.167445 16 H 0.167361 17 S 1.687745 18 O -0.712280 19 O -0.712268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C 0.026636 3 C -0.015181 4 C 0.004301 5 C 0.004282 6 C -0.015095 7 C -0.147141 8 C -0.147561 17 S 1.687745 18 O -0.712280 19 O -0.712268 APT charges: 1 1 C 0.026562 2 C 0.026636 3 C -0.166830 4 C -0.143467 5 C -0.143491 6 C -0.166756 7 C -0.481876 8 C -0.482464 9 H 0.151649 10 H 0.147768 11 H 0.147772 12 H 0.151661 13 H 0.167374 14 H 0.167458 15 H 0.167445 16 H 0.167361 17 S 1.687745 18 O -0.712280 19 O -0.712268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C 0.026636 3 C -0.015181 4 C 0.004301 5 C 0.004282 6 C -0.015095 7 C -0.147141 8 C -0.147561 17 S 1.687745 18 O -0.712280 19 O -0.712268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0426 Y= -0.0003 Z= -0.0014 Tot= 3.0426 N-N= 3.293632293316D+02 E-N=-5.870843521091D+02 KE=-3.412855511882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195992 -0.901991 2 O -1.108186 -0.858037 3 O -1.103281 -1.109314 4 O -0.997275 -1.004656 5 O -0.988802 -1.003769 6 O -0.887617 -0.902311 7 O -0.852399 -0.855363 8 O -0.779904 -0.775924 9 O -0.743665 -0.605142 10 O -0.731182 -0.731688 11 O -0.630084 -0.624113 12 O -0.583247 -0.578007 13 O -0.581998 -0.491495 14 O -0.578404 -0.553815 15 O -0.558002 -0.411638 16 O -0.554071 -0.395108 17 O -0.545679 -0.565467 18 O -0.540245 -0.393127 19 O -0.524312 -0.500284 20 O -0.522694 -0.511373 21 O -0.469780 -0.467156 22 O -0.459666 -0.443618 23 O -0.458375 -0.264773 24 O -0.453375 -0.264243 25 O -0.450293 -0.441627 26 O -0.390190 -0.299437 27 O -0.358408 -0.393618 28 O -0.347883 -0.392017 29 O -0.317913 -0.325167 30 V -0.077434 -0.268499 31 V 0.004822 -0.286464 32 V 0.005130 -0.283717 33 V 0.005460 -0.140504 34 V 0.053241 -0.082727 35 V 0.089120 -0.242183 36 V 0.096356 -0.045678 37 V 0.136360 -0.200064 38 V 0.150374 -0.197865 39 V 0.162661 -0.237903 40 V 0.175842 -0.172318 41 V 0.177784 -0.210081 42 V 0.178165 -0.183030 43 V 0.184395 -0.198648 44 V 0.202187 -0.245362 45 V 0.204871 -0.247334 46 V 0.206423 -0.244107 47 V 0.210895 -0.247608 48 V 0.218187 -0.268572 49 V 0.219093 -0.251508 50 V 0.221055 -0.230726 51 V 0.222613 -0.221430 52 V 0.228274 -0.205502 53 V 0.261706 -0.117966 54 V 0.265669 -0.100960 55 V 0.268056 -0.101852 56 V 0.284516 -0.055220 57 V 0.309588 -0.020521 Total kinetic energy from orbitals=-3.412855511882D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.105 -0.188 129.465 0.009 -0.002 44.617 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003052 -0.000136225 -0.000002423 2 6 -0.000001668 0.000135390 -0.000002505 3 6 -0.000044977 0.000053284 0.000004705 4 6 0.000035597 -0.000018430 0.000000048 5 6 0.000035119 0.000018494 -0.000000006 6 6 -0.000043854 -0.000053342 0.000004709 7 6 0.052239364 -0.044776816 0.000029862 8 6 0.052270104 0.044786258 0.000028132 9 1 -0.000012470 -0.000018102 -0.000000099 10 1 0.000020569 0.000004304 -0.000000304 11 1 0.000020696 -0.000004343 -0.000000311 12 1 -0.000012615 0.000017875 -0.000000080 13 1 0.000019664 0.000029412 0.000008290 14 1 0.000019814 -0.000029047 0.000008030 15 1 0.000013862 -0.000036189 -0.000010656 16 1 0.000013783 0.000036866 -0.000010429 17 16 -0.104634686 -0.000009936 -0.000055976 18 8 0.000032205 0.000000293 0.000035119 19 8 0.000032547 0.000000256 -0.000036105 ------------------------------------------------------------------- Cartesian Forces: Max 0.104634686 RMS 0.018927550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065418528 RMS 0.009047821 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03737 -0.00437 -0.00374 0.00416 0.00933 Eigenvalues --- 0.01061 0.01144 0.01240 0.01747 0.02194 Eigenvalues --- 0.02214 0.02645 0.02701 0.02788 0.02950 Eigenvalues --- 0.03348 0.03406 0.03567 0.04198 0.04490 Eigenvalues --- 0.05032 0.05134 0.05174 0.06159 0.08698 Eigenvalues --- 0.10906 0.10963 0.11279 0.11283 0.13148 Eigenvalues --- 0.15041 0.15302 0.16494 0.23049 0.25713 Eigenvalues --- 0.25780 0.26212 0.26507 0.27092 0.27173 Eigenvalues --- 0.27773 0.28123 0.39349 0.40275 0.47349 Eigenvalues --- 0.50039 0.51314 0.52611 0.53459 0.54336 Eigenvalues --- 0.68226 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A29 A30 1 0.64984 0.64472 -0.18473 -0.09640 -0.09629 A23 A24 D12 D9 D10 1 -0.09620 -0.09608 -0.07816 -0.07813 0.07782 RFO step: Lambda0=7.239722585D-02 Lambda=-1.45673261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03598536 RMS(Int)= 0.00556464 Iteration 2 RMS(Cart)= 0.00781910 RMS(Int)= 0.00084330 Iteration 3 RMS(Cart)= 0.00002187 RMS(Int)= 0.00084318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67794 -0.00610 0.00000 0.00155 0.00141 2.67934 R2 2.66996 -0.00036 0.00000 0.00224 0.00220 2.67216 R3 2.75468 -0.00306 0.00000 -0.01767 -0.01794 2.73674 R4 2.66996 -0.00036 0.00000 0.00232 0.00232 2.67227 R5 2.75493 -0.00306 0.00000 -0.00746 -0.00729 2.74764 R6 2.62966 0.00030 0.00000 -0.00098 -0.00094 2.62872 R7 2.06032 0.00002 0.00000 0.00040 0.00040 2.06072 R8 2.64343 0.00073 0.00000 0.00026 0.00031 2.64374 R9 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05701 R10 2.62965 0.00030 0.00000 -0.00112 -0.00111 2.62854 R11 2.05702 -0.00002 0.00000 -0.00002 -0.00002 2.05700 R12 2.06032 0.00002 0.00000 0.00037 0.00037 2.06069 R13 2.03855 0.00001 0.00000 -0.00812 -0.00812 2.03043 R14 2.03856 0.00001 0.00000 -0.00756 -0.00756 2.03099 R15 4.54200 -0.06538 0.00000 0.25840 0.25824 4.80024 R16 2.03875 0.00001 0.00000 -0.00047 -0.00047 2.03828 R17 2.03875 0.00001 0.00000 0.00009 0.00009 2.03884 R18 4.53534 -0.06542 0.00000 -0.01681 -0.01653 4.51881 R19 2.68695 -0.00002 0.00000 -0.00153 -0.00153 2.68542 R20 2.68695 -0.00002 0.00000 -0.00196 -0.00196 2.68499 A1 2.07105 0.00145 0.00000 -0.00060 -0.00043 2.07062 A2 2.19731 -0.00660 0.00000 0.00265 0.00207 2.19938 A3 2.01482 0.00515 0.00000 -0.00206 -0.00165 2.01318 A4 2.07100 0.00145 0.00000 -0.00292 -0.00296 2.06804 A5 2.19748 -0.00660 0.00000 0.01065 0.01054 2.20803 A6 2.01470 0.00515 0.00000 -0.00773 -0.00759 2.00711 A7 2.12522 -0.00129 0.00000 0.00299 0.00296 2.12817 A8 2.07438 0.00066 0.00000 -0.00132 -0.00131 2.07308 A9 2.08359 0.00063 0.00000 -0.00167 -0.00165 2.08193 A10 2.08696 -0.00015 0.00000 -0.00055 -0.00053 2.08643 A11 2.09799 0.00007 0.00000 0.00020 0.00019 2.09817 A12 2.09824 0.00008 0.00000 0.00035 0.00034 2.09858 A13 2.08695 -0.00015 0.00000 -0.00108 -0.00109 2.08586 A14 2.09825 0.00008 0.00000 0.00056 0.00056 2.09881 A15 2.09799 0.00007 0.00000 0.00052 0.00052 2.09852 A16 2.12520 -0.00129 0.00000 0.00215 0.00205 2.12724 A17 2.07436 0.00066 0.00000 -0.00226 -0.00221 2.07214 A18 2.08363 0.00063 0.00000 0.00012 0.00017 2.08380 A19 2.05435 0.00002 0.00000 0.03180 0.02821 2.08256 A20 2.05432 0.00002 0.00000 0.02599 0.02307 2.07739 A21 1.80540 -0.00008 0.00000 -0.01837 -0.01852 1.78688 A22 2.01007 -0.00003 0.00000 0.03271 0.02684 2.03691 A23 1.72282 0.00003 0.00000 -0.07456 -0.07397 1.64885 A24 1.72289 0.00003 0.00000 -0.06066 -0.05979 1.66310 A25 2.05379 0.00002 0.00000 0.00933 0.00973 2.06352 A26 2.05376 0.00002 0.00000 0.00353 0.00397 2.05773 A27 1.80696 -0.00007 0.00000 0.04595 0.04643 1.85339 A28 2.00953 -0.00003 0.00000 0.01532 0.01339 2.02292 A29 1.72343 0.00002 0.00000 -0.05452 -0.05436 1.66907 A30 1.72350 0.00003 0.00000 -0.04082 -0.04165 1.68185 A31 1.41763 0.01335 0.00000 -0.04090 -0.04113 1.37650 A32 1.92217 -0.00292 0.00000 -0.00322 -0.00355 1.91862 A33 1.92220 -0.00291 0.00000 0.00747 0.00716 1.92937 A34 1.92199 -0.00292 0.00000 -0.00973 -0.00977 1.91223 A35 1.92203 -0.00291 0.00000 0.00090 0.00077 1.92280 A36 2.20065 0.00226 0.00000 0.02101 0.02096 2.22161 D1 0.00000 0.00000 0.00000 0.00002 0.00024 0.00024 D2 -3.14155 0.00000 0.00000 0.00540 0.00568 -3.13588 D3 3.14155 0.00000 0.00000 -0.00536 -0.00488 3.13667 D4 0.00000 0.00000 0.00000 0.00002 0.00055 0.00055 D5 -0.00003 0.00000 0.00000 -0.00305 -0.00316 -0.00319 D6 3.14159 0.00000 0.00000 -0.00089 -0.00089 3.14070 D7 -3.14159 0.00000 0.00000 0.00178 0.00142 -3.14016 D8 0.00003 0.00000 0.00000 0.00394 0.00370 0.00373 D9 1.87646 -0.00001 0.00000 -0.11191 -0.11316 1.76330 D10 -1.87748 0.00000 0.00000 0.04981 0.05084 -1.82663 D11 -0.00047 0.00000 0.00000 -0.02390 -0.02357 -0.02404 D12 -1.26517 -0.00001 0.00000 -0.11714 -0.11814 -1.38331 D13 1.26408 0.00000 0.00000 0.04458 0.04587 1.30995 D14 3.14108 0.00000 0.00000 -0.02912 -0.02854 3.11254 D15 0.00003 0.00000 0.00000 0.00302 0.00284 0.00287 D16 -3.14159 0.00000 0.00000 0.00087 0.00080 -3.14079 D17 3.14159 0.00000 0.00000 -0.00180 -0.00199 3.13960 D18 -0.00003 0.00000 0.00000 -0.00395 -0.00402 -0.00405 D19 -1.87793 0.00001 0.00000 0.05692 0.05706 -1.82088 D20 1.87895 0.00000 0.00000 0.00506 0.00537 1.88432 D21 0.00048 0.00000 0.00000 0.02396 0.02476 0.02523 D22 1.26369 0.00001 0.00000 0.06214 0.06233 1.32602 D23 -1.26260 0.00000 0.00000 0.01029 0.01064 -1.25197 D24 -3.14108 0.00000 0.00000 0.02918 0.03003 -3.11105 D25 -0.00003 0.00000 0.00000 -0.00306 -0.00303 -0.00306 D26 3.14156 0.00000 0.00000 -0.00318 -0.00312 3.13844 D27 3.14159 0.00000 0.00000 -0.00090 -0.00099 3.14060 D28 -0.00001 0.00000 0.00000 -0.00102 -0.00107 -0.00108 D29 0.00000 0.00000 0.00000 0.00001 0.00009 0.00009 D30 3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14147 D31 -3.14159 0.00000 0.00000 0.00012 0.00017 -3.14142 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 0.00003 0.00000 0.00000 0.00306 0.00302 0.00305 D34 -3.14159 0.00000 0.00000 0.00089 0.00073 -3.14086 D35 -3.14156 0.00000 0.00000 0.00318 0.00323 -3.13833 D36 0.00001 0.00000 0.00000 0.00101 0.00094 0.00094 D37 0.00051 0.00000 0.00000 0.02552 0.02518 0.02569 D38 1.89087 0.00149 0.00000 0.00157 0.00156 1.89243 D39 -1.88990 -0.00149 0.00000 0.03857 0.03851 -1.85139 D40 -2.11740 -0.00001 0.00000 0.02502 0.02535 -2.09205 D41 -0.22704 0.00148 0.00000 0.00107 0.00173 -0.22530 D42 2.27538 -0.00150 0.00000 0.03807 0.03868 2.31406 D43 2.11840 0.00001 0.00000 0.02493 0.02399 2.14239 D44 -2.27442 0.00150 0.00000 0.00099 0.00037 -2.27405 D45 0.22800 -0.00148 0.00000 0.03798 0.03732 0.26531 D46 -0.00051 0.00000 0.00000 -0.02552 -0.02528 -0.02578 D47 -1.89107 -0.00149 0.00000 -0.00880 -0.00889 -1.89995 D48 1.89009 0.00148 0.00000 -0.03129 -0.03119 1.85889 D49 2.11753 0.00001 0.00000 -0.02092 -0.02147 2.09606 D50 0.22697 -0.00148 0.00000 -0.00419 -0.00508 0.22189 D51 -2.27506 0.00150 0.00000 -0.02669 -0.02738 -2.30245 D52 -2.11853 -0.00001 0.00000 -0.02902 -0.02800 -2.14653 D53 2.27410 -0.00150 0.00000 -0.01230 -0.01161 2.26249 D54 -0.22793 0.00148 0.00000 -0.03479 -0.03392 -0.26185 Item Value Threshold Converged? Maximum Force 0.065419 0.000450 NO RMS Force 0.009048 0.000300 NO Maximum Displacement 0.139585 0.001800 NO RMS Displacement 0.040834 0.001200 NO Predicted change in Energy= 1.593448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850538 0.735532 -0.012954 2 6 0 -0.829254 -0.682156 -0.012727 3 6 0 -2.061760 -1.375268 0.002129 4 6 0 -3.281705 -0.706940 0.012993 5 6 0 -3.301954 0.691919 0.012966 6 6 0 -2.101544 1.394539 0.001964 7 6 0 0.307929 1.604570 -0.021227 8 6 0 0.352215 -1.529600 -0.020058 9 1 0 -2.050872 -2.465701 0.003139 10 1 0 -4.214036 -1.268694 0.021375 11 1 0 -4.250027 1.226669 0.021295 12 1 0 -2.119566 2.484861 0.002663 13 1 0 0.614904 2.063442 -0.942998 14 1 0 0.623846 -2.018319 -0.942429 15 1 0 0.596835 -2.062569 0.885563 16 1 0 0.588678 2.107967 0.885895 17 16 0 2.232381 -0.052781 0.025496 18 8 0 2.884468 -0.073574 -1.236952 19 8 0 2.841045 -0.074066 1.309183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417848 0.000000 3 C 2.433673 1.414106 0.000000 4 C 2.827008 2.452711 1.391060 0.000000 5 C 2.451942 2.828956 2.410698 1.399006 0.000000 6 C 1.414047 2.435488 2.770093 2.410211 1.390964 7 C 1.448220 2.553894 3.807284 4.269628 3.723622 8 C 2.564661 1.453988 2.419005 3.726021 4.276586 9 H 3.418911 2.161859 1.090488 2.146692 3.396450 10 H 3.915510 3.435395 2.154999 1.088521 2.162398 11 H 3.434955 3.917456 3.399847 2.162536 1.088516 12 H 2.161210 3.419816 3.860562 3.396802 2.147740 13 H 2.185371 3.238720 4.458982 4.875704 4.258723 14 H 3.259053 2.182012 2.918593 4.229170 4.865191 15 H 3.275910 2.178576 2.884608 4.200260 4.852751 16 H 2.182396 3.256200 4.465288 4.864723 4.231338 17 S 3.182342 3.125889 4.493235 5.552767 5.584228 18 O 4.012866 3.957377 5.262595 6.323386 6.357680 19 O 4.003908 3.948203 5.238226 6.290366 6.324820 6 7 8 9 10 6 C 0.000000 7 C 2.418721 0.000000 8 C 3.817330 3.134483 0.000000 9 H 3.860573 4.704428 2.579079 0.000000 10 H 3.399383 5.357763 4.573886 2.472334 0.000000 11 H 2.155117 4.573793 5.364639 4.297698 2.495623 12 H 1.090471 2.582289 4.714458 4.951039 4.298410 13 H 2.952875 1.074457 3.718975 5.339913 5.945738 14 H 4.468471 3.751498 1.078610 2.871997 4.989585 15 H 4.473655 3.788620 1.078908 2.819848 4.951923 16 H 2.920207 1.074755 3.756136 5.353963 5.934248 17 S 4.569266 2.540179 2.391254 4.916192 6.560087 18 O 5.343275 3.306464 3.164356 5.622960 7.307561 19 O 5.319286 3.317301 3.174860 5.599689 7.270471 11 12 13 14 15 11 H 0.000000 12 H 2.474319 0.000000 13 H 5.029672 2.923900 0.000000 14 H 5.934084 5.357064 4.081771 0.000000 15 H 5.920989 5.370052 4.513084 1.828727 0.000000 16 H 4.993725 2.873453 1.829623 4.513340 4.170544 17 S 6.607467 5.037816 2.834186 2.718014 2.730196 18 O 7.360356 5.755223 3.131161 2.996529 3.700599 19 O 7.323514 5.732605 3.820598 3.710235 3.028213 16 17 18 19 16 H 0.000000 17 S 2.847960 0.000000 18 O 3.812644 1.421065 0.000000 19 O 3.164427 1.420837 2.546505 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 -0.871962 0.733264 -0.017454 2 6 0 -0.825295 -0.683815 -0.018830 3 6 0 -2.045140 -1.398905 -0.000953 4 6 0 -3.276818 -0.752545 0.014370 5 6 0 -3.322113 0.645727 0.015923 6 6 0 -2.134516 1.369744 0.002009 7 6 0 0.270727 1.622919 -0.028330 8 6 0 0.371131 -1.509955 -0.030697 9 1 0 -2.014725 -2.488968 -0.001160 10 1 0 -4.198910 -1.330914 0.024996 11 1 0 -4.279579 1.163403 0.027734 12 1 0 -2.172057 2.459567 0.003946 13 1 0 0.566594 2.088164 -0.950538 14 1 0 0.648628 -1.992780 -0.954426 15 1 0 0.628044 -2.039389 0.873591 16 1 0 0.545210 2.130328 0.878474 17 16 0 2.224682 0.000253 0.010703 18 8 0 2.873146 -0.007558 -1.253757 19 8 0 2.837580 -0.011450 1.292497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315272 0.5576704 0.4991713 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 328.3459813061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000555 0.000710 -0.005261 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.596313147045E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0017 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 -0.001366205 0.000523698 -0.000188447 2 6 -0.000779426 -0.001218802 -0.000212688 3 6 -0.000140975 0.000063451 0.000372259 4 6 0.000110250 0.000064387 0.000009094 5 6 0.000086765 -0.000056512 0.000003377 6 6 -0.000136345 -0.000049311 0.000391278 7 6 0.047745788 -0.039698076 0.001099244 8 6 0.051297751 0.039339786 0.001195125 9 1 0.000015646 0.000007194 -0.000015376 10 1 0.000006820 0.000008457 -0.000030299 11 1 0.000014371 -0.000011666 -0.000028323 12 1 -0.000003331 -0.000011905 -0.000008113 13 1 -0.000515045 0.000643323 -0.000484464 14 1 -0.001100652 -0.000799505 -0.000102275 15 1 -0.001329193 -0.001348224 -0.000211164 16 1 -0.000918188 0.001322664 0.000212819 17 16 -0.094207224 0.001694444 -0.002103990 18 8 0.000672227 -0.000226760 0.000241356 19 8 0.000546967 -0.000246643 -0.000139413 ------------------------------------------------------------------- Cartesian Forces: Max 0.094207224 RMS 0.017236373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057904514 RMS 0.007884408 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04170 -0.00454 -0.00381 0.00416 0.00931 Eigenvalues --- 0.01061 0.01144 0.01240 0.01747 0.02193 Eigenvalues --- 0.02213 0.02645 0.02700 0.02788 0.02949 Eigenvalues --- 0.03369 0.03405 0.03564 0.04190 0.04486 Eigenvalues --- 0.05028 0.05124 0.05174 0.06166 0.08693 Eigenvalues --- 0.10906 0.10926 0.11278 0.11281 0.13137 Eigenvalues --- 0.15041 0.15301 0.16493 0.23044 0.25712 Eigenvalues --- 0.25780 0.26211 0.26507 0.27086 0.27167 Eigenvalues --- 0.27771 0.28123 0.39347 0.40246 0.47336 Eigenvalues --- 0.50039 0.51314 0.52603 0.53458 0.54335 Eigenvalues --- 0.68224 Eigenvectors required to have negative eigenvalues: R15 R18 A31 A23 A29 1 -0.67863 -0.61712 0.18081 0.10186 0.09772 D12 D9 A30 A24 D22 1 0.09631 0.09482 0.09421 0.09369 -0.08031 RFO step: Lambda0=6.047790005D-02 Lambda=-1.30325516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04164086 RMS(Int)= 0.00601664 Iteration 2 RMS(Cart)= 0.00848381 RMS(Int)= 0.00076206 Iteration 3 RMS(Cart)= 0.00002632 RMS(Int)= 0.00076188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67934 -0.00405 0.00000 0.00310 0.00298 2.68232 R2 2.67216 -0.00030 0.00000 0.00151 0.00147 2.67363 R3 2.73674 -0.00128 0.00000 -0.01607 -0.01634 2.72040 R4 2.67227 -0.00032 0.00000 0.00212 0.00211 2.67438 R5 2.74764 -0.00195 0.00000 -0.00709 -0.00690 2.74074 R6 2.62872 0.00022 0.00000 -0.00084 -0.00079 2.62793 R7 2.06072 -0.00001 0.00000 0.00042 0.00042 2.06114 R8 2.64374 0.00056 0.00000 0.00006 0.00011 2.64385 R9 2.05701 -0.00001 0.00000 0.00008 0.00008 2.05708 R10 2.62854 0.00021 0.00000 -0.00095 -0.00094 2.62760 R11 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05696 R12 2.06069 -0.00001 0.00000 0.00029 0.00029 2.06098 R13 2.03043 0.00054 0.00000 -0.00610 -0.00610 2.02433 R14 2.03099 0.00056 0.00000 -0.00495 -0.00495 2.02604 R15 4.80024 -0.05619 0.00000 0.26345 0.26326 5.06351 R16 2.03828 0.00017 0.00000 -0.00043 -0.00043 2.03785 R17 2.03884 0.00019 0.00000 0.00072 0.00072 2.03956 R18 4.51881 -0.05790 0.00000 -0.01660 -0.01630 4.50251 R19 2.68542 0.00010 0.00000 -0.00126 -0.00126 2.68416 R20 2.68499 0.00011 0.00000 -0.00196 -0.00196 2.68303 A1 2.07062 0.00113 0.00000 0.00025 0.00040 2.07102 A2 2.19938 -0.00555 0.00000 -0.00044 -0.00109 2.19829 A3 2.01318 0.00442 0.00000 0.00016 0.00061 2.01379 A4 2.06804 0.00103 0.00000 -0.00399 -0.00403 2.06401 A5 2.20803 -0.00531 0.00000 0.01024 0.01010 2.21812 A6 2.00711 0.00428 0.00000 -0.00629 -0.00615 2.00096 A7 2.12817 -0.00105 0.00000 0.00329 0.00325 2.13143 A8 2.07308 0.00051 0.00000 -0.00163 -0.00162 2.07146 A9 2.08193 0.00054 0.00000 -0.00167 -0.00165 2.08029 A10 2.08643 0.00000 0.00000 -0.00026 -0.00024 2.08619 A11 2.09817 0.00000 0.00000 0.00002 0.00001 2.09818 A12 2.09858 0.00000 0.00000 0.00024 0.00023 2.09881 A13 2.08586 -0.00002 0.00000 -0.00111 -0.00111 2.08474 A14 2.09881 0.00001 0.00000 0.00063 0.00063 2.09944 A15 2.09852 0.00001 0.00000 0.00048 0.00048 2.09900 A16 2.12724 -0.00109 0.00000 0.00179 0.00168 2.12892 A17 2.07214 0.00055 0.00000 -0.00184 -0.00179 2.07035 A18 2.08380 0.00054 0.00000 0.00005 0.00010 2.08389 A19 2.08256 -0.00006 0.00000 0.02707 0.02338 2.10594 A20 2.07739 -0.00031 0.00000 0.01619 0.01387 2.09126 A21 1.78688 -0.00072 0.00000 -0.01782 -0.01819 1.76869 A22 2.03691 -0.00011 0.00000 0.01804 0.01309 2.05000 A23 1.64885 0.00073 0.00000 -0.07768 -0.07711 1.57174 A24 1.66310 0.00113 0.00000 -0.04557 -0.04457 1.61852 A25 2.06352 -0.00035 0.00000 0.00973 0.01026 2.07378 A26 2.05773 -0.00054 0.00000 -0.00166 -0.00128 2.05645 A27 1.85339 -0.00022 0.00000 0.04909 0.04939 1.90278 A28 2.02292 -0.00014 0.00000 0.01098 0.00948 2.03240 A29 1.66907 0.00095 0.00000 -0.05415 -0.05373 1.61534 A30 1.68185 0.00120 0.00000 -0.03178 -0.03258 1.64926 A31 1.37650 0.01180 0.00000 -0.04274 -0.04300 1.33350 A32 1.91862 -0.00227 0.00000 -0.00567 -0.00622 1.91239 A33 1.92937 -0.00211 0.00000 0.01617 0.01587 1.94524 A34 1.91223 -0.00249 0.00000 -0.01553 -0.01549 1.89674 A35 1.92280 -0.00238 0.00000 0.00350 0.00348 1.92629 A36 2.22161 0.00147 0.00000 0.01822 0.01809 2.23971 D1 0.00024 0.00000 0.00000 0.00069 0.00100 0.00124 D2 -3.13588 0.00006 0.00000 0.01076 0.01119 -3.12468 D3 3.13667 -0.00007 0.00000 -0.00915 -0.00850 3.12817 D4 0.00055 -0.00001 0.00000 0.00091 0.00170 0.00225 D5 -0.00319 -0.00005 0.00000 -0.00618 -0.00634 -0.00953 D6 3.14070 -0.00002 0.00000 -0.00172 -0.00173 3.13897 D7 -3.14016 0.00005 0.00000 0.00264 0.00217 -3.13799 D8 0.00373 0.00007 0.00000 0.00709 0.00678 0.01051 D9 1.76330 0.00041 0.00000 -0.12692 -0.12783 1.63547 D10 -1.82663 -0.00080 0.00000 0.02777 0.02836 -1.79827 D11 -0.02404 0.00000 0.00000 -0.03213 -0.03157 -0.05561 D12 -1.38331 0.00033 0.00000 -0.13648 -0.13705 -1.52036 D13 1.30995 -0.00088 0.00000 0.01820 0.01914 1.32909 D14 3.11254 -0.00007 0.00000 -0.04169 -0.04079 3.07174 D15 0.00287 0.00005 0.00000 0.00522 0.00497 0.00784 D16 -3.14079 0.00002 0.00000 0.00123 0.00114 -3.13964 D17 3.13960 -0.00004 0.00000 -0.00366 -0.00393 3.13568 D18 -0.00405 -0.00007 0.00000 -0.00764 -0.00776 -0.01180 D19 -1.82088 -0.00082 0.00000 0.06581 0.06593 -1.75495 D20 1.88432 0.00111 0.00000 0.02721 0.02755 1.91187 D21 0.02523 0.00004 0.00000 0.03545 0.03650 0.06174 D22 1.32602 -0.00075 0.00000 0.07557 0.07580 1.40183 D23 -1.25197 0.00118 0.00000 0.03697 0.03743 -1.21454 D24 -3.11105 0.00011 0.00000 0.04521 0.04638 -3.06467 D25 -0.00306 -0.00005 0.00000 -0.00574 -0.00571 -0.00877 D26 3.13844 -0.00004 0.00000 -0.00606 -0.00597 3.13247 D27 3.14060 -0.00001 0.00000 -0.00173 -0.00186 3.13874 D28 -0.00108 -0.00001 0.00000 -0.00205 -0.00213 -0.00320 D29 0.00009 0.00000 0.00000 0.00021 0.00032 0.00041 D30 3.14147 0.00000 0.00000 -0.00030 -0.00030 3.14118 D31 -3.14142 0.00000 0.00000 0.00053 0.00059 -3.14083 D32 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00006 D33 0.00305 0.00005 0.00000 0.00577 0.00572 0.00877 D34 -3.14086 0.00002 0.00000 0.00129 0.00107 -3.13978 D35 -3.13833 0.00004 0.00000 0.00628 0.00634 -3.13200 D36 0.00094 0.00001 0.00000 0.00179 0.00169 0.00264 D37 0.02569 0.00024 0.00000 0.03458 0.03410 0.05979 D38 1.89243 0.00156 0.00000 0.00490 0.00495 1.89738 D39 -1.85139 -0.00130 0.00000 0.04639 0.04647 -1.80492 D40 -2.09205 0.00025 0.00000 0.03387 0.03383 -2.05822 D41 -0.22530 0.00156 0.00000 0.00420 0.00468 -0.22062 D42 2.31406 -0.00129 0.00000 0.04568 0.04619 2.36026 D43 2.14239 0.00009 0.00000 0.03304 0.03193 2.17432 D44 -2.27405 0.00141 0.00000 0.00336 0.00278 -2.27127 D45 0.26531 -0.00144 0.00000 0.04485 0.04429 0.30961 D46 -0.02578 -0.00025 0.00000 -0.03498 -0.03470 -0.06049 D47 -1.89995 -0.00173 0.00000 -0.01713 -0.01727 -1.91722 D48 1.85889 0.00151 0.00000 -0.03177 -0.03170 1.82719 D49 2.09606 -0.00031 0.00000 -0.03175 -0.03215 2.06391 D50 0.22189 -0.00179 0.00000 -0.01390 -0.01472 0.20718 D51 -2.30245 0.00145 0.00000 -0.02854 -0.02915 -2.33160 D52 -2.14653 -0.00009 0.00000 -0.03534 -0.03439 -2.18092 D53 2.26249 -0.00157 0.00000 -0.01749 -0.01696 2.24553 D54 -0.26185 0.00167 0.00000 -0.03213 -0.03140 -0.29325 Item Value Threshold Converged? Maximum Force 0.057905 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.158261 0.001800 NO RMS Displacement 0.046614 0.001200 NO Predicted change in Energy= 1.383681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875017 0.764126 -0.032977 2 6 0 -0.831208 -0.654621 -0.032170 3 6 0 -2.055931 -1.362784 0.005428 4 6 0 -3.285208 -0.713127 0.031905 5 6 0 -3.326220 0.685338 0.032071 6 6 0 -2.136243 1.404111 0.005240 7 6 0 0.263521 1.644877 -0.052613 8 6 0 0.352051 -1.493147 -0.048088 9 1 0 -2.030335 -2.453189 0.008155 10 1 0 -4.208819 -1.288891 0.052021 11 1 0 -4.281603 1.206553 0.052249 12 1 0 -2.169098 2.494238 0.007109 13 1 0 0.644050 2.025222 -0.978932 14 1 0 0.662979 -1.935791 -0.980984 15 1 0 0.591249 -2.044022 0.848675 16 1 0 0.571733 2.137968 0.848129 17 16 0 2.287241 -0.107572 0.062097 18 8 0 2.950247 -0.151645 -1.193296 19 8 0 2.857658 -0.157814 1.361299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419424 0.000000 3 C 2.433060 1.415222 0.000000 4 C 2.827633 2.455534 1.390639 0.000000 5 C 2.453332 2.832791 2.410218 1.399066 0.000000 6 C 1.414826 2.437805 2.768060 2.409051 1.390467 7 C 1.439575 2.546869 3.798585 4.261549 3.716736 8 C 2.569281 1.450337 2.412102 3.720817 4.275734 9 H 3.418708 2.162031 1.090709 2.145480 3.395621 10 H 3.916164 3.437680 2.154660 1.088562 2.162628 11 H 3.436253 3.921266 3.399603 2.162958 1.088499 12 H 2.160912 3.421522 3.858682 3.396101 2.147480 13 H 2.189237 3.202234 4.442684 4.894835 4.310506 14 H 3.248646 2.185003 2.948528 4.255471 4.879581 15 H 3.288304 2.174788 2.860544 4.179152 4.843843 16 H 2.181026 3.246802 4.457580 4.865280 4.239118 17 S 3.281580 3.167470 4.521273 5.605336 5.669264 18 O 4.100929 3.987555 5.288252 6.379441 6.449504 19 O 4.089846 3.974456 5.237718 6.309553 6.381073 6 7 8 9 10 6 C 0.000000 7 C 2.412506 0.000000 8 C 3.819496 3.139275 0.000000 9 H 3.858754 4.696766 2.569165 0.000000 10 H 3.398532 5.349745 4.566539 2.470487 0.000000 11 H 2.154950 4.567415 5.363692 4.296960 2.496505 12 H 1.090624 2.577328 4.717889 4.949373 4.298202 13 H 3.014035 1.071229 3.651116 5.308751 5.966284 14 H 4.468023 3.720567 1.078381 2.915483 5.021952 15 H 4.476630 3.811522 1.079288 2.783270 4.923975 16 H 2.929529 1.072133 3.746526 5.343691 5.935556 17 S 4.675000 2.679492 2.382628 4.913887 6.602606 18 O 5.452453 3.427410 3.140342 5.616652 7.355023 19 O 5.405326 3.460981 3.169787 5.567065 7.275207 11 12 13 14 15 11 H 0.000000 12 H 2.474439 0.000000 13 H 5.098590 3.017625 0.000000 14 H 5.949016 5.349967 3.961058 0.000000 15 H 5.911448 5.378062 4.461130 1.834260 0.000000 16 H 5.005580 2.889013 1.831965 4.466485 4.182035 17 S 6.699010 5.160562 2.886629 2.658688 2.691641 18 O 7.462958 5.886371 3.178560 2.908581 3.649056 19 O 7.385402 5.842558 3.891322 3.669346 2.992853 16 17 18 19 16 H 0.000000 17 S 2.933132 0.000000 18 O 3.881633 1.420398 0.000000 19 O 3.280154 1.419798 2.556280 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 -0.920616 0.758371 -0.040934 2 6 0 -0.824676 -0.657789 -0.048152 3 6 0 -2.022225 -1.410727 -0.005538 4 6 0 -3.274322 -0.806894 0.033363 5 6 0 -3.366715 0.589095 0.041423 6 6 0 -2.204198 1.351302 0.009886 7 6 0 0.184596 1.680514 -0.064025 8 6 0 0.388458 -1.452108 -0.077188 9 1 0 -1.956541 -2.499451 -0.008920 10 1 0 -4.175968 -1.416354 0.057036 11 1 0 -4.340437 1.074687 0.071346 12 1 0 -2.277092 2.439457 0.017915 13 1 0 0.543991 2.079382 -0.990994 14 1 0 0.708506 -1.878187 -1.014701 15 1 0 0.654404 -1.998430 0.814814 16 1 0 0.481159 2.179956 0.837129 17 16 0 2.272168 0.003157 0.026513 18 8 0 2.926997 -0.010005 -1.233866 19 8 0 2.853687 -0.032766 1.321261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3268494 0.5449663 0.4893615 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 327.3440258373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002341 0.000848 -0.005500 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731404619235E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0021 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 -0.001800416 0.001387881 -0.000794233 2 6 -0.000390701 -0.002965318 -0.001020324 3 6 -0.000844432 0.000080083 0.001436492 4 6 0.000462361 -0.000375327 0.000042262 5 6 0.000391758 0.000429223 0.000016213 6 6 -0.000882965 -0.000100554 0.001522746 7 6 0.040545726 -0.033807734 0.002142160 8 6 0.046961550 0.033717229 0.002569285 9 1 0.000032604 0.000019807 -0.000066230 10 1 -0.000014880 0.000006124 -0.000126187 11 1 0.000001241 -0.000016853 -0.000116177 12 1 -0.000001423 -0.000029786 -0.000041254 13 1 -0.000103305 0.000316169 -0.001257274 14 1 -0.001576079 -0.000791326 -0.000414234 15 1 -0.002510463 -0.002720187 -0.000629885 16 1 -0.001896572 0.002985991 0.000440191 17 16 -0.080097216 0.002962129 -0.003968173 18 8 0.001021206 -0.000498879 0.000313516 19 8 0.000702007 -0.000598673 -0.000048894 ------------------------------------------------------------------- Cartesian Forces: Max 0.080097216 RMS 0.014889572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049057737 RMS 0.006562000 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04834 -0.00499 -0.00339 0.00416 0.00913 Eigenvalues --- 0.01060 0.01144 0.01240 0.01746 0.02191 Eigenvalues --- 0.02210 0.02645 0.02696 0.02786 0.02949 Eigenvalues --- 0.03394 0.03401 0.03555 0.04172 0.04475 Eigenvalues --- 0.05009 0.05062 0.05175 0.06165 0.08685 Eigenvalues --- 0.10835 0.10906 0.11275 0.11278 0.13103 Eigenvalues --- 0.15041 0.15299 0.16490 0.23013 0.25712 Eigenvalues --- 0.25779 0.26211 0.26504 0.27066 0.27160 Eigenvalues --- 0.27770 0.28123 0.39324 0.40180 0.47302 Eigenvalues --- 0.50039 0.51313 0.52585 0.53457 0.54334 Eigenvalues --- 0.68215 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 -0.68846 -0.60081 0.17805 0.12682 0.12085 A23 A29 D22 D19 A30 1 0.11462 0.10346 -0.09722 -0.09183 0.08827 RFO step: Lambda0=4.514113937D-02 Lambda=-1.71251322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05200995 RMS(Int)= 0.00566382 Iteration 2 RMS(Cart)= 0.00790385 RMS(Int)= 0.00066636 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00066618 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68232 -0.00206 0.00000 0.00490 0.00476 2.68708 R2 2.67363 0.00020 0.00000 0.00300 0.00294 2.67658 R3 2.72040 -0.00016 0.00000 -0.01520 -0.01553 2.70487 R4 2.67438 0.00013 0.00000 0.00428 0.00426 2.67865 R5 2.74074 -0.00181 0.00000 -0.01028 -0.01005 2.73069 R6 2.62793 -0.00016 0.00000 -0.00292 -0.00287 2.62505 R7 2.06114 -0.00002 0.00000 0.00043 0.00043 2.06157 R8 2.64385 0.00079 0.00000 0.00219 0.00226 2.64611 R9 2.05708 0.00001 0.00000 0.00025 0.00025 2.05733 R10 2.62760 -0.00019 0.00000 -0.00301 -0.00299 2.62461 R11 2.05696 -0.00001 0.00000 -0.00003 -0.00003 2.05693 R12 2.06098 -0.00003 0.00000 0.00017 0.00017 2.06115 R13 2.02433 0.00116 0.00000 -0.00187 -0.00187 2.02246 R14 2.02604 0.00120 0.00000 0.00031 0.00031 2.02635 R15 5.06351 -0.04565 0.00000 0.25875 0.25853 5.32203 R16 2.03785 0.00023 0.00000 -0.00065 -0.00065 2.03719 R17 2.03956 0.00031 0.00000 0.00191 0.00191 2.04146 R18 4.50251 -0.04906 0.00000 -0.01115 -0.01078 4.49173 R19 2.68416 0.00022 0.00000 -0.00084 -0.00084 2.68333 R20 2.68303 0.00026 0.00000 -0.00211 -0.00211 2.68092 A1 2.07102 0.00076 0.00000 0.00108 0.00125 2.07227 A2 2.19829 -0.00457 0.00000 -0.00579 -0.00669 2.19160 A3 2.01379 0.00381 0.00000 0.00449 0.00508 2.01887 A4 2.06401 0.00059 0.00000 -0.00558 -0.00562 2.05839 A5 2.21812 -0.00410 0.00000 0.00761 0.00733 2.22546 A6 2.00096 0.00351 0.00000 -0.00228 -0.00212 1.99884 A7 2.13143 -0.00079 0.00000 0.00364 0.00357 2.13499 A8 2.07146 0.00036 0.00000 -0.00306 -0.00304 2.06842 A9 2.08029 0.00043 0.00000 -0.00063 -0.00060 2.07968 A10 2.08619 0.00017 0.00000 0.00032 0.00034 2.08653 A11 2.09818 -0.00007 0.00000 0.00059 0.00059 2.09877 A12 2.09881 -0.00010 0.00000 -0.00092 -0.00092 2.09789 A13 2.08474 0.00012 0.00000 -0.00098 -0.00100 2.08374 A14 2.09944 -0.00007 0.00000 -0.00032 -0.00032 2.09912 A15 2.09900 -0.00005 0.00000 0.00131 0.00131 2.10032 A16 2.12892 -0.00086 0.00000 0.00134 0.00118 2.13010 A17 2.07035 0.00043 0.00000 -0.00226 -0.00220 2.06816 A18 2.08389 0.00043 0.00000 0.00086 0.00092 2.08481 A19 2.10594 0.00006 0.00000 0.02555 0.02178 2.12773 A20 2.09126 -0.00061 0.00000 0.00390 0.00287 2.09413 A21 1.76869 -0.00102 0.00000 -0.01356 -0.01413 1.75455 A22 2.05000 0.00004 0.00000 0.00409 0.00101 2.05102 A23 1.57174 0.00070 0.00000 -0.09312 -0.09261 1.47913 A24 1.61852 0.00215 0.00000 -0.01152 -0.01044 1.60808 A25 2.07378 -0.00055 0.00000 0.01363 0.01447 2.08825 A26 2.05645 -0.00106 0.00000 -0.01052 -0.01051 2.04594 A27 1.90278 0.00004 0.00000 0.05320 0.05326 1.95604 A28 2.03240 -0.00006 0.00000 0.00645 0.00548 2.03788 A29 1.61534 0.00130 0.00000 -0.05860 -0.05800 1.55734 A30 1.64926 0.00203 0.00000 -0.01514 -0.01581 1.63346 A31 1.33350 0.00962 0.00000 -0.04678 -0.04710 1.28640 A32 1.91239 -0.00170 0.00000 -0.01471 -0.01587 1.89653 A33 1.94524 -0.00117 0.00000 0.03291 0.03269 1.97793 A34 1.89674 -0.00212 0.00000 -0.02700 -0.02707 1.86967 A35 1.92629 -0.00183 0.00000 0.00989 0.01009 1.93637 A36 2.23971 0.00085 0.00000 0.01600 0.01575 2.25546 D1 0.00124 -0.00001 0.00000 0.00094 0.00132 0.00256 D2 -3.12468 0.00018 0.00000 0.02112 0.02174 -3.10294 D3 3.12817 -0.00022 0.00000 -0.01868 -0.01783 3.11034 D4 0.00225 -0.00003 0.00000 0.00150 0.00258 0.00483 D5 -0.00953 -0.00015 0.00000 -0.01235 -0.01258 -0.02211 D6 3.13897 -0.00004 0.00000 -0.00287 -0.00292 3.13605 D7 -3.13799 0.00011 0.00000 0.00531 0.00481 -3.13319 D8 0.01051 0.00022 0.00000 0.01479 0.01447 0.02498 D9 1.63547 0.00011 0.00000 -0.15456 -0.15524 1.48023 D10 -1.79827 -0.00186 0.00000 -0.02101 -0.02074 -1.81901 D11 -0.05561 -0.00011 0.00000 -0.04191 -0.04101 -0.09662 D12 -1.52036 -0.00011 0.00000 -0.17364 -0.17391 -1.69427 D13 1.32909 -0.00209 0.00000 -0.04009 -0.03940 1.28968 D14 3.07174 -0.00034 0.00000 -0.06100 -0.05967 3.01207 D15 0.00784 0.00017 0.00000 0.01102 0.01073 0.01857 D16 -3.13964 0.00003 0.00000 0.00216 0.00207 -3.13758 D17 3.13568 -0.00007 0.00000 -0.00659 -0.00697 3.12870 D18 -0.01180 -0.00021 0.00000 -0.01546 -0.01564 -0.02745 D19 -1.75495 -0.00108 0.00000 0.08290 0.08292 -1.67204 D20 1.91187 0.00229 0.00000 0.06186 0.06205 1.97392 D21 0.06174 0.00029 0.00000 0.05154 0.05279 0.11453 D22 1.40183 -0.00087 0.00000 0.10249 0.10277 1.50460 D23 -1.21454 0.00250 0.00000 0.08145 0.08191 -1.13263 D24 -3.06467 0.00050 0.00000 0.07112 0.07264 -2.99202 D25 -0.00877 -0.00015 0.00000 -0.01176 -0.01175 -0.02052 D26 3.13247 -0.00017 0.00000 -0.01303 -0.01294 3.11953 D27 3.13874 -0.00002 0.00000 -0.00284 -0.00302 3.13572 D28 -0.00320 -0.00004 0.00000 -0.00411 -0.00421 -0.00742 D29 0.00041 -0.00001 0.00000 0.00022 0.00035 0.00076 D30 3.14118 -0.00001 0.00000 -0.00116 -0.00114 3.14004 D31 -3.14083 0.00001 0.00000 0.00149 0.00154 -3.13929 D32 -0.00006 0.00001 0.00000 0.00012 0.00005 -0.00001 D33 0.00877 0.00016 0.00000 0.01187 0.01182 0.02059 D34 -3.13978 0.00005 0.00000 0.00230 0.00206 -3.13772 D35 -3.13200 0.00016 0.00000 0.01324 0.01331 -3.11868 D36 0.00264 0.00005 0.00000 0.00367 0.00355 0.00619 D37 0.05979 0.00061 0.00000 0.04607 0.04536 0.10514 D38 1.89738 0.00150 0.00000 0.00522 0.00556 1.90294 D39 -1.80492 -0.00081 0.00000 0.05555 0.05595 -1.74897 D40 -2.05822 0.00050 0.00000 0.04341 0.04241 -2.01581 D41 -0.22062 0.00140 0.00000 0.00256 0.00262 -0.21801 D42 2.36026 -0.00092 0.00000 0.05289 0.05301 2.41326 D43 2.17432 0.00036 0.00000 0.04467 0.04335 2.21767 D44 -2.27127 0.00126 0.00000 0.00383 0.00355 -2.26772 D45 0.30961 -0.00105 0.00000 0.05415 0.05394 0.36355 D46 -0.06049 -0.00065 0.00000 -0.04764 -0.04737 -0.10785 D47 -1.91722 -0.00187 0.00000 -0.02292 -0.02320 -1.94042 D48 1.82719 0.00132 0.00000 -0.02814 -0.02811 1.79908 D49 2.06391 -0.00068 0.00000 -0.04401 -0.04428 2.01964 D50 0.20718 -0.00189 0.00000 -0.01929 -0.02011 0.18707 D51 -2.33160 0.00130 0.00000 -0.02451 -0.02501 -2.35661 D52 -2.18092 -0.00041 0.00000 -0.04535 -0.04465 -2.22558 D53 2.24553 -0.00163 0.00000 -0.02063 -0.02049 2.22504 D54 -0.29325 0.00156 0.00000 -0.02585 -0.02539 -0.31864 Item Value Threshold Converged? Maximum Force 0.049058 0.000450 NO RMS Force 0.006562 0.000300 NO Maximum Displacement 0.190962 0.001800 NO RMS Displacement 0.056016 0.001200 NO Predicted change in Energy= 9.620043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900382 0.793484 -0.065174 2 6 0 -0.832126 -0.626817 -0.063327 3 6 0 -2.048942 -1.350049 0.011099 4 6 0 -3.285911 -0.719785 0.059293 5 6 0 -3.348672 0.679071 0.059276 6 6 0 -2.171300 1.414170 0.010078 7 6 0 0.222154 1.680950 -0.098297 8 6 0 0.354764 -1.450682 -0.088192 9 1 0 -2.007267 -2.440175 0.017002 10 1 0 -4.200657 -1.309013 0.095380 11 1 0 -4.311698 1.185110 0.095305 12 1 0 -2.218867 2.503839 0.013689 13 1 0 0.691930 1.964861 -1.017058 14 1 0 0.717741 -1.834738 -1.027823 15 1 0 0.565869 -2.039936 0.792294 16 1 0 0.525696 2.194600 0.792683 17 16 0 2.341325 -0.161573 0.115608 18 8 0 3.013134 -0.228450 -1.133580 19 8 0 2.874255 -0.255038 1.427061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421941 0.000000 3 C 2.433051 1.417478 0.000000 4 C 2.827759 2.458605 1.389118 0.000000 5 C 2.454119 2.837848 2.410176 1.400263 0.000000 6 C 1.416384 2.442213 2.766926 2.408016 1.388883 7 C 1.431356 2.537423 3.789036 4.253808 3.712059 8 C 2.571420 1.445019 2.407859 3.716245 4.274697 9 H 3.418844 2.162331 1.090938 2.143936 3.395711 10 H 3.916386 3.440579 2.153757 1.088693 2.163252 11 H 3.437469 3.926279 3.399145 2.163830 1.088482 12 H 2.161004 3.424908 3.857634 3.395941 2.146699 13 H 2.194007 3.154227 4.422456 4.918239 4.374724 14 H 3.233043 2.188930 2.994798 4.295832 4.902727 15 H 3.303545 2.164112 2.814861 4.137185 4.822235 16 H 2.175488 3.246048 4.450187 4.853849 4.224386 17 S 3.384300 3.212361 4.549488 5.655136 5.752036 18 O 4.183474 4.011255 5.309698 6.429800 6.535984 19 O 4.192141 4.012074 5.238498 6.327276 6.439581 6 7 8 9 10 6 C 0.000000 7 C 2.410712 0.000000 8 C 3.820737 3.134455 0.000000 9 H 3.857840 4.686927 2.563075 0.000000 10 H 3.397248 5.342157 4.561319 2.469136 0.000000 11 H 2.154306 4.564991 5.362549 4.296420 2.496593 12 H 1.090713 2.578424 4.719343 4.948542 4.297907 13 H 3.091335 1.070242 3.555616 5.268709 5.991091 14 H 4.469810 3.670107 1.078035 2.980584 5.072338 15 H 4.476025 3.841391 1.080297 2.717039 4.872342 16 H 2.914674 1.072297 3.754096 5.338420 5.924521 17 S 4.780992 2.816298 2.376923 4.910398 6.641879 18 O 5.557384 3.536551 3.107028 5.605354 7.397077 19 O 5.500156 3.620553 3.173861 5.531035 7.275893 11 12 13 14 15 11 H 0.000000 12 H 2.475005 0.000000 13 H 5.184752 3.134594 0.000000 14 H 5.972952 5.341504 3.799702 0.000000 15 H 5.888750 5.385803 4.396367 1.837933 0.000000 16 H 4.990569 2.869684 1.831823 4.425685 4.234727 17 S 6.787981 5.283007 2.919787 2.596717 2.671778 18 O 7.560521 6.012942 3.195650 2.803600 3.602718 19 O 7.448860 5.962291 3.957803 3.629388 2.986207 16 17 18 19 16 H 0.000000 17 S 3.050654 0.000000 18 O 3.971022 1.419955 0.000000 19 O 3.452375 1.418682 2.564543 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 -0.972575 0.783754 -0.072888 2 6 0 -0.825061 -0.630349 -0.094551 3 6 0 -1.998427 -1.421720 -0.015902 4 6 0 -3.267890 -0.862613 0.058344 5 6 0 -3.408694 0.530362 0.081425 6 6 0 -2.275020 1.330985 0.028699 7 6 0 0.098065 1.733169 -0.106404 8 6 0 0.405544 -1.385891 -0.147909 9 1 0 -1.895840 -2.507758 -0.027907 10 1 0 -4.147704 -1.502687 0.096884 11 1 0 -4.397896 0.980999 0.137981 12 1 0 -2.383333 2.416092 0.050284 13 1 0 0.538501 2.056891 -1.026533 14 1 0 0.776386 -1.734681 -1.098162 15 1 0 0.661390 -1.975679 0.720270 16 1 0 0.384725 2.249447 0.788639 17 16 0 2.319614 0.009341 0.050654 18 8 0 2.976777 -0.000789 -1.208038 19 8 0 2.875011 -0.073992 1.353439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201554 0.5324738 0.4798621 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 326.3736645269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005789 0.000706 -0.005516 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.822556686081E-01 A.U. after 21 cycles NFock= 20 Conv=0.47D-08 -V/T= 1.0024 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 0.002151017 0.003635924 -0.002538568 2 6 0.002889389 -0.005031583 -0.003348576 3 6 -0.003792655 -0.000161362 0.004134465 4 6 0.002009808 -0.002909667 0.000085627 5 6 0.001768721 0.003192177 0.000021563 6 6 -0.004165117 -0.000130586 0.004339063 7 6 0.029548878 -0.027863024 0.003051008 8 6 0.036493592 0.027069011 0.003865981 9 1 0.000028425 -0.000003047 -0.000175038 10 1 -0.000066087 -0.000006449 -0.000350291 11 1 -0.000046911 -0.000017090 -0.000314598 12 1 0.000021315 -0.000000423 -0.000134637 13 1 0.001464658 -0.002037628 -0.001213977 14 1 -0.000732759 0.000803148 -0.000782333 15 1 -0.003378181 -0.004470376 -0.001642099 16 1 -0.003703176 0.005512878 -0.000481192 17 16 -0.062202488 0.003882631 -0.004971835 18 8 0.001219948 -0.000564484 0.000180284 19 8 0.000491623 -0.000900051 0.000275153 ------------------------------------------------------------------- Cartesian Forces: Max 0.062202488 RMS 0.011773546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037913995 RMS 0.005110804 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05474 -0.00872 -0.00051 0.00416 0.00882 Eigenvalues --- 0.01059 0.01143 0.01240 0.01745 0.02186 Eigenvalues --- 0.02203 0.02644 0.02689 0.02783 0.02948 Eigenvalues --- 0.03389 0.03422 0.03539 0.04153 0.04453 Eigenvalues --- 0.04954 0.05006 0.05157 0.06158 0.08668 Eigenvalues --- 0.10724 0.10906 0.11269 0.11273 0.13030 Eigenvalues --- 0.15039 0.15295 0.16478 0.22908 0.25711 Eigenvalues --- 0.25778 0.26210 0.26497 0.27050 0.27157 Eigenvalues --- 0.27770 0.28123 0.39136 0.40099 0.47253 Eigenvalues --- 0.50039 0.51310 0.52562 0.53445 0.54331 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D12 D9 1 0.66355 0.60061 -0.17173 -0.16583 -0.15345 A23 D22 D19 A29 A30 1 -0.13331 0.12855 0.11637 -0.11357 -0.07817 RFO step: Lambda0=2.665282891D-02 Lambda=-2.61803064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06485557 RMS(Int)= 0.00410190 Iteration 2 RMS(Cart)= 0.00424284 RMS(Int)= 0.00077342 Iteration 3 RMS(Cart)= 0.00002783 RMS(Int)= 0.00077291 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68708 0.00037 0.00000 0.00351 0.00344 2.69052 R2 2.67658 0.00239 0.00000 0.01879 0.01874 2.69532 R3 2.70487 -0.00219 0.00000 -0.02528 -0.02572 2.67916 R4 2.67865 0.00209 0.00000 0.01902 0.01902 2.69767 R5 2.73069 -0.00355 0.00000 -0.02213 -0.02172 2.70897 R6 2.62505 -0.00170 0.00000 -0.01640 -0.01636 2.60869 R7 2.06157 0.00000 0.00000 0.00048 0.00048 2.06205 R8 2.64611 0.00270 0.00000 0.01673 0.01679 2.66291 R9 2.05733 0.00005 0.00000 0.00058 0.00058 2.05791 R10 2.62461 -0.00186 0.00000 -0.01702 -0.01701 2.60760 R11 2.05693 0.00002 0.00000 0.00022 0.00022 2.05715 R12 2.06115 0.00000 0.00000 0.00021 0.00021 2.06136 R13 2.02246 0.00114 0.00000 0.00221 0.00221 2.02468 R14 2.02635 0.00119 0.00000 0.00520 0.00520 2.03155 R15 5.32203 -0.03428 0.00000 0.22249 0.22211 5.54414 R16 2.03719 0.00015 0.00000 -0.00017 -0.00017 2.03703 R17 2.04146 0.00044 0.00000 0.00472 0.00472 2.04619 R18 4.49173 -0.03791 0.00000 -0.02463 -0.02414 4.46760 R19 2.68333 0.00045 0.00000 0.00057 0.00057 2.68390 R20 2.68092 0.00050 0.00000 -0.00151 -0.00151 2.67941 A1 2.07227 0.00015 0.00000 -0.00056 -0.00038 2.07189 A2 2.19160 -0.00306 0.00000 -0.00718 -0.00846 2.18314 A3 2.01887 0.00289 0.00000 0.00689 0.00759 2.02646 A4 2.05839 0.00010 0.00000 -0.00679 -0.00692 2.05147 A5 2.22546 -0.00288 0.00000 0.00400 0.00368 2.22914 A6 1.99884 0.00276 0.00000 0.00184 0.00181 2.00066 A7 2.13499 -0.00058 0.00000 0.00357 0.00347 2.13846 A8 2.06842 0.00025 0.00000 -0.00839 -0.00841 2.06001 A9 2.07968 0.00033 0.00000 0.00461 0.00461 2.08430 A10 2.08653 0.00050 0.00000 0.00160 0.00158 2.08810 A11 2.09877 -0.00023 0.00000 0.00500 0.00501 2.10378 A12 2.09789 -0.00028 0.00000 -0.00660 -0.00659 2.09129 A13 2.08374 0.00043 0.00000 0.00006 0.00002 2.08376 A14 2.09912 -0.00025 0.00000 -0.00606 -0.00604 2.09309 A15 2.10032 -0.00018 0.00000 0.00599 0.00601 2.10633 A16 2.13010 -0.00062 0.00000 0.00143 0.00122 2.13131 A17 2.06816 0.00027 0.00000 -0.00774 -0.00768 2.06048 A18 2.08481 0.00034 0.00000 0.00608 0.00612 2.09094 A19 2.12773 0.00032 0.00000 0.02553 0.02068 2.14841 A20 2.09413 -0.00089 0.00000 -0.00707 -0.00719 2.08694 A21 1.75455 -0.00117 0.00000 -0.01421 -0.01457 1.73998 A22 2.05102 0.00027 0.00000 -0.00496 -0.00441 2.04661 A23 1.47913 -0.00032 0.00000 -0.12230 -0.12174 1.35740 A24 1.60808 0.00361 0.00000 0.04936 0.05038 1.65846 A25 2.08825 -0.00034 0.00000 0.02220 0.02330 2.11156 A26 2.04594 -0.00135 0.00000 -0.01950 -0.02033 2.02561 A27 1.95604 0.00001 0.00000 0.05043 0.05028 2.00632 A28 2.03788 -0.00001 0.00000 -0.00144 -0.00158 2.03630 A29 1.55734 0.00090 0.00000 -0.06692 -0.06620 1.49113 A30 1.63346 0.00267 0.00000 0.01215 0.01167 1.64513 A31 1.28640 0.00689 0.00000 -0.04435 -0.04507 1.24132 A32 1.89653 -0.00143 0.00000 -0.03211 -0.03380 1.86273 A33 1.97793 -0.00013 0.00000 0.05231 0.05238 2.03031 A34 1.86967 -0.00180 0.00000 -0.04029 -0.04063 1.82904 A35 1.93637 -0.00115 0.00000 0.01959 0.01994 1.95631 A36 2.25546 0.00041 0.00000 0.01308 0.01285 2.26832 D1 0.00256 -0.00009 0.00000 -0.00176 -0.00133 0.00123 D2 -3.10294 0.00042 0.00000 0.03244 0.03320 -3.06974 D3 3.11034 -0.00058 0.00000 -0.03364 -0.03267 3.07767 D4 0.00483 -0.00007 0.00000 0.00056 0.00187 0.00670 D5 -0.02211 -0.00031 0.00000 -0.01854 -0.01880 -0.04091 D6 3.13605 -0.00004 0.00000 -0.00267 -0.00279 3.13327 D7 -3.13319 0.00024 0.00000 0.01049 0.01005 -3.12314 D8 0.02498 0.00051 0.00000 0.02636 0.02606 0.05104 D9 1.48023 -0.00153 0.00000 -0.19693 -0.19751 1.28272 D10 -1.81901 -0.00380 0.00000 -0.09493 -0.09462 -1.91363 D11 -0.09662 -0.00048 0.00000 -0.04698 -0.04582 -0.14244 D12 -1.69427 -0.00205 0.00000 -0.22807 -0.22824 -1.92251 D13 1.28968 -0.00432 0.00000 -0.12607 -0.12535 1.16433 D14 3.01207 -0.00100 0.00000 -0.07812 -0.07655 2.93552 D15 0.01857 0.00044 0.00000 0.02100 0.02069 0.03927 D16 -3.13758 0.00007 0.00000 0.00402 0.00398 -3.13360 D17 3.12870 -0.00012 0.00000 -0.00875 -0.00929 3.11941 D18 -0.02745 -0.00049 0.00000 -0.02573 -0.02600 -0.05345 D19 -1.67204 -0.00001 0.00000 0.10590 0.10577 -1.56627 D20 1.97392 0.00357 0.00000 0.10396 0.10375 2.07768 D21 0.11453 0.00096 0.00000 0.06670 0.06797 0.18250 D22 1.50460 0.00053 0.00000 0.13926 0.13961 1.64421 D23 -1.13263 0.00410 0.00000 0.13732 0.13760 -0.99503 D24 -2.99202 0.00150 0.00000 0.10007 0.10181 -2.89021 D25 -0.02052 -0.00038 0.00000 -0.02013 -0.02019 -0.04071 D26 3.11953 -0.00046 0.00000 -0.02358 -0.02354 3.09599 D27 3.13572 -0.00001 0.00000 -0.00294 -0.00314 3.13258 D28 -0.00742 -0.00009 0.00000 -0.00639 -0.00650 -0.01392 D29 0.00076 -0.00003 0.00000 -0.00061 -0.00047 0.00029 D30 3.14004 -0.00006 0.00000 -0.00307 -0.00303 3.13701 D31 -3.13929 0.00005 0.00000 0.00283 0.00285 -3.13644 D32 -0.00001 0.00002 0.00000 0.00037 0.00029 0.00028 D33 0.02059 0.00038 0.00000 0.01995 0.01994 0.04053 D34 -3.13772 0.00010 0.00000 0.00380 0.00353 -3.13420 D35 -3.11868 0.00040 0.00000 0.02242 0.02254 -3.09615 D36 0.00619 0.00013 0.00000 0.00627 0.00612 0.01231 D37 0.10514 0.00118 0.00000 0.05382 0.05299 0.15813 D38 1.90294 0.00148 0.00000 0.00512 0.00602 1.90896 D39 -1.74897 -0.00008 0.00000 0.05770 0.05855 -1.69043 D40 -2.01581 0.00091 0.00000 0.04771 0.04481 -1.97100 D41 -0.21801 0.00121 0.00000 -0.00099 -0.00216 -0.22017 D42 2.41326 -0.00035 0.00000 0.05159 0.05036 2.46363 D43 2.21767 0.00094 0.00000 0.05615 0.05533 2.27300 D44 -2.26772 0.00125 0.00000 0.00745 0.00836 -2.25936 D45 0.36355 -0.00031 0.00000 0.06003 0.06089 0.42444 D46 -0.10785 -0.00130 0.00000 -0.05798 -0.05783 -0.16568 D47 -1.94042 -0.00183 0.00000 -0.02184 -0.02226 -1.96268 D48 1.79908 0.00086 0.00000 -0.01812 -0.01810 1.78098 D49 2.01964 -0.00125 0.00000 -0.05293 -0.05303 1.96661 D50 0.18707 -0.00177 0.00000 -0.01679 -0.01746 0.16961 D51 -2.35661 0.00091 0.00000 -0.01307 -0.01330 -2.36991 D52 -2.22558 -0.00116 0.00000 -0.05842 -0.05836 -2.28394 D53 2.22504 -0.00168 0.00000 -0.02228 -0.02279 2.20225 D54 -0.31864 0.00100 0.00000 -0.01856 -0.01863 -0.33727 Item Value Threshold Converged? Maximum Force 0.037914 0.000450 NO RMS Force 0.005111 0.000300 NO Maximum Displacement 0.228426 0.001800 NO RMS Displacement 0.066887 0.001200 NO Predicted change in Energy=-1.281855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918301 0.820519 -0.110088 2 6 0 -0.826880 -0.600300 -0.106937 3 6 0 -2.041234 -1.339577 0.022276 4 6 0 -3.277351 -0.729451 0.095994 5 6 0 -3.361489 0.677181 0.093147 6 6 0 -2.204149 1.424656 0.016183 7 6 0 0.186333 1.708088 -0.155014 8 6 0 0.360505 -1.402825 -0.139549 9 1 0 -1.979667 -2.428973 0.033292 10 1 0 -4.186548 -1.326265 0.151636 11 1 0 -4.334117 1.163150 0.146781 12 1 0 -2.261025 2.513987 0.020473 13 1 0 0.769924 1.871525 -1.038550 14 1 0 0.794510 -1.713860 -1.075961 15 1 0 0.516053 -2.056846 0.709277 16 1 0 0.435587 2.289377 0.714300 17 16 0 2.377708 -0.213004 0.183602 18 8 0 3.049175 -0.291468 -1.065442 19 8 0 2.882014 -0.366083 1.499897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423761 0.000000 3 C 2.438137 1.427544 0.000000 4 C 2.830194 2.462248 1.380461 0.000000 5 C 2.455814 2.845388 2.411515 1.409149 0.000000 6 C 1.426301 2.452036 2.769037 2.407968 1.379884 7 C 1.417748 2.521422 3.779119 4.242842 3.702890 8 C 2.565048 1.433525 2.408016 3.707143 4.270107 9 H 3.421440 2.166247 1.091190 2.139226 3.400177 10 H 3.919008 3.446920 2.149252 1.089001 2.167473 11 H 3.442554 3.933807 3.396536 2.168242 1.088599 12 H 2.165130 3.431004 3.859827 3.399781 2.142465 13 H 2.194711 3.086682 4.397629 4.942945 4.446996 14 H 3.207758 2.192699 3.063929 4.350011 4.935202 15 H 3.317824 2.142709 2.743385 4.065465 4.784334 16 H 2.161058 3.258603 4.447791 4.825095 4.171666 17 S 3.466713 3.240957 4.563140 5.679268 5.808528 18 O 4.229666 4.004736 5.309795 6.447146 6.586139 19 O 4.294469 4.048786 5.231580 6.327777 6.484495 6 7 8 9 10 6 C 0.000000 7 C 2.413306 0.000000 8 C 3.820518 3.115823 0.000000 9 H 3.860200 4.673573 2.561106 0.000000 10 H 3.393497 5.331362 4.557011 2.469877 0.000000 11 H 2.149931 4.563168 5.357769 4.296471 2.493791 12 H 1.090822 2.582601 4.715871 4.950977 4.297951 13 H 3.187046 1.071414 3.420116 5.215686 6.017393 14 H 4.476050 3.595518 1.077947 3.072115 5.144722 15 H 4.472219 3.876911 1.082795 2.612289 4.791573 16 H 2.864143 1.075050 3.790389 5.344161 5.895218 17 S 4.868612 2.933834 2.364150 4.890791 6.658066 18 O 5.631377 3.608735 3.053086 5.573634 7.409978 19 O 5.592603 3.782541 3.181293 5.481094 7.259775 11 12 13 14 15 11 H 0.000000 12 H 2.477584 0.000000 13 H 5.287536 3.274284 0.000000 14 H 6.006255 5.330399 3.585665 0.000000 15 H 5.848840 5.392506 4.307140 1.839090 0.000000 16 H 4.933613 2.793486 1.832721 4.399974 4.346971 17 S 6.851551 5.383394 2.902394 2.519044 2.672424 18 O 7.622230 6.103115 3.142332 2.665862 3.561305 19 O 7.499468 6.077364 3.988926 3.578997 3.013558 16 17 18 19 16 H 0.000000 17 S 3.211758 0.000000 18 O 4.081555 1.420258 0.000000 19 O 3.695083 1.417883 2.571862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015519 0.808470 -0.110287 2 6 0 -0.818503 -0.600738 -0.159412 3 6 0 -1.971343 -1.433182 -0.033405 4 6 0 -3.247569 -0.920574 0.085556 5 6 0 -3.436262 0.475031 0.134340 6 6 0 -2.339741 1.309583 0.061920 7 6 0 0.018717 1.777584 -0.144708 8 6 0 0.424359 -1.310150 -0.243211 9 1 0 -1.828599 -2.514609 -0.062314 10 1 0 -4.108377 -1.585598 0.137291 11 1 0 -4.440984 0.884399 0.223786 12 1 0 -2.477471 2.390776 0.106031 13 1 0 0.569202 2.014406 -1.032857 14 1 0 0.859893 -1.555629 -1.198209 15 1 0 0.646563 -1.979135 0.578695 16 1 0 0.242802 2.346044 0.739809 17 16 0 2.353897 0.016263 0.083467 18 8 0 3.002073 0.031053 -1.180171 19 8 0 2.896652 -0.143179 1.383615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3075829 0.5240254 0.4737909 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 325.7735570743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011055 0.000399 -0.005321 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.808790438783E-01 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0024 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 0.013318433 0.011285845 -0.006223829 2 6 0.012480549 -0.010966662 -0.007845714 3 6 -0.010291049 -0.001230325 0.009300977 4 6 0.005327892 -0.009156162 -0.000009829 5 6 0.004434179 0.009998759 -0.000113814 6 6 -0.011379686 0.000188633 0.009389567 7 6 0.012056783 -0.023609503 0.003520542 8 6 0.014315183 0.018809971 0.003734153 9 1 0.000078734 -0.000106531 -0.000283553 10 1 -0.000222486 0.000029370 -0.000637507 11 1 -0.000191890 -0.000081233 -0.000537969 12 1 0.000123438 0.000118986 -0.000255097 13 1 0.004620159 -0.006324901 0.001045468 14 1 0.002032629 0.004597115 -0.000587957 15 1 -0.003795366 -0.006942529 -0.003792098 16 1 -0.006232611 0.009608726 -0.003801921 17 16 -0.037881308 0.005379625 -0.003376668 18 8 0.001331538 -0.000367157 -0.000278347 19 8 -0.000125121 -0.001232027 0.000753595 ------------------------------------------------------------------- Cartesian Forces: Max 0.037881308 RMS 0.008789440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021667921 RMS 0.004062852 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06702 -0.01176 0.00368 0.00423 0.00889 Eigenvalues --- 0.01058 0.01142 0.01240 0.01744 0.02178 Eigenvalues --- 0.02198 0.02644 0.02679 0.02780 0.02948 Eigenvalues --- 0.03373 0.03444 0.03536 0.04131 0.04419 Eigenvalues --- 0.04866 0.04974 0.05121 0.06150 0.08656 Eigenvalues --- 0.10578 0.10905 0.11256 0.11266 0.12876 Eigenvalues --- 0.15033 0.15288 0.16437 0.22801 0.25710 Eigenvalues --- 0.25777 0.26207 0.26488 0.27031 0.27151 Eigenvalues --- 0.27769 0.28122 0.38796 0.39942 0.47184 Eigenvalues --- 0.50039 0.51307 0.52515 0.53414 0.54320 Eigenvalues --- 0.68157 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.61384 -0.58179 0.21504 0.19503 -0.16682 A31 A23 D19 A29 D45 1 0.15889 0.15605 -0.14570 0.12264 -0.07578 RFO step: Lambda0=4.503212885D-03 Lambda=-3.74625911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.07903057 RMS(Int)= 0.00768832 Iteration 2 RMS(Cart)= 0.00764749 RMS(Int)= 0.00095903 Iteration 3 RMS(Cart)= 0.00009879 RMS(Int)= 0.00095424 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00095424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69052 0.00640 0.00000 0.00772 0.00740 2.69792 R2 2.69532 0.00755 0.00000 0.04991 0.04986 2.74518 R3 2.67916 -0.00959 0.00000 -0.04403 -0.04416 2.63500 R4 2.69767 0.00681 0.00000 0.04610 0.04606 2.74372 R5 2.70897 -0.00968 0.00000 -0.04827 -0.04841 2.66056 R6 2.60869 -0.00464 0.00000 -0.04041 -0.04036 2.56833 R7 2.06205 0.00011 0.00000 0.00037 0.00037 2.06242 R8 2.66291 0.00802 0.00000 0.04632 0.04642 2.70932 R9 2.05791 0.00014 0.00000 0.00091 0.00091 2.05882 R10 2.60760 -0.00506 0.00000 -0.04190 -0.04185 2.56576 R11 2.05715 0.00011 0.00000 0.00070 0.00070 2.05785 R12 2.06136 0.00011 0.00000 0.00034 0.00034 2.06170 R13 2.02468 0.00069 0.00000 0.00959 0.00959 2.03427 R14 2.03155 0.00068 0.00000 0.01191 0.01191 2.04346 R15 5.54414 -0.02167 0.00000 -0.11897 -0.11882 5.42532 R16 2.03703 0.00000 0.00000 0.00148 0.00148 2.03850 R17 2.04619 0.00068 0.00000 0.00834 0.00834 2.05453 R18 4.46760 -0.02161 0.00000 -0.06043 -0.06031 4.40728 R19 2.68390 0.00089 0.00000 0.00463 0.00463 2.68853 R20 2.67941 0.00079 0.00000 0.00129 0.00129 2.68070 A1 2.07189 -0.00098 0.00000 -0.00712 -0.00702 2.06487 A2 2.18314 -0.00054 0.00000 -0.00011 -0.00152 2.18162 A3 2.02646 0.00147 0.00000 0.00510 0.00574 2.03219 A4 2.05147 -0.00069 0.00000 -0.00453 -0.00448 2.04698 A5 2.22914 -0.00148 0.00000 -0.01180 -0.01322 2.21591 A6 2.00066 0.00212 0.00000 0.01389 0.01448 2.01514 A7 2.13846 -0.00053 0.00000 0.00024 -0.00004 2.13842 A8 2.06001 0.00015 0.00000 -0.01577 -0.01573 2.04428 A9 2.08430 0.00036 0.00000 0.01493 0.01497 2.09927 A10 2.08810 0.00135 0.00000 0.00450 0.00443 2.09253 A11 2.10378 -0.00054 0.00000 0.01231 0.01235 2.11612 A12 2.09129 -0.00080 0.00000 -0.01683 -0.01680 2.07450 A13 2.08376 0.00127 0.00000 0.00410 0.00403 2.08779 A14 2.09309 -0.00078 0.00000 -0.01702 -0.01698 2.07611 A15 2.10633 -0.00049 0.00000 0.01291 0.01295 2.11927 A16 2.13131 -0.00046 0.00000 0.00114 0.00089 2.13221 A17 2.06048 0.00005 0.00000 -0.01641 -0.01635 2.04413 A18 2.09094 0.00039 0.00000 0.01481 0.01487 2.10581 A19 2.14841 0.00059 0.00000 0.02041 0.01765 2.16606 A20 2.08694 -0.00094 0.00000 -0.01659 -0.01907 2.06787 A21 1.73998 -0.00137 0.00000 -0.00481 -0.00520 1.73478 A22 2.04661 0.00025 0.00000 -0.00475 0.00039 2.04700 A23 1.35740 -0.00251 0.00000 -0.11244 -0.11098 1.24642 A24 1.65846 0.00591 0.00000 0.13882 0.13878 1.79724 A25 2.11156 0.00041 0.00000 0.03222 0.03134 2.14289 A26 2.02561 -0.00109 0.00000 -0.01737 -0.01731 2.00830 A27 2.00632 -0.00107 0.00000 -0.01562 -0.01641 1.98991 A28 2.03630 -0.00023 0.00000 -0.01056 -0.00948 2.02682 A29 1.49113 -0.00034 0.00000 -0.05626 -0.05556 1.43558 A30 1.64513 0.00340 0.00000 0.06342 0.06410 1.70922 A31 1.24132 0.00389 0.00000 0.00940 0.00793 1.24926 A32 1.86273 -0.00164 0.00000 -0.05314 -0.05322 1.80951 A33 2.03031 0.00103 0.00000 0.05679 0.05662 2.08693 A34 1.82904 -0.00165 0.00000 -0.04841 -0.04861 1.78043 A35 1.95631 -0.00033 0.00000 0.02664 0.02609 1.98240 A36 2.26832 0.00023 0.00000 0.00440 0.00467 2.27298 D1 0.00123 -0.00034 0.00000 -0.00846 -0.00844 -0.00721 D2 -3.06974 0.00070 0.00000 0.03567 0.03539 -3.03435 D3 3.07767 -0.00130 0.00000 -0.04910 -0.04903 3.02864 D4 0.00670 -0.00025 0.00000 -0.00497 -0.00520 0.00150 D5 -0.04091 -0.00041 0.00000 -0.01804 -0.01804 -0.05895 D6 3.13327 0.00001 0.00000 -0.00188 -0.00201 3.13126 D7 -3.12314 0.00053 0.00000 0.01914 0.01931 -3.10383 D8 0.05104 0.00095 0.00000 0.03529 0.03533 0.08637 D9 1.28272 -0.00501 0.00000 -0.19662 -0.19688 1.08583 D10 -1.91363 -0.00708 0.00000 -0.21750 -0.21645 -2.13007 D11 -0.14244 -0.00118 0.00000 -0.06065 -0.06070 -0.20314 D12 -1.92251 -0.00602 0.00000 -0.23672 -0.23721 -2.15972 D13 1.16433 -0.00809 0.00000 -0.25760 -0.25678 0.90756 D14 2.93552 -0.00220 0.00000 -0.10075 -0.10103 2.83450 D15 0.03927 0.00088 0.00000 0.03004 0.03008 0.06935 D16 -3.13360 0.00018 0.00000 0.00817 0.00842 -3.12518 D17 3.11941 -0.00016 0.00000 -0.00928 -0.00972 3.10970 D18 -0.05345 -0.00086 0.00000 -0.03116 -0.03138 -0.08483 D19 -1.56627 0.00308 0.00000 0.15279 0.15316 -1.41310 D20 2.07768 0.00509 0.00000 0.14740 0.14694 2.22462 D21 0.18250 0.00213 0.00000 0.08736 0.08677 0.26927 D22 1.64421 0.00419 0.00000 0.19643 0.19694 1.84115 D23 -0.99503 0.00620 0.00000 0.19104 0.19071 -0.80432 D24 -2.89021 0.00324 0.00000 0.13100 0.13054 -2.75967 D25 -0.04071 -0.00072 0.00000 -0.02524 -0.02540 -0.06611 D26 3.09599 -0.00088 0.00000 -0.02946 -0.02959 3.06639 D27 3.13258 -0.00001 0.00000 -0.00253 -0.00253 3.13005 D28 -0.01392 -0.00016 0.00000 -0.00675 -0.00673 -0.02064 D29 0.00029 -0.00010 0.00000 -0.00231 -0.00230 -0.00201 D30 3.13701 -0.00009 0.00000 -0.00331 -0.00324 3.13376 D31 -3.13644 0.00006 0.00000 0.00179 0.00171 -3.13473 D32 0.00028 0.00006 0.00000 0.00080 0.00077 0.00105 D33 0.04053 0.00068 0.00000 0.02403 0.02415 0.06469 D34 -3.13420 0.00025 0.00000 0.00702 0.00700 -3.12720 D35 -3.09615 0.00068 0.00000 0.02511 0.02521 -3.07094 D36 0.01231 0.00025 0.00000 0.00811 0.00805 0.02036 D37 0.15813 0.00188 0.00000 0.07144 0.07183 0.22996 D38 1.90896 0.00151 0.00000 0.03679 0.03698 1.94595 D39 -1.69043 0.00085 0.00000 0.04943 0.04926 -1.64117 D40 -1.97100 0.00123 0.00000 0.05722 0.05499 -1.91601 D41 -0.22017 0.00087 0.00000 0.02258 0.02015 -0.20002 D42 2.46363 0.00021 0.00000 0.03521 0.03242 2.49604 D43 2.27300 0.00212 0.00000 0.08837 0.09123 2.36422 D44 -2.25936 0.00176 0.00000 0.05373 0.05638 -2.20297 D45 0.42444 0.00110 0.00000 0.06636 0.06866 0.49309 D46 -0.16568 -0.00210 0.00000 -0.07781 -0.07824 -0.24392 D47 -1.96268 -0.00156 0.00000 -0.03657 -0.03702 -1.99971 D48 1.78098 0.00027 0.00000 -0.01809 -0.01827 1.76271 D49 1.96661 -0.00203 0.00000 -0.07290 -0.07222 1.89439 D50 0.16961 -0.00149 0.00000 -0.03166 -0.03100 0.13861 D51 -2.36991 0.00034 0.00000 -0.01318 -0.01225 -2.38216 D52 -2.28394 -0.00244 0.00000 -0.08925 -0.08982 -2.37375 D53 2.20225 -0.00191 0.00000 -0.04801 -0.04860 2.15365 D54 -0.33727 -0.00008 0.00000 -0.02953 -0.02985 -0.36712 Item Value Threshold Converged? Maximum Force 0.021668 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.268303 0.001800 NO RMS Displacement 0.083121 0.001200 NO Predicted change in Energy=-2.301450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895450 0.815377 -0.163795 2 6 0 -0.809940 -0.609737 -0.163803 3 6 0 -2.042099 -1.350417 0.039277 4 6 0 -3.252109 -0.740713 0.145540 5 6 0 -3.334043 0.690640 0.138800 6 6 0 -2.198876 1.427296 0.028376 7 6 0 0.195687 1.682021 -0.215270 8 6 0 0.362640 -1.387464 -0.212817 9 1 0 -1.971386 -2.439404 0.054558 10 1 0 -4.171319 -1.319669 0.228206 11 1 0 -4.312056 1.163040 0.217402 12 1 0 -2.240395 2.517489 0.034910 13 1 0 0.890590 1.729546 -1.036053 14 1 0 0.888679 -1.593683 -1.131736 15 1 0 0.449758 -2.139177 0.567800 16 1 0 0.322269 2.399746 0.583586 17 16 0 2.310901 -0.198432 0.266552 18 8 0 3.003217 -0.251456 -0.975217 19 8 0 2.784977 -0.395173 1.589003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427678 0.000000 3 C 2.459005 1.451917 0.000000 4 C 2.840941 2.465164 1.359101 0.000000 5 C 2.460459 2.855458 2.417630 1.433711 0.000000 6 C 1.452686 2.472970 2.782155 2.413149 1.357740 7 C 1.394382 2.503216 3.777322 4.229317 3.683367 8 C 2.537262 1.407908 2.418200 3.689595 4.255304 9 H 3.434955 2.178145 1.091387 2.129338 3.414836 10 H 3.929810 3.457823 2.137807 1.089482 2.179534 11 H 3.455341 3.943713 3.391445 2.180121 1.088968 12 H 2.178427 3.444594 3.872988 3.413456 2.131721 13 H 2.187801 3.020740 4.386703 4.965913 4.506343 14 H 3.150174 2.188687 3.165424 4.416459 4.966263 15 H 3.327794 2.112172 2.666614 3.979677 4.744371 16 H 2.133458 3.301133 4.466568 4.778132 4.060480 17 S 3.390235 3.177110 4.508584 5.590688 5.715957 18 O 4.122637 3.914961 5.262330 6.373740 6.503033 19 O 4.252443 4.005221 5.158953 6.216863 6.381573 6 7 8 9 10 6 C 0.000000 7 C 2.420368 0.000000 8 C 3.813452 3.074023 0.000000 9 H 3.873475 4.664242 2.574051 0.000000 10 H 3.387666 5.317664 4.555862 2.474604 0.000000 11 H 2.138011 4.558102 5.342559 4.299169 2.486719 12 H 1.091002 2.587487 4.699554 4.964225 4.299955 13 H 3.281641 1.076491 3.266833 5.173053 6.043094 14 H 4.472714 3.471366 1.078728 3.209752 5.246723 15 H 4.475039 3.908876 1.087211 2.493089 4.705451 16 H 2.758639 1.081353 3.870251 5.381272 5.844029 17 S 4.799773 2.870956 2.332234 4.837859 6.578588 18 O 5.557624 3.492574 2.973956 5.531204 7.352772 19 O 5.531342 3.778168 3.177879 5.399665 7.148182 11 12 13 14 15 11 H 0.000000 12 H 2.481857 0.000000 13 H 5.381412 3.401599 0.000000 14 H 6.038819 5.296593 3.324606 0.000000 15 H 5.805368 5.404205 4.211140 1.838107 0.000000 16 H 4.810457 2.623386 1.842658 4.382993 4.540741 17 S 6.761626 5.305109 2.726016 2.434060 2.705752 18 O 7.545618 6.015220 2.896768 2.509450 3.530516 19 O 7.394403 6.012750 3.872215 3.526300 3.088309 16 17 18 19 16 H 0.000000 17 S 3.287202 0.000000 18 O 4.079978 1.422709 0.000000 19 O 3.858414 1.418566 2.577500 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 -0.977920 0.811441 -0.164074 2 6 0 -0.788626 -0.601439 -0.242820 3 6 0 -1.956749 -1.441343 -0.047597 4 6 0 -3.204301 -0.929773 0.122890 5 6 0 -3.390690 0.489934 0.195142 6 6 0 -2.316175 1.313824 0.094733 7 6 0 0.044985 1.758462 -0.197508 8 6 0 0.435603 -1.286082 -0.364200 9 1 0 -1.806287 -2.521369 -0.092651 10 1 0 -4.075883 -1.579092 0.198400 11 1 0 -4.397776 0.883475 0.324572 12 1 0 -2.436966 2.396101 0.160864 13 1 0 0.709561 1.899912 -1.032471 14 1 0 0.947418 -1.404848 -1.306322 15 1 0 0.600813 -2.068492 0.372392 16 1 0 0.142795 2.441442 0.635136 17 16 0 2.305384 0.018462 0.127124 18 8 0 2.962060 0.081307 -1.133403 19 8 0 2.832118 -0.210390 1.424239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844289 0.5382920 0.4867021 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 327.0823098594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010029 0.001587 0.000535 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.601067566146E-01 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0018 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 0.011764380 0.018734172 -0.006617386 2 6 0.009907011 -0.015634903 -0.007542358 3 6 -0.001364816 -0.002431348 0.009517963 4 6 -0.001001588 -0.003224202 0.000131060 5 6 -0.001392980 0.003013115 0.000324005 6 6 -0.001911508 0.002410197 0.009204358 7 6 0.002242236 -0.017396229 0.003135771 8 6 -0.000162575 0.008581144 0.003030474 9 1 0.000317510 -0.000122403 -0.000097344 10 1 -0.000385692 0.000362110 -0.000292381 11 1 -0.000366575 -0.000403195 -0.000209277 12 1 0.000369337 0.000148179 -0.000233170 13 1 0.004847083 -0.006971422 0.005136996 14 1 0.003386020 0.005858330 -0.000237465 15 1 -0.002010968 -0.008144894 -0.006450244 16 1 -0.004563118 0.009640898 -0.008808358 17 16 -0.021119524 0.006305620 -0.000466328 18 8 0.001997035 0.000435950 0.000179902 19 8 -0.000551267 -0.001161121 0.000293784 ------------------------------------------------------------------- Cartesian Forces: Max 0.021119524 RMS 0.006607739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013633445 RMS 0.003424844 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06871 -0.00475 0.00417 0.00862 0.00891 Eigenvalues --- 0.01087 0.01153 0.01243 0.01743 0.02172 Eigenvalues --- 0.02197 0.02643 0.02671 0.02777 0.02954 Eigenvalues --- 0.03368 0.03466 0.03550 0.04134 0.04405 Eigenvalues --- 0.04846 0.04999 0.05114 0.06170 0.08649 Eigenvalues --- 0.10495 0.10905 0.11224 0.11265 0.12597 Eigenvalues --- 0.15020 0.15295 0.16347 0.23062 0.25710 Eigenvalues --- 0.25775 0.26202 0.26488 0.27040 0.27154 Eigenvalues --- 0.27768 0.28121 0.39062 0.39705 0.47143 Eigenvalues --- 0.50039 0.51307 0.52428 0.53416 0.54299 Eigenvalues --- 0.68320 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.59361 -0.57789 0.22806 0.20661 -0.17865 A31 A23 D19 A29 D13 1 0.15808 0.15777 -0.15658 0.11987 0.08596 RFO step: Lambda0=1.292017221D-04 Lambda=-3.06782396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.06740140 RMS(Int)= 0.00551692 Iteration 2 RMS(Cart)= 0.00720878 RMS(Int)= 0.00061070 Iteration 3 RMS(Cart)= 0.00001536 RMS(Int)= 0.00061059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69792 0.01271 0.00000 0.03486 0.03447 2.73239 R2 2.74518 0.00422 0.00000 0.01211 0.01205 2.75723 R3 2.63500 -0.01074 0.00000 -0.02930 -0.02948 2.60552 R4 2.74372 0.00400 0.00000 0.00929 0.00926 2.75299 R5 2.66056 -0.00814 0.00000 -0.03194 -0.03209 2.62847 R6 2.56833 0.00219 0.00000 -0.00055 -0.00047 2.56786 R7 2.06242 0.00014 0.00000 -0.00006 -0.00006 2.06236 R8 2.70932 0.00455 0.00000 0.01031 0.01041 2.71973 R9 2.05882 0.00011 0.00000 -0.00009 -0.00009 2.05873 R10 2.56576 0.00233 0.00000 -0.00038 -0.00036 2.56540 R11 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R12 2.06170 0.00013 0.00000 0.00003 0.00003 2.06172 R13 2.03427 -0.00110 0.00000 0.00273 0.00273 2.03700 R14 2.04346 -0.00064 0.00000 0.00599 0.00599 2.04945 R15 5.42532 -0.01363 0.00000 -0.24673 -0.24636 5.17896 R16 2.03850 0.00073 0.00000 0.00377 0.00377 2.04227 R17 2.05453 0.00084 0.00000 0.00435 0.00435 2.05888 R18 4.40728 -0.00827 0.00000 -0.00683 -0.00688 4.40040 R19 2.68853 0.00080 0.00000 0.00440 0.00440 2.69293 R20 2.68070 0.00025 0.00000 0.00136 0.00136 2.68206 A1 2.06487 -0.00123 0.00000 -0.00852 -0.00827 2.05660 A2 2.18162 0.00102 0.00000 0.00341 0.00250 2.18412 A3 2.03219 0.00011 0.00000 0.00306 0.00344 2.03563 A4 2.04698 -0.00062 0.00000 -0.00109 -0.00109 2.04589 A5 2.21591 -0.00049 0.00000 -0.01436 -0.01529 2.20062 A6 2.01514 0.00102 0.00000 0.01380 0.01461 2.02975 A7 2.13842 -0.00036 0.00000 0.00046 0.00030 2.13872 A8 2.04428 -0.00016 0.00000 -0.00334 -0.00326 2.04102 A9 2.09927 0.00051 0.00000 0.00258 0.00263 2.10190 A10 2.09253 0.00117 0.00000 0.00223 0.00225 2.09478 A11 2.11612 -0.00007 0.00000 0.00257 0.00256 2.11868 A12 2.07450 -0.00110 0.00000 -0.00480 -0.00481 2.06969 A13 2.08779 0.00119 0.00000 0.00306 0.00301 2.09080 A14 2.07611 -0.00112 0.00000 -0.00522 -0.00520 2.07091 A15 2.11927 -0.00007 0.00000 0.00218 0.00220 2.12147 A16 2.13221 -0.00020 0.00000 0.00296 0.00281 2.13502 A17 2.04413 -0.00033 0.00000 -0.00426 -0.00419 2.03994 A18 2.10581 0.00053 0.00000 0.00125 0.00135 2.10716 A19 2.16606 0.00096 0.00000 0.01968 0.01919 2.18525 A20 2.06787 -0.00044 0.00000 -0.01156 -0.01352 2.05435 A21 1.73478 -0.00178 0.00000 0.00490 0.00364 1.73842 A22 2.04700 -0.00059 0.00000 -0.01169 -0.01051 2.03649 A23 1.24642 -0.00286 0.00000 -0.04479 -0.04317 1.20324 A24 1.79724 0.00588 0.00000 0.09312 0.09295 1.89019 A25 2.14289 0.00047 0.00000 0.01435 0.01360 2.15649 A26 2.00830 0.00056 0.00000 0.01154 0.01218 2.02048 A27 1.98991 -0.00411 0.00000 -0.06031 -0.06040 1.92951 A28 2.02682 -0.00108 0.00000 -0.01740 -0.01742 2.00940 A29 1.43558 0.00048 0.00000 -0.00832 -0.00903 1.42654 A30 1.70922 0.00376 0.00000 0.05058 0.05207 1.76129 A31 1.24926 0.00412 0.00000 0.03840 0.03751 1.28677 A32 1.80951 -0.00215 0.00000 -0.03873 -0.03876 1.77075 A33 2.08693 0.00139 0.00000 0.03206 0.03186 2.11879 A34 1.78043 -0.00147 0.00000 -0.01995 -0.01968 1.76075 A35 1.98240 -0.00022 0.00000 0.01280 0.01222 1.99462 A36 2.27298 0.00003 0.00000 -0.00548 -0.00542 2.26757 D1 -0.00721 -0.00048 0.00000 -0.00873 -0.00921 -0.01642 D2 -3.03435 0.00051 0.00000 0.00851 0.00773 -3.02662 D3 3.02864 -0.00166 0.00000 -0.03253 -0.03344 2.99519 D4 0.00150 -0.00068 0.00000 -0.01529 -0.01651 -0.01500 D5 -0.05895 -0.00009 0.00000 -0.00123 -0.00099 -0.05993 D6 3.13126 -0.00003 0.00000 -0.00020 -0.00019 3.13107 D7 -3.10383 0.00093 0.00000 0.02043 0.02116 -3.08268 D8 0.08637 0.00099 0.00000 0.02147 0.02195 0.10832 D9 1.08583 -0.00654 0.00000 -0.09945 -0.09973 0.98611 D10 -2.13007 -0.00764 0.00000 -0.15851 -0.15781 -2.28788 D11 -0.20314 -0.00189 0.00000 -0.04810 -0.04881 -0.25194 D12 -2.15972 -0.00778 0.00000 -0.12349 -0.12434 -2.28406 D13 0.90756 -0.00888 0.00000 -0.18254 -0.18242 0.72514 D14 2.83450 -0.00313 0.00000 -0.07213 -0.07342 2.76107 D15 0.06935 0.00077 0.00000 0.01371 0.01412 0.08347 D16 -3.12518 0.00033 0.00000 0.00728 0.00747 -3.11771 D17 3.10970 -0.00018 0.00000 -0.00330 -0.00301 3.10669 D18 -0.08483 -0.00062 0.00000 -0.00972 -0.00966 -0.09449 D19 -1.41310 0.00500 0.00000 0.11382 0.11367 -1.29943 D20 2.22462 0.00542 0.00000 0.10015 0.09960 2.32421 D21 0.26927 0.00299 0.00000 0.06840 0.06662 0.33589 D22 1.84115 0.00606 0.00000 0.13160 0.13134 1.97249 D23 -0.80432 0.00648 0.00000 0.11793 0.11726 -0.68705 D24 -2.75967 0.00405 0.00000 0.08618 0.08428 -2.67538 D25 -0.06611 -0.00056 0.00000 -0.00847 -0.00857 -0.07467 D26 3.06639 -0.00056 0.00000 -0.00735 -0.00751 3.05888 D27 3.13005 -0.00008 0.00000 -0.00167 -0.00151 3.12853 D28 -0.02064 -0.00008 0.00000 -0.00055 -0.00046 -0.02110 D29 -0.00201 -0.00012 0.00000 -0.00229 -0.00249 -0.00450 D30 3.13376 0.00005 0.00000 0.00123 0.00121 3.13498 D31 -3.13473 -0.00012 0.00000 -0.00343 -0.00355 -3.13828 D32 0.00105 0.00005 0.00000 0.00010 0.00015 0.00120 D33 0.06469 0.00048 0.00000 0.00733 0.00743 0.07212 D34 -3.12720 0.00039 0.00000 0.00611 0.00645 -3.12075 D35 -3.07094 0.00031 0.00000 0.00374 0.00364 -3.06730 D36 0.02036 0.00021 0.00000 0.00253 0.00266 0.02302 D37 0.22996 0.00270 0.00000 0.05925 0.06012 0.29008 D38 1.94595 0.00259 0.00000 0.05709 0.05693 2.00288 D39 -1.64117 0.00117 0.00000 0.03106 0.03079 -1.61038 D40 -1.91601 0.00111 0.00000 0.03898 0.03922 -1.87679 D41 -0.20002 0.00099 0.00000 0.03683 0.03603 -0.16399 D42 2.49604 -0.00042 0.00000 0.01079 0.00988 2.50593 D43 2.36422 0.00356 0.00000 0.08038 0.08215 2.44637 D44 -2.20297 0.00345 0.00000 0.07822 0.07896 -2.12401 D45 0.49309 0.00203 0.00000 0.05219 0.05282 0.54591 D46 -0.24392 -0.00275 0.00000 -0.06404 -0.06483 -0.30876 D47 -1.99971 -0.00154 0.00000 -0.03467 -0.03505 -2.03475 D48 1.76271 0.00016 0.00000 -0.01824 -0.01851 1.74420 D49 1.89439 -0.00252 0.00000 -0.05930 -0.05943 1.83496 D50 0.13861 -0.00131 0.00000 -0.02993 -0.02965 0.10896 D51 -2.38216 0.00039 0.00000 -0.01349 -0.01311 -2.39527 D52 -2.37375 -0.00390 0.00000 -0.08195 -0.08228 -2.45604 D53 2.15365 -0.00269 0.00000 -0.05258 -0.05250 2.10115 D54 -0.36712 -0.00098 0.00000 -0.03614 -0.03597 -0.40309 Item Value Threshold Converged? Maximum Force 0.013633 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.243281 0.001800 NO RMS Displacement 0.070441 0.001200 NO Predicted change in Energy=-1.642117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865835 0.800702 -0.197662 2 6 0 -0.801110 -0.643765 -0.200862 3 6 0 -2.040906 -1.366921 0.048679 4 6 0 -3.238617 -0.739411 0.183602 5 6 0 -3.303542 0.698303 0.172923 6 6 0 -2.164763 1.423941 0.033030 7 6 0 0.223662 1.644046 -0.250678 8 6 0 0.356208 -1.411833 -0.274118 9 1 0 -1.982479 -2.456540 0.068052 10 1 0 -4.164881 -1.302213 0.293855 11 1 0 -4.275714 1.177902 0.276453 12 1 0 -2.193927 2.514529 0.042299 13 1 0 0.975996 1.639593 -1.022636 14 1 0 0.931121 -1.541011 -1.180070 15 1 0 0.425866 -2.232541 0.439062 16 1 0 0.271775 2.451648 0.471575 17 16 0 2.216452 -0.146565 0.326655 18 8 0 2.952457 -0.154102 -0.893578 19 8 0 2.659281 -0.355932 1.658736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445920 0.000000 3 C 2.477915 1.456818 0.000000 4 C 2.854366 2.469494 1.358855 0.000000 5 C 2.467840 2.864093 2.423807 1.439219 0.000000 6 C 1.459061 2.487903 2.793653 2.419903 1.357549 7 C 1.378783 2.507333 3.779392 4.225736 3.676280 8 C 2.528743 1.390927 2.419167 3.685705 4.248092 9 H 3.453567 2.180390 1.091356 2.130673 3.421877 10 H 3.943038 3.463128 2.139058 1.089434 2.181420 11 H 3.463285 3.952110 3.394462 2.181807 1.088968 12 H 2.181424 3.460330 3.884470 3.420449 2.132366 13 H 2.185558 3.007847 4.391872 4.987749 4.542008 14 H 3.110915 2.182779 3.220726 4.459695 4.977699 15 H 3.357748 2.106936 2.643229 3.965240 4.750701 16 H 2.113683 3.344373 4.484283 4.752750 3.993282 17 S 3.266912 3.103412 4.437526 5.489054 5.586392 18 O 3.996912 3.848232 5.224218 6.311284 6.403245 19 O 4.148548 3.938941 5.070122 6.091656 6.234926 6 7 8 9 10 6 C 0.000000 7 C 2.415266 0.000000 8 C 3.806737 3.058842 0.000000 9 H 3.884918 4.667274 2.584172 0.000000 10 H 3.391227 5.313781 4.557944 2.479181 0.000000 11 H 2.139137 4.554069 5.335218 4.302503 2.482651 12 H 1.091017 2.586177 4.692507 4.975631 4.302960 13 H 3.320437 1.077936 3.202440 5.169186 6.067619 14 H 4.455002 3.392470 1.080722 3.299252 5.310247 15 H 4.499564 3.942658 1.089514 2.447028 4.686316 16 H 2.680526 1.084520 3.935692 5.416161 5.814376 17 S 4.663448 2.740586 2.328592 4.799363 6.485215 18 O 5.434589 3.330612 2.950615 5.529877 7.306481 19 O 5.392797 3.684834 3.186691 5.337486 7.023356 11 12 13 14 15 11 H 0.000000 12 H 2.485003 0.000000 13 H 5.429664 3.456589 0.000000 14 H 6.051866 5.263793 3.184815 0.000000 15 H 5.810544 5.436488 4.175240 1.831689 0.000000 16 H 4.726538 2.503581 1.840659 4.370811 4.686835 17 S 6.626082 5.158849 2.559234 2.422143 2.751387 18 O 7.442424 5.872199 2.672152 2.468075 3.532634 19 O 7.235849 5.865665 3.742368 3.528422 3.161868 16 17 18 19 16 H 0.000000 17 S 3.248612 0.000000 18 O 3.979904 1.425036 0.000000 19 O 3.871955 1.419285 2.577012 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 -0.915252 0.805375 -0.208630 2 6 0 -0.767392 -0.630142 -0.298690 3 6 0 -1.953630 -1.439015 -0.051946 4 6 0 -3.179972 -0.892797 0.158336 5 6 0 -3.328140 0.536765 0.234158 6 6 0 -2.238899 1.335865 0.100237 7 6 0 0.121135 1.713915 -0.247364 8 6 0 0.428973 -1.322348 -0.454383 9 1 0 -1.831732 -2.522544 -0.098456 10 1 0 -4.067651 -1.515244 0.265348 11 1 0 -4.322047 0.950820 0.397125 12 1 0 -2.330632 2.420484 0.174432 13 1 0 0.844335 1.798152 -1.042242 14 1 0 0.977565 -1.365413 -1.384519 15 1 0 0.571403 -2.176532 0.206770 16 1 0 0.148379 2.480713 0.519098 17 16 0 2.233385 0.015650 0.158969 18 8 0 2.924415 0.121244 -1.082827 19 8 0 2.734995 -0.242063 1.461406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549633 0.5586329 0.5041657 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 328.5977107895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002592 0.002331 0.004560 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.451599260729E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0013 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 0.004584314 0.005324430 -0.004818464 2 6 0.002596529 -0.003272103 -0.004736934 3 6 -0.003119971 0.000299563 0.008208493 4 6 0.001888191 -0.003013400 -0.000263684 5 6 0.001766120 0.003137874 0.000113384 6 6 -0.003808576 -0.000633940 0.007835145 7 6 0.004746462 -0.010810128 0.002507129 8 6 0.002382292 0.002996601 0.001815131 9 1 0.000206837 0.000042310 -0.000004627 10 1 -0.000166270 0.000316447 -0.000093215 11 1 -0.000169108 -0.000322061 -0.000074771 12 1 0.000110358 -0.000009233 -0.000343346 13 1 0.003063133 -0.004824596 0.004415018 14 1 0.003446353 0.005600723 0.000415354 15 1 -0.001038868 -0.006558525 -0.007074454 16 1 -0.001297999 0.007597499 -0.009206928 17 16 -0.016675129 0.003910676 0.000340992 18 8 0.002182337 0.000932246 0.000993743 19 8 -0.000697005 -0.000714381 -0.000027966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675129 RMS 0.004374382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010517494 RMS 0.002502447 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06868 0.00062 0.00425 0.00832 0.01051 Eigenvalues --- 0.01112 0.01234 0.01315 0.01743 0.02192 Eigenvalues --- 0.02202 0.02643 0.02699 0.02788 0.02957 Eigenvalues --- 0.03383 0.03488 0.03562 0.04156 0.04413 Eigenvalues --- 0.04851 0.05023 0.05139 0.06187 0.08712 Eigenvalues --- 0.10454 0.10905 0.11192 0.11263 0.12378 Eigenvalues --- 0.15012 0.15299 0.16289 0.23132 0.25712 Eigenvalues --- 0.25775 0.26198 0.26488 0.27085 0.27146 Eigenvalues --- 0.27775 0.28120 0.39282 0.39522 0.47184 Eigenvalues --- 0.50039 0.51312 0.52361 0.53471 0.54289 Eigenvalues --- 0.68413 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 D22 1 -0.60025 -0.57487 0.22571 0.20572 -0.17724 A31 D19 A23 A29 D45 1 0.16563 -0.15705 0.15267 0.11633 -0.08841 RFO step: Lambda0=8.792991367D-05 Lambda=-2.20459624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.08892375 RMS(Int)= 0.00583024 Iteration 2 RMS(Cart)= 0.00730707 RMS(Int)= 0.00088197 Iteration 3 RMS(Cart)= 0.00002013 RMS(Int)= 0.00088182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73239 0.00373 0.00000 0.01083 0.00986 2.74225 R2 2.75723 0.00305 0.00000 0.02671 0.02652 2.78375 R3 2.60552 -0.00261 0.00000 -0.01928 -0.01970 2.58582 R4 2.75299 0.00251 0.00000 0.02270 0.02258 2.77557 R5 2.62847 -0.00114 0.00000 -0.01778 -0.01809 2.61039 R6 2.56786 -0.00179 0.00000 -0.01855 -0.01833 2.54954 R7 2.06236 -0.00003 0.00000 0.00002 0.00002 2.06238 R8 2.71973 0.00211 0.00000 0.02228 0.02261 2.74234 R9 2.05873 -0.00003 0.00000 0.00007 0.00007 2.05880 R10 2.56540 -0.00175 0.00000 -0.01875 -0.01865 2.54675 R11 2.05785 0.00000 0.00000 0.00045 0.00045 2.05830 R12 2.06172 -0.00002 0.00000 0.00019 0.00019 2.06191 R13 2.03700 -0.00100 0.00000 -0.00181 -0.00181 2.03519 R14 2.04945 -0.00053 0.00000 0.00391 0.00391 2.05336 R15 5.17896 -0.01052 0.00000 -0.23346 -0.23267 4.94629 R16 2.04227 0.00082 0.00000 0.00532 0.00532 2.04759 R17 2.05888 0.00024 0.00000 0.00282 0.00282 2.06171 R18 4.40040 -0.00606 0.00000 -0.04038 -0.04044 4.35996 R19 2.69293 0.00027 0.00000 0.00498 0.00498 2.69791 R20 2.68206 -0.00014 0.00000 0.00137 0.00137 2.68343 A1 2.05660 -0.00101 0.00000 -0.00863 -0.00804 2.04856 A2 2.18412 0.00064 0.00000 0.00553 0.00318 2.18730 A3 2.03563 0.00027 0.00000 0.00109 0.00262 2.03825 A4 2.04589 -0.00032 0.00000 0.00099 0.00114 2.04703 A5 2.20062 -0.00012 0.00000 -0.00770 -0.01004 2.19059 A6 2.02975 0.00037 0.00000 0.00534 0.00747 2.03722 A7 2.13872 -0.00002 0.00000 -0.00041 -0.00082 2.13791 A8 2.04102 -0.00021 0.00000 -0.00731 -0.00710 2.03391 A9 2.10190 0.00022 0.00000 0.00767 0.00785 2.10974 A10 2.09478 0.00057 0.00000 0.00176 0.00187 2.09665 A11 2.11868 0.00008 0.00000 0.00806 0.00801 2.12669 A12 2.06969 -0.00064 0.00000 -0.00981 -0.00986 2.05983 A13 2.09080 0.00065 0.00000 0.00343 0.00340 2.09420 A14 2.07091 -0.00069 0.00000 -0.01067 -0.01066 2.06025 A15 2.12147 0.00004 0.00000 0.00725 0.00726 2.12874 A16 2.13502 0.00010 0.00000 0.00268 0.00221 2.13723 A17 2.03994 -0.00023 0.00000 -0.00839 -0.00817 2.03177 A18 2.10716 0.00013 0.00000 0.00580 0.00606 2.11322 A19 2.18525 0.00094 0.00000 0.02856 0.02795 2.21320 A20 2.05435 0.00017 0.00000 -0.00159 -0.00166 2.05268 A21 1.73842 -0.00194 0.00000 -0.02042 -0.02270 1.71572 A22 2.03649 -0.00120 0.00000 -0.03238 -0.03244 2.00405 A23 1.20324 -0.00107 0.00000 -0.01043 -0.00797 1.19527 A24 1.89019 0.00397 0.00000 0.07886 0.07919 1.96938 A25 2.15649 0.00070 0.00000 0.01725 0.01649 2.17299 A26 2.02048 0.00065 0.00000 0.01365 0.01488 2.03536 A27 1.92951 -0.00380 0.00000 -0.07728 -0.07832 1.85119 A28 2.00940 -0.00117 0.00000 -0.02391 -0.02426 1.98514 A29 1.42654 0.00038 0.00000 0.00055 0.00006 1.42660 A30 1.76129 0.00311 0.00000 0.06337 0.06583 1.82713 A31 1.28677 0.00341 0.00000 0.04355 0.04132 1.32809 A32 1.77075 -0.00212 0.00000 -0.04966 -0.04967 1.72108 A33 2.11879 0.00140 0.00000 0.04092 0.04048 2.15927 A34 1.76075 -0.00117 0.00000 -0.01713 -0.01635 1.74439 A35 1.99462 0.00024 0.00000 0.01958 0.01862 2.01323 A36 2.26757 -0.00025 0.00000 -0.01274 -0.01268 2.25488 D1 -0.01642 -0.00034 0.00000 -0.00979 -0.01046 -0.02688 D2 -3.02662 0.00043 0.00000 0.00262 0.00169 -3.02493 D3 2.99519 -0.00125 0.00000 -0.02872 -0.02998 2.96522 D4 -0.01500 -0.00048 0.00000 -0.01630 -0.01783 -0.03283 D5 -0.05993 0.00005 0.00000 0.00700 0.00731 -0.05262 D6 3.13107 0.00005 0.00000 0.00481 0.00479 3.13586 D7 -3.08268 0.00084 0.00000 0.02389 0.02501 -3.05767 D8 0.10832 0.00084 0.00000 0.02170 0.02249 0.13081 D9 0.98611 -0.00514 0.00000 -0.10786 -0.10845 0.87766 D10 -2.28788 -0.00604 0.00000 -0.16069 -0.16014 -2.44802 D11 -0.25194 -0.00243 0.00000 -0.07918 -0.07965 -0.33159 D12 -2.28406 -0.00612 0.00000 -0.12723 -0.12858 -2.41264 D13 0.72514 -0.00703 0.00000 -0.18006 -0.18027 0.54487 D14 2.76107 -0.00342 0.00000 -0.09855 -0.09978 2.66129 D15 0.08347 0.00046 0.00000 0.00752 0.00816 0.09163 D16 -3.11771 0.00029 0.00000 0.00671 0.00701 -3.11070 D17 3.10669 -0.00026 0.00000 -0.00463 -0.00421 3.10248 D18 -0.09449 -0.00043 0.00000 -0.00544 -0.00536 -0.09985 D19 -1.29943 0.00501 0.00000 0.14803 0.14797 -1.15146 D20 2.32421 0.00489 0.00000 0.13828 0.13738 2.46160 D21 0.33589 0.00316 0.00000 0.10270 0.09995 0.43583 D22 1.97249 0.00581 0.00000 0.16062 0.16047 2.13296 D23 -0.68705 0.00569 0.00000 0.15087 0.14988 -0.53717 D24 -2.67538 0.00396 0.00000 0.11529 0.11245 -2.56293 D25 -0.07467 -0.00031 0.00000 -0.00178 -0.00190 -0.07657 D26 3.05888 -0.00025 0.00000 0.00041 0.00020 3.05909 D27 3.12853 -0.00012 0.00000 -0.00043 -0.00019 3.12834 D28 -0.02110 -0.00006 0.00000 0.00176 0.00191 -0.01919 D29 -0.00450 -0.00006 0.00000 -0.00169 -0.00197 -0.00647 D30 3.13498 0.00004 0.00000 0.00104 0.00102 3.13600 D31 -3.13828 -0.00012 0.00000 -0.00390 -0.00407 3.14083 D32 0.00120 -0.00001 0.00000 -0.00117 -0.00108 0.00012 D33 0.07212 0.00021 0.00000 -0.00077 -0.00062 0.07150 D34 -3.12075 0.00020 0.00000 0.00111 0.00162 -3.11912 D35 -3.06730 0.00011 0.00000 -0.00356 -0.00371 -3.07101 D36 0.02302 0.00009 0.00000 -0.00168 -0.00146 0.02156 D37 0.29008 0.00319 0.00000 0.09538 0.09681 0.38689 D38 2.00288 0.00307 0.00000 0.09762 0.09777 2.10065 D39 -1.61038 0.00119 0.00000 0.05269 0.05280 -1.55758 D40 -1.87679 0.00144 0.00000 0.05698 0.05775 -1.81904 D41 -0.16399 0.00133 0.00000 0.05923 0.05871 -0.10528 D42 2.50593 -0.00056 0.00000 0.01429 0.01375 2.51967 D43 2.44637 0.00408 0.00000 0.11648 0.11740 2.56378 D44 -2.12401 0.00396 0.00000 0.11873 0.11836 -2.00565 D45 0.54591 0.00207 0.00000 0.07379 0.07340 0.61930 D46 -0.30876 -0.00317 0.00000 -0.09945 -0.10047 -0.40923 D47 -2.03475 -0.00176 0.00000 -0.05823 -0.05869 -2.09344 D48 1.74420 -0.00043 0.00000 -0.04070 -0.04105 1.70314 D49 1.83496 -0.00254 0.00000 -0.08613 -0.08642 1.74854 D50 0.10896 -0.00113 0.00000 -0.04490 -0.04464 0.06432 D51 -2.39527 0.00019 0.00000 -0.02738 -0.02701 -2.42228 D52 -2.45604 -0.00391 0.00000 -0.11507 -0.11532 -2.57135 D53 2.10115 -0.00250 0.00000 -0.07384 -0.07353 2.02762 D54 -0.40309 -0.00117 0.00000 -0.05632 -0.05590 -0.45898 Item Value Threshold Converged? Maximum Force 0.010517 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.368219 0.001800 NO RMS Displacement 0.091285 0.001200 NO Predicted change in Energy=-1.469716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835297 0.785177 -0.242540 2 6 0 -0.788366 -0.665190 -0.247496 3 6 0 -2.033683 -1.380230 0.061012 4 6 0 -3.209817 -0.743703 0.239249 5 6 0 -3.263057 0.706413 0.222974 6 6 0 -2.134936 1.419853 0.036989 7 6 0 0.252687 1.612202 -0.311285 8 6 0 0.356141 -1.430579 -0.358988 9 1 0 -1.977536 -2.469924 0.083222 10 1 0 -4.140817 -1.288344 0.392729 11 1 0 -4.231159 1.184925 0.365013 12 1 0 -2.151141 2.510835 0.042313 13 1 0 1.055494 1.564120 -1.027574 14 1 0 0.986252 -1.467785 -1.239685 15 1 0 0.402213 -2.332948 0.252490 16 1 0 0.246002 2.505610 0.307146 17 16 0 2.084162 -0.111498 0.413739 18 8 0 2.899475 -0.062313 -0.757199 19 8 0 2.464428 -0.336789 1.763208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451135 0.000000 3 C 2.493443 1.468767 0.000000 4 C 2.864950 2.471136 1.349157 0.000000 5 C 2.473242 2.868229 2.427276 1.451185 0.000000 6 C 1.473095 2.498317 2.802015 2.424305 1.347681 7 C 1.368358 2.504870 3.784275 4.224016 3.669651 8 C 2.518464 1.381357 2.426973 3.680454 4.243114 9 H 3.465042 2.186450 1.091366 2.126664 3.429463 10 H 3.953418 3.469458 2.135062 1.089473 2.185940 11 H 3.472865 3.956124 3.391361 2.185992 1.089206 12 H 2.188716 3.468181 3.892882 3.428060 2.127189 13 H 2.190462 2.996359 4.404229 5.012361 4.577053 14 H 3.064014 2.185833 3.289299 4.507609 4.992308 15 H 3.391046 2.109237 2.622580 3.946218 4.761596 16 H 2.105054 3.381053 4.511907 4.743979 3.944325 17 S 3.123776 2.999204 4.323280 5.334449 5.412775 18 O 3.864148 3.771396 5.171308 6.227411 6.287168 19 O 4.021196 3.838156 4.921305 5.889404 6.022016 6 7 8 9 10 6 C 0.000000 7 C 2.420544 0.000000 8 C 3.806209 3.044913 0.000000 9 H 3.893235 4.668327 2.592650 0.000000 10 H 3.388870 5.311466 4.561572 2.484293 0.000000 11 H 2.134699 4.554647 5.329949 4.303039 2.475074 12 H 1.091115 2.590553 4.688523 4.983951 4.302948 13 H 3.366445 1.076978 3.147114 5.167848 6.095528 14 H 4.439613 3.299449 1.083537 3.396823 5.383661 15 H 4.535094 3.988033 1.091008 2.389690 4.663688 16 H 2.630727 1.086591 3.993676 5.454375 5.800483 17 S 4.504194 2.617462 2.307192 4.708376 6.335280 18 O 5.307809 3.163594 2.915351 5.503465 7.238176 19 O 5.217257 3.604703 3.185116 5.206117 6.812703 11 12 13 14 15 11 H 0.000000 12 H 2.487698 0.000000 13 H 5.480126 3.510475 0.000000 14 H 6.069045 5.226488 3.040105 0.000000 15 H 5.818610 5.479601 4.153611 1.821042 0.000000 16 H 4.668247 2.411734 1.822953 4.327647 4.841388 17 S 6.447198 4.995236 2.437876 2.403900 2.791020 18 O 7.325360 5.724424 2.473591 2.422513 3.523006 19 O 7.007242 5.689808 3.658827 3.532920 3.243401 16 17 18 19 16 H 0.000000 17 S 3.199914 0.000000 18 O 3.842913 1.427673 0.000000 19 O 3.888542 1.420008 2.572363 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 -0.847218 0.801873 -0.267000 2 6 0 -0.734591 -0.640723 -0.376655 3 6 0 -1.931144 -1.434871 -0.068654 4 6 0 -3.125952 -0.869929 0.202452 5 6 0 -3.245807 0.573573 0.291188 6 6 0 -2.160699 1.352005 0.110004 7 6 0 0.197871 1.683468 -0.321639 8 6 0 0.437484 -1.340198 -0.589072 9 1 0 -1.824528 -2.519499 -0.126052 10 1 0 -4.023464 -1.468363 0.355098 11 1 0 -4.227420 0.993644 0.506466 12 1 0 -2.226290 2.437958 0.193293 13 1 0 0.969432 1.723818 -1.071935 14 1 0 1.028903 -1.286068 -1.495353 15 1 0 0.551687 -2.279229 -0.045494 16 1 0 0.178001 2.530797 0.358302 17 16 0 2.136288 0.004812 0.203487 18 8 0 2.895712 0.173994 -0.993551 19 8 0 2.585965 -0.294149 1.516818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2053630 0.5867414 0.5288896 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 330.5687704621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006503 0.004359 0.004061 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312650211288E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0009 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 -0.005755180 0.001032120 -0.001420264 2 6 -0.004438118 -0.001704959 -0.001328521 3 6 0.007306710 -0.000253171 0.003923930 4 6 -0.004312754 0.005174191 0.000510636 5 6 -0.004009122 -0.005708660 0.001069959 6 6 0.007382492 0.000771169 0.003578572 7 6 0.006417460 -0.005056502 0.003168678 8 6 0.003443436 0.000591230 0.000887593 9 1 0.000252254 0.000089290 0.000105447 10 1 -0.000080317 0.000282371 0.000148947 11 1 -0.000091807 -0.000274862 0.000086290 12 1 0.000153734 -0.000071110 -0.000321091 13 1 0.001252134 -0.002759992 0.000709460 14 1 0.001840507 0.004495703 0.000331424 15 1 -0.000059528 -0.004083035 -0.006492225 16 1 0.000621949 0.005206351 -0.007683503 17 16 -0.012027852 0.001638580 0.001153680 18 8 0.003098455 0.000960160 0.001372412 19 8 -0.000994453 -0.000328874 0.000198573 ------------------------------------------------------------------- Cartesian Forces: Max 0.012027852 RMS 0.003563813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006429191 RMS 0.002056355 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00021 0.00425 0.00744 0.01068 Eigenvalues --- 0.01123 0.01240 0.01491 0.01742 0.02199 Eigenvalues --- 0.02236 0.02642 0.02704 0.02790 0.02962 Eigenvalues --- 0.03384 0.03498 0.03561 0.04171 0.04412 Eigenvalues --- 0.04865 0.05040 0.05153 0.06210 0.08771 Eigenvalues --- 0.10399 0.10905 0.11125 0.11268 0.12099 Eigenvalues --- 0.15006 0.15291 0.16242 0.23395 0.25712 Eigenvalues --- 0.25775 0.26194 0.26500 0.27082 0.27131 Eigenvalues --- 0.27777 0.28120 0.39074 0.39525 0.47137 Eigenvalues --- 0.50040 0.51313 0.52278 0.53468 0.54284 Eigenvalues --- 0.68376 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.61584 -0.57363 0.21879 0.20171 0.17626 D22 D19 A23 A29 D45 1 -0.16838 -0.15091 0.14698 0.11111 -0.08758 RFO step: Lambda0=1.920360095D-04 Lambda=-1.69530672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.13109392 RMS(Int)= 0.00843205 Iteration 2 RMS(Cart)= 0.01091633 RMS(Int)= 0.00205777 Iteration 3 RMS(Cart)= 0.00004878 RMS(Int)= 0.00205750 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00205750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74225 0.00079 0.00000 0.02633 0.02460 2.76684 R2 2.78375 -0.00280 0.00000 -0.01586 -0.01634 2.76741 R3 2.58582 0.00319 0.00000 0.00515 0.00416 2.58999 R4 2.77557 -0.00272 0.00000 -0.01745 -0.01769 2.75787 R5 2.61039 0.00154 0.00000 -0.00790 -0.00792 2.60247 R6 2.54954 0.00467 0.00000 0.02678 0.02733 2.57686 R7 2.06238 -0.00007 0.00000 -0.00074 -0.00074 2.06164 R8 2.74234 -0.00352 0.00000 -0.01639 -0.01562 2.72672 R9 2.05880 -0.00005 0.00000 -0.00091 -0.00091 2.05790 R10 2.54675 0.00506 0.00000 0.02795 0.02818 2.57492 R11 2.05830 -0.00003 0.00000 -0.00051 -0.00051 2.05779 R12 2.06191 -0.00007 0.00000 -0.00071 -0.00071 2.06120 R13 2.03519 0.00058 0.00000 0.00375 0.00375 2.03895 R14 2.05336 -0.00010 0.00000 0.00445 0.00445 2.05781 R15 4.94629 -0.00643 0.00000 -0.21597 -0.21424 4.73204 R16 2.04759 0.00065 0.00000 0.00366 0.00366 2.05125 R17 2.06171 -0.00026 0.00000 -0.00138 -0.00138 2.06033 R18 4.35996 -0.00367 0.00000 0.03009 0.02944 4.38940 R19 2.69791 0.00068 0.00000 0.00755 0.00755 2.70546 R20 2.68343 -0.00003 0.00000 0.00235 0.00235 2.68578 A1 2.04856 0.00012 0.00000 -0.00393 -0.00248 2.04609 A2 2.18730 0.00006 0.00000 -0.00540 -0.01099 2.17631 A3 2.03825 -0.00027 0.00000 0.00808 0.01193 2.05018 A4 2.04703 0.00047 0.00000 0.00433 0.00440 2.05143 A5 2.19059 -0.00025 0.00000 -0.01990 -0.02466 2.16592 A6 2.03722 -0.00030 0.00000 0.01432 0.01889 2.05611 A7 2.13791 0.00006 0.00000 -0.00122 -0.00206 2.13584 A8 2.03391 -0.00027 0.00000 0.00773 0.00813 2.04204 A9 2.10974 0.00022 0.00000 -0.00596 -0.00559 2.10415 A10 2.09665 -0.00043 0.00000 -0.00079 -0.00048 2.09617 A11 2.12669 0.00052 0.00000 -0.00500 -0.00516 2.12154 A12 2.05983 -0.00009 0.00000 0.00581 0.00565 2.06548 A13 2.09420 -0.00031 0.00000 0.00137 0.00134 2.09554 A14 2.06025 -0.00015 0.00000 0.00502 0.00504 2.06529 A15 2.12874 0.00046 0.00000 -0.00640 -0.00639 2.12235 A16 2.13723 0.00009 0.00000 0.00121 0.00004 2.13727 A17 2.03177 -0.00027 0.00000 0.00767 0.00821 2.03999 A18 2.11322 0.00018 0.00000 -0.00851 -0.00790 2.10532 A19 2.21320 0.00056 0.00000 0.03796 0.03747 2.25067 A20 2.05268 0.00040 0.00000 -0.00020 0.00154 2.05422 A21 1.71572 -0.00220 0.00000 -0.03149 -0.03835 1.67737 A22 2.00405 -0.00117 0.00000 -0.05073 -0.05412 1.94993 A23 1.19527 0.00135 0.00000 0.06928 0.07255 1.26782 A24 1.96938 0.00238 0.00000 0.04751 0.04991 2.01929 A25 2.17299 0.00059 0.00000 0.02063 0.02111 2.19410 A26 2.03536 0.00032 0.00000 0.01864 0.01950 2.05486 A27 1.85119 -0.00281 0.00000 -0.09810 -0.10246 1.74873 A28 1.98514 -0.00086 0.00000 -0.02587 -0.02698 1.95816 A29 1.42660 0.00096 0.00000 0.02808 0.02731 1.45391 A30 1.82713 0.00198 0.00000 0.04651 0.05239 1.87952 A31 1.32809 0.00262 0.00000 0.02779 0.02041 1.34850 A32 1.72108 -0.00160 0.00000 -0.04175 -0.04192 1.67916 A33 2.15927 0.00114 0.00000 0.03897 0.04020 2.19947 A34 1.74439 -0.00056 0.00000 0.00082 0.00161 1.74601 A35 2.01323 0.00040 0.00000 0.02928 0.03052 2.04376 A36 2.25488 -0.00067 0.00000 -0.02940 -0.03023 2.22466 D1 -0.02688 -0.00019 0.00000 -0.01013 -0.01153 -0.03841 D2 -3.02493 0.00054 0.00000 -0.00072 -0.00208 -3.02701 D3 2.96522 -0.00087 0.00000 -0.01966 -0.02248 2.94274 D4 -0.03283 -0.00014 0.00000 -0.01025 -0.01303 -0.04586 D5 -0.05262 0.00011 0.00000 0.01709 0.01752 -0.03510 D6 3.13586 0.00000 0.00000 0.00829 0.00799 -3.13934 D7 -3.05767 0.00070 0.00000 0.02686 0.02956 -3.02811 D8 0.13081 0.00059 0.00000 0.01806 0.02003 0.15084 D9 0.87766 -0.00273 0.00000 -0.08660 -0.08749 0.79017 D10 -2.44802 -0.00429 0.00000 -0.18155 -0.18015 -2.62817 D11 -0.33159 -0.00272 0.00000 -0.14530 -0.14500 -0.47659 D12 -2.41264 -0.00337 0.00000 -0.09699 -0.09957 -2.51221 D13 0.54487 -0.00494 0.00000 -0.19194 -0.19223 0.35264 D14 2.66129 -0.00336 0.00000 -0.15569 -0.15708 2.50422 D15 0.09163 0.00017 0.00000 -0.00196 -0.00057 0.09106 D16 -3.11070 0.00034 0.00000 0.00809 0.00884 -3.10185 D17 3.10248 -0.00049 0.00000 -0.01334 -0.01299 3.08949 D18 -0.09985 -0.00032 0.00000 -0.00329 -0.00357 -0.10342 D19 -1.15146 0.00358 0.00000 0.18175 0.18130 -0.97016 D20 2.46160 0.00370 0.00000 0.15541 0.15252 2.61411 D21 0.43583 0.00300 0.00000 0.15511 0.14816 0.58400 D22 2.13296 0.00424 0.00000 0.19182 0.19185 2.32481 D23 -0.53717 0.00437 0.00000 0.16549 0.16307 -0.37410 D24 -2.56293 0.00367 0.00000 0.16519 0.15871 -2.40422 D25 -0.07657 -0.00003 0.00000 0.00822 0.00778 -0.06879 D26 3.05909 0.00010 0.00000 0.01411 0.01357 3.07266 D27 3.12834 -0.00019 0.00000 -0.00272 -0.00244 3.12590 D28 -0.01919 -0.00006 0.00000 0.00317 0.00336 -0.01583 D29 -0.00647 -0.00002 0.00000 -0.00141 -0.00197 -0.00845 D30 3.13600 0.00006 0.00000 0.00225 0.00235 3.13835 D31 3.14083 -0.00015 0.00000 -0.00704 -0.00755 3.13328 D32 0.00012 -0.00007 0.00000 -0.00339 -0.00322 -0.00311 D33 0.07150 -0.00003 0.00000 -0.01143 -0.01096 0.06054 D34 -3.11912 0.00007 0.00000 -0.00179 -0.00065 -3.11978 D35 -3.07101 -0.00011 0.00000 -0.01522 -0.01543 -3.08643 D36 0.02156 -0.00001 0.00000 -0.00558 -0.00512 0.01644 D37 0.38689 0.00338 0.00000 0.16385 0.16476 0.55165 D38 2.10065 0.00348 0.00000 0.17750 0.17760 2.27825 D39 -1.55758 0.00129 0.00000 0.11160 0.11262 -1.44496 D40 -1.81904 0.00208 0.00000 0.11838 0.11961 -1.69943 D41 -0.10528 0.00218 0.00000 0.13202 0.13245 0.02717 D42 2.51967 -0.00001 0.00000 0.06612 0.06747 2.58714 D43 2.56378 0.00362 0.00000 0.16659 0.16548 2.72926 D44 -2.00565 0.00371 0.00000 0.18023 0.17832 -1.82733 D45 0.61930 0.00153 0.00000 0.11434 0.11334 0.73264 D46 -0.40923 -0.00349 0.00000 -0.16512 -0.16637 -0.57559 D47 -2.09344 -0.00233 0.00000 -0.12560 -0.12560 -2.21904 D48 1.70314 -0.00117 0.00000 -0.11089 -0.11163 1.59151 D49 1.74854 -0.00269 0.00000 -0.13833 -0.13946 1.60908 D50 0.06432 -0.00153 0.00000 -0.09882 -0.09869 -0.03437 D51 -2.42228 -0.00037 0.00000 -0.08410 -0.08472 -2.50700 D52 -2.57135 -0.00346 0.00000 -0.16109 -0.16179 -2.73314 D53 2.02762 -0.00231 0.00000 -0.12157 -0.12102 1.90659 D54 -0.45898 -0.00115 0.00000 -0.10686 -0.10705 -0.56604 Item Value Threshold Converged? Maximum Force 0.006429 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.597126 0.001800 NO RMS Displacement 0.134119 0.001200 NO Predicted change in Energy=-1.438043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815385 0.767965 -0.305056 2 6 0 -0.788621 -0.695886 -0.317708 3 6 0 -2.010564 -1.396409 0.064368 4 6 0 -3.177667 -0.740477 0.323355 5 6 0 -3.216129 0.701840 0.307375 6 6 0 -2.083690 1.412036 0.043068 7 6 0 0.290764 1.569415 -0.417085 8 6 0 0.352622 -1.445695 -0.496431 9 1 0 -1.969624 -2.486339 0.088825 10 1 0 -4.097298 -1.279758 0.545518 11 1 0 -4.164033 1.195871 0.515198 12 1 0 -2.097784 2.502672 0.048624 13 1 0 1.118344 1.491076 -1.104935 14 1 0 1.036353 -1.368662 -1.335974 15 1 0 0.397032 -2.424167 -0.017548 16 1 0 0.261354 2.543509 0.068794 17 16 0 1.911559 -0.077113 0.548538 18 8 0 2.885369 0.033987 -0.495024 19 8 0 2.148442 -0.304035 1.931416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464150 0.000000 3 C 2.499888 1.459403 0.000000 4 C 2.872398 2.473962 1.363617 0.000000 5 C 2.478510 2.870045 2.432095 1.442918 0.000000 6 C 1.464450 2.500139 2.809477 2.430773 1.362591 7 C 1.370561 2.511282 3.784708 4.232477 3.684539 8 C 2.510211 1.377168 2.429315 3.692197 4.241932 9 H 3.475328 2.183062 1.090973 2.135979 3.430164 10 H 3.960757 3.468920 2.144661 1.088991 2.181720 11 H 3.474098 3.958014 3.400087 2.181551 1.088935 12 H 2.186057 3.475468 3.900088 3.429233 2.135566 13 H 2.214047 3.006501 4.415303 5.047331 4.626572 14 H 3.009469 2.195456 3.353420 4.572303 5.007112 15 H 3.426708 2.117269 2.619067 3.966043 4.788781 16 H 2.109901 3.427172 4.548030 4.761956 3.942277 17 S 2.979766 2.902453 4.166294 5.137215 5.192120 18 O 3.777617 3.749981 5.131190 6.166842 6.190165 19 O 3.864617 3.720007 4.687908 5.580661 5.694551 6 7 8 9 10 6 C 0.000000 7 C 2.423745 0.000000 8 C 3.793850 3.016788 0.000000 9 H 3.900312 4.670593 2.611186 0.000000 10 H 3.398945 5.319726 4.573290 2.488253 0.000000 11 H 2.144169 4.566607 5.329299 4.307655 2.476714 12 H 1.090742 2.606341 4.678801 4.990819 4.307173 13 H 3.402525 1.078964 3.095357 5.174982 6.132246 14 H 4.400989 3.167421 1.085474 3.509295 5.468299 15 H 4.568819 4.014925 1.090280 2.369861 4.671800 16 H 2.603867 1.088945 4.030081 5.502457 5.817429 17 S 4.293609 2.504089 2.322770 4.591218 6.128028 18 O 5.184602 3.015889 2.933303 5.501262 7.180967 19 O 4.941831 3.532173 3.228437 5.011593 6.471632 11 12 13 14 15 11 H 0.000000 12 H 2.488936 0.000000 13 H 5.533126 3.563356 0.000000 14 H 6.086680 5.169831 2.870227 0.000000 15 H 5.847376 5.522883 4.126964 1.805844 0.000000 16 H 4.647521 2.359577 1.794349 4.228365 4.970278 17 S 6.207609 4.793750 2.412961 2.446521 2.850071 18 O 7.215579 5.587644 2.370121 2.468497 3.530202 19 O 6.640989 5.427057 3.674637 3.611926 3.370588 16 17 18 19 16 H 0.000000 17 S 3.133846 0.000000 18 O 3.674376 1.431667 0.000000 19 O 3.890883 1.421253 2.558307 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 -0.780469 0.802523 -0.359693 2 6 0 -0.712519 -0.654011 -0.492464 3 6 0 -1.889309 -1.422928 -0.100305 4 6 0 -3.057515 -0.828829 0.276252 5 6 0 -3.138202 0.608130 0.379443 6 6 0 -2.044082 1.374366 0.110297 7 6 0 0.293745 1.646726 -0.468427 8 6 0 0.437289 -1.348864 -0.795304 9 1 0 -1.815759 -2.509396 -0.166632 10 1 0 -3.946659 -1.414355 0.505345 11 1 0 -4.086039 1.052284 0.679628 12 1 0 -2.089102 2.460053 0.205038 13 1 0 1.081393 1.650775 -1.205827 14 1 0 1.068028 -1.182782 -1.662968 15 1 0 0.537802 -2.360200 -0.400582 16 1 0 0.265003 2.577709 0.095706 17 16 0 2.015026 -0.016281 0.267819 18 8 0 2.922260 0.209578 -0.816425 19 8 0 2.339151 -0.344113 1.612226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1167515 0.6210617 0.5626959 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 332.4365722784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.004901 0.008600 0.006485 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185464742948E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989738 -0.005772038 -0.001059470 2 6 -0.001445222 0.007161488 -0.000579426 3 6 -0.008843559 0.004972431 0.004887175 4 6 0.008972403 -0.004823760 -0.001835973 5 6 0.008843252 0.005209103 -0.001705365 6 6 -0.008054387 -0.005728318 0.004743663 7 6 0.001875583 -0.002761104 0.003378302 8 6 0.003997300 0.000913792 0.001299784 9 1 0.000008281 0.000336105 0.000012422 10 1 0.000251417 0.000071943 0.000069557 11 1 0.000238005 -0.000063182 -0.000048556 12 1 -0.000050888 -0.000327547 -0.000282836 13 1 -0.001058650 -0.003859221 -0.001705760 14 1 0.000594073 0.004829242 0.001255793 15 1 0.000580776 -0.001874999 -0.004605226 16 1 0.001457855 0.001968237 -0.004264702 17 16 -0.005735208 -0.000103031 -0.002620426 18 8 0.001845559 -0.000126370 0.002286655 19 8 -0.002486853 -0.000022773 0.000774388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008972403 RMS 0.003607137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010639342 RMS 0.002085922 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06783 0.00191 0.00433 0.00654 0.01086 Eigenvalues --- 0.01133 0.01244 0.01512 0.01744 0.02197 Eigenvalues --- 0.02240 0.02642 0.02711 0.02793 0.02962 Eigenvalues --- 0.03380 0.03480 0.03552 0.04181 0.04432 Eigenvalues --- 0.04855 0.05060 0.05166 0.06207 0.08838 Eigenvalues --- 0.10389 0.10891 0.10925 0.11278 0.11773 Eigenvalues --- 0.15003 0.15294 0.16206 0.23675 0.25712 Eigenvalues --- 0.25773 0.26188 0.26510 0.27075 0.27115 Eigenvalues --- 0.27781 0.28120 0.38541 0.39488 0.46921 Eigenvalues --- 0.50040 0.51312 0.52170 0.53460 0.54287 Eigenvalues --- 0.68551 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.62304 -0.56677 0.21730 0.20371 0.18185 D22 D19 A23 A29 D45 1 -0.16506 -0.15118 0.14278 0.10432 -0.08725 RFO step: Lambda0=7.908904926D-05 Lambda=-1.28011860D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14063763 RMS(Int)= 0.00836941 Iteration 2 RMS(Cart)= 0.01061922 RMS(Int)= 0.00215512 Iteration 3 RMS(Cart)= 0.00004820 RMS(Int)= 0.00215484 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76684 -0.00745 0.00000 -0.03915 -0.04093 2.72592 R2 2.76741 -0.00049 0.00000 0.03387 0.03354 2.80095 R3 2.58999 -0.00034 0.00000 -0.01474 -0.01444 2.57555 R4 2.75787 0.00021 0.00000 0.03537 0.03489 2.79277 R5 2.60247 0.00127 0.00000 -0.00648 -0.00780 2.59467 R6 2.57686 -0.01064 0.00000 -0.05219 -0.05184 2.52503 R7 2.06164 -0.00034 0.00000 0.00003 0.00003 2.06167 R8 2.72672 -0.00010 0.00000 0.03799 0.03887 2.76559 R9 2.05790 -0.00023 0.00000 0.00118 0.00118 2.05908 R10 2.57492 -0.01054 0.00000 -0.05225 -0.05172 2.52320 R11 2.05779 -0.00025 0.00000 0.00147 0.00147 2.05926 R12 2.06120 -0.00033 0.00000 0.00025 0.00025 2.06146 R13 2.03895 0.00056 0.00000 0.00604 0.00604 2.04499 R14 2.05781 -0.00018 0.00000 -0.00072 -0.00072 2.05708 R15 4.73204 -0.00383 0.00000 -0.06733 -0.06734 4.66470 R16 2.05125 -0.00025 0.00000 0.00391 0.00391 2.05515 R17 2.06033 -0.00032 0.00000 0.00068 0.00068 2.06101 R18 4.38940 -0.00511 0.00000 -0.13052 -0.12931 4.26009 R19 2.70546 -0.00042 0.00000 0.00417 0.00417 2.70963 R20 2.68578 0.00034 0.00000 0.00409 0.00409 2.68987 A1 2.04609 -0.00031 0.00000 0.00169 0.00194 2.04803 A2 2.17631 -0.00020 0.00000 -0.02012 -0.02524 2.15106 A3 2.05018 0.00049 0.00000 0.02012 0.02476 2.07494 A4 2.05143 -0.00030 0.00000 0.00390 0.00514 2.05657 A5 2.16592 -0.00002 0.00000 -0.01754 -0.02395 2.14197 A6 2.05611 0.00027 0.00000 0.01323 0.01818 2.07429 A7 2.13584 -0.00012 0.00000 -0.00679 -0.00801 2.12784 A8 2.04204 0.00004 0.00000 -0.01163 -0.01111 2.03093 A9 2.10415 0.00009 0.00000 0.01918 0.01976 2.12391 A10 2.09617 0.00029 0.00000 0.00398 0.00408 2.10024 A11 2.12154 -0.00020 0.00000 0.01383 0.01378 2.13532 A12 2.06548 -0.00009 0.00000 -0.01782 -0.01787 2.04762 A13 2.09554 0.00045 0.00000 0.00529 0.00557 2.10111 A14 2.06529 -0.00017 0.00000 -0.01832 -0.01846 2.04683 A15 2.12235 -0.00028 0.00000 0.01304 0.01290 2.13525 A16 2.13727 -0.00001 0.00000 -0.00611 -0.00704 2.13023 A17 2.03999 -0.00001 0.00000 -0.01240 -0.01196 2.02803 A18 2.10532 0.00002 0.00000 0.01873 0.01919 2.12451 A19 2.25067 -0.00073 0.00000 -0.00699 -0.00575 2.24492 A20 2.05422 0.00044 0.00000 0.02583 0.02674 2.08096 A21 1.67737 -0.00087 0.00000 -0.07893 -0.08601 1.59136 A22 1.94993 0.00009 0.00000 -0.02440 -0.02599 1.92394 A23 1.26782 0.00124 0.00000 0.08912 0.08954 1.35736 A24 2.01929 0.00026 0.00000 0.01671 0.02278 2.04207 A25 2.19410 0.00007 0.00000 0.00394 0.00308 2.19718 A26 2.05486 0.00011 0.00000 0.00998 0.01311 2.06797 A27 1.74873 -0.00099 0.00000 -0.07300 -0.08010 1.66863 A28 1.95816 0.00002 0.00000 -0.01092 -0.01233 1.94583 A29 1.45391 -0.00013 0.00000 0.02235 0.02406 1.47797 A30 1.87952 0.00076 0.00000 0.05143 0.05545 1.93497 A31 1.34850 -0.00053 0.00000 -0.00321 -0.01142 1.33708 A32 1.67916 -0.00008 0.00000 0.00288 0.00425 1.68341 A33 2.19947 0.00041 0.00000 0.00837 0.00980 2.20927 A34 1.74601 -0.00053 0.00000 -0.00695 -0.00697 1.73903 A35 2.04376 0.00117 0.00000 0.03533 0.03911 2.08287 A36 2.22466 -0.00053 0.00000 -0.02751 -0.02884 2.19581 D1 -0.03841 0.00016 0.00000 0.00255 0.00303 -0.03538 D2 -3.02701 0.00052 0.00000 0.00451 0.00611 -3.02090 D3 2.94274 0.00006 0.00000 0.01721 0.01661 2.95934 D4 -0.04586 0.00042 0.00000 0.01917 0.01968 -0.02618 D5 -0.03510 0.00006 0.00000 0.01580 0.01488 -0.02022 D6 -3.13934 0.00008 0.00000 0.00874 0.00816 -3.13118 D7 -3.02811 0.00021 0.00000 0.00589 0.00654 -3.02157 D8 0.15084 0.00023 0.00000 -0.00118 -0.00019 0.15065 D9 0.79017 -0.00122 0.00000 -0.10071 -0.10052 0.68965 D10 -2.62817 -0.00214 0.00000 -0.13031 -0.12701 -2.75518 D11 -0.47659 -0.00221 0.00000 -0.15276 -0.14697 -0.62356 D12 -2.51221 -0.00138 0.00000 -0.08756 -0.08875 -2.60096 D13 0.35264 -0.00230 0.00000 -0.11717 -0.11524 0.23739 D14 2.50422 -0.00238 0.00000 -0.13962 -0.13520 2.36902 D15 0.09106 -0.00024 0.00000 -0.01895 -0.01873 0.07233 D16 -3.10185 0.00006 0.00000 -0.00161 -0.00126 -3.10311 D17 3.08949 -0.00060 0.00000 -0.02350 -0.02542 3.06407 D18 -0.10342 -0.00030 0.00000 -0.00616 -0.00795 -0.11137 D19 -0.97016 0.00298 0.00000 0.17562 0.17579 -0.79437 D20 2.61411 0.00243 0.00000 0.16982 0.16766 2.78177 D21 0.58400 0.00212 0.00000 0.15179 0.14848 0.73248 D22 2.32481 0.00339 0.00000 0.17835 0.18000 2.50481 D23 -0.37410 0.00284 0.00000 0.17255 0.17187 -0.20224 D24 -2.40422 0.00253 0.00000 0.15452 0.15269 -2.25153 D25 -0.06879 0.00013 0.00000 0.01739 0.01684 -0.05195 D26 3.07266 0.00021 0.00000 0.02092 0.02097 3.09363 D27 3.12590 -0.00017 0.00000 0.00036 -0.00061 3.12529 D28 -0.01583 -0.00010 0.00000 0.00389 0.00351 -0.01232 D29 -0.00845 0.00006 0.00000 0.00166 0.00186 -0.00659 D30 3.13835 -0.00001 0.00000 -0.00070 -0.00024 3.13811 D31 3.13328 -0.00002 0.00000 -0.00176 -0.00207 3.13122 D32 -0.00311 -0.00009 0.00000 -0.00412 -0.00417 -0.00728 D33 0.06054 -0.00012 0.00000 -0.01813 -0.01760 0.04294 D34 -3.11978 -0.00014 0.00000 -0.01148 -0.01119 -3.13096 D35 -3.08643 -0.00004 0.00000 -0.01579 -0.01548 -3.10191 D36 0.01644 -0.00007 0.00000 -0.00915 -0.00907 0.00737 D37 0.55165 0.00249 0.00000 0.17682 0.17753 0.72919 D38 2.27825 0.00192 0.00000 0.16884 0.16856 2.44681 D39 -1.44496 0.00138 0.00000 0.13461 0.13597 -1.30900 D40 -1.69943 0.00313 0.00000 0.16956 0.17061 -1.52882 D41 0.02717 0.00256 0.00000 0.16157 0.16163 0.18880 D42 2.58714 0.00202 0.00000 0.12734 0.12904 2.71618 D43 2.72926 0.00256 0.00000 0.16356 0.16350 2.89275 D44 -1.82733 0.00200 0.00000 0.15557 0.15452 -1.67281 D45 0.73264 0.00145 0.00000 0.12134 0.12193 0.85457 D46 -0.57559 -0.00203 0.00000 -0.16673 -0.16577 -0.74136 D47 -2.21904 -0.00197 0.00000 -0.17068 -0.16992 -2.38897 D48 1.59151 -0.00173 0.00000 -0.15617 -0.15684 1.43467 D49 1.60908 -0.00196 0.00000 -0.15841 -0.15792 1.45117 D50 -0.03437 -0.00190 0.00000 -0.16237 -0.16207 -0.19644 D51 -2.50700 -0.00166 0.00000 -0.14786 -0.14899 -2.65599 D52 -2.73314 -0.00198 0.00000 -0.16336 -0.16172 -2.89486 D53 1.90659 -0.00192 0.00000 -0.16731 -0.16587 1.74072 D54 -0.56604 -0.00168 0.00000 -0.15281 -0.15279 -0.71883 Item Value Threshold Converged? Maximum Force 0.010639 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.749234 0.001800 NO RMS Displacement 0.143994 0.001200 NO Predicted change in Energy=-1.130098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800950 0.762175 -0.357573 2 6 0 -0.771071 -0.679925 -0.373185 3 6 0 -1.982015 -1.400037 0.073074 4 6 0 -3.105180 -0.756163 0.403711 5 6 0 -3.148656 0.706647 0.394442 6 6 0 -2.064778 1.412428 0.062931 7 6 0 0.306238 1.534564 -0.544932 8 6 0 0.376418 -1.396097 -0.608999 9 1 0 -1.920475 -2.489202 0.086949 10 1 0 -4.015253 -1.281704 0.691526 11 1 0 -4.090924 1.179982 0.669325 12 1 0 -2.069882 2.503282 0.058218 13 1 0 1.126145 1.383838 -1.234937 14 1 0 1.101533 -1.197783 -1.394890 15 1 0 0.417992 -2.435092 -0.279974 16 1 0 0.309139 2.558207 -0.174645 17 16 0 1.711412 -0.097548 0.661282 18 8 0 2.849387 -0.002371 -0.205867 19 8 0 1.751965 -0.305369 2.068863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442494 0.000000 3 C 2.501106 1.477868 0.000000 4 C 2.862583 2.461188 1.336186 0.000000 5 C 2.465833 2.857401 2.429495 1.463486 0.000000 6 C 1.482199 2.498362 2.813700 2.429270 1.335222 7 C 1.362921 2.468614 3.772256 4.217242 3.674801 8 C 2.471345 1.373041 2.455086 3.681932 4.225467 9 H 3.467331 2.192336 1.090990 2.123037 3.437504 10 H 3.950923 3.467054 2.128507 1.089616 2.189244 11 H 3.471745 3.945568 3.385190 2.188812 1.089714 12 H 2.194203 3.464942 3.904336 3.437323 2.122427 13 H 2.206791 2.932774 4.372815 5.016860 4.624649 14 H 2.921798 2.195155 3.421125 4.596350 4.989256 15 H 3.422624 2.122068 2.637426 3.962193 4.800660 16 H 2.119314 3.419323 4.580224 4.793446 3.963393 17 S 2.844143 2.751728 3.960286 4.868231 4.933375 18 O 3.732627 3.687111 5.037233 6.032964 6.069563 19 O 3.680301 3.531232 4.373108 5.154396 5.276736 6 7 8 9 10 6 C 0.000000 7 C 2.450741 0.000000 8 C 3.781368 2.932201 0.000000 9 H 3.904371 4.642006 2.637222 0.000000 10 H 3.384942 5.304289 4.581618 2.492320 0.000000 11 H 2.127677 4.575498 5.312950 4.302664 2.462949 12 H 1.090876 2.635935 4.651314 4.994801 4.302519 13 H 3.444890 1.082160 2.946512 5.101932 6.103306 14 H 4.354764 2.969957 1.087541 3.605016 5.526452 15 H 4.591856 3.980057 1.090640 2.367697 4.682711 16 H 2.646646 1.088562 3.978657 5.524124 5.847695 17 S 4.110677 2.468452 2.254341 4.386396 5.847891 18 O 5.120832 2.990776 2.867152 5.387174 7.040261 19 O 4.641348 3.508191 3.201994 4.709981 6.009250 11 12 13 14 15 11 H 0.000000 12 H 2.491823 0.000000 13 H 5.557479 3.624912 0.000000 14 H 6.072591 5.085989 2.586689 0.000000 15 H 5.856642 5.539984 3.999708 1.800333 0.000000 16 H 4.687467 2.391022 1.780691 4.027946 4.995596 17 S 5.941317 4.628843 2.476427 2.410459 2.832491 18 O 7.094493 5.526956 2.439288 2.428534 3.440247 19 O 6.189048 5.151478 3.762999 3.635526 3.439802 16 17 18 19 16 H 0.000000 17 S 3.117400 0.000000 18 O 3.606993 1.433873 0.000000 19 O 3.913456 1.423418 2.543725 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 -0.726416 0.821955 -0.429232 2 6 0 -0.649190 -0.607383 -0.607605 3 6 0 -1.802385 -1.420807 -0.168771 4 6 0 -2.921708 -0.863335 0.302117 5 6 0 -3.014867 0.588734 0.458988 6 6 0 -1.980156 1.370201 0.140397 7 6 0 0.339020 1.654788 -0.598902 8 6 0 0.503213 -1.246020 -0.994067 9 1 0 -1.703466 -2.501543 -0.280504 10 1 0 -3.792114 -1.453916 0.586492 11 1 0 -3.951833 0.990312 0.844093 12 1 0 -2.022239 2.453921 0.257832 13 1 0 1.115131 1.613948 -1.351932 14 1 0 1.166601 -0.933605 -1.797222 15 1 0 0.601790 -2.312157 -0.786389 16 1 0 0.332468 2.631135 -0.117579 17 16 0 1.876416 -0.040473 0.326169 18 8 0 2.949478 0.195255 -0.595223 19 8 0 2.018764 -0.398921 1.696341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435977 0.6656936 0.6096806 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 335.4342756999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.015311 0.013086 0.000707 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111984538397E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0003 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 -0.015302344 0.006532211 0.001722555 2 6 -0.014674714 -0.009265768 0.000806444 3 6 0.022611736 -0.004676080 -0.006150358 4 6 -0.015524771 0.016304504 0.004879631 5 6 -0.014850033 -0.017286782 0.004676207 6 6 0.023106490 0.006416581 -0.005406544 7 6 0.007166966 0.004434963 0.003080749 8 6 0.003845399 -0.004217451 0.002029216 9 1 0.000273433 0.000020217 -0.000180952 10 1 -0.000182063 0.000170888 0.000192433 11 1 -0.000192672 -0.000179972 0.000100565 12 1 0.000355356 -0.000008236 -0.000086829 13 1 -0.000705224 -0.004476963 -0.000431032 14 1 -0.001191423 0.002231443 -0.001388905 15 1 0.001456572 -0.000459220 -0.002550413 16 1 0.000677841 0.000672216 -0.001965274 17 16 0.005783697 0.003638939 -0.001721115 18 8 0.001741155 0.000312875 0.001608872 19 8 -0.004395401 -0.000164366 0.000784748 ------------------------------------------------------------------- Cartesian Forces: Max 0.023106490 RMS 0.007332306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018604595 RMS 0.003215649 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06724 -0.00181 0.00436 0.00879 0.01104 Eigenvalues --- 0.01130 0.01245 0.01589 0.01738 0.02203 Eigenvalues --- 0.02272 0.02641 0.02703 0.02788 0.02964 Eigenvalues --- 0.03367 0.03439 0.03563 0.04185 0.04410 Eigenvalues --- 0.04827 0.05058 0.05197 0.06197 0.09318 Eigenvalues --- 0.10386 0.10511 0.10906 0.11298 0.11600 Eigenvalues --- 0.15004 0.15294 0.16213 0.24610 0.25710 Eigenvalues --- 0.25769 0.26181 0.26587 0.27049 0.27109 Eigenvalues --- 0.27799 0.28121 0.37867 0.39615 0.46666 Eigenvalues --- 0.50040 0.51313 0.52061 0.53462 0.54297 Eigenvalues --- 0.68630 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.62060 0.56848 -0.21558 -0.20569 -0.18367 D22 D19 A23 A29 D45 1 0.16286 0.15201 -0.13945 -0.09700 0.08680 RFO step: Lambda0=2.808145578D-05 Lambda=-1.32007081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.09291738 RMS(Int)= 0.00390763 Iteration 2 RMS(Cart)= 0.00455315 RMS(Int)= 0.00113846 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00113845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72592 0.00593 0.00000 0.03782 0.03771 2.76363 R2 2.80095 -0.00862 0.00000 -0.05845 -0.05866 2.74229 R3 2.57555 0.00735 0.00000 0.03148 0.03034 2.60589 R4 2.79277 -0.00833 0.00000 -0.05765 -0.05757 2.73519 R5 2.59467 0.00635 0.00000 0.01831 0.01952 2.61419 R6 2.52503 0.01845 0.00000 0.06223 0.06246 2.58749 R7 2.06167 -0.00001 0.00000 -0.00214 -0.00214 2.05954 R8 2.76559 -0.00789 0.00000 -0.04792 -0.04778 2.71781 R9 2.05908 0.00012 0.00000 -0.00107 -0.00107 2.05801 R10 2.52320 0.01860 0.00000 0.06281 0.06272 2.58592 R11 2.05926 0.00011 0.00000 -0.00111 -0.00111 2.05815 R12 2.06146 -0.00001 0.00000 -0.00202 -0.00202 2.05943 R13 2.04499 0.00036 0.00000 0.00553 0.00553 2.05052 R14 2.05708 -0.00003 0.00000 -0.00225 -0.00225 2.05483 R15 4.66470 -0.00159 0.00000 -0.16512 -0.16385 4.50085 R16 2.05515 0.00062 0.00000 -0.00029 -0.00029 2.05487 R17 2.06101 -0.00028 0.00000 -0.00927 -0.00927 2.05175 R18 4.26009 0.00367 0.00000 0.13975 0.13839 4.39848 R19 2.70963 0.00043 0.00000 0.00025 0.00025 2.70988 R20 2.68987 0.00067 0.00000 0.00224 0.00224 2.69211 A1 2.04803 0.00183 0.00000 0.00703 0.00815 2.05617 A2 2.15106 -0.00163 0.00000 -0.03109 -0.03341 2.11766 A3 2.07494 -0.00032 0.00000 0.02407 0.02516 2.10010 A4 2.05657 0.00135 0.00000 0.00711 0.00643 2.06299 A5 2.14197 -0.00242 0.00000 -0.04585 -0.04608 2.09590 A6 2.07429 0.00094 0.00000 0.03790 0.03881 2.11310 A7 2.12784 -0.00041 0.00000 -0.00728 -0.00728 2.12055 A8 2.03093 -0.00013 0.00000 0.02016 0.02013 2.05106 A9 2.12391 0.00054 0.00000 -0.01250 -0.01255 2.11136 A10 2.10024 -0.00108 0.00000 0.00071 0.00084 2.10109 A11 2.13532 0.00081 0.00000 -0.01738 -0.01744 2.11787 A12 2.04762 0.00027 0.00000 0.01666 0.01659 2.06421 A13 2.10111 -0.00116 0.00000 0.00099 0.00078 2.10188 A14 2.04683 0.00032 0.00000 0.01668 0.01678 2.06361 A15 2.13525 0.00084 0.00000 -0.01768 -0.01758 2.11767 A16 2.13023 -0.00055 0.00000 -0.00747 -0.00800 2.12223 A17 2.02803 -0.00010 0.00000 0.02190 0.02213 2.05016 A18 2.12451 0.00066 0.00000 -0.01413 -0.01388 2.11063 A19 2.24492 -0.00068 0.00000 -0.02423 -0.02607 2.21885 A20 2.08096 -0.00066 0.00000 -0.00071 0.00043 2.08139 A21 1.59136 0.00176 0.00000 0.00876 0.00563 1.59698 A22 1.92394 0.00127 0.00000 0.01364 0.01353 1.93747 A23 1.35736 -0.00172 0.00000 0.04860 0.05195 1.40931 A24 2.04207 -0.00016 0.00000 -0.02713 -0.02682 2.01525 A25 2.19718 -0.00023 0.00000 -0.01071 -0.01054 2.18663 A26 2.06797 -0.00033 0.00000 0.02024 0.01955 2.08752 A27 1.66863 0.00093 0.00000 -0.05113 -0.05174 1.61689 A28 1.94583 0.00017 0.00000 0.00323 0.00330 1.94913 A29 1.47797 -0.00046 0.00000 0.01284 0.01042 1.48839 A30 1.93497 0.00046 0.00000 0.00798 0.01088 1.94586 A31 1.33708 0.00102 0.00000 -0.02085 -0.02486 1.31222 A32 1.68341 -0.00003 0.00000 0.03831 0.03857 1.72198 A33 2.20927 -0.00081 0.00000 -0.03610 -0.03465 2.17461 A34 1.73903 0.00059 0.00000 0.04058 0.04141 1.78044 A35 2.08287 -0.00102 0.00000 -0.00382 -0.00393 2.07894 A36 2.19581 0.00056 0.00000 -0.01049 -0.01121 2.18460 D1 -0.03538 -0.00014 0.00000 0.00197 0.00088 -0.03450 D2 -3.02090 0.00074 0.00000 0.00459 0.00329 -3.01761 D3 2.95934 -0.00111 0.00000 0.00433 0.00239 2.96173 D4 -0.02618 -0.00024 0.00000 0.00695 0.00481 -0.02137 D5 -0.02022 -0.00012 0.00000 0.01049 0.01112 -0.00910 D6 -3.13118 -0.00032 0.00000 -0.00004 -0.00008 -3.13126 D7 -3.02157 0.00093 0.00000 0.01299 0.01471 -3.00686 D8 0.15065 0.00073 0.00000 0.00246 0.00352 0.15417 D9 0.68965 -0.00054 0.00000 -0.02673 -0.02757 0.66208 D10 -2.75518 -0.00063 0.00000 -0.07432 -0.07388 -2.82906 D11 -0.62356 0.00011 0.00000 -0.10139 -0.10223 -0.72579 D12 -2.60096 -0.00136 0.00000 -0.02579 -0.02753 -2.62849 D13 0.23739 -0.00145 0.00000 -0.07337 -0.07384 0.16355 D14 2.36902 -0.00071 0.00000 -0.10045 -0.10219 2.26682 D15 0.07233 0.00017 0.00000 -0.01531 -0.01439 0.05794 D16 -3.10311 0.00034 0.00000 -0.00304 -0.00256 -3.10567 D17 3.06407 -0.00098 0.00000 -0.02543 -0.02466 3.03941 D18 -0.11137 -0.00081 0.00000 -0.01316 -0.01283 -0.12420 D19 -0.79437 -0.00085 0.00000 0.06747 0.06639 -0.72798 D20 2.78177 0.00028 0.00000 0.02949 0.02801 2.80979 D21 0.73248 -0.00076 0.00000 0.04582 0.04199 0.77447 D22 2.50481 0.00000 0.00000 0.07283 0.07191 2.57672 D23 -0.20224 0.00113 0.00000 0.03486 0.03354 -0.16870 D24 -2.25153 0.00009 0.00000 0.05119 0.04752 -2.20401 D25 -0.05195 -0.00003 0.00000 0.01536 0.01519 -0.03676 D26 3.09363 0.00009 0.00000 0.01761 0.01722 3.11085 D27 3.12529 -0.00020 0.00000 0.00182 0.00232 3.12761 D28 -0.01232 -0.00008 0.00000 0.00406 0.00435 -0.00797 D29 -0.00659 -0.00011 0.00000 -0.00195 -0.00239 -0.00897 D30 3.13811 0.00010 0.00000 0.00126 0.00126 3.13936 D31 3.13122 -0.00022 0.00000 -0.00417 -0.00443 3.12678 D32 -0.00728 -0.00001 0.00000 -0.00095 -0.00079 -0.00807 D33 0.04294 0.00014 0.00000 -0.01143 -0.01120 0.03174 D34 -3.13096 0.00033 0.00000 0.00032 0.00100 -3.12996 D35 -3.10191 -0.00009 0.00000 -0.01474 -0.01490 -3.11681 D36 0.00737 0.00010 0.00000 -0.00300 -0.00269 0.00468 D37 0.72919 0.00076 0.00000 0.09702 0.09684 0.82602 D38 2.44681 0.00146 0.00000 0.12863 0.12841 2.57522 D39 -1.30900 0.00140 0.00000 0.12052 0.12089 -1.18811 D40 -1.52882 0.00167 0.00000 0.13174 0.13109 -1.39773 D41 0.18880 0.00237 0.00000 0.16335 0.16267 0.35147 D42 2.71618 0.00231 0.00000 0.15524 0.15514 2.87132 D43 2.89275 0.00103 0.00000 0.09170 0.09116 2.98392 D44 -1.67281 0.00173 0.00000 0.12331 0.12274 -1.55007 D45 0.85457 0.00167 0.00000 0.11520 0.11521 0.96978 D46 -0.74136 -0.00134 0.00000 -0.09719 -0.09807 -0.83943 D47 -2.38897 -0.00133 0.00000 -0.12467 -0.12444 -2.51341 D48 1.43467 -0.00184 0.00000 -0.14996 -0.15065 1.28402 D49 1.45117 -0.00164 0.00000 -0.10501 -0.10547 1.34570 D50 -0.19644 -0.00163 0.00000 -0.13249 -0.13184 -0.32828 D51 -2.65599 -0.00214 0.00000 -0.15778 -0.15805 -2.81404 D52 -2.89486 -0.00161 0.00000 -0.09639 -0.09733 -2.99219 D53 1.74072 -0.00160 0.00000 -0.12387 -0.12370 1.61702 D54 -0.71883 -0.00211 0.00000 -0.14916 -0.14991 -0.86874 Item Value Threshold Converged? Maximum Force 0.018605 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.467490 0.001800 NO RMS Displacement 0.093593 0.001200 NO Predicted change in Energy=-8.851135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806686 0.746606 -0.376522 2 6 0 -0.797023 -0.715386 -0.411839 3 6 0 -1.974968 -1.418525 0.049695 4 6 0 -3.099897 -0.746224 0.446383 5 6 0 -3.122409 0.691768 0.456277 6 6 0 -2.016894 1.404830 0.079543 7 6 0 0.341860 1.476857 -0.598227 8 6 0 0.374106 -1.394470 -0.696475 9 1 0 -1.942971 -2.507914 0.050798 10 1 0 -3.994615 -1.278319 0.766363 11 1 0 -4.036200 1.190613 0.776178 12 1 0 -2.021384 2.494528 0.094232 13 1 0 1.130627 1.256992 -1.310210 14 1 0 1.093492 -1.112669 -1.461646 15 1 0 0.466161 -2.441875 -0.425746 16 1 0 0.378991 2.517249 -0.284247 17 16 0 1.631615 -0.035511 0.714020 18 8 0 2.872660 0.065535 0.002700 19 8 0 1.504580 -0.194255 2.124041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462450 0.000000 3 C 2.496865 1.447402 0.000000 4 C 2.857364 2.457789 1.369239 0.000000 5 C 2.461531 2.853266 2.436240 1.438202 0.000000 6 C 1.451158 2.494967 2.823824 2.436083 1.368411 7 C 1.378977 2.477443 3.764403 4.228356 3.705334 8 C 2.465937 1.383371 2.464852 3.714168 4.231648 9 H 3.473564 2.177243 1.089859 2.144415 3.434159 10 H 3.945807 3.453932 2.147613 1.089051 2.176726 11 H 3.457690 3.941634 3.403535 2.176411 1.089126 12 H 2.179985 3.472566 3.913581 3.433609 2.143192 13 H 2.210305 2.900548 4.318848 4.999583 4.639857 14 H 2.871423 2.198630 3.434115 4.621620 4.970739 15 H 3.433507 2.139297 2.689312 4.043836 4.845154 16 H 2.132960 3.442268 4.598146 4.825633 4.017531 17 S 2.783218 2.761896 3.919375 4.792072 4.816234 18 O 3.761017 3.774685 5.069924 6.043777 6.044729 19 O 3.532702 3.464049 4.231902 4.931573 4.997549 6 7 8 9 10 6 C 0.000000 7 C 2.455256 0.000000 8 C 3.762336 2.873188 0.000000 9 H 3.913548 4.638974 2.677129 0.000000 10 H 3.403291 5.315836 4.608590 2.496633 0.000000 11 H 2.146808 4.597644 5.319977 4.311250 2.469301 12 H 1.089806 2.664597 4.635504 5.003244 4.310425 13 H 3.443858 1.085086 2.824756 5.047164 6.083425 14 H 4.288073 2.831269 1.087389 3.668011 5.557004 15 H 4.606302 3.924495 1.085737 2.456699 4.761670 16 H 2.666474 1.087372 3.933383 5.545811 5.885451 17 S 3.973508 2.381747 2.327573 4.396625 5.762098 18 O 5.070242 2.959373 2.977118 5.460335 7.039075 19 O 4.374680 3.399305 3.267078 4.640793 5.767116 11 12 13 14 15 11 H 0.000000 12 H 2.494940 0.000000 13 H 5.572568 3.665942 0.000000 14 H 6.051999 5.013490 2.374786 0.000000 15 H 5.908539 5.552146 3.860753 1.798172 0.000000 16 H 4.730578 2.430137 1.790475 3.882407 4.961908 17 S 5.799256 4.486607 2.453377 2.486638 2.906534 18 O 7.042471 5.464435 2.485554 2.588033 3.501701 19 O 5.868120 4.876689 3.747004 3.724195 3.554085 16 17 18 19 16 H 0.000000 17 S 3.013667 0.000000 18 O 3.508792 1.434007 0.000000 19 O 3.797243 1.424604 2.537562 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 -0.688805 0.786301 -0.517573 2 6 0 -0.672693 -0.671320 -0.635229 3 6 0 -1.810814 -1.410748 -0.132338 4 6 0 -2.909060 -0.772793 0.379213 5 6 0 -2.939634 0.662145 0.471107 6 6 0 -1.867841 1.406056 0.058305 7 6 0 0.436742 1.539220 -0.778024 8 6 0 0.479582 -1.321789 -1.038798 9 1 0 -1.772141 -2.498149 -0.194439 10 1 0 -3.775698 -1.330760 0.730840 11 1 0 -3.831624 1.133295 0.881677 12 1 0 -1.877964 2.493167 0.134224 13 1 0 1.174655 1.367066 -1.554723 14 1 0 1.141459 -0.990824 -1.835539 15 1 0 0.596924 -2.381602 -0.834219 16 1 0 0.489549 2.560946 -0.409698 17 16 0 1.825099 -0.030461 0.353915 18 8 0 3.012232 0.122297 -0.435867 19 8 0 1.798818 -0.268323 1.758275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075644 0.6808787 0.6320419 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 336.1670613909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 0.031995 0.008698 0.010139 Ang= 3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.681415668163E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 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 0.001345266 -0.005153464 -0.004519931 2 6 0.005424004 0.006562699 -0.003803622 3 6 -0.012204394 0.004581281 0.005363448 4 6 0.010526818 -0.008116369 -0.003403589 5 6 0.009975030 0.008312513 -0.003196198 6 6 -0.011366425 -0.005434669 0.005433694 7 6 -0.000496190 -0.002627955 0.006109622 8 6 -0.000607018 0.003033224 0.006396115 9 1 -0.000348446 0.000176674 -0.000143240 10 1 0.000237185 -0.000179409 -0.000199013 11 1 0.000203284 0.000174538 -0.000230089 12 1 -0.000264180 -0.000223444 -0.000040387 13 1 -0.002292039 -0.002116647 -0.000924531 14 1 -0.001356496 0.001967972 0.001043644 15 1 0.000575841 -0.000508099 -0.001380750 16 1 0.001200135 -0.000250523 -0.000764203 17 16 0.005143170 0.000055990 -0.006632194 18 8 -0.000704122 -0.000564692 0.001154858 19 8 -0.004991421 0.000310379 -0.000263632 ------------------------------------------------------------------- Cartesian Forces: Max 0.012204394 RMS 0.004402852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012723264 RMS 0.002105785 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06698 -0.00084 0.00435 0.00875 0.01113 Eigenvalues --- 0.01144 0.01248 0.01596 0.01732 0.02202 Eigenvalues --- 0.02309 0.02644 0.02713 0.02795 0.02964 Eigenvalues --- 0.03381 0.03433 0.03556 0.04187 0.04431 Eigenvalues --- 0.04843 0.05055 0.05196 0.06239 0.09703 Eigenvalues --- 0.10254 0.10503 0.10906 0.11338 0.11556 Eigenvalues --- 0.14997 0.15306 0.16192 0.25702 0.25738 Eigenvalues --- 0.25890 0.26175 0.26925 0.27035 0.27254 Eigenvalues --- 0.27956 0.28122 0.37496 0.39853 0.46674 Eigenvalues --- 0.50042 0.51316 0.52001 0.53471 0.54301 Eigenvalues --- 0.69220 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.63011 -0.56007 0.21442 0.20576 0.17930 D22 D19 A23 A29 D24 1 -0.16010 -0.15105 0.14259 0.09282 -0.08151 RFO step: Lambda0=8.455082248D-05 Lambda=-7.10476630D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.10869022 RMS(Int)= 0.01064348 Iteration 2 RMS(Cart)= 0.01090772 RMS(Int)= 0.00155227 Iteration 3 RMS(Cart)= 0.00013700 RMS(Int)= 0.00154607 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00154607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76363 -0.00661 0.00000 -0.04054 -0.04169 2.72194 R2 2.74229 0.00196 0.00000 0.02705 0.02676 2.76905 R3 2.60589 -0.00214 0.00000 -0.00491 -0.00619 2.59970 R4 2.73519 0.00257 0.00000 0.03468 0.03457 2.76976 R5 2.61419 -0.00328 0.00000 -0.01155 -0.01102 2.60317 R6 2.58749 -0.01272 0.00000 -0.05501 -0.05470 2.53279 R7 2.05954 -0.00019 0.00000 0.00009 0.00009 2.05962 R8 2.71781 0.00242 0.00000 0.03385 0.03427 2.75208 R9 2.05801 -0.00017 0.00000 0.00170 0.00170 2.05971 R10 2.58592 -0.01238 0.00000 -0.05401 -0.05389 2.53203 R11 2.05815 -0.00016 0.00000 0.00155 0.00155 2.05970 R12 2.05943 -0.00022 0.00000 -0.00019 -0.00019 2.05924 R13 2.05052 -0.00063 0.00000 0.00579 0.00579 2.05630 R14 2.05483 -0.00042 0.00000 -0.00638 -0.00638 2.04846 R15 4.50085 -0.00308 0.00000 -0.09998 -0.09878 4.40206 R16 2.05487 -0.00112 0.00000 -0.00321 -0.00321 2.05166 R17 2.05175 0.00019 0.00000 -0.00525 -0.00525 2.04650 R18 4.39848 -0.00449 0.00000 0.06057 0.06028 4.45875 R19 2.70988 -0.00122 0.00000 -0.00782 -0.00782 2.70206 R20 2.69211 0.00015 0.00000 0.00053 0.00053 2.69264 A1 2.05617 -0.00040 0.00000 0.00805 0.00899 2.06517 A2 2.11766 -0.00092 0.00000 -0.03497 -0.03820 2.07946 A3 2.10010 0.00124 0.00000 0.02457 0.02668 2.12678 A4 2.06299 -0.00078 0.00000 -0.00253 -0.00294 2.06005 A5 2.09590 0.00120 0.00000 -0.00654 -0.00828 2.08762 A6 2.11310 -0.00049 0.00000 0.00554 0.00749 2.12059 A7 2.12055 -0.00001 0.00000 -0.00562 -0.00600 2.11455 A8 2.05106 0.00028 0.00000 -0.00974 -0.00956 2.04150 A9 2.11136 -0.00027 0.00000 0.01552 0.01569 2.12705 A10 2.10109 0.00068 0.00000 0.00564 0.00582 2.10691 A11 2.11787 -0.00065 0.00000 0.00910 0.00901 2.12688 A12 2.06421 -0.00003 0.00000 -0.01474 -0.01483 2.04938 A13 2.10188 0.00063 0.00000 0.00428 0.00426 2.10614 A14 2.06361 -0.00003 0.00000 -0.01394 -0.01393 2.04968 A15 2.11767 -0.00060 0.00000 0.00967 0.00968 2.12735 A16 2.12223 -0.00011 0.00000 -0.00869 -0.00938 2.11285 A17 2.05016 0.00030 0.00000 -0.00840 -0.00806 2.04210 A18 2.11063 -0.00019 0.00000 0.01708 0.01744 2.12807 A19 2.21885 -0.00136 0.00000 -0.05771 -0.05922 2.15963 A20 2.08139 0.00045 0.00000 0.03589 0.03672 2.11811 A21 1.59698 0.00123 0.00000 -0.00913 -0.01068 1.58630 A22 1.93747 0.00067 0.00000 0.01290 0.01351 1.95098 A23 1.40931 -0.00038 0.00000 0.06118 0.06471 1.47402 A24 2.01525 -0.00072 0.00000 -0.04515 -0.04503 1.97022 A25 2.18663 -0.00083 0.00000 -0.03490 -0.03611 2.15052 A26 2.08752 0.00014 0.00000 0.03563 0.03559 2.12310 A27 1.61689 0.00118 0.00000 -0.03999 -0.03989 1.57700 A28 1.94913 0.00054 0.00000 0.01489 0.01510 1.96424 A29 1.48839 -0.00117 0.00000 -0.02198 -0.02397 1.46442 A30 1.94586 0.00009 0.00000 0.01305 0.01394 1.95980 A31 1.31222 -0.00117 0.00000 -0.03308 -0.03712 1.27510 A32 1.72198 0.00156 0.00000 0.11969 0.12024 1.84222 A33 2.17461 -0.00205 0.00000 -0.12882 -0.13214 2.04247 A34 1.78044 0.00058 0.00000 0.07295 0.07405 1.85449 A35 2.07894 -0.00080 0.00000 -0.05177 -0.06071 2.01823 A36 2.18460 0.00117 0.00000 0.02062 0.02427 2.20887 D1 -0.03450 0.00039 0.00000 0.02997 0.02931 -0.00519 D2 -3.01761 0.00095 0.00000 0.05421 0.05281 -2.96480 D3 2.96173 -0.00010 0.00000 0.01385 0.01346 2.97520 D4 -0.02137 0.00046 0.00000 0.03809 0.03696 0.01558 D5 -0.00910 -0.00037 0.00000 -0.01580 -0.01551 -0.02461 D6 -3.13126 -0.00019 0.00000 -0.01572 -0.01582 3.13611 D7 -3.00686 0.00031 0.00000 0.00532 0.00647 -3.00040 D8 0.15417 0.00048 0.00000 0.00540 0.00616 0.16033 D9 0.66208 0.00089 0.00000 -0.02286 -0.02415 0.63793 D10 -2.82906 0.00015 0.00000 -0.05209 -0.05210 -2.88116 D11 -0.72579 0.00027 0.00000 -0.09947 -0.10103 -0.82682 D12 -2.62849 0.00024 0.00000 -0.04091 -0.04230 -2.67079 D13 0.16355 -0.00049 0.00000 -0.07014 -0.07025 0.09331 D14 2.26682 -0.00038 0.00000 -0.11752 -0.11918 2.14765 D15 0.05794 -0.00014 0.00000 -0.02707 -0.02651 0.03143 D16 -3.10567 -0.00014 0.00000 -0.01861 -0.01848 -3.12416 D17 3.03941 -0.00055 0.00000 -0.05271 -0.05199 2.98742 D18 -0.12420 -0.00054 0.00000 -0.04425 -0.04397 -0.16816 D19 -0.72798 0.00010 0.00000 0.07489 0.07417 -0.65381 D20 2.80979 0.00044 0.00000 0.02107 0.02086 2.83065 D21 0.77447 -0.00050 0.00000 0.01980 0.01936 0.79383 D22 2.57672 0.00070 0.00000 0.10062 0.09953 2.67626 D23 -0.16870 0.00104 0.00000 0.04680 0.04623 -0.12247 D24 -2.20401 0.00010 0.00000 0.04553 0.04473 -2.15929 D25 -0.03676 -0.00011 0.00000 0.00846 0.00840 -0.02836 D26 3.11085 -0.00007 0.00000 0.01003 0.00981 3.12066 D27 3.12761 -0.00012 0.00000 0.00004 0.00032 3.12792 D28 -0.00797 -0.00008 0.00000 0.00160 0.00172 -0.00624 D29 -0.00897 0.00009 0.00000 0.00694 0.00658 -0.00239 D30 3.13936 0.00003 0.00000 0.00516 0.00506 -3.13876 D31 3.12678 0.00005 0.00000 0.00550 0.00532 3.13210 D32 -0.00807 -0.00001 0.00000 0.00372 0.00379 -0.00427 D33 0.03174 0.00018 0.00000 -0.00267 -0.00263 0.02911 D34 -3.12996 0.00000 0.00000 -0.00304 -0.00261 -3.13257 D35 -3.11681 0.00024 0.00000 -0.00093 -0.00114 -3.11794 D36 0.00468 0.00006 0.00000 -0.00130 -0.00111 0.00356 D37 0.82602 -0.00075 0.00000 0.08081 0.08220 0.90823 D38 2.57522 -0.00065 0.00000 0.12425 0.12454 2.69976 D39 -1.18811 0.00104 0.00000 0.16931 0.16547 -1.02264 D40 -1.39773 0.00082 0.00000 0.14343 0.14491 -1.25282 D41 0.35147 0.00093 0.00000 0.18688 0.18725 0.53872 D42 2.87132 0.00262 0.00000 0.23194 0.22818 3.09950 D43 2.98392 0.00025 0.00000 0.10137 0.10341 3.08733 D44 -1.55007 0.00035 0.00000 0.14481 0.14574 -1.40433 D45 0.96978 0.00204 0.00000 0.18987 0.18668 1.15646 D46 -0.83943 0.00136 0.00000 -0.05860 -0.05993 -0.89937 D47 -2.51341 0.00008 0.00000 -0.16044 -0.16129 -2.67470 D48 1.28402 -0.00159 0.00000 -0.22406 -0.22206 1.06195 D49 1.34570 0.00045 0.00000 -0.09084 -0.09160 1.25410 D50 -0.32828 -0.00083 0.00000 -0.19268 -0.19296 -0.52124 D51 -2.81404 -0.00250 0.00000 -0.25630 -0.25373 -3.06777 D52 -2.99219 0.00057 0.00000 -0.08253 -0.08395 -3.07615 D53 1.61702 -0.00070 0.00000 -0.18437 -0.18531 1.43170 D54 -0.86874 -0.00237 0.00000 -0.24799 -0.24608 -1.11483 Item Value Threshold Converged? Maximum Force 0.012723 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.697367 0.001800 NO RMS Displacement 0.114680 0.001200 NO Predicted change in Energy=-5.801773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804391 0.730560 -0.408597 2 6 0 -0.795475 -0.708732 -0.464048 3 6 0 -1.976745 -1.424309 0.026680 4 6 0 -3.050000 -0.761859 0.480192 5 6 0 -3.059171 0.693564 0.531013 6 6 0 -1.993340 1.398324 0.127734 7 6 0 0.356955 1.418479 -0.674298 8 6 0 0.374834 -1.371164 -0.762670 9 1 0 -1.944756 -2.513197 -0.007814 10 1 0 -3.941796 -1.281944 0.829774 11 1 0 -3.958705 1.177154 0.911751 12 1 0 -1.974902 2.487247 0.164632 13 1 0 1.083517 1.111021 -1.423728 14 1 0 1.097211 -1.005610 -1.486041 15 1 0 0.504250 -2.423495 -0.542102 16 1 0 0.463722 2.465935 -0.416447 17 16 0 1.557589 0.010284 0.740590 18 8 0 2.906700 0.052276 0.268713 19 8 0 1.135549 -0.054705 2.099987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440388 0.000000 3 C 2.491453 1.465695 0.000000 4 C 2.839017 2.444850 1.340295 0.000000 5 C 2.443004 2.842692 2.431333 1.456338 0.000000 6 C 1.465319 2.494950 2.824490 2.430462 1.339894 7 C 1.375701 2.428442 3.744191 4.206431 3.694346 8 C 2.435812 1.377539 2.481092 3.693974 4.210594 9 H 3.461650 2.187485 1.089905 2.127652 3.437379 10 H 3.927727 3.449910 2.127594 1.089952 2.184242 11 H 3.448545 3.931337 3.388086 2.184435 1.089946 12 H 2.187382 3.464184 3.913988 3.436874 2.127716 13 H 2.177025 2.786234 4.230458 4.921235 4.599689 14 H 2.791283 2.171375 3.451498 4.596178 4.922521 15 H 3.417371 2.153088 2.734450 4.054480 4.854441 16 H 2.149349 3.415605 4.613701 4.854777 4.055830 17 S 2.723670 2.739534 3.880623 4.679090 4.671751 18 O 3.832886 3.849957 5.107535 6.015797 6.005969 19 O 3.266956 3.275803 3.982560 4.543415 4.540623 6 7 8 9 10 6 C 0.000000 7 C 2.483455 0.000000 8 C 3.751151 2.791100 0.000000 9 H 3.914171 4.604363 2.693426 0.000000 10 H 3.387208 5.294693 4.601861 2.491126 0.000000 11 H 2.127500 4.604205 5.298789 4.303520 2.460521 12 H 1.089704 2.698819 4.611776 5.003508 4.303241 13 H 3.457836 1.088149 2.664671 4.930538 6.004858 14 H 4.234936 2.661412 1.085691 3.702910 5.552563 15 H 4.614427 3.847069 1.082959 2.508214 4.790877 16 H 2.733694 1.083997 3.853713 5.546126 5.916777 17 S 3.861521 2.329472 2.359470 4.381152 5.649871 18 O 5.083514 3.042528 3.082252 5.494974 6.999773 19 O 3.973792 3.236223 3.241382 4.469372 5.375778 11 12 13 14 15 11 H 0.000000 12 H 2.491988 0.000000 13 H 5.557233 3.710905 0.000000 14 H 6.006343 4.935854 2.117592 0.000000 15 H 5.915769 5.546265 3.688579 1.803614 0.000000 16 H 4.794051 2.506989 1.798486 3.687406 4.891213 17 S 5.640955 4.352650 2.473992 2.490356 2.945862 18 O 6.986603 5.456185 2.703571 2.733593 3.543816 19 O 5.374086 4.458927 3.711899 3.710160 3.604211 16 17 18 19 16 H 0.000000 17 S 2.926688 0.000000 18 O 3.501904 1.429871 0.000000 19 O 3.624558 1.424886 2.549899 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 -0.644338 0.712479 -0.645138 2 6 0 -0.655380 -0.727865 -0.643364 3 6 0 -1.809325 -1.407134 -0.047323 4 6 0 -2.842432 -0.712534 0.449276 5 6 0 -2.831771 0.743749 0.442256 6 6 0 -1.787296 1.417248 -0.058530 7 6 0 0.504412 1.373217 -1.014399 8 6 0 0.484880 -1.417725 -0.991955 9 1 0 -1.791996 -2.496878 -0.040216 10 1 0 -3.714765 -1.206045 0.877619 11 1 0 -3.698421 1.254372 0.861974 12 1 0 -1.754153 2.506418 -0.066577 13 1 0 1.175906 1.026521 -1.797321 14 1 0 1.161531 -1.090910 -1.775575 15 1 0 0.616822 -2.462296 -0.738456 16 1 0 0.639937 2.428391 -0.806336 17 16 0 1.780687 0.005014 0.373255 18 8 0 3.095745 0.009685 -0.188112 19 8 0 1.449460 -0.000735 1.759096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046833 0.7069061 0.6629085 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 338.3489235261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998468 0.053085 0.014287 0.006319 Ang= 6.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.513251687676E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0001 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 -0.007216287 0.011073142 -0.000936843 2 6 -0.005629083 -0.013414777 0.001505295 3 6 0.017028300 -0.006146801 -0.006941683 4 6 -0.013707374 0.011146971 0.006002016 5 6 -0.014015714 -0.012036475 0.005246450 6 6 0.017597139 0.006767787 -0.006987535 7 6 0.003462274 0.002413726 0.003309066 8 6 0.001877134 0.001321609 0.004627367 9 1 0.000330944 -0.000240547 -0.000327978 10 1 -0.000432310 0.000228245 0.000132534 11 1 -0.000399721 -0.000255716 0.000205902 12 1 0.000444428 0.000311246 -0.000114385 13 1 -0.000354992 0.000822982 -0.000306472 14 1 0.000746193 -0.001119683 -0.000592512 15 1 -0.000696556 -0.000285965 -0.001039320 16 1 -0.000098294 0.000101299 0.000056124 17 16 0.004938212 -0.000970140 -0.003697181 18 8 -0.001550182 -0.000034601 0.000056837 19 8 -0.002324111 0.000317698 -0.000197683 ------------------------------------------------------------------- Cartesian Forces: Max 0.017597139 RMS 0.005915987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017914374 RMS 0.002799380 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06661 0.00228 0.00476 0.00909 0.01121 Eigenvalues --- 0.01158 0.01249 0.01592 0.01727 0.02199 Eigenvalues --- 0.02310 0.02643 0.02709 0.02793 0.02962 Eigenvalues --- 0.03326 0.03406 0.03560 0.04182 0.04433 Eigenvalues --- 0.04874 0.05044 0.05194 0.06238 0.09727 Eigenvalues --- 0.10096 0.10599 0.10906 0.11358 0.11526 Eigenvalues --- 0.14976 0.15311 0.16103 0.25707 0.25759 Eigenvalues --- 0.26121 0.26169 0.27002 0.27013 0.27535 Eigenvalues --- 0.28122 0.28414 0.37142 0.39895 0.46572 Eigenvalues --- 0.50043 0.51316 0.51915 0.53462 0.54300 Eigenvalues --- 0.69760 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 -0.63711 -0.55494 0.21193 0.20588 0.17493 D22 D19 A23 A29 D24 1 -0.15584 -0.14916 0.14746 0.08761 -0.08335 RFO step: Lambda0=1.743536675D-04 Lambda=-4.06412446D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03891036 RMS(Int)= 0.00159956 Iteration 2 RMS(Cart)= 0.00146871 RMS(Int)= 0.00058079 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00058079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 0.01092 0.00000 0.06086 0.06070 2.78264 R2 2.76905 -0.00427 0.00000 -0.03704 -0.03705 2.73200 R3 2.59970 0.00361 0.00000 0.00299 0.00252 2.60221 R4 2.76976 -0.00388 0.00000 -0.03587 -0.03586 2.73390 R5 2.60317 0.00150 0.00000 -0.00539 -0.00508 2.59809 R6 2.53279 0.01725 0.00000 0.05100 0.05101 2.58380 R7 2.05962 0.00026 0.00000 -0.00074 -0.00074 2.05888 R8 2.75208 -0.00336 0.00000 -0.03445 -0.03445 2.71763 R9 2.05971 0.00029 0.00000 -0.00112 -0.00112 2.05859 R10 2.53203 0.01791 0.00000 0.05285 0.05284 2.58487 R11 2.05970 0.00029 0.00000 -0.00126 -0.00126 2.05844 R12 2.05924 0.00031 0.00000 -0.00039 -0.00039 2.05885 R13 2.05630 -0.00026 0.00000 -0.00107 -0.00107 2.05523 R14 2.04846 0.00010 0.00000 -0.00319 -0.00319 2.04527 R15 4.40206 0.00029 0.00000 0.12698 0.12720 4.52927 R16 2.05166 0.00051 0.00000 0.00559 0.00559 2.05725 R17 2.04650 -0.00002 0.00000 0.00151 0.00151 2.04800 R18 4.45875 -0.00066 0.00000 -0.05840 -0.05843 4.40032 R19 2.70206 -0.00148 0.00000 -0.00811 -0.00811 2.69396 R20 2.69264 0.00049 0.00000 -0.00026 -0.00026 2.69238 A1 2.06517 0.00050 0.00000 -0.00541 -0.00539 2.05978 A2 2.07946 -0.00034 0.00000 -0.00583 -0.00656 2.07290 A3 2.12678 -0.00030 0.00000 0.00460 0.00439 2.13117 A4 2.06005 0.00101 0.00000 -0.00118 -0.00135 2.05870 A5 2.08762 -0.00089 0.00000 -0.00772 -0.00740 2.08022 A6 2.12059 -0.00021 0.00000 0.00717 0.00700 2.12759 A7 2.11455 0.00006 0.00000 0.00447 0.00450 2.11905 A8 2.04150 -0.00047 0.00000 0.00934 0.00932 2.05082 A9 2.12705 0.00041 0.00000 -0.01384 -0.01385 2.11320 A10 2.10691 -0.00093 0.00000 -0.00216 -0.00215 2.10476 A11 2.12688 0.00089 0.00000 -0.00996 -0.00997 2.11691 A12 2.04938 0.00004 0.00000 0.01212 0.01211 2.06148 A13 2.10614 -0.00083 0.00000 -0.00165 -0.00166 2.10448 A14 2.04968 -0.00003 0.00000 0.01198 0.01199 2.06167 A15 2.12735 0.00085 0.00000 -0.01034 -0.01034 2.11701 A16 2.11285 0.00018 0.00000 0.00591 0.00590 2.11875 A17 2.04210 -0.00056 0.00000 0.00818 0.00819 2.05029 A18 2.12807 0.00038 0.00000 -0.01413 -0.01412 2.11395 A19 2.15963 -0.00011 0.00000 -0.01567 -0.01590 2.14373 A20 2.11811 -0.00002 0.00000 0.01632 0.01650 2.13461 A21 1.58630 0.00015 0.00000 0.00525 0.00555 1.59185 A22 1.95098 -0.00005 0.00000 0.00145 0.00143 1.95241 A23 1.47402 -0.00076 0.00000 -0.01943 -0.01924 1.45477 A24 1.97022 0.00107 0.00000 0.00190 0.00119 1.97141 A25 2.15052 0.00087 0.00000 -0.00381 -0.00357 2.14695 A26 2.12310 -0.00095 0.00000 0.00343 0.00176 2.12487 A27 1.57700 0.00094 0.00000 0.03681 0.03689 1.61389 A28 1.96424 -0.00029 0.00000 -0.01468 -0.01452 1.94972 A29 1.46442 -0.00093 0.00000 -0.02319 -0.02300 1.44142 A30 1.95980 0.00132 0.00000 0.02847 0.02775 1.98754 A31 1.27510 0.00305 0.00000 -0.00305 -0.00393 1.27117 A32 1.84222 -0.00003 0.00000 0.07846 0.07785 1.92007 A33 2.04247 -0.00221 0.00000 -0.09609 -0.09751 1.94496 A34 1.85449 0.00017 0.00000 0.04133 0.04085 1.89534 A35 2.01823 -0.00218 0.00000 -0.05983 -0.06260 1.95563 A36 2.20887 0.00169 0.00000 0.02900 0.03098 2.23985 D1 -0.00519 0.00019 0.00000 0.01707 0.01696 0.01177 D2 -2.96480 0.00074 0.00000 0.02671 0.02640 -2.93839 D3 2.97520 -0.00080 0.00000 -0.02758 -0.02728 2.94792 D4 0.01558 -0.00025 0.00000 -0.01794 -0.01783 -0.00225 D5 -0.02461 -0.00034 0.00000 -0.01454 -0.01439 -0.03901 D6 3.13611 -0.00039 0.00000 -0.01267 -0.01255 3.12356 D7 -3.00040 0.00067 0.00000 0.03243 0.03251 -2.96788 D8 0.16033 0.00063 0.00000 0.03430 0.03435 0.19468 D9 0.63793 0.00151 0.00000 0.02516 0.02500 0.66293 D10 -2.88116 0.00092 0.00000 0.03269 0.03227 -2.84889 D11 -0.82682 0.00232 0.00000 0.04416 0.04348 -0.78334 D12 -2.67079 0.00056 0.00000 -0.02213 -0.02212 -2.69292 D13 0.09331 -0.00003 0.00000 -0.01461 -0.01486 0.07845 D14 2.14765 0.00137 0.00000 -0.00313 -0.00365 2.14400 D15 0.03143 0.00008 0.00000 -0.01053 -0.01046 0.02097 D16 -3.12416 0.00006 0.00000 -0.01283 -0.01282 -3.13698 D17 2.98742 -0.00056 0.00000 -0.02202 -0.02179 2.96564 D18 -0.16816 -0.00057 0.00000 -0.02432 -0.02415 -0.19231 D19 -0.65381 -0.00116 0.00000 0.02582 0.02595 -0.62785 D20 2.83065 0.00024 0.00000 0.08382 0.08398 2.91463 D21 0.79383 -0.00172 0.00000 0.02259 0.02279 0.81663 D22 2.67626 -0.00072 0.00000 0.03678 0.03676 2.71301 D23 -0.12247 0.00068 0.00000 0.09478 0.09478 -0.02769 D24 -2.15929 -0.00128 0.00000 0.03355 0.03360 -2.12569 D25 -0.02836 -0.00018 0.00000 0.00045 0.00053 -0.02783 D26 3.12066 -0.00005 0.00000 0.00160 0.00164 3.12230 D27 3.12792 -0.00016 0.00000 0.00267 0.00278 3.13070 D28 -0.00624 -0.00003 0.00000 0.00382 0.00389 -0.00236 D29 -0.00239 0.00006 0.00000 0.00270 0.00271 0.00032 D30 -3.13876 0.00019 0.00000 0.00492 0.00496 -3.13380 D31 3.13210 -0.00006 0.00000 0.00151 0.00155 3.13365 D32 -0.00427 0.00007 0.00000 0.00373 0.00380 -0.00047 D33 0.02911 0.00020 0.00000 0.00454 0.00458 0.03368 D34 -3.13257 0.00023 0.00000 0.00284 0.00293 -3.12964 D35 -3.11794 0.00006 0.00000 0.00229 0.00232 -3.11562 D36 0.00356 0.00010 0.00000 0.00059 0.00067 0.00424 D37 0.90823 -0.00095 0.00000 -0.01373 -0.01375 0.89448 D38 2.69976 -0.00010 0.00000 0.01014 0.01064 2.71040 D39 -1.02264 -0.00009 0.00000 0.04239 0.04078 -0.98186 D40 -1.25282 -0.00086 0.00000 0.00168 0.00198 -1.25084 D41 0.53872 -0.00001 0.00000 0.02555 0.02636 0.56508 D42 3.09950 0.00000 0.00000 0.05781 0.05650 -3.12718 D43 3.08733 -0.00056 0.00000 0.00806 0.00829 3.09561 D44 -1.40433 0.00029 0.00000 0.03193 0.03267 -1.37165 D45 1.15646 0.00030 0.00000 0.06418 0.06281 1.21927 D46 -0.89937 0.00018 0.00000 0.00543 0.00497 -0.89440 D47 -2.67470 -0.00046 0.00000 -0.06756 -0.06801 -2.74271 D48 1.06195 -0.00079 0.00000 -0.09521 -0.09383 0.96812 D49 1.25410 0.00101 0.00000 -0.00150 -0.00215 1.25195 D50 -0.52124 0.00036 0.00000 -0.07449 -0.07512 -0.59636 D51 -3.06777 0.00003 0.00000 -0.10214 -0.10095 3.11446 D52 -3.07615 0.00039 0.00000 -0.02522 -0.02635 -3.10249 D53 1.43170 -0.00026 0.00000 -0.09821 -0.09932 1.33238 D54 -1.11483 -0.00059 0.00000 -0.12586 -0.12515 -1.23997 Item Value Threshold Converged? Maximum Force 0.017914 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.185709 0.001800 NO RMS Displacement 0.038946 0.001200 NO Predicted change in Energy=-2.258601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821327 0.758173 -0.438004 2 6 0 -0.795982 -0.713789 -0.469206 3 6 0 -1.951761 -1.422818 0.035217 4 6 0 -3.048372 -0.754955 0.505191 5 6 0 -3.069474 0.682510 0.542598 6 6 0 -1.992799 1.405770 0.108214 7 6 0 0.343781 1.446603 -0.692576 8 6 0 0.384854 -1.358164 -0.753149 9 1 0 -1.923361 -2.511727 0.012721 10 1 0 -3.924657 -1.290834 0.868051 11 1 0 -3.960850 1.173010 0.931682 12 1 0 -1.994949 2.494713 0.142859 13 1 0 1.066022 1.127078 -1.440312 14 1 0 1.113438 -0.974632 -1.465349 15 1 0 0.508168 -2.422000 -0.587087 16 1 0 0.467924 2.489753 -0.432158 17 16 0 1.585475 -0.026814 0.732840 18 8 0 2.957639 -0.037869 0.346416 19 8 0 1.037276 -0.064177 2.047370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472510 0.000000 3 C 2.501708 1.446717 0.000000 4 C 2.852877 2.454466 1.367286 0.000000 5 C 2.453869 2.853447 2.437032 1.438107 0.000000 6 C 1.445713 2.501663 2.829828 2.437326 1.367854 7 C 1.377033 2.452804 3.746034 4.217607 3.709421 8 C 2.456230 1.374852 2.466874 3.705984 4.216123 9 H 3.479925 2.176193 1.089511 2.143461 3.434748 10 H 3.941430 3.451064 2.145542 1.089361 2.175165 11 H 3.450325 3.941939 3.402707 2.175215 1.089279 12 H 2.174940 3.479458 3.919248 3.435307 2.144406 13 H 2.168593 2.792650 4.217365 4.924964 4.607808 14 H 2.793092 2.169384 3.442095 4.609984 4.926939 15 H 3.450113 2.152368 2.727064 4.076897 4.869671 16 H 2.158836 3.444055 4.624017 4.875561 4.090167 17 S 2.789225 2.754667 3.866205 4.696227 4.712524 18 O 3.940758 3.900228 5.110492 6.050751 6.073180 19 O 3.210569 3.180564 3.850845 4.421313 4.437035 6 7 8 9 10 6 C 0.000000 7 C 2.470332 0.000000 8 C 3.746267 2.805722 0.000000 9 H 3.919276 4.615815 2.691676 0.000000 10 H 3.403102 5.305533 4.604856 2.495467 0.000000 11 H 2.146043 4.609004 5.303832 4.309656 2.464931 12 H 1.089496 2.695579 4.616379 5.008643 4.310458 13 H 3.439766 1.087583 2.666948 4.928348 6.006805 14 H 4.217953 2.655547 1.088651 3.710728 5.561218 15 H 4.624944 3.873530 1.083757 2.506024 4.800719 16 H 2.742659 1.082308 3.862176 5.561561 5.939541 17 S 3.904678 2.396784 2.328551 4.359506 5.654872 18 O 5.162138 3.180474 3.093775 5.482288 7.014842 19 O 3.886185 3.204793 3.153247 4.346915 5.245594 11 12 13 14 15 11 H 0.000000 12 H 2.496780 0.000000 13 H 5.558589 3.707613 0.000000 14 H 6.008871 4.927957 2.102394 0.000000 15 H 5.933201 5.565293 3.692580 1.797935 0.000000 16 H 4.817459 2.529113 1.797492 3.672347 4.914360 17 S 5.678102 4.418780 2.514734 2.439920 2.939338 18 O 7.047996 5.566285 2.850914 2.749744 3.543361 19 O 5.268459 4.401076 3.685627 3.629590 3.574863 16 17 18 19 16 H 0.000000 17 S 2.989858 0.000000 18 O 3.632317 1.425580 0.000000 19 O 3.604828 1.424749 2.565488 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 -0.674646 0.765000 -0.645433 2 6 0 -0.642932 -0.706781 -0.679185 3 6 0 -1.760222 -1.422595 -0.102762 4 6 0 -2.828518 -0.761189 0.436456 5 6 0 -2.855407 0.676119 0.476108 6 6 0 -1.812687 1.405688 -0.025378 7 6 0 0.467962 1.460190 -0.973117 8 6 0 0.521115 -1.344276 -1.038090 9 1 0 -1.727092 -2.511316 -0.127761 10 1 0 -3.676877 -1.302206 0.853945 11 1 0 -3.723019 1.161369 0.921427 12 1 0 -1.818846 2.494589 0.010075 13 1 0 1.142998 1.145054 -1.765489 14 1 0 1.200727 -0.956341 -1.794922 15 1 0 0.660815 -2.407438 -0.880931 16 1 0 0.602458 2.503953 -0.720412 17 16 0 1.806192 -0.006524 0.369442 18 8 0 3.151042 -0.009577 -0.103473 19 8 0 1.342929 -0.047450 1.716149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0098113 0.7050767 0.6588680 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 338.0293444522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.020456 0.003632 -0.005410 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496348647209E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0001 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 0.007583789 -0.008960300 0.001456193 2 6 0.000673102 0.010089771 -0.000091219 3 6 -0.012406310 0.003213717 0.004227219 4 6 0.008859168 -0.008913751 -0.003834180 5 6 0.009122709 0.009774004 -0.003531185 6 6 -0.013248912 -0.003738984 0.004348171 7 6 0.000198863 -0.002560094 -0.001342050 8 6 0.002467550 0.000070061 -0.002807369 9 1 -0.000203766 -0.000007359 0.000111493 10 1 0.000221268 -0.000205444 -0.000098167 11 1 0.000253940 0.000229838 -0.000019689 12 1 -0.000260185 0.000003814 0.000141406 13 1 0.000504421 0.000664985 0.001301032 14 1 -0.000402699 -0.001823722 -0.001319220 15 1 0.000054243 0.000484351 0.001463472 16 1 -0.001075022 -0.000235278 0.000479852 17 16 -0.002658781 0.001860250 -0.000396587 18 8 -0.000513668 0.000150493 -0.000467592 19 8 0.000830288 -0.000096353 0.000378419 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248912 RMS 0.004277209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011744687 RMS 0.001916832 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06665 0.00077 0.00481 0.00930 0.01115 Eigenvalues --- 0.01170 0.01251 0.01612 0.01725 0.02200 Eigenvalues --- 0.02274 0.02644 0.02735 0.02849 0.02963 Eigenvalues --- 0.03354 0.03487 0.03547 0.04181 0.04563 Eigenvalues --- 0.04876 0.05114 0.05195 0.06252 0.09825 Eigenvalues --- 0.10298 0.10615 0.10905 0.11403 0.11518 Eigenvalues --- 0.14942 0.15325 0.15990 0.25712 0.25766 Eigenvalues --- 0.26163 0.26282 0.27004 0.27023 0.27669 Eigenvalues --- 0.28122 0.30429 0.37291 0.39942 0.47033 Eigenvalues --- 0.50043 0.51317 0.51898 0.53450 0.54293 Eigenvalues --- 0.70592 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.63412 0.55774 -0.21373 -0.20809 -0.17468 D22 A23 D19 D24 D41 1 0.15367 -0.14811 0.14700 0.08456 -0.08398 RFO step: Lambda0=2.607969159D-06 Lambda=-1.79292511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04014485 RMS(Int)= 0.00114800 Iteration 2 RMS(Cart)= 0.00115309 RMS(Int)= 0.00020436 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78264 -0.00688 0.00000 -0.02304 -0.02312 2.75952 R2 2.73200 0.00462 0.00000 0.01809 0.01810 2.75010 R3 2.60221 -0.00176 0.00000 -0.00093 -0.00095 2.60126 R4 2.73390 0.00397 0.00000 0.01593 0.01592 2.74981 R5 2.59809 0.00235 0.00000 0.00396 0.00391 2.60201 R6 2.58380 -0.01104 0.00000 -0.01909 -0.01910 2.56470 R7 2.05888 0.00000 0.00000 0.00054 0.00054 2.05942 R8 2.71763 0.00404 0.00000 0.01420 0.01421 2.73184 R9 2.05859 -0.00011 0.00000 0.00030 0.00030 2.05890 R10 2.58487 -0.01174 0.00000 -0.02028 -0.02026 2.56460 R11 2.05844 -0.00011 0.00000 0.00040 0.00040 2.05883 R12 2.05885 0.00001 0.00000 0.00053 0.00053 2.05938 R13 2.05523 -0.00075 0.00000 -0.00149 -0.00149 2.05374 R14 2.04527 -0.00023 0.00000 0.00223 0.00223 2.04750 R15 4.52927 -0.00294 0.00000 -0.04711 -0.04717 4.48209 R16 2.05725 -0.00005 0.00000 -0.00411 -0.00411 2.05314 R17 2.04800 -0.00025 0.00000 -0.00006 -0.00006 2.04794 R18 4.40032 0.00024 0.00000 0.05573 0.05587 4.45620 R19 2.69396 -0.00037 0.00000 0.00289 0.00289 2.69684 R20 2.69238 0.00003 0.00000 -0.00037 -0.00037 2.69202 A1 2.05978 -0.00061 0.00000 -0.00016 -0.00023 2.05955 A2 2.07290 0.00157 0.00000 0.01758 0.01740 2.09030 A3 2.13117 -0.00084 0.00000 -0.01286 -0.01286 2.11831 A4 2.05870 -0.00040 0.00000 0.00033 0.00041 2.05911 A5 2.08022 -0.00021 0.00000 0.00956 0.00943 2.08965 A6 2.12759 0.00067 0.00000 -0.01002 -0.00997 2.11762 A7 2.11905 -0.00006 0.00000 0.00013 0.00008 2.11913 A8 2.05082 0.00027 0.00000 -0.00548 -0.00546 2.04536 A9 2.11320 -0.00021 0.00000 0.00533 0.00535 2.11855 A10 2.10476 0.00050 0.00000 -0.00024 -0.00026 2.10450 A11 2.11691 -0.00056 0.00000 0.00505 0.00506 2.12197 A12 2.06148 0.00006 0.00000 -0.00480 -0.00479 2.05669 A13 2.10448 0.00052 0.00000 -0.00020 -0.00019 2.10429 A14 2.06167 0.00007 0.00000 -0.00490 -0.00491 2.05676 A15 2.11701 -0.00058 0.00000 0.00511 0.00511 2.12212 A16 2.11875 0.00006 0.00000 0.00018 0.00018 2.11894 A17 2.05029 0.00028 0.00000 -0.00490 -0.00490 2.04539 A18 2.11395 -0.00033 0.00000 0.00472 0.00472 2.11867 A19 2.14373 0.00064 0.00000 0.01370 0.01367 2.15740 A20 2.13461 -0.00048 0.00000 -0.01348 -0.01352 2.12110 A21 1.59185 -0.00046 0.00000 0.00619 0.00639 1.59825 A22 1.95241 0.00000 0.00000 0.00116 0.00123 1.95364 A23 1.45477 0.00017 0.00000 -0.01583 -0.01591 1.43886 A24 1.97141 0.00006 0.00000 0.00902 0.00905 1.98046 A25 2.14695 0.00014 0.00000 0.01444 0.01441 2.16136 A26 2.12487 0.00043 0.00000 -0.00969 -0.01001 2.11486 A27 1.61389 -0.00142 0.00000 -0.00670 -0.00691 1.60698 A28 1.94972 -0.00054 0.00000 0.00379 0.00383 1.95354 A29 1.44142 0.00184 0.00000 0.01191 0.01217 1.45359 A30 1.98754 -0.00032 0.00000 -0.02228 -0.02264 1.96490 A31 1.27117 -0.00051 0.00000 0.01021 0.00976 1.28093 A32 1.92007 -0.00010 0.00000 -0.05550 -0.05556 1.86451 A33 1.94496 0.00038 0.00000 0.06076 0.06028 2.00524 A34 1.89534 0.00000 0.00000 -0.02561 -0.02568 1.86966 A35 1.95563 0.00034 0.00000 0.02984 0.02878 1.98441 A36 2.23985 -0.00022 0.00000 -0.01052 -0.00986 2.22999 D1 0.01177 -0.00041 0.00000 -0.01074 -0.01067 0.00110 D2 -2.93839 -0.00082 0.00000 -0.00885 -0.00880 -2.94720 D3 2.94792 0.00016 0.00000 0.01157 0.01195 2.95987 D4 -0.00225 -0.00026 0.00000 0.01346 0.01382 0.01157 D5 -0.03901 0.00053 0.00000 0.00705 0.00700 -0.03201 D6 3.12356 0.00035 0.00000 0.00692 0.00687 3.13043 D7 -2.96788 -0.00036 0.00000 -0.01990 -0.01980 -2.98769 D8 0.19468 -0.00054 0.00000 -0.02004 -0.01993 0.17475 D9 0.66293 -0.00102 0.00000 -0.02237 -0.02237 0.64056 D10 -2.84889 -0.00045 0.00000 -0.01747 -0.01749 -2.86639 D11 -0.78334 -0.00089 0.00000 -0.00670 -0.00667 -0.79001 D12 -2.69292 -0.00039 0.00000 0.00266 0.00275 -2.69017 D13 0.07845 0.00019 0.00000 0.00757 0.00763 0.08607 D14 2.14400 -0.00025 0.00000 0.01833 0.01845 2.16245 D15 0.02097 0.00003 0.00000 0.00941 0.00940 0.03037 D16 -3.13698 0.00000 0.00000 0.00764 0.00764 -3.12934 D17 2.96564 0.00035 0.00000 0.00977 0.00977 2.97541 D18 -0.19231 0.00032 0.00000 0.00800 0.00801 -0.18430 D19 -0.62785 -0.00080 0.00000 -0.04456 -0.04445 -0.67230 D20 2.91463 -0.00079 0.00000 -0.07194 -0.07182 2.84282 D21 0.81663 0.00047 0.00000 -0.03525 -0.03501 0.78162 D22 2.71301 -0.00111 0.00000 -0.04388 -0.04379 2.66922 D23 -0.02769 -0.00110 0.00000 -0.07127 -0.07116 -0.09885 D24 -2.12569 0.00017 0.00000 -0.03458 -0.03435 -2.16004 D25 -0.02783 0.00018 0.00000 -0.00397 -0.00397 -0.03180 D26 3.12230 0.00002 0.00000 -0.00545 -0.00543 3.11686 D27 3.13070 0.00022 0.00000 -0.00203 -0.00203 3.12867 D28 -0.00236 0.00005 0.00000 -0.00350 -0.00349 -0.00585 D29 0.00032 -0.00008 0.00000 -0.00021 -0.00018 0.00014 D30 -3.13380 -0.00014 0.00000 -0.00173 -0.00169 -3.13549 D31 3.13365 0.00007 0.00000 0.00126 0.00127 3.13492 D32 -0.00047 0.00001 0.00000 -0.00025 -0.00023 -0.00071 D33 0.03368 -0.00029 0.00000 -0.00155 -0.00151 0.03218 D34 -3.12964 -0.00010 0.00000 -0.00153 -0.00150 -3.13114 D35 -3.11562 -0.00022 0.00000 -0.00003 0.00001 -3.11561 D36 0.00424 -0.00003 0.00000 -0.00001 0.00002 0.00426 D37 0.89448 0.00025 0.00000 -0.02035 -0.02019 0.87429 D38 2.71040 0.00012 0.00000 -0.03257 -0.03243 2.67797 D39 -0.98186 0.00012 0.00000 -0.04402 -0.04457 -1.02644 D40 -1.25084 -0.00045 0.00000 -0.03419 -0.03397 -1.28482 D41 0.56508 -0.00058 0.00000 -0.04640 -0.04621 0.51886 D42 -3.12718 -0.00058 0.00000 -0.05785 -0.05835 3.09765 D43 3.09561 -0.00052 0.00000 -0.02931 -0.02903 3.06658 D44 -1.37165 -0.00066 0.00000 -0.04153 -0.04127 -1.41292 D45 1.21927 -0.00065 0.00000 -0.05298 -0.05341 1.16586 D46 -0.89440 0.00002 0.00000 0.02357 0.02353 -0.87087 D47 -2.74271 0.00026 0.00000 0.07500 0.07489 -2.66782 D48 0.96812 0.00021 0.00000 0.08762 0.08805 1.05617 D49 1.25195 0.00028 0.00000 0.03860 0.03848 1.29043 D50 -0.59636 0.00052 0.00000 0.09003 0.08984 -0.50652 D51 3.11446 0.00047 0.00000 0.10265 0.10301 -3.06571 D52 -3.10249 0.00047 0.00000 0.04720 0.04698 -3.05551 D53 1.33238 0.00071 0.00000 0.09863 0.09834 1.43072 D54 -1.23997 0.00066 0.00000 0.11125 0.11151 -1.12847 Item Value Threshold Converged? Maximum Force 0.011745 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.225427 0.001800 NO RMS Displacement 0.040184 0.001200 NO Predicted change in Energy=-9.953871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812019 0.744854 -0.418784 2 6 0 -0.798994 -0.714631 -0.465096 3 6 0 -1.971281 -1.423678 0.025235 4 6 0 -3.062378 -0.756998 0.480186 5 6 0 -3.074924 0.687824 0.526759 6 6 0 -1.995771 1.400979 0.116100 7 6 0 0.345683 1.446823 -0.667379 8 6 0 0.374715 -1.378482 -0.743711 9 1 0 -1.943118 -2.512711 -0.004394 10 1 0 -3.950218 -1.284969 0.826660 11 1 0 -3.971793 1.176973 0.905365 12 1 0 -1.987048 2.490047 0.154416 13 1 0 1.085573 1.145335 -1.404123 14 1 0 1.105851 -1.035580 -1.470542 15 1 0 0.489382 -2.432808 -0.520767 16 1 0 0.442447 2.492615 -0.401106 17 16 0 1.601806 -0.003252 0.727244 18 8 0 2.946567 0.027311 0.250462 19 8 0 1.156567 -0.069822 2.078793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460278 0.000000 3 C 2.498714 1.455139 0.000000 4 C 2.850934 2.453214 1.357179 0.000000 5 C 2.453170 2.851405 2.434747 1.445626 0.000000 6 C 1.455290 2.499174 2.826225 2.434558 1.357130 7 C 1.376529 2.454198 3.753373 4.217654 3.701702 8 C 2.454072 1.376923 2.469214 3.701050 4.217075 9 H 3.473159 2.180449 1.089800 2.137777 3.436063 10 H 3.939493 3.453133 2.139559 1.089522 2.178988 11 H 3.453154 3.939922 3.397067 2.179004 1.089488 12 H 2.180586 3.473504 3.915889 3.435951 2.137784 13 H 2.175346 2.809419 4.241138 4.937103 4.609485 14 H 2.820348 2.177697 3.443357 4.610540 4.943502 15 H 3.435342 2.148288 2.715018 4.052807 4.851796 16 H 2.151434 3.439724 4.620087 4.860088 4.060801 17 S 2.774814 2.773369 3.908629 4.731150 4.731763 18 O 3.884549 3.884808 5.132380 6.064267 6.063907 19 O 3.282821 3.272822 3.979128 4.563688 4.570377 6 7 8 9 10 6 C 0.000000 7 C 2.469483 0.000000 8 C 3.752850 2.826485 0.000000 9 H 3.915898 4.621262 2.684290 0.000000 10 H 3.396922 5.305619 4.602157 2.495285 0.000000 11 H 2.139575 4.602927 5.304897 4.307778 2.463295 12 H 1.089777 2.684269 4.620615 5.005471 4.307748 13 H 3.445447 1.086795 2.703908 4.951112 6.020129 14 H 4.251389 2.717582 1.086474 3.691574 5.559061 15 H 4.612971 3.885058 1.083723 2.487987 4.779449 16 H 2.721043 1.083488 3.886819 5.558920 5.922251 17 S 3.909977 2.371822 2.358118 4.404448 5.698916 18 O 5.131445 3.101943 3.095006 5.515948 7.044127 19 O 3.994077 3.240248 3.207867 4.462669 5.396635 11 12 13 14 15 11 H 0.000000 12 H 2.495456 0.000000 13 H 5.559828 3.698418 0.000000 14 H 6.026839 4.963523 2.182020 0.000000 15 H 5.913244 5.551854 3.733479 1.798431 0.000000 16 H 4.787828 2.492200 1.798560 3.745926 4.927100 17 S 5.699971 4.407329 2.475576 2.478294 2.949197 18 O 7.043744 5.514967 2.729639 2.734928 3.561564 19 O 5.406617 4.487591 3.689491 3.678728 3.575829 16 17 18 19 16 H 0.000000 17 S 2.974331 0.000000 18 O 3.573918 1.427109 0.000000 19 O 3.636750 1.424553 2.560533 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 -0.665495 0.740194 -0.634300 2 6 0 -0.662990 -0.719945 -0.654293 3 6 0 -1.804396 -1.412548 -0.075568 4 6 0 -2.860054 -0.730833 0.437061 5 6 0 -2.862139 0.714646 0.457556 6 6 0 -1.808447 1.413393 -0.035690 7 6 0 0.477094 1.430204 -0.970763 8 6 0 0.486623 -1.396149 -0.996426 9 1 0 -1.783801 -2.502095 -0.086771 10 1 0 -3.726082 -1.246804 0.850371 11 1 0 -3.729875 1.216249 0.884652 12 1 0 -1.791669 2.502900 -0.018222 13 1 0 1.165779 1.110713 -1.748428 14 1 0 1.170517 -1.071133 -1.775579 15 1 0 0.610196 -2.446953 -0.761916 16 1 0 0.596379 2.480030 -0.730796 17 16 0 1.814108 -0.002199 0.365708 18 8 0 3.125029 0.011202 -0.198157 19 8 0 1.457677 -0.041389 1.744394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071668 0.6975966 0.6514911 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 337.4734483422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009053 -0.004713 0.003344 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.406562424769E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0001 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 0.001824060 -0.000375653 -0.000095616 2 6 0.001708335 0.001011185 0.001193631 3 6 -0.002024709 0.000534729 0.000498865 4 6 0.001427789 -0.001671953 -0.000555314 5 6 0.001431125 0.001729978 -0.000490119 6 6 -0.002123797 -0.000596713 0.000223330 7 6 -0.000166288 -0.002286482 0.000232608 8 6 0.000092469 0.001511716 0.000399313 9 1 -0.000103227 -0.000034275 -0.000028810 10 1 0.000057034 -0.000083794 -0.000003929 11 1 0.000071971 0.000085888 0.000049796 12 1 -0.000059435 0.000028113 0.000047038 13 1 -0.000114601 0.000644124 -0.000023404 14 1 -0.000066489 -0.000173582 0.000105071 15 1 -0.000159231 -0.000119114 -0.000254022 16 1 -0.000195740 -0.000255345 0.000275555 17 16 -0.000256977 -0.000207609 -0.000895955 18 8 -0.000647019 0.000032441 -0.000238436 19 8 -0.000695270 0.000226348 -0.000439603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286482 RMS 0.000832444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820848 RMS 0.000426816 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06261 0.00403 0.00552 0.00822 0.01053 Eigenvalues --- 0.01152 0.01248 0.01622 0.01715 0.02151 Eigenvalues --- 0.02252 0.02646 0.02736 0.02868 0.02957 Eigenvalues --- 0.03352 0.03472 0.03533 0.04183 0.04539 Eigenvalues --- 0.04815 0.05113 0.05158 0.06175 0.09947 Eigenvalues --- 0.10412 0.10587 0.10906 0.11419 0.11530 Eigenvalues --- 0.14961 0.15328 0.16045 0.25713 0.25767 Eigenvalues --- 0.26167 0.26303 0.27012 0.27045 0.27684 Eigenvalues --- 0.28122 0.31293 0.37405 0.40335 0.47146 Eigenvalues --- 0.50043 0.51329 0.51936 0.53498 0.54296 Eigenvalues --- 0.70989 Eigenvectors required to have negative eigenvalues: R15 R18 D12 D9 A31 1 0.62489 0.55147 -0.21473 -0.20858 -0.18009 D19 D22 A23 D21 D24 1 0.16972 0.16836 -0.13747 0.09340 0.09203 RFO step: Lambda0=2.615852477D-05 Lambda=-1.45109801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375383 RMS(Int)= 0.00008893 Iteration 2 RMS(Cart)= 0.00010234 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75952 -0.00105 0.00000 -0.00443 -0.00444 2.75509 R2 2.75010 0.00064 0.00000 0.00614 0.00613 2.75623 R3 2.60126 -0.00155 0.00000 -0.00436 -0.00435 2.59691 R4 2.74981 0.00067 0.00000 0.00520 0.00520 2.75501 R5 2.60201 -0.00086 0.00000 -0.00382 -0.00382 2.59819 R6 2.56470 -0.00180 0.00000 -0.00627 -0.00627 2.55843 R7 2.05942 0.00003 0.00000 0.00029 0.00029 2.05971 R8 2.73184 0.00089 0.00000 0.00545 0.00546 2.73729 R9 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R10 2.56460 -0.00182 0.00000 -0.00612 -0.00611 2.55849 R11 2.05883 0.00000 0.00000 0.00005 0.00005 2.05889 R12 2.05938 0.00003 0.00000 0.00031 0.00031 2.05969 R13 2.05374 -0.00024 0.00000 -0.00249 -0.00249 2.05126 R14 2.04750 -0.00020 0.00000 0.00094 0.00094 2.04844 R15 4.48209 -0.00142 0.00000 0.02196 0.02196 4.50405 R16 2.05314 -0.00017 0.00000 -0.00016 -0.00016 2.05298 R17 2.04794 0.00005 0.00000 0.00106 0.00106 2.04900 R18 4.45620 -0.00140 0.00000 -0.00975 -0.00975 4.44644 R19 2.69684 -0.00053 0.00000 -0.00194 -0.00194 2.69490 R20 2.69202 -0.00021 0.00000 -0.00100 -0.00100 2.69101 A1 2.05955 -0.00006 0.00000 -0.00169 -0.00169 2.05786 A2 2.09030 0.00013 0.00000 0.00256 0.00246 2.09276 A3 2.11831 -0.00005 0.00000 -0.00302 -0.00300 2.11531 A4 2.05911 -0.00006 0.00000 0.00097 0.00098 2.06008 A5 2.08965 0.00017 0.00000 0.00015 0.00005 2.08970 A6 2.11762 -0.00006 0.00000 0.00074 0.00078 2.11840 A7 2.11913 0.00001 0.00000 0.00007 0.00006 2.11919 A8 2.04536 0.00008 0.00000 -0.00085 -0.00085 2.04451 A9 2.11855 -0.00009 0.00000 0.00075 0.00075 2.11930 A10 2.10450 0.00004 0.00000 -0.00019 -0.00020 2.10431 A11 2.12197 -0.00012 0.00000 0.00078 0.00078 2.12274 A12 2.05669 0.00008 0.00000 -0.00057 -0.00057 2.05613 A13 2.10429 0.00006 0.00000 0.00019 0.00019 2.10448 A14 2.05676 0.00007 0.00000 -0.00081 -0.00081 2.05596 A15 2.12212 -0.00013 0.00000 0.00061 0.00061 2.12273 A16 2.11894 0.00002 0.00000 0.00090 0.00089 2.11982 A17 2.04539 0.00007 0.00000 -0.00146 -0.00146 2.04393 A18 2.11867 -0.00008 0.00000 0.00061 0.00062 2.11928 A19 2.15740 0.00037 0.00000 0.01271 0.01267 2.17006 A20 2.12110 -0.00024 0.00000 -0.00826 -0.00826 2.11284 A21 1.59825 -0.00026 0.00000 -0.00116 -0.00118 1.59706 A22 1.95364 -0.00013 0.00000 -0.00061 -0.00064 1.95300 A23 1.43886 0.00038 0.00000 -0.00518 -0.00511 1.43375 A24 1.98046 0.00002 0.00000 -0.00106 -0.00109 1.97937 A25 2.16136 0.00014 0.00000 0.00381 0.00378 2.16514 A26 2.11486 -0.00005 0.00000 0.00017 0.00020 2.11506 A27 1.60698 -0.00048 0.00000 -0.00272 -0.00276 1.60422 A28 1.95354 -0.00010 0.00000 -0.00674 -0.00677 1.94678 A29 1.45359 0.00029 0.00000 0.00511 0.00513 1.45872 A30 1.96490 0.00031 0.00000 0.00687 0.00687 1.97178 A31 1.28093 0.00003 0.00000 -0.00280 -0.00285 1.27808 A32 1.86451 -0.00010 0.00000 0.00698 0.00701 1.87152 A33 2.00524 -0.00042 0.00000 -0.01510 -0.01515 1.99009 A34 1.86966 -0.00008 0.00000 -0.00057 -0.00055 1.86911 A35 1.98441 -0.00026 0.00000 -0.00686 -0.00695 1.97747 A36 2.22999 0.00055 0.00000 0.01145 0.01148 2.24147 D1 0.00110 0.00005 0.00000 -0.00269 -0.00269 -0.00159 D2 -2.94720 -0.00022 0.00000 -0.01335 -0.01337 -2.96056 D3 2.95987 0.00015 0.00000 -0.01595 -0.01596 2.94391 D4 0.01157 -0.00012 0.00000 -0.02661 -0.02663 -0.01506 D5 -0.03201 0.00010 0.00000 0.00592 0.00593 -0.02608 D6 3.13043 0.00001 0.00000 0.00347 0.00348 3.13391 D7 -2.98769 -0.00003 0.00000 0.01879 0.01877 -2.96892 D8 0.17475 -0.00011 0.00000 0.01633 0.01632 0.19107 D9 0.64056 0.00014 0.00000 0.00963 0.00960 0.65016 D10 -2.86639 0.00013 0.00000 0.02268 0.02266 -2.84373 D11 -0.79001 -0.00012 0.00000 0.01748 0.01747 -0.77255 D12 -2.69017 0.00024 0.00000 -0.00391 -0.00394 -2.69411 D13 0.08607 0.00023 0.00000 0.00913 0.00912 0.09519 D14 2.16245 -0.00002 0.00000 0.00393 0.00393 2.16637 D15 0.03037 -0.00017 0.00000 -0.00292 -0.00292 0.02745 D16 -3.12934 -0.00014 0.00000 -0.00532 -0.00532 -3.13467 D17 2.97541 0.00014 0.00000 0.00785 0.00785 2.98326 D18 -0.18430 0.00017 0.00000 0.00545 0.00545 -0.17885 D19 -0.67230 0.00024 0.00000 0.01871 0.01873 -0.65357 D20 2.84282 0.00029 0.00000 0.02943 0.02944 2.87226 D21 0.78162 0.00026 0.00000 0.02288 0.02290 0.80452 D22 2.66922 -0.00005 0.00000 0.00767 0.00768 2.67690 D23 -0.09885 0.00001 0.00000 0.01839 0.01838 -0.08046 D24 -2.16004 -0.00002 0.00000 0.01183 0.01184 -2.14820 D25 -0.03180 0.00013 0.00000 0.00550 0.00551 -0.02629 D26 3.11686 0.00008 0.00000 0.00272 0.00271 3.11958 D27 3.12867 0.00010 0.00000 0.00802 0.00803 3.13670 D28 -0.00585 0.00005 0.00000 0.00523 0.00523 -0.00061 D29 0.00014 0.00002 0.00000 -0.00225 -0.00225 -0.00211 D30 -3.13549 -0.00002 0.00000 -0.00169 -0.00170 -3.13719 D31 3.13492 0.00007 0.00000 0.00044 0.00044 3.13536 D32 -0.00071 0.00003 0.00000 0.00100 0.00100 0.00029 D33 0.03218 -0.00013 0.00000 -0.00355 -0.00356 0.02861 D34 -3.13114 -0.00005 0.00000 -0.00102 -0.00103 -3.13217 D35 -3.11561 -0.00010 0.00000 -0.00414 -0.00414 -3.11976 D36 0.00426 -0.00001 0.00000 -0.00161 -0.00161 0.00265 D37 0.87429 0.00021 0.00000 -0.00361 -0.00361 0.87067 D38 2.67797 0.00015 0.00000 -0.00654 -0.00655 2.67142 D39 -1.02644 0.00042 0.00000 0.00276 0.00272 -1.02372 D40 -1.28482 -0.00018 0.00000 -0.01690 -0.01689 -1.30171 D41 0.51886 -0.00024 0.00000 -0.01983 -0.01982 0.49904 D42 3.09765 0.00003 0.00000 -0.01053 -0.01056 3.08709 D43 3.06658 -0.00020 0.00000 -0.01407 -0.01406 3.05252 D44 -1.41292 -0.00025 0.00000 -0.01699 -0.01700 -1.42992 D45 1.16586 0.00001 0.00000 -0.00770 -0.00773 1.15813 D46 -0.87087 -0.00007 0.00000 -0.00582 -0.00578 -0.87665 D47 -2.66782 0.00001 0.00000 -0.01275 -0.01273 -2.68055 D48 1.05617 -0.00048 0.00000 -0.02241 -0.02237 1.03381 D49 1.29043 0.00011 0.00000 -0.00185 -0.00184 1.28859 D50 -0.50652 0.00019 0.00000 -0.00877 -0.00879 -0.51531 D51 -3.06571 -0.00030 0.00000 -0.01843 -0.01842 -3.08414 D52 -3.05551 0.00013 0.00000 -0.00687 -0.00685 -3.06236 D53 1.43072 0.00021 0.00000 -0.01380 -0.01380 1.41693 D54 -1.12847 -0.00027 0.00000 -0.02346 -0.02344 -1.15190 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.050621 0.001800 NO RMS Displacement 0.013756 0.001200 NO Predicted change in Energy=-6.028387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811844 0.745632 -0.429228 2 6 0 -0.794851 -0.711813 -0.462751 3 6 0 -1.965269 -1.422407 0.037869 4 6 0 -3.053571 -0.757650 0.492449 5 6 0 -3.072292 0.690398 0.524035 6 6 0 -2.000945 1.402417 0.101805 7 6 0 0.343742 1.449996 -0.667954 8 6 0 0.375306 -1.373622 -0.751011 9 1 0 -1.934333 -2.511615 0.012154 10 1 0 -3.937865 -1.285281 0.848437 11 1 0 -3.969676 1.178800 0.902468 12 1 0 -1.996768 2.492045 0.127629 13 1 0 1.097187 1.162181 -1.394414 14 1 0 1.105685 -1.029443 -1.477872 15 1 0 0.486932 -2.432302 -0.545084 16 1 0 0.430991 2.493216 -0.386690 17 16 0 1.600358 -0.015840 0.729557 18 8 0 2.947256 0.005690 0.261469 19 8 0 1.131003 -0.080572 2.072449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457930 0.000000 3 C 2.499792 1.457889 0.000000 4 C 2.852137 2.452820 1.353864 0.000000 5 C 2.453851 2.850733 2.434297 1.448513 0.000000 6 C 1.458536 2.498671 2.825773 2.434444 1.353895 7 C 1.374226 2.451922 3.752388 4.214495 3.696905 8 C 2.450328 1.374900 2.470425 3.699029 4.215667 9 H 3.473393 2.182485 1.089950 2.135362 3.436547 10 H 3.940691 3.453494 2.137045 1.089540 2.181229 11 H 3.454411 3.939258 3.395800 2.181101 1.089517 12 H 2.182680 3.472443 3.915608 3.436633 2.135374 13 H 2.179334 2.821286 4.255604 4.947201 4.613846 14 H 2.815575 2.177934 3.447121 4.610363 4.941758 15 H 3.435041 2.147050 2.715328 4.051678 4.854105 16 H 2.144877 3.432300 4.610251 4.845945 4.043830 17 S 2.782326 2.764597 3.894939 4.718639 4.730186 18 O 3.892994 3.878488 5.120777 6.053591 6.064051 19 O 3.273477 3.245707 3.940423 4.523881 4.545291 6 7 8 9 10 6 C 0.000000 7 C 2.468269 0.000000 8 C 3.752367 2.825016 0.000000 9 H 3.915625 4.620231 2.685494 0.000000 10 H 3.396003 5.302201 4.601031 2.493473 0.000000 11 H 2.137046 4.598407 5.303557 4.307487 2.464878 12 H 1.089942 2.682686 4.619754 5.005382 4.307623 13 H 3.448885 1.085478 2.713923 4.966419 6.030937 14 H 4.249762 2.717378 1.086388 3.695770 5.560087 15 H 4.616608 3.886880 1.084283 2.485825 4.778743 16 H 2.709757 1.083988 3.884362 5.549969 5.906731 17 S 3.921085 2.383442 2.352957 4.386068 5.683091 18 O 5.144029 3.118996 3.089101 5.498081 7.029654 19 O 3.986452 3.236082 3.196089 4.421659 5.351912 11 12 13 14 15 11 H 0.000000 12 H 2.493463 0.000000 13 H 5.563187 3.695634 0.000000 14 H 6.025085 4.960214 2.193229 0.000000 15 H 5.915810 5.556123 3.743538 1.794703 0.000000 16 H 4.770271 2.481640 1.797493 3.749002 4.928381 17 S 5.699328 4.426186 2.480356 2.478877 2.950206 18 O 7.044928 5.535634 2.739010 2.736456 3.556337 19 O 5.382546 4.492620 3.683031 3.675020 3.577281 16 17 18 19 16 H 0.000000 17 S 2.984759 0.000000 18 O 3.597149 1.426080 0.000000 19 O 3.627914 1.424023 2.566294 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 -0.668213 0.751408 -0.633478 2 6 0 -0.652960 -0.706103 -0.664871 3 6 0 -1.788473 -1.415805 -0.088352 4 6 0 -2.845437 -0.750246 0.433957 5 6 0 -2.862536 0.697863 0.463549 6 6 0 -1.820839 1.409145 -0.028364 7 6 0 0.469372 1.455449 -0.947679 8 6 0 0.496401 -1.368338 -1.026485 9 1 0 -1.758918 -2.505061 -0.113648 10 1 0 -3.704796 -1.277252 0.847316 11 1 0 -3.733828 1.186935 0.897951 12 1 0 -1.815346 2.498828 -0.005222 13 1 0 1.174541 1.166180 -1.720546 14 1 0 1.178329 -1.025619 -1.799633 15 1 0 0.621392 -2.426547 -0.825886 16 1 0 0.574235 2.499294 -0.674879 17 16 0 1.813868 -0.007121 0.369142 18 8 0 3.127805 0.013621 -0.184792 19 8 0 1.432022 -0.069005 1.739619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056131 0.6995996 0.6533610 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 337.6184176033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008133 0.001002 -0.001738 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404697375416E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0001 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 0.000480870 0.001178531 0.001975606 2 6 -0.000071137 -0.001083920 -0.000141969 3 6 0.001051335 -0.000454649 -0.000925171 4 6 -0.000930534 0.000763750 0.000290897 5 6 -0.000684229 -0.000691718 0.000433512 6 6 0.000829483 0.000492590 -0.000848944 7 6 0.000080727 -0.000267573 0.000056420 8 6 0.000009818 -0.000656023 -0.000725395 9 1 0.000139891 -0.000006293 0.000096634 10 1 -0.000043626 0.000066518 0.000056450 11 1 -0.000055436 -0.000059918 0.000021643 12 1 0.000044729 0.000007532 -0.000027153 13 1 -0.000144974 -0.000004372 -0.000029978 14 1 -0.000015601 0.000222352 0.000127721 15 1 0.000026826 0.000091982 0.000372454 16 1 0.000058254 0.000075914 -0.000310658 17 16 -0.000420038 0.000167336 -0.000286566 18 8 -0.000257860 0.000054649 -0.000029048 19 8 -0.000098497 0.000103313 -0.000106455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975606 RMS 0.000513459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210745 RMS 0.000244363 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05970 0.00348 0.00515 0.01001 0.01055 Eigenvalues --- 0.01158 0.01248 0.01620 0.01900 0.02249 Eigenvalues --- 0.02473 0.02677 0.02747 0.02931 0.02964 Eigenvalues --- 0.03364 0.03476 0.03606 0.04178 0.04530 Eigenvalues --- 0.04690 0.05110 0.05178 0.06083 0.09945 Eigenvalues --- 0.10414 0.10599 0.10906 0.11420 0.11530 Eigenvalues --- 0.14958 0.15327 0.16044 0.25713 0.25768 Eigenvalues --- 0.26167 0.26316 0.27013 0.27042 0.27688 Eigenvalues --- 0.28122 0.31666 0.37384 0.40348 0.47157 Eigenvalues --- 0.50043 0.51331 0.51935 0.53504 0.54302 Eigenvalues --- 0.71150 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 A31 1 -0.60240 -0.56787 0.22832 0.21383 0.17826 D22 D19 A23 A29 D24 1 -0.17735 -0.17296 0.12801 0.09213 -0.08459 RFO step: Lambda0=5.414593831D-06 Lambda=-6.22410477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00601362 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75509 0.00113 0.00000 0.00232 0.00233 2.75742 R2 2.75623 -0.00029 0.00000 -0.00205 -0.00205 2.75419 R3 2.59691 -0.00027 0.00000 -0.00057 -0.00058 2.59633 R4 2.75501 -0.00041 0.00000 -0.00170 -0.00170 2.75331 R5 2.59819 -0.00012 0.00000 0.00014 0.00015 2.59834 R6 2.55843 0.00121 0.00000 0.00252 0.00252 2.56095 R7 2.05971 0.00001 0.00000 -0.00002 -0.00002 2.05969 R8 2.73729 -0.00021 0.00000 -0.00142 -0.00142 2.73587 R9 2.05893 0.00002 0.00000 -0.00003 -0.00003 2.05890 R10 2.55849 0.00101 0.00000 0.00216 0.00216 2.56065 R11 2.05889 0.00003 0.00000 0.00001 0.00001 2.05890 R12 2.05969 0.00001 0.00000 -0.00003 -0.00003 2.05966 R13 2.05126 -0.00008 0.00000 0.00031 0.00031 2.05157 R14 2.04844 0.00000 0.00000 0.00004 0.00004 2.04848 R15 4.50405 -0.00057 0.00000 -0.01164 -0.01165 4.49240 R16 2.05298 -0.00003 0.00000 -0.00065 -0.00065 2.05232 R17 2.04900 -0.00002 0.00000 -0.00077 -0.00077 2.04823 R18 4.44644 -0.00011 0.00000 0.01703 0.01703 4.46348 R19 2.69490 -0.00023 0.00000 -0.00033 -0.00033 2.69458 R20 2.69101 -0.00007 0.00000 -0.00016 -0.00016 2.69085 A1 2.05786 0.00007 0.00000 0.00088 0.00087 2.05873 A2 2.09276 0.00004 0.00000 -0.00103 -0.00107 2.09170 A3 2.11531 -0.00005 0.00000 0.00211 0.00210 2.11741 A4 2.06008 -0.00001 0.00000 -0.00068 -0.00068 2.05940 A5 2.08970 0.00011 0.00000 0.00066 0.00065 2.09036 A6 2.11840 -0.00011 0.00000 -0.00039 -0.00039 2.11801 A7 2.11919 -0.00003 0.00000 0.00014 0.00014 2.11933 A8 2.04451 -0.00008 0.00000 -0.00007 -0.00007 2.04444 A9 2.11930 0.00011 0.00000 -0.00004 -0.00004 2.11926 A10 2.10431 0.00001 0.00000 0.00010 0.00010 2.10441 A11 2.12274 0.00008 0.00000 0.00002 0.00002 2.12276 A12 2.05613 -0.00010 0.00000 -0.00012 -0.00012 2.05601 A13 2.10448 0.00000 0.00000 -0.00006 -0.00006 2.10442 A14 2.05596 -0.00008 0.00000 -0.00003 -0.00003 2.05593 A15 2.12273 0.00008 0.00000 0.00010 0.00010 2.12283 A16 2.11982 -0.00004 0.00000 -0.00031 -0.00031 2.11951 A17 2.04393 -0.00003 0.00000 0.00035 0.00035 2.04427 A18 2.11928 0.00007 0.00000 -0.00003 -0.00003 2.11926 A19 2.17006 -0.00001 0.00000 -0.00188 -0.00188 2.16818 A20 2.11284 0.00008 0.00000 0.00202 0.00203 2.11486 A21 1.59706 -0.00038 0.00000 -0.00184 -0.00187 1.59520 A22 1.95300 -0.00008 0.00000 -0.00102 -0.00102 1.95197 A23 1.43375 0.00022 0.00000 0.00327 0.00328 1.43703 A24 1.97937 0.00024 0.00000 0.00087 0.00088 1.98025 A25 2.16514 -0.00004 0.00000 -0.00182 -0.00187 2.16326 A26 2.11506 0.00007 0.00000 0.00089 0.00088 2.11593 A27 1.60422 -0.00046 0.00000 -0.00451 -0.00451 1.59971 A28 1.94678 0.00011 0.00000 0.00558 0.00556 1.95233 A29 1.45872 -0.00003 0.00000 -0.00811 -0.00813 1.45059 A30 1.97178 0.00013 0.00000 -0.00070 -0.00070 1.97108 A31 1.27808 0.00047 0.00000 -0.00053 -0.00055 1.27753 A32 1.87152 -0.00018 0.00000 -0.00132 -0.00131 1.87021 A33 1.99009 -0.00015 0.00000 -0.00120 -0.00120 1.98890 A34 1.86911 -0.00025 0.00000 -0.00425 -0.00425 1.86486 A35 1.97747 0.00002 0.00000 0.00432 0.00432 1.98179 A36 2.24147 0.00019 0.00000 0.00172 0.00172 2.24319 D1 -0.00159 -0.00011 0.00000 -0.00212 -0.00212 -0.00371 D2 -2.96056 -0.00007 0.00000 0.00043 0.00043 -2.96014 D3 2.94391 0.00021 0.00000 0.00915 0.00914 2.95306 D4 -0.01506 0.00024 0.00000 0.01170 0.01169 -0.00336 D5 -0.02608 0.00016 0.00000 0.00349 0.00349 -0.02259 D6 3.13391 0.00012 0.00000 0.00288 0.00289 3.13680 D7 -2.96892 -0.00017 0.00000 -0.00757 -0.00758 -2.97650 D8 0.19107 -0.00021 0.00000 -0.00817 -0.00818 0.18289 D9 0.65016 -0.00020 0.00000 -0.01090 -0.01090 0.63925 D10 -2.84373 -0.00027 0.00000 -0.01423 -0.01423 -2.85796 D11 -0.77255 -0.00021 0.00000 -0.01374 -0.01374 -0.78629 D12 -2.69411 0.00014 0.00000 0.00060 0.00060 -2.69351 D13 0.09519 0.00007 0.00000 -0.00273 -0.00273 0.09246 D14 2.16637 0.00013 0.00000 -0.00224 -0.00224 2.16413 D15 0.02745 0.00001 0.00000 0.00046 0.00046 0.02791 D16 -3.13467 0.00009 0.00000 0.00234 0.00234 -3.13233 D17 2.98326 0.00000 0.00000 -0.00202 -0.00202 2.98124 D18 -0.17885 0.00008 0.00000 -0.00014 -0.00014 -0.17899 D19 -0.65357 0.00013 0.00000 0.00539 0.00539 -0.64818 D20 2.87226 -0.00035 0.00000 -0.01110 -0.01110 2.86116 D21 0.80452 -0.00021 0.00000 -0.00738 -0.00738 0.79714 D22 2.67690 0.00016 0.00000 0.00806 0.00805 2.68495 D23 -0.08046 -0.00033 0.00000 -0.00844 -0.00844 -0.08890 D24 -2.14820 -0.00018 0.00000 -0.00472 -0.00471 -2.15291 D25 -0.02629 0.00004 0.00000 0.00005 0.00005 -0.02625 D26 3.11958 0.00005 0.00000 0.00047 0.00047 3.12004 D27 3.13670 -0.00005 0.00000 -0.00191 -0.00191 3.13479 D28 -0.00061 -0.00004 0.00000 -0.00149 -0.00149 -0.00211 D29 -0.00211 0.00001 0.00000 0.00125 0.00125 -0.00086 D30 -3.13719 -0.00004 0.00000 -0.00035 -0.00035 -3.13753 D31 3.13536 0.00000 0.00000 0.00085 0.00085 3.13621 D32 0.00029 -0.00005 0.00000 -0.00075 -0.00075 -0.00046 D33 0.02861 -0.00012 0.00000 -0.00306 -0.00306 0.02555 D34 -3.13217 -0.00008 0.00000 -0.00243 -0.00243 -3.13460 D35 -3.11976 -0.00006 0.00000 -0.00140 -0.00140 -3.12116 D36 0.00265 -0.00002 0.00000 -0.00077 -0.00077 0.00187 D37 0.87067 0.00023 0.00000 0.00607 0.00606 0.87673 D38 2.67142 0.00012 0.00000 0.00168 0.00167 2.67309 D39 -1.02372 0.00001 0.00000 0.00127 0.00127 -1.02244 D40 -1.30171 0.00020 0.00000 0.00789 0.00789 -1.29382 D41 0.49904 0.00009 0.00000 0.00351 0.00351 0.50254 D42 3.08709 -0.00003 0.00000 0.00310 0.00311 3.09019 D43 3.05252 0.00020 0.00000 0.00765 0.00764 3.06016 D44 -1.42992 0.00008 0.00000 0.00326 0.00326 -1.42667 D45 1.15813 -0.00003 0.00000 0.00285 0.00285 1.16098 D46 -0.87665 -0.00008 0.00000 -0.00134 -0.00134 -0.87800 D47 -2.68055 -0.00007 0.00000 -0.00081 -0.00081 -2.68136 D48 1.03381 -0.00009 0.00000 -0.00357 -0.00358 1.03022 D49 1.28859 -0.00007 0.00000 -0.00237 -0.00236 1.28623 D50 -0.51531 -0.00005 0.00000 -0.00184 -0.00183 -0.51713 D51 -3.08414 -0.00007 0.00000 -0.00460 -0.00460 -3.08873 D52 -3.06236 0.00004 0.00000 0.00033 0.00033 -3.06203 D53 1.41693 0.00006 0.00000 0.00086 0.00086 1.41779 D54 -1.15190 0.00004 0.00000 -0.00190 -0.00191 -1.15381 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.030234 0.001800 NO RMS Displacement 0.006017 0.001200 NO Predicted change in Energy=-2.848428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809700 0.744522 -0.423608 2 6 0 -0.795503 -0.713986 -0.464953 3 6 0 -1.966959 -1.423689 0.031871 4 6 0 -3.054887 -0.757984 0.489926 5 6 0 -3.070487 0.689183 0.528377 6 6 0 -1.997167 1.401458 0.107923 7 6 0 0.345308 1.446788 -0.669441 8 6 0 0.373690 -1.377398 -0.753825 9 1 0 -1.937830 -2.512849 0.002683 10 1 0 -3.940250 -1.285284 0.843693 11 1 0 -3.967007 1.177694 0.908736 12 1 0 -1.991472 2.490986 0.136801 13 1 0 1.094849 1.153660 -1.398061 14 1 0 1.107629 -1.027365 -1.473754 15 1 0 0.486448 -2.434809 -0.544179 16 1 0 0.435384 2.491969 -0.396396 17 16 0 1.597649 -0.008842 0.732070 18 8 0 2.943872 0.010347 0.262464 19 8 0 1.127480 -0.064573 2.074991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459163 0.000000 3 C 2.499569 1.456991 0.000000 4 C 2.851829 2.453273 1.355199 0.000000 5 C 2.453670 2.851516 2.434855 1.447762 0.000000 6 C 1.457452 2.499458 2.826332 2.434725 1.355040 7 C 1.373920 2.451980 3.752073 4.215030 3.698160 8 C 2.451938 1.374981 2.469433 3.699423 4.216296 9 H 3.473451 2.181628 1.089940 2.136533 3.436899 10 H 3.940368 3.453748 2.138244 1.089525 2.180466 11 H 3.454180 3.940040 3.396509 2.180416 1.089524 12 H 2.181921 3.473369 3.916157 3.436765 2.136375 13 H 2.178132 2.816420 4.249953 4.943600 4.612692 14 H 2.813990 2.176647 3.446313 4.610330 4.940822 15 H 3.435504 2.147302 2.715402 4.052428 4.854019 16 H 2.145821 3.434811 4.613788 4.850748 4.049244 17 S 2.774613 2.767177 3.898525 4.718679 4.724428 18 O 3.885744 3.877720 5.121122 6.052039 6.058386 19 O 3.263479 3.251295 3.949315 4.526085 4.536859 6 7 8 9 10 6 C 0.000000 7 C 2.468509 0.000000 8 C 3.753080 2.825589 0.000000 9 H 3.916171 4.619869 2.684152 0.000000 10 H 3.396397 5.302810 4.601155 2.494775 0.000000 11 H 2.138140 4.599903 5.304173 4.307970 2.463982 12 H 1.089925 2.683452 4.620779 5.005919 4.307858 13 H 3.448181 1.085644 2.709496 4.960092 6.027116 14 H 4.247428 2.710994 1.086042 3.696126 5.560410 15 H 4.616333 3.886182 1.083875 2.486417 4.779462 16 H 2.713090 1.084007 3.886331 5.553342 5.911991 17 S 3.911675 2.377277 2.361971 4.393366 5.684196 18 O 5.135459 3.111968 3.092655 5.501365 7.029055 19 O 3.972659 3.229227 3.208412 4.436737 5.356129 11 12 13 14 15 11 H 0.000000 12 H 2.494666 0.000000 13 H 5.562758 3.697245 0.000000 14 H 6.024157 4.957530 2.182376 0.000000 15 H 5.915607 5.555833 3.738500 1.797464 0.000000 16 H 4.776163 2.484739 1.797024 3.741434 4.929259 17 S 5.692493 4.414212 2.478240 2.478542 2.957854 18 O 7.038509 5.525122 2.735579 2.731865 3.559269 19 O 5.371888 4.473848 3.680658 3.677085 3.590124 16 17 18 19 16 H 0.000000 17 S 2.979656 0.000000 18 O 3.589576 1.425908 0.000000 19 O 3.622521 1.423938 2.567128 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 -0.662832 0.741099 -0.639491 2 6 0 -0.655115 -0.717932 -0.657566 3 6 0 -1.793937 -1.415147 -0.074644 4 6 0 -2.848335 -0.738086 0.441492 5 6 0 -2.857668 0.709564 0.456956 6 6 0 -1.811847 1.410956 -0.043484 7 6 0 0.475740 1.435034 -0.970794 8 6 0 0.491293 -1.390238 -1.010167 9 1 0 -1.769576 -2.504738 -0.087653 10 1 0 -3.710411 -1.256303 0.860227 11 1 0 -3.726527 1.207489 0.886163 12 1 0 -1.801474 2.500782 -0.033035 13 1 0 1.175978 1.127319 -1.741249 14 1 0 1.178190 -1.054683 -1.781570 15 1 0 0.614590 -2.444492 -0.790782 16 1 0 0.585946 2.484196 -0.721423 17 16 0 1.812061 -0.002099 0.370974 18 8 0 3.125248 0.004505 -0.184643 19 8 0 1.429317 -0.034191 1.742133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034276 0.7002207 0.6541735 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 337.6476168615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007624 0.000151 0.000982 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401263115128E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0001 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 0.000384157 0.000482802 0.000508332 2 6 0.000759320 -0.000761243 0.000295601 3 6 -0.000518806 -0.000034046 -0.000111746 4 6 0.000256152 -0.000298097 -0.000120696 5 6 0.000191338 0.000249802 -0.000072640 6 6 -0.000370916 0.000055469 -0.000066893 7 6 -0.000028548 0.000064145 -0.000068754 8 6 -0.000571860 0.000222831 -0.000221138 9 1 0.000004585 0.000010683 0.000051540 10 1 0.000018208 -0.000003833 0.000017231 11 1 0.000008364 0.000004511 -0.000000636 12 1 0.000006471 -0.000012648 0.000033954 13 1 -0.000050592 0.000066907 -0.000101955 14 1 0.000115195 -0.000111633 -0.000017616 15 1 -0.000026064 -0.000021914 -0.000019487 16 1 0.000034019 -0.000019016 -0.000080388 17 16 0.000015033 -0.000081814 0.000091058 18 8 -0.000130262 0.000099943 0.000005235 19 8 -0.000095796 0.000087151 -0.000121001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761243 RMS 0.000235100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633377 RMS 0.000118302 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06023 0.00315 0.00461 0.00967 0.01052 Eigenvalues --- 0.01171 0.01248 0.01542 0.01896 0.02193 Eigenvalues --- 0.02272 0.02621 0.02736 0.02873 0.02959 Eigenvalues --- 0.03327 0.03475 0.03720 0.04116 0.04391 Eigenvalues --- 0.04587 0.05111 0.05174 0.06039 0.09937 Eigenvalues --- 0.10218 0.10487 0.10906 0.11422 0.11529 Eigenvalues --- 0.14962 0.15326 0.16062 0.25712 0.25771 Eigenvalues --- 0.26168 0.26317 0.27013 0.27035 0.27694 Eigenvalues --- 0.28122 0.32084 0.37355 0.40099 0.47185 Eigenvalues --- 0.50042 0.51315 0.51940 0.53477 0.54305 Eigenvalues --- 0.71378 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D12 A31 1 -0.60833 -0.56727 0.23020 0.21121 0.17164 D19 D22 A23 D45 A29 1 -0.16784 -0.16718 0.12260 -0.08875 0.08758 RFO step: Lambda0=1.034369356D-08 Lambda=-2.10753239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594896 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75742 0.00063 0.00000 0.00116 0.00117 2.75859 R2 2.75419 0.00013 0.00000 -0.00020 -0.00020 2.75398 R3 2.59633 -0.00010 0.00000 0.00144 0.00144 2.59777 R4 2.75331 0.00019 0.00000 0.00039 0.00039 2.75371 R5 2.59834 -0.00050 0.00000 -0.00183 -0.00182 2.59652 R6 2.56095 -0.00029 0.00000 -0.00078 -0.00078 2.56018 R7 2.05969 -0.00001 0.00000 -0.00005 -0.00005 2.05964 R8 2.73587 0.00022 0.00000 0.00040 0.00040 2.73627 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R10 2.56065 -0.00020 0.00000 -0.00036 -0.00036 2.56029 R11 2.05890 -0.00001 0.00000 0.00000 0.00000 2.05891 R12 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R13 2.05157 0.00002 0.00000 0.00033 0.00033 2.05190 R14 2.04848 -0.00004 0.00000 -0.00016 -0.00016 2.04832 R15 4.49240 -0.00010 0.00000 -0.01327 -0.01328 4.47913 R16 2.05232 0.00005 0.00000 -0.00007 -0.00007 2.05225 R17 2.04823 0.00001 0.00000 -0.00003 -0.00003 2.04820 R18 4.46348 0.00009 0.00000 0.01441 0.01441 4.47788 R19 2.69458 -0.00012 0.00000 -0.00073 -0.00073 2.69385 R20 2.69085 -0.00009 0.00000 -0.00034 -0.00034 2.69051 A1 2.05873 -0.00007 0.00000 0.00004 0.00004 2.05877 A2 2.09170 0.00008 0.00000 0.00072 0.00070 2.09240 A3 2.11741 0.00001 0.00000 0.00033 0.00032 2.11773 A4 2.05940 -0.00008 0.00000 -0.00012 -0.00013 2.05928 A5 2.09036 0.00011 0.00000 0.00012 0.00013 2.09048 A6 2.11801 -0.00002 0.00000 0.00093 0.00092 2.11893 A7 2.11933 -0.00002 0.00000 -0.00016 -0.00015 2.11917 A8 2.04444 0.00003 0.00000 -0.00006 -0.00006 2.04438 A9 2.11926 0.00000 0.00000 0.00025 0.00025 2.11951 A10 2.10441 0.00010 0.00000 0.00026 0.00026 2.10467 A11 2.12276 -0.00006 0.00000 0.00004 0.00004 2.12280 A12 2.05601 -0.00004 0.00000 -0.00030 -0.00030 2.05571 A13 2.10442 0.00011 0.00000 0.00030 0.00029 2.10471 A14 2.05593 -0.00004 0.00000 -0.00024 -0.00024 2.05569 A15 2.12283 -0.00006 0.00000 -0.00005 -0.00005 2.12277 A16 2.11951 -0.00004 0.00000 -0.00021 -0.00021 2.11931 A17 2.04427 0.00003 0.00000 0.00012 0.00012 2.04440 A18 2.11926 0.00001 0.00000 0.00010 0.00010 2.11936 A19 2.16818 -0.00001 0.00000 -0.00191 -0.00192 2.16626 A20 2.11486 0.00008 0.00000 0.00149 0.00149 2.11636 A21 1.59520 -0.00031 0.00000 -0.00234 -0.00235 1.59285 A22 1.95197 -0.00007 0.00000 -0.00087 -0.00087 1.95110 A23 1.43703 0.00021 0.00000 0.00730 0.00730 1.44434 A24 1.98025 0.00012 0.00000 -0.00125 -0.00125 1.97900 A25 2.16326 0.00012 0.00000 0.00290 0.00288 2.16615 A26 2.11593 -0.00003 0.00000 0.00075 0.00074 2.11668 A27 1.59971 -0.00025 0.00000 -0.00604 -0.00602 1.59369 A28 1.95233 -0.00007 0.00000 -0.00159 -0.00159 1.95074 A29 1.45059 0.00008 0.00000 -0.00245 -0.00244 1.44815 A30 1.97108 0.00016 0.00000 0.00363 0.00363 1.97470 A31 1.27753 0.00022 0.00000 0.00063 0.00062 1.27815 A32 1.87021 -0.00009 0.00000 0.00440 0.00440 1.87461 A33 1.98890 -0.00012 0.00000 -0.00986 -0.00985 1.97904 A34 1.86486 -0.00002 0.00000 0.00100 0.00100 1.86587 A35 1.98179 -0.00006 0.00000 -0.00047 -0.00048 1.98131 A36 2.24319 0.00011 0.00000 0.00318 0.00317 2.24636 D1 -0.00371 0.00001 0.00000 0.00138 0.00138 -0.00233 D2 -2.96014 -0.00007 0.00000 -0.00429 -0.00429 -2.96442 D3 2.95306 0.00013 0.00000 0.00784 0.00784 2.96090 D4 -0.00336 0.00004 0.00000 0.00217 0.00217 -0.00119 D5 -0.02259 0.00003 0.00000 0.00134 0.00135 -0.02125 D6 3.13680 0.00002 0.00000 0.00018 0.00018 3.13697 D7 -2.97650 -0.00009 0.00000 -0.00526 -0.00526 -2.98176 D8 0.18289 -0.00011 0.00000 -0.00643 -0.00643 0.17646 D9 0.63925 -0.00004 0.00000 0.00003 0.00003 0.63928 D10 -2.85796 -0.00004 0.00000 -0.00471 -0.00471 -2.86267 D11 -0.78629 -0.00008 0.00000 -0.00735 -0.00736 -0.79364 D12 -2.69351 0.00007 0.00000 0.00669 0.00668 -2.68683 D13 0.09246 0.00007 0.00000 0.00194 0.00194 0.09441 D14 2.16413 0.00003 0.00000 -0.00070 -0.00070 2.16343 D15 0.02791 -0.00005 0.00000 -0.00327 -0.00327 0.02464 D16 -3.13233 -0.00001 0.00000 -0.00112 -0.00112 -3.13345 D17 2.98124 0.00005 0.00000 0.00241 0.00241 2.98365 D18 -0.17899 0.00009 0.00000 0.00455 0.00455 -0.17444 D19 -0.64818 0.00007 0.00000 0.00548 0.00548 -0.64269 D20 2.86116 0.00000 0.00000 -0.00126 -0.00126 2.85990 D21 0.79714 -0.00001 0.00000 -0.00171 -0.00172 0.79542 D22 2.68495 -0.00002 0.00000 -0.00027 -0.00026 2.68469 D23 -0.08890 -0.00008 0.00000 -0.00701 -0.00701 -0.09591 D24 -2.15291 -0.00010 0.00000 -0.00746 -0.00747 -2.16038 D25 -0.02625 0.00004 0.00000 0.00241 0.00241 -0.02384 D26 3.12004 0.00004 0.00000 0.00200 0.00200 3.12204 D27 3.13479 0.00000 0.00000 0.00018 0.00018 3.13497 D28 -0.00211 0.00000 0.00000 -0.00024 -0.00023 -0.00234 D29 -0.00086 0.00000 0.00000 0.00043 0.00043 -0.00044 D30 -3.13753 -0.00001 0.00000 -0.00039 -0.00039 -3.13793 D31 3.13621 0.00000 0.00000 0.00083 0.00083 3.13704 D32 -0.00046 -0.00001 0.00000 0.00001 0.00001 -0.00045 D33 0.02555 -0.00004 0.00000 -0.00231 -0.00231 0.02324 D34 -3.13460 -0.00002 0.00000 -0.00109 -0.00109 -3.13569 D35 -3.12116 -0.00002 0.00000 -0.00146 -0.00146 -3.12261 D36 0.00187 -0.00001 0.00000 -0.00024 -0.00024 0.00164 D37 0.87673 0.00004 0.00000 0.00330 0.00329 0.88002 D38 2.67309 0.00009 0.00000 0.00348 0.00347 2.67656 D39 -1.02244 0.00001 0.00000 0.00193 0.00193 -1.02052 D40 -1.29382 0.00001 0.00000 0.00534 0.00534 -1.28848 D41 0.50254 0.00007 0.00000 0.00552 0.00552 0.50806 D42 3.09019 -0.00002 0.00000 0.00398 0.00398 3.09417 D43 3.06016 0.00000 0.00000 0.00330 0.00329 3.06345 D44 -1.42667 0.00005 0.00000 0.00348 0.00348 -1.42319 D45 1.16098 -0.00003 0.00000 0.00193 0.00193 1.16292 D46 -0.87800 -0.00010 0.00000 -0.00338 -0.00340 -0.88139 D47 -2.68136 -0.00006 0.00000 -0.00802 -0.00802 -2.68939 D48 1.03022 -0.00015 0.00000 -0.01396 -0.01397 1.01625 D49 1.28623 0.00004 0.00000 0.00042 0.00042 1.28665 D50 -0.51713 0.00008 0.00000 -0.00421 -0.00421 -0.52134 D51 -3.08873 0.00000 0.00000 -0.01016 -0.01015 -3.09889 D52 -3.06203 0.00001 0.00000 -0.00219 -0.00220 -3.06422 D53 1.41779 0.00005 0.00000 -0.00683 -0.00682 1.41097 D54 -1.15381 -0.00004 0.00000 -0.01277 -0.01277 -1.16658 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035741 0.001800 NO RMS Displacement 0.005949 0.001200 NO Predicted change in Energy=-1.056133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806713 0.742531 -0.419109 2 6 0 -0.794528 -0.716526 -0.463432 3 6 0 -1.968449 -1.425478 0.029242 4 6 0 -3.054535 -0.759006 0.489329 5 6 0 -3.067566 0.688288 0.531744 6 6 0 -1.993679 1.400062 0.112512 7 6 0 0.347966 1.445096 -0.669845 8 6 0 0.371957 -1.380547 -0.757233 9 1 0 -1.941327 -2.514573 -0.003085 10 1 0 -3.940996 -1.285417 0.841705 11 1 0 -3.963333 1.177120 0.913468 12 1 0 -1.986627 2.489507 0.143497 13 1 0 1.092348 1.151427 -1.403779 14 1 0 1.108099 -1.030158 -1.474677 15 1 0 0.485064 -2.438237 -0.549276 16 1 0 0.440036 2.490740 -0.399588 17 16 0 1.595481 -0.002505 0.732386 18 8 0 2.943798 0.013165 0.269876 19 8 0 1.114050 -0.045660 2.071582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459781 0.000000 3 C 2.500182 1.457199 0.000000 4 C 2.851767 2.452996 1.354787 0.000000 5 C 2.453267 2.851416 2.434866 1.447974 0.000000 6 C 1.457345 2.499923 2.826878 2.434950 1.354847 7 C 1.374681 2.453672 3.754290 4.216487 3.698977 8 C 2.451744 1.374020 2.469425 3.698794 4.215668 9 H 3.474069 2.181752 1.089913 2.136286 3.436972 10 H 3.940298 3.453589 2.137908 1.089536 2.180474 11 H 3.453821 3.939933 3.396311 2.180456 1.089527 12 H 2.181890 3.473918 3.916694 3.436985 2.136248 13 H 2.177890 2.816700 4.249996 4.942696 4.611467 14 H 2.814810 2.177378 3.447201 4.610679 4.941150 15 H 3.435538 2.146863 2.716633 4.053059 4.854374 16 H 2.147324 3.437263 4.617517 4.854179 4.052097 17 S 2.766145 2.766216 3.901392 4.717417 4.718205 18 O 3.882397 3.878824 5.124233 6.051810 6.054821 19 O 3.242547 3.243305 3.946752 4.515472 4.516158 6 7 8 9 10 6 C 0.000000 7 C 2.469294 0.000000 8 C 3.752928 2.827095 0.000000 9 H 3.916691 4.622165 2.684406 0.000000 10 H 3.396404 5.304307 4.600783 2.494628 0.000000 11 H 2.137936 4.600651 5.303549 4.307804 2.463683 12 H 1.089909 2.683774 4.620773 5.006432 4.307796 13 H 3.447393 1.085820 2.710696 4.960311 6.026189 14 H 4.248077 2.711538 1.086004 3.697036 5.560947 15 H 4.616782 3.887623 1.083858 2.488278 4.780568 16 H 2.715658 1.083922 3.888368 5.557092 5.915540 17 S 3.903013 2.370252 2.369594 4.400047 5.684223 18 O 5.130977 3.109959 3.100282 5.507124 7.029487 19 O 3.947916 3.213200 3.214781 4.442421 5.348185 11 12 13 14 15 11 H 0.000000 12 H 2.494511 0.000000 13 H 5.561493 3.696567 0.000000 14 H 6.024511 4.958211 2.182793 0.000000 15 H 5.915967 5.556245 3.739607 1.796448 0.000000 16 H 4.779056 2.486692 1.796572 3.741504 4.931456 17 S 5.685483 4.403228 2.479497 2.482890 2.967908 18 O 7.034022 5.518816 2.743105 2.738937 3.567317 19 O 5.349414 4.445085 3.675815 3.680383 3.604018 16 17 18 19 16 H 0.000000 17 S 2.971984 0.000000 18 O 3.585441 1.425525 0.000000 19 O 3.604760 1.423756 2.568576 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 -0.656222 0.730161 -0.646566 2 6 0 -0.654935 -0.729620 -0.647175 3 6 0 -1.798855 -1.414717 -0.059367 4 6 0 -2.849625 -0.726680 0.448505 5 6 0 -2.851943 0.721292 0.447624 6 6 0 -1.803142 1.412158 -0.060639 7 6 0 0.483923 1.416276 -0.991620 8 6 0 0.486710 -1.410817 -0.994373 9 1 0 -1.779855 -2.504464 -0.060214 10 1 0 -3.714638 -1.235671 0.872497 11 1 0 -3.718774 1.228008 0.870604 12 1 0 -1.788121 2.501960 -0.063318 13 1 0 1.178244 1.095189 -1.762222 14 1 0 1.177412 -1.087598 -1.767591 15 1 0 0.607049 -2.462605 -0.761972 16 1 0 0.598839 2.468844 -0.759709 17 16 0 1.810516 0.002155 0.371651 18 8 0 3.126581 -0.006091 -0.176095 19 8 0 1.415433 0.002783 1.739493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037577 0.7015480 0.6551554 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 337.7282730618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007659 0.000633 0.000982 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400459963481E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0001 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 0.000434874 0.000753063 -0.000222934 2 6 0.000281588 -0.000074176 -0.000036372 3 6 -0.000015546 -0.000149653 0.000089941 4 6 -0.000072425 -0.000039107 0.000003636 5 6 -0.000024343 0.000084250 -0.000037847 6 6 -0.000034022 0.000081869 0.000115392 7 6 -0.000601421 -0.000444312 -0.000093916 8 6 -0.000007759 -0.000087242 -0.000132499 9 1 0.000002339 -0.000003958 0.000004441 10 1 -0.000007611 -0.000000991 -0.000004233 11 1 -0.000008114 0.000002191 -0.000011180 12 1 0.000014549 0.000000821 0.000032470 13 1 0.000023068 0.000018399 0.000001683 14 1 0.000054588 0.000029298 0.000152703 15 1 -0.000101254 -0.000059346 -0.000047054 16 1 -0.000081576 -0.000049074 0.000034270 17 16 0.000042017 -0.000194999 -0.000001854 18 8 0.000026968 0.000120082 0.000029893 19 8 0.000074080 0.000012884 0.000123460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753063 RMS 0.000171964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693439 RMS 0.000088863 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06360 0.00304 0.00556 0.00873 0.01091 Eigenvalues --- 0.01187 0.01249 0.01584 0.01885 0.02163 Eigenvalues --- 0.02299 0.02632 0.02744 0.02955 0.02999 Eigenvalues --- 0.03286 0.03483 0.03700 0.03908 0.04384 Eigenvalues --- 0.04588 0.05111 0.05173 0.06151 0.10011 Eigenvalues --- 0.10240 0.10507 0.10906 0.11423 0.11534 Eigenvalues --- 0.14969 0.15326 0.16090 0.25715 0.25771 Eigenvalues --- 0.26171 0.26317 0.27022 0.27037 0.27696 Eigenvalues --- 0.28122 0.32170 0.37395 0.40100 0.47206 Eigenvalues --- 0.50041 0.51319 0.51960 0.53474 0.54307 Eigenvalues --- 0.71430 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D12 D19 1 -0.58821 -0.58500 0.22683 0.19509 -0.18312 D22 A31 A23 A29 D11 1 -0.17084 0.17007 0.10986 0.09856 0.09773 RFO step: Lambda0=1.060550331D-06 Lambda=-7.45144595D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330854 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75859 0.00024 0.00000 0.00082 0.00082 2.75940 R2 2.75398 0.00010 0.00000 -0.00033 -0.00033 2.75366 R3 2.59777 -0.00069 0.00000 -0.00175 -0.00175 2.59602 R4 2.75371 0.00014 0.00000 -0.00014 -0.00014 2.75356 R5 2.59652 -0.00003 0.00000 0.00016 0.00016 2.59668 R6 2.56018 0.00011 0.00000 0.00068 0.00068 2.56085 R7 2.05964 0.00000 0.00000 -0.00003 -0.00003 2.05961 R8 2.73627 0.00013 0.00000 -0.00027 -0.00027 2.73601 R9 2.05892 0.00001 0.00000 -0.00002 -0.00002 2.05891 R10 2.56029 0.00003 0.00000 0.00051 0.00051 2.56080 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05963 0.00000 0.00000 -0.00004 -0.00004 2.05959 R13 2.05190 0.00001 0.00000 -0.00011 -0.00011 2.05179 R14 2.04832 -0.00005 0.00000 0.00044 0.00044 2.04876 R15 4.47913 0.00017 0.00000 -0.00388 -0.00388 4.47524 R16 2.05225 -0.00005 0.00000 -0.00028 -0.00028 2.05197 R17 2.04820 0.00004 0.00000 0.00011 0.00011 2.04830 R18 4.47788 0.00005 0.00000 0.00041 0.00041 4.47829 R19 2.69385 0.00002 0.00000 0.00020 0.00020 2.69405 R20 2.69051 0.00009 0.00000 0.00009 0.00009 2.69060 A1 2.05877 0.00002 0.00000 0.00017 0.00017 2.05894 A2 2.09240 -0.00007 0.00000 -0.00109 -0.00109 2.09131 A3 2.11773 0.00005 0.00000 0.00107 0.00107 2.11880 A4 2.05928 -0.00003 0.00000 -0.00017 -0.00017 2.05911 A5 2.09048 0.00004 0.00000 0.00140 0.00140 2.09188 A6 2.11893 0.00000 0.00000 -0.00078 -0.00079 2.11815 A7 2.11917 -0.00003 0.00000 -0.00006 -0.00006 2.11912 A8 2.04438 0.00002 0.00000 0.00015 0.00015 2.04453 A9 2.11951 0.00002 0.00000 -0.00010 -0.00010 2.11941 A10 2.10467 0.00003 0.00000 0.00007 0.00007 2.10473 A11 2.12280 -0.00001 0.00000 -0.00006 -0.00006 2.12274 A12 2.05571 -0.00002 0.00000 0.00000 0.00000 2.05570 A13 2.10471 0.00003 0.00000 0.00006 0.00006 2.10477 A14 2.05569 -0.00002 0.00000 -0.00001 -0.00001 2.05568 A15 2.12277 -0.00002 0.00000 -0.00004 -0.00004 2.12273 A16 2.11931 -0.00002 0.00000 -0.00011 -0.00011 2.11920 A17 2.04440 0.00001 0.00000 0.00002 0.00002 2.04441 A18 2.11936 0.00001 0.00000 0.00010 0.00010 2.11946 A19 2.16626 0.00009 0.00000 0.00391 0.00390 2.17017 A20 2.11636 -0.00013 0.00000 -0.00314 -0.00314 2.11321 A21 1.59285 0.00014 0.00000 0.00141 0.00141 1.59426 A22 1.95110 0.00003 0.00000 -0.00112 -0.00112 1.94998 A23 1.44434 -0.00004 0.00000 0.00178 0.00178 1.44611 A24 1.97900 -0.00005 0.00000 -0.00096 -0.00096 1.97804 A25 2.16615 -0.00005 0.00000 -0.00092 -0.00093 2.16521 A26 2.11668 0.00003 0.00000 -0.00040 -0.00040 2.11627 A27 1.59369 -0.00003 0.00000 -0.00140 -0.00140 1.59228 A28 1.95074 0.00002 0.00000 0.00216 0.00216 1.95290 A29 1.44815 -0.00005 0.00000 -0.00479 -0.00479 1.44336 A30 1.97470 0.00006 0.00000 0.00365 0.00365 1.97836 A31 1.27815 -0.00009 0.00000 0.00078 0.00078 1.27893 A32 1.87461 0.00003 0.00000 -0.00433 -0.00433 1.87027 A33 1.97904 0.00001 0.00000 0.00285 0.00284 1.98188 A34 1.86587 0.00004 0.00000 -0.00300 -0.00301 1.86286 A35 1.98131 0.00010 0.00000 0.00518 0.00518 1.98648 A36 2.24636 -0.00008 0.00000 -0.00085 -0.00085 2.24552 D1 -0.00233 0.00004 0.00000 -0.00044 -0.00044 -0.00277 D2 -2.96442 0.00001 0.00000 -0.00313 -0.00313 -2.96755 D3 2.96090 0.00003 0.00000 0.00064 0.00064 2.96154 D4 -0.00119 0.00001 0.00000 -0.00204 -0.00205 -0.00324 D5 -0.02125 -0.00005 0.00000 -0.00072 -0.00072 -0.02197 D6 3.13697 -0.00003 0.00000 -0.00077 -0.00077 3.13620 D7 -2.98176 -0.00004 0.00000 -0.00159 -0.00159 -2.98334 D8 0.17646 -0.00002 0.00000 -0.00164 -0.00164 0.17482 D9 0.63928 0.00002 0.00000 0.00419 0.00419 0.64347 D10 -2.86267 -0.00001 0.00000 0.00265 0.00265 -2.86002 D11 -0.79364 -0.00002 0.00000 0.00136 0.00135 -0.79229 D12 -2.68683 0.00002 0.00000 0.00520 0.00521 -2.68162 D13 0.09441 -0.00002 0.00000 0.00367 0.00367 0.09807 D14 2.16343 -0.00002 0.00000 0.00237 0.00237 2.16580 D15 0.02464 0.00000 0.00000 0.00124 0.00124 0.02588 D16 -3.13345 -0.00001 0.00000 0.00093 0.00093 -3.13252 D17 2.98365 0.00003 0.00000 0.00421 0.00421 2.98786 D18 -0.17444 0.00002 0.00000 0.00390 0.00390 -0.17054 D19 -0.64269 0.00011 0.00000 0.00684 0.00684 -0.63586 D20 2.85990 0.00009 0.00000 0.00349 0.00349 2.86339 D21 0.79542 0.00003 0.00000 0.00015 0.00015 0.79557 D22 2.68469 0.00009 0.00000 0.00398 0.00398 2.68867 D23 -0.09591 0.00007 0.00000 0.00063 0.00063 -0.09527 D24 -2.16038 0.00001 0.00000 -0.00271 -0.00270 -2.16309 D25 -0.02384 -0.00002 0.00000 -0.00089 -0.00089 -0.02473 D26 3.12204 -0.00001 0.00000 -0.00086 -0.00086 3.12118 D27 3.13497 -0.00001 0.00000 -0.00057 -0.00057 3.13440 D28 -0.00234 0.00000 0.00000 -0.00053 -0.00054 -0.00288 D29 -0.00044 0.00001 0.00000 -0.00032 -0.00032 -0.00075 D30 -3.13793 0.00001 0.00000 -0.00033 -0.00033 -3.13825 D31 3.13704 0.00000 0.00000 -0.00035 -0.00035 3.13668 D32 -0.00045 0.00000 0.00000 -0.00036 -0.00036 -0.00082 D33 0.02324 0.00003 0.00000 0.00113 0.00113 0.02437 D34 -3.13569 0.00001 0.00000 0.00118 0.00118 -3.13452 D35 -3.12261 0.00003 0.00000 0.00114 0.00114 -3.12148 D36 0.00164 0.00001 0.00000 0.00119 0.00119 0.00282 D37 0.88002 0.00010 0.00000 -0.00011 -0.00011 0.87991 D38 2.67656 0.00011 0.00000 -0.00211 -0.00211 2.67445 D39 -1.02052 0.00003 0.00000 -0.00561 -0.00562 -1.02613 D40 -1.28848 0.00002 0.00000 -0.00375 -0.00375 -1.29223 D41 0.50806 0.00003 0.00000 -0.00575 -0.00575 0.50231 D42 3.09417 -0.00005 0.00000 -0.00926 -0.00926 3.08491 D43 3.06345 0.00001 0.00000 -0.00324 -0.00324 3.06021 D44 -1.42319 0.00002 0.00000 -0.00524 -0.00524 -1.42843 D45 1.16292 -0.00006 0.00000 -0.00874 -0.00875 1.15417 D46 -0.88139 0.00010 0.00000 0.00085 0.00084 -0.88055 D47 -2.68939 0.00010 0.00000 0.00459 0.00459 -2.68480 D48 1.01625 0.00006 0.00000 0.00338 0.00339 1.01964 D49 1.28665 0.00006 0.00000 0.00037 0.00037 1.28703 D50 -0.52134 0.00006 0.00000 0.00412 0.00412 -0.51722 D51 -3.09889 0.00002 0.00000 0.00291 0.00292 -3.09597 D52 -3.06422 0.00006 0.00000 0.00086 0.00086 -3.06337 D53 1.41097 0.00006 0.00000 0.00460 0.00460 1.41557 D54 -1.16658 0.00002 0.00000 0.00340 0.00340 -1.16318 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.018106 0.001800 NO RMS Displacement 0.003308 0.001200 NO Predicted change in Energy=-3.196125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806400 0.742699 -0.417270 2 6 0 -0.793898 -0.716803 -0.461152 3 6 0 -1.968261 -1.425570 0.030505 4 6 0 -3.055665 -0.758716 0.487970 5 6 0 -3.069009 0.688462 0.529409 6 6 0 -1.994034 1.400330 0.112256 7 6 0 0.348203 1.443662 -0.667765 8 6 0 0.371440 -1.382336 -0.756467 9 1 0 -1.940868 -2.514682 -0.000494 10 1 0 -3.942767 -1.285032 0.838845 11 1 0 -3.965788 1.177400 0.908635 12 1 0 -1.986763 2.489745 0.143547 13 1 0 1.093124 1.154372 -1.402804 14 1 0 1.108996 -1.029381 -1.470973 15 1 0 0.482188 -2.440779 -0.550782 16 1 0 0.438780 2.488910 -0.394544 17 16 0 1.596207 -0.003126 0.731396 18 8 0 2.941929 0.014464 0.261135 19 8 0 1.123631 -0.043789 2.073872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460214 0.000000 3 C 2.500363 1.457124 0.000000 4 C 2.851824 2.453198 1.355144 0.000000 5 C 2.453272 2.851686 2.435094 1.447833 0.000000 6 C 1.457172 2.500274 2.827200 2.435097 1.355118 7 C 1.373756 2.452486 3.753143 4.215746 3.698769 8 C 2.453189 1.374103 2.468886 3.698997 4.216441 9 H 3.474370 2.181769 1.089897 2.136536 3.437096 10 H 3.940344 3.453731 2.138185 1.089528 2.180339 11 H 3.453798 3.940204 3.396569 2.180327 1.089534 12 H 2.181730 3.474268 3.916990 3.437103 2.136531 13 H 2.179207 2.819371 4.252359 4.944429 4.612361 14 H 2.814125 2.176797 3.446870 4.610327 4.940470 15 H 3.436977 2.146747 2.715372 4.052746 4.854891 16 H 2.144818 3.435189 4.614940 4.851500 4.049678 17 S 2.765539 2.764797 3.901285 4.719119 4.720522 18 O 3.878212 3.874642 5.122193 6.051479 6.054554 19 O 3.247980 3.249032 3.955309 4.526889 4.527669 6 7 8 9 10 6 C 0.000000 7 C 2.469086 0.000000 8 C 3.754115 2.827485 0.000000 9 H 3.916995 4.620994 2.683370 0.000000 10 H 3.396565 5.303590 4.600747 2.494820 0.000000 11 H 2.138161 4.600701 5.304372 4.307932 2.463528 12 H 1.089889 2.684136 4.622138 5.006709 4.307937 13 H 3.447672 1.085761 2.715412 4.963218 6.027925 14 H 4.247223 2.709224 1.085856 3.697309 5.560659 15 H 4.617944 3.888511 1.083915 2.485856 4.779858 16 H 2.713013 1.084157 3.888711 5.554632 5.912854 17 S 3.904209 2.368197 2.369812 4.399372 5.686392 18 O 5.128988 3.103687 3.097414 5.505156 7.030041 19 O 3.956419 3.214090 3.219987 4.449659 5.360445 11 12 13 14 15 11 H 0.000000 12 H 2.494824 0.000000 13 H 5.562002 3.695961 0.000000 14 H 6.023774 4.957282 2.184875 0.000000 15 H 5.916554 5.557686 3.744902 1.797688 0.000000 16 H 4.776877 2.484513 1.796036 3.739821 4.932355 17 S 5.688659 4.404276 2.479456 2.478104 2.971055 18 O 7.034787 5.516597 2.736085 2.729368 3.568999 19 O 5.362020 4.451909 3.677471 3.679338 3.611900 16 17 18 19 16 H 0.000000 17 S 2.969448 0.000000 18 O 3.580300 1.425631 0.000000 19 O 3.602314 1.423806 2.568193 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 -0.656281 0.729834 -0.645028 2 6 0 -0.654721 -0.730379 -0.643840 3 6 0 -1.799239 -1.414715 -0.056498 4 6 0 -2.851508 -0.725842 0.448081 5 6 0 -2.854132 0.721985 0.444896 6 6 0 -1.804027 1.412475 -0.061905 7 6 0 0.483863 1.413979 -0.990313 8 6 0 0.485677 -1.413505 -0.991676 9 1 0 -1.779937 -2.504440 -0.055018 10 1 0 -3.717323 -1.234342 0.871002 11 1 0 -3.722149 1.229174 0.864884 12 1 0 -1.788716 2.502251 -0.065308 13 1 0 1.178738 1.096478 -1.761818 14 1 0 1.178084 -1.088397 -1.762364 15 1 0 0.603437 -2.465885 -0.760372 16 1 0 0.597503 2.466465 -0.756310 17 16 0 1.810546 0.001783 0.371294 18 8 0 3.123593 -0.005338 -0.183938 19 8 0 1.424387 0.006233 1.741726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041208 0.7011710 0.6547215 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 337.7074675798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 -0.000316 0.000013 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400526676776E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 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 -0.000155335 -0.000453828 -0.000204662 2 6 0.000069939 -0.000094754 -0.000236835 3 6 -0.000387330 0.000071630 0.000232450 4 6 0.000235379 -0.000263097 -0.000125170 5 6 0.000197569 0.000256690 -0.000124591 6 6 -0.000255191 -0.000071487 0.000290997 7 6 0.000113754 0.000558839 -0.000015663 8 6 -0.000238437 0.000275117 0.000093885 9 1 -0.000017320 0.000001084 0.000001669 10 1 0.000010986 -0.000011945 0.000000869 11 1 0.000009384 0.000012841 -0.000004898 12 1 -0.000017021 0.000001607 0.000016259 13 1 -0.000056081 -0.000184098 0.000026582 14 1 0.000082851 -0.000182328 -0.000088117 15 1 0.000002481 0.000026569 -0.000056477 16 1 0.000069523 0.000068450 -0.000067508 17 16 0.000272373 -0.000088499 0.000195734 18 8 0.000086101 0.000091078 0.000044815 19 8 -0.000023624 -0.000013867 0.000020662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558839 RMS 0.000171569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372805 RMS 0.000081065 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06418 0.00333 0.00567 0.00700 0.01121 Eigenvalues --- 0.01194 0.01249 0.01596 0.01879 0.02241 Eigenvalues --- 0.02311 0.02646 0.02744 0.02954 0.03019 Eigenvalues --- 0.03292 0.03533 0.03772 0.03996 0.04413 Eigenvalues --- 0.04807 0.05136 0.05186 0.06206 0.10231 Eigenvalues --- 0.10258 0.10511 0.10906 0.11423 0.11546 Eigenvalues --- 0.14979 0.15333 0.16124 0.25737 0.25771 Eigenvalues --- 0.26182 0.26320 0.27035 0.27041 0.27698 Eigenvalues --- 0.28123 0.32402 0.37597 0.40230 0.47420 Eigenvalues --- 0.50046 0.51321 0.51988 0.53520 0.54307 Eigenvalues --- 0.71522 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.63529 -0.53096 -0.22731 0.20134 -0.18806 A31 D12 A29 D11 R5 1 0.16269 0.15018 0.13247 0.09983 0.09048 RFO step: Lambda0=1.330169887D-06 Lambda=-7.30265571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277997 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75940 -0.00007 0.00000 -0.00049 -0.00049 2.75892 R2 2.75366 0.00014 0.00000 0.00022 0.00022 2.75388 R3 2.59602 0.00037 0.00000 0.00005 0.00005 2.59607 R4 2.75356 0.00020 0.00000 0.00016 0.00016 2.75373 R5 2.59668 -0.00009 0.00000 0.00048 0.00048 2.59716 R6 2.56085 -0.00031 0.00000 -0.00028 -0.00028 2.56057 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73601 0.00014 0.00000 0.00017 0.00017 2.73617 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56080 -0.00027 0.00000 -0.00029 -0.00029 2.56051 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05179 -0.00001 0.00000 0.00017 0.00017 2.05196 R14 2.04876 0.00005 0.00000 -0.00033 -0.00033 2.04843 R15 4.47524 0.00022 0.00000 0.00399 0.00399 4.47924 R16 2.05197 0.00005 0.00000 0.00015 0.00015 2.05212 R17 2.04830 -0.00004 0.00000 0.00021 0.00021 2.04851 R18 4.47829 0.00025 0.00000 -0.00575 -0.00575 4.47254 R19 2.69405 0.00007 0.00000 0.00005 0.00005 2.69411 R20 2.69060 0.00003 0.00000 0.00014 0.00014 2.69074 A1 2.05894 -0.00002 0.00000 0.00008 0.00008 2.05902 A2 2.09131 0.00005 0.00000 -0.00034 -0.00034 2.09097 A3 2.11880 -0.00003 0.00000 0.00006 0.00006 2.11886 A4 2.05911 -0.00003 0.00000 -0.00003 -0.00004 2.05907 A5 2.09188 -0.00006 0.00000 -0.00072 -0.00073 2.09116 A6 2.11815 0.00008 0.00000 0.00021 0.00021 2.11835 A7 2.11912 0.00000 0.00000 0.00002 0.00002 2.11914 A8 2.04453 0.00002 0.00000 0.00002 0.00002 2.04455 A9 2.11941 -0.00002 0.00000 -0.00005 -0.00005 2.11937 A10 2.10473 0.00003 0.00000 0.00001 0.00001 2.10474 A11 2.12274 -0.00003 0.00000 -0.00007 -0.00007 2.12267 A12 2.05570 0.00000 0.00000 0.00006 0.00006 2.05577 A13 2.10477 0.00003 0.00000 -0.00005 -0.00005 2.10472 A14 2.05568 0.00000 0.00000 0.00008 0.00008 2.05576 A15 2.12273 -0.00003 0.00000 -0.00004 -0.00004 2.12269 A16 2.11920 0.00000 0.00000 -0.00004 -0.00004 2.11916 A17 2.04441 0.00002 0.00000 0.00003 0.00003 2.04444 A18 2.11946 -0.00002 0.00000 0.00000 0.00000 2.11945 A19 2.17017 -0.00013 0.00000 -0.00229 -0.00229 2.16787 A20 2.11321 0.00009 0.00000 0.00193 0.00193 2.11514 A21 1.59426 -0.00001 0.00000 -0.00070 -0.00070 1.59355 A22 1.94998 0.00004 0.00000 0.00063 0.00063 1.95061 A23 1.44611 -0.00004 0.00000 -0.00179 -0.00179 1.44432 A24 1.97804 0.00000 0.00000 0.00100 0.00099 1.97903 A25 2.16521 0.00011 0.00000 0.00087 0.00085 2.16607 A26 2.11627 -0.00007 0.00000 -0.00069 -0.00069 2.11558 A27 1.59228 0.00013 0.00000 0.00266 0.00266 1.59494 A28 1.95290 -0.00007 0.00000 -0.00161 -0.00160 1.95130 A29 1.44336 0.00001 0.00000 0.00404 0.00403 1.44739 A30 1.97836 -0.00003 0.00000 -0.00233 -0.00233 1.97602 A31 1.27893 -0.00006 0.00000 -0.00044 -0.00044 1.27849 A32 1.87027 0.00001 0.00000 0.00172 0.00172 1.87199 A33 1.98188 0.00001 0.00000 0.00008 0.00007 1.98195 A34 1.86286 0.00010 0.00000 0.00389 0.00389 1.86675 A35 1.98648 -0.00002 0.00000 -0.00427 -0.00427 1.98221 A36 2.24552 -0.00004 0.00000 -0.00067 -0.00067 2.24484 D1 -0.00277 0.00001 0.00000 0.00239 0.00239 -0.00039 D2 -2.96755 0.00004 0.00000 0.00580 0.00580 -2.96175 D3 2.96154 -0.00002 0.00000 0.00114 0.00114 2.96268 D4 -0.00324 0.00000 0.00000 0.00455 0.00455 0.00132 D5 -0.02197 -0.00004 0.00000 -0.00193 -0.00193 -0.02389 D6 3.13620 -0.00002 0.00000 -0.00134 -0.00134 3.13486 D7 -2.98334 -0.00001 0.00000 -0.00062 -0.00062 -2.98396 D8 0.17482 0.00001 0.00000 -0.00003 -0.00003 0.17479 D9 0.64347 -0.00004 0.00000 -0.00397 -0.00397 0.63950 D10 -2.86002 -0.00002 0.00000 -0.00288 -0.00288 -2.86290 D11 -0.79229 0.00000 0.00000 -0.00148 -0.00148 -0.79377 D12 -2.68162 -0.00008 0.00000 -0.00526 -0.00526 -2.68688 D13 0.09807 -0.00006 0.00000 -0.00417 -0.00417 0.09390 D14 2.16580 -0.00003 0.00000 -0.00277 -0.00277 2.16303 D15 0.02588 0.00002 0.00000 -0.00131 -0.00131 0.02457 D16 -3.13252 0.00001 0.00000 -0.00147 -0.00147 -3.13399 D17 2.98786 -0.00002 0.00000 -0.00488 -0.00488 2.98298 D18 -0.17054 -0.00003 0.00000 -0.00503 -0.00503 -0.17557 D19 -0.63586 -0.00011 0.00000 -0.00851 -0.00851 -0.64437 D20 2.86339 0.00002 0.00000 -0.00312 -0.00312 2.86027 D21 0.79557 -0.00001 0.00000 -0.00189 -0.00189 0.79369 D22 2.68867 -0.00007 0.00000 -0.00496 -0.00496 2.68371 D23 -0.09527 0.00006 0.00000 0.00044 0.00044 -0.09484 D24 -2.16309 0.00003 0.00000 0.00167 0.00167 -2.16142 D25 -0.02473 -0.00003 0.00000 -0.00035 -0.00035 -0.02508 D26 3.12118 -0.00001 0.00000 -0.00007 -0.00007 3.12111 D27 3.13440 -0.00002 0.00000 -0.00019 -0.00019 3.13421 D28 -0.00288 0.00000 0.00000 0.00009 0.00009 -0.00279 D29 -0.00075 0.00000 0.00000 0.00091 0.00091 0.00015 D30 -3.13825 0.00001 0.00000 0.00122 0.00122 -3.13704 D31 3.13668 -0.00002 0.00000 0.00064 0.00064 3.13732 D32 -0.00082 0.00000 0.00000 0.00094 0.00094 0.00013 D33 0.02437 0.00003 0.00000 0.00028 0.00028 0.02464 D34 -3.13452 0.00001 0.00000 -0.00033 -0.00033 -3.13484 D35 -3.12148 0.00002 0.00000 -0.00004 -0.00004 -3.12152 D36 0.00282 0.00000 0.00000 -0.00065 -0.00065 0.00217 D37 0.87991 -0.00011 0.00000 0.00060 0.00060 0.88051 D38 2.67445 -0.00002 0.00000 0.00425 0.00425 2.67871 D39 -1.02613 -0.00006 0.00000 0.00548 0.00548 -1.02065 D40 -1.29223 0.00002 0.00000 0.00271 0.00271 -1.28952 D41 0.50231 0.00010 0.00000 0.00637 0.00637 0.50868 D42 3.08491 0.00007 0.00000 0.00760 0.00760 3.09251 D43 3.06021 0.00000 0.00000 0.00274 0.00274 3.06295 D44 -1.42843 0.00008 0.00000 0.00640 0.00640 -1.42203 D45 1.15417 0.00004 0.00000 0.00763 0.00763 1.16179 D46 -0.88055 -0.00004 0.00000 0.00074 0.00074 -0.87981 D47 -2.68480 -0.00001 0.00000 -0.00007 -0.00008 -2.68488 D48 1.01964 -0.00005 0.00000 0.00138 0.00138 1.02102 D49 1.28703 0.00006 0.00000 0.00100 0.00100 1.28803 D50 -0.51722 0.00008 0.00000 0.00018 0.00019 -0.51704 D51 -3.09597 0.00004 0.00000 0.00164 0.00164 -3.09433 D52 -3.06337 -0.00002 0.00000 0.00085 0.00085 -3.06251 D53 1.41557 0.00001 0.00000 0.00004 0.00004 1.41561 D54 -1.16318 -0.00003 0.00000 0.00149 0.00149 -1.16169 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.011031 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-2.987380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807130 0.743197 -0.418705 2 6 0 -0.794309 -0.716032 -0.462948 3 6 0 -1.968591 -1.425180 0.028614 4 6 0 -3.055412 -0.758742 0.487634 5 6 0 -3.068236 0.688461 0.531382 6 6 0 -1.993716 1.400511 0.113875 7 6 0 0.347246 1.444129 -0.670459 8 6 0 0.372787 -1.380595 -0.754660 9 1 0 -1.941576 -2.514257 -0.003944 10 1 0 -3.942392 -1.285376 0.838347 11 1 0 -3.964168 1.177154 0.912905 12 1 0 -1.986125 2.489887 0.146577 13 1 0 1.091664 1.150978 -1.404606 14 1 0 1.109470 -1.031265 -1.471960 15 1 0 0.484037 -2.438543 -0.546145 16 1 0 0.439206 2.489893 -0.400382 17 16 0 1.595871 -0.003069 0.731298 18 8 0 2.943423 0.016460 0.266295 19 8 0 1.118997 -0.047781 2.072201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459956 0.000000 3 C 2.500188 1.457210 0.000000 4 C 2.851673 2.453164 1.354998 0.000000 5 C 2.453215 2.851673 2.435051 1.447920 0.000000 6 C 1.457288 2.500211 2.827089 2.435009 1.354962 7 C 1.373780 2.452041 3.752964 4.215673 3.698781 8 C 2.452664 1.374355 2.469323 3.698992 4.216105 9 H 3.474190 2.181861 1.089898 2.136379 3.437054 10 H 3.940197 3.453686 2.138014 1.089531 2.180460 11 H 3.453751 3.940194 3.396534 2.180455 1.089529 12 H 2.181857 3.474171 3.916883 3.437046 2.136394 13 H 2.178006 2.815909 4.249220 4.942250 4.611588 14 H 2.816277 2.177579 3.446933 4.610912 4.942071 15 H 3.436105 2.146656 2.715259 4.051929 4.853644 16 H 2.145842 3.435612 4.616202 4.853303 4.051604 17 S 2.766557 2.765411 3.901481 4.718564 4.719331 18 O 3.881240 3.878012 5.124715 6.052764 6.054908 19 O 3.246572 3.245656 3.950529 4.521284 4.522068 6 7 8 9 10 6 C 0.000000 7 C 2.469248 0.000000 8 C 3.753564 2.826095 0.000000 9 H 3.916888 4.620798 2.684220 0.000000 10 H 3.396497 5.303555 4.600816 2.494568 0.000000 11 H 2.137994 4.600719 5.303964 4.307901 2.463755 12 H 1.089893 2.684358 4.621399 5.006605 4.307916 13 H 3.447843 1.085849 2.710734 4.959470 6.025644 14 H 4.249490 2.711266 1.085934 3.696378 5.560881 15 H 4.616624 3.887069 1.084024 2.486627 4.779109 16 H 2.714834 1.083983 3.887236 5.555790 5.914855 17 S 3.903381 2.370310 2.366767 4.400020 5.685783 18 O 5.129734 3.107391 3.098755 5.508246 7.031107 19 O 3.952414 3.216144 3.213156 4.445334 5.354596 11 12 13 14 15 11 H 0.000000 12 H 2.494631 0.000000 13 H 5.561743 3.697517 0.000000 14 H 6.025487 4.959927 2.183355 0.000000 15 H 5.915118 5.556166 3.740431 1.796867 0.000000 16 H 4.778882 2.486241 1.796347 3.741134 4.930795 17 S 5.686823 4.403116 2.479544 2.479540 2.966406 18 O 7.034212 5.516576 2.740083 2.735442 3.568708 19 O 5.355652 4.448547 3.677766 3.678099 3.602035 16 17 18 19 16 H 0.000000 17 S 2.972110 0.000000 18 O 3.582378 1.425659 0.000000 19 O 3.607710 1.423879 2.567870 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 -0.656890 0.731429 -0.645090 2 6 0 -0.654954 -0.728523 -0.647132 3 6 0 -1.799329 -1.414448 -0.061149 4 6 0 -2.850928 -0.726989 0.446354 5 6 0 -2.852965 0.720929 0.448256 6 6 0 -1.803401 1.412636 -0.057588 7 6 0 0.482892 1.416242 -0.990348 8 6 0 0.487451 -1.409848 -0.992906 9 1 0 -1.780444 -2.504180 -0.063323 10 1 0 -3.716583 -1.236682 0.868173 11 1 0 -3.719996 1.227068 0.871523 12 1 0 -1.787739 2.502417 -0.057483 13 1 0 1.177275 1.096449 -1.761472 14 1 0 1.178728 -1.086901 -1.765624 15 1 0 0.605966 -2.462096 -0.760880 16 1 0 0.597669 2.468690 -0.757543 17 16 0 1.810511 0.001131 0.370998 18 8 0 3.125699 -0.002761 -0.179247 19 8 0 1.420014 -0.001168 1.740282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046079 0.7012969 0.6548904 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 337.7219776203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001212 0.000155 -0.000046 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400266074092E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0001 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 -0.000165532 -0.000211891 -0.000094613 2 6 0.000106481 -0.000128285 0.000083447 3 6 -0.000145787 0.000005139 0.000080928 4 6 0.000083159 -0.000109279 -0.000051527 5 6 0.000069126 0.000105843 -0.000053958 6 6 -0.000122821 0.000007415 0.000061514 7 6 0.000226221 0.000301212 -0.000085535 8 6 -0.000153476 0.000035221 -0.000061800 9 1 0.000003012 0.000000086 0.000005535 10 1 -0.000000214 0.000001352 0.000003597 11 1 -0.000001729 -0.000000875 -0.000002237 12 1 0.000004923 0.000000549 0.000023983 13 1 -0.000025919 -0.000020845 -0.000013215 14 1 0.000044917 -0.000026170 0.000026368 15 1 -0.000034662 0.000013591 -0.000045845 16 1 0.000023515 0.000027984 0.000019854 17 16 0.000058670 -0.000091682 0.000064832 18 8 0.000015733 0.000073916 0.000008860 19 8 0.000014383 0.000016717 0.000029810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301212 RMS 0.000085304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298498 RMS 0.000042947 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05712 0.00080 0.00558 0.00658 0.01172 Eigenvalues --- 0.01195 0.01288 0.01581 0.01944 0.02204 Eigenvalues --- 0.02316 0.02633 0.02741 0.02910 0.02957 Eigenvalues --- 0.03300 0.03533 0.03755 0.03945 0.04416 Eigenvalues --- 0.04685 0.05100 0.05204 0.06057 0.10207 Eigenvalues --- 0.10449 0.10657 0.10907 0.11426 0.11570 Eigenvalues --- 0.14983 0.15340 0.16136 0.25748 0.25772 Eigenvalues --- 0.26192 0.26324 0.27037 0.27069 0.27700 Eigenvalues --- 0.28123 0.32667 0.37837 0.40426 0.47686 Eigenvalues --- 0.50045 0.51321 0.52042 0.53549 0.54307 Eigenvalues --- 0.71565 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.61022 -0.55699 -0.21611 0.21167 -0.18608 A31 D12 A29 D11 A23 1 0.16468 0.16165 0.13375 0.10398 0.09462 RFO step: Lambda0=2.000614319D-07 Lambda=-1.10536131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592266 RMS(Int)= 0.00015111 Iteration 2 RMS(Cart)= 0.00016269 RMS(Int)= 0.00001840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 0.00006 0.00000 -0.00190 -0.00191 2.75701 R2 2.75388 0.00007 0.00000 0.00059 0.00059 2.75446 R3 2.59607 0.00030 0.00000 0.00661 0.00661 2.60268 R4 2.75373 0.00008 0.00000 0.00097 0.00097 2.75470 R5 2.59716 -0.00007 0.00000 -0.00118 -0.00118 2.59597 R6 2.56057 -0.00010 0.00000 -0.00118 -0.00117 2.55941 R7 2.05961 0.00000 0.00000 -0.00003 -0.00003 2.05958 R8 2.73617 0.00007 0.00000 0.00049 0.00050 2.73667 R9 2.05892 0.00000 0.00000 0.00006 0.00006 2.05897 R10 2.56051 -0.00009 0.00000 -0.00080 -0.00080 2.55970 R11 2.05891 0.00000 0.00000 0.00005 0.00005 2.05897 R12 2.05960 0.00000 0.00000 0.00002 0.00002 2.05962 R13 2.05196 0.00000 0.00000 0.00028 0.00028 2.05224 R14 2.04843 0.00003 0.00000 0.00009 0.00009 2.04852 R15 4.47924 0.00008 0.00000 -0.01448 -0.01448 4.46475 R16 2.05212 0.00000 0.00000 -0.00065 -0.00065 2.05146 R17 2.04851 -0.00003 0.00000 -0.00001 -0.00001 2.04850 R18 4.47254 0.00012 0.00000 0.00923 0.00924 4.48178 R19 2.69411 0.00001 0.00000 0.00122 0.00122 2.69532 R20 2.69074 0.00002 0.00000 0.00035 0.00035 2.69109 A1 2.05902 -0.00001 0.00000 -0.00013 -0.00016 2.05886 A2 2.09097 0.00003 0.00000 0.00325 0.00324 2.09421 A3 2.11886 -0.00002 0.00000 -0.00325 -0.00321 2.11565 A4 2.05907 -0.00001 0.00000 0.00037 0.00036 2.05943 A5 2.09116 -0.00001 0.00000 0.00033 0.00031 2.09147 A6 2.11835 0.00003 0.00000 -0.00004 -0.00001 2.11834 A7 2.11914 -0.00001 0.00000 -0.00036 -0.00038 2.11876 A8 2.04455 0.00000 0.00000 -0.00021 -0.00020 2.04435 A9 2.11937 0.00001 0.00000 0.00054 0.00055 2.11991 A10 2.10474 0.00002 0.00000 -0.00012 -0.00013 2.10461 A11 2.12267 -0.00001 0.00000 0.00044 0.00045 2.12311 A12 2.05577 -0.00001 0.00000 -0.00033 -0.00032 2.05544 A13 2.10472 0.00002 0.00000 0.00009 0.00007 2.10479 A14 2.05576 -0.00001 0.00000 -0.00037 -0.00036 2.05540 A15 2.12269 -0.00001 0.00000 0.00027 0.00028 2.12297 A16 2.11916 -0.00001 0.00000 -0.00029 -0.00033 2.11883 A17 2.04444 0.00001 0.00000 0.00027 0.00029 2.04473 A18 2.11945 0.00000 0.00000 0.00003 0.00005 2.11951 A19 2.16787 -0.00005 0.00000 -0.00473 -0.00476 2.16312 A20 2.11514 0.00005 0.00000 0.00143 0.00143 2.11658 A21 1.59355 -0.00006 0.00000 0.00269 0.00269 1.59624 A22 1.95061 0.00000 0.00000 0.00111 0.00111 1.95172 A23 1.44432 0.00002 0.00000 0.00432 0.00434 1.44866 A24 1.97903 0.00001 0.00000 -0.00193 -0.00193 1.97711 A25 2.16607 0.00004 0.00000 0.00443 0.00441 2.17048 A26 2.11558 -0.00004 0.00000 -0.00572 -0.00571 2.10987 A27 1.59494 0.00003 0.00000 0.00243 0.00241 1.59736 A28 1.95130 -0.00001 0.00000 0.00216 0.00218 1.95347 A29 1.44739 -0.00003 0.00000 -0.01091 -0.01087 1.43652 A30 1.97602 0.00003 0.00000 0.00715 0.00716 1.98318 A31 1.27849 0.00002 0.00000 0.00335 0.00332 1.28181 A32 1.87199 -0.00005 0.00000 -0.02460 -0.02458 1.84741 A33 1.98195 0.00002 0.00000 0.02123 0.02123 2.00318 A34 1.86675 0.00005 0.00000 0.00625 0.00630 1.87305 A35 1.98221 -0.00001 0.00000 0.00194 0.00184 1.98405 A36 2.24484 -0.00001 0.00000 -0.00469 -0.00468 2.24016 D1 -0.00039 0.00001 0.00000 0.00975 0.00975 0.00937 D2 -2.96175 -0.00001 0.00000 0.00569 0.00569 -2.95606 D3 2.96268 0.00000 0.00000 0.00859 0.00860 2.97129 D4 0.00132 -0.00002 0.00000 0.00453 0.00454 0.00586 D5 -0.02389 -0.00002 0.00000 -0.01743 -0.01743 -0.04132 D6 3.13486 -0.00002 0.00000 -0.01827 -0.01827 3.11659 D7 -2.98396 -0.00001 0.00000 -0.01695 -0.01696 -3.00092 D8 0.17479 -0.00001 0.00000 -0.01780 -0.01780 0.15699 D9 0.63950 0.00001 0.00000 0.00725 0.00724 0.64674 D10 -2.86290 0.00003 0.00000 -0.00020 -0.00020 -2.86310 D11 -0.79377 0.00002 0.00000 -0.00016 -0.00016 -0.79392 D12 -2.68688 -0.00001 0.00000 0.00640 0.00640 -2.68049 D13 0.09390 0.00001 0.00000 -0.00105 -0.00105 0.09285 D14 2.16303 0.00000 0.00000 -0.00101 -0.00100 2.16203 D15 0.02457 0.00000 0.00000 0.00328 0.00327 0.02784 D16 -3.13399 0.00000 0.00000 0.00147 0.00147 -3.13252 D17 2.98298 0.00002 0.00000 0.00744 0.00743 2.99042 D18 -0.17557 0.00001 0.00000 0.00564 0.00563 -0.16994 D19 -0.64437 0.00002 0.00000 0.00096 0.00097 -0.64340 D20 2.86027 0.00004 0.00000 -0.00247 -0.00247 2.85780 D21 0.79369 0.00000 0.00000 -0.01088 -0.01086 0.78283 D22 2.68371 0.00000 0.00000 -0.00329 -0.00327 2.68044 D23 -0.09484 0.00002 0.00000 -0.00671 -0.00671 -0.10155 D24 -2.16142 -0.00001 0.00000 -0.01512 -0.01510 -2.17651 D25 -0.02508 -0.00001 0.00000 -0.00942 -0.00942 -0.03450 D26 3.12111 0.00000 0.00000 -0.00808 -0.00808 3.11304 D27 3.13421 0.00000 0.00000 -0.00753 -0.00753 3.12667 D28 -0.00279 0.00000 0.00000 -0.00619 -0.00619 -0.00898 D29 0.00015 0.00000 0.00000 0.00189 0.00190 0.00205 D30 -3.13704 0.00001 0.00000 0.00452 0.00452 -3.13252 D31 3.13732 -0.00001 0.00000 0.00060 0.00061 3.13793 D32 0.00013 0.00000 0.00000 0.00323 0.00323 0.00336 D33 0.02464 0.00002 0.00000 0.01182 0.01182 0.03646 D34 -3.13484 0.00001 0.00000 0.01270 0.01270 -3.12215 D35 -3.12152 0.00001 0.00000 0.00909 0.00909 -3.11243 D36 0.00217 0.00001 0.00000 0.00997 0.00997 0.01214 D37 0.88051 -0.00006 0.00000 -0.00678 -0.00676 0.87375 D38 2.67871 0.00001 0.00000 0.00659 0.00658 2.68528 D39 -1.02065 -0.00005 0.00000 -0.00654 -0.00658 -1.02723 D40 -1.28952 -0.00002 0.00000 -0.00138 -0.00135 -1.29087 D41 0.50868 0.00005 0.00000 0.01200 0.01198 0.52066 D42 3.09251 -0.00001 0.00000 -0.00114 -0.00118 3.09134 D43 3.06295 -0.00003 0.00000 -0.00433 -0.00430 3.05865 D44 -1.42203 0.00004 0.00000 0.00904 0.00903 -1.41300 D45 1.16179 -0.00002 0.00000 -0.00409 -0.00412 1.15767 D46 -0.87981 -0.00005 0.00000 0.00545 0.00546 -0.87435 D47 -2.68488 0.00000 0.00000 0.03250 0.03251 -2.65237 D48 1.02102 -0.00002 0.00000 0.02976 0.02977 1.05079 D49 1.28803 -0.00001 0.00000 0.01020 0.01021 1.29824 D50 -0.51704 0.00004 0.00000 0.03725 0.03726 -0.47978 D51 -3.09433 0.00002 0.00000 0.03451 0.03453 -3.05980 D52 -3.06251 -0.00003 0.00000 0.00827 0.00826 -3.05425 D53 1.41561 0.00002 0.00000 0.03532 0.03531 1.45092 D54 -1.16169 0.00000 0.00000 0.03258 0.03258 -1.12911 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.079103 0.001800 NO RMS Displacement 0.015922 0.001200 NO Predicted change in Energy=-5.474342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806277 0.738211 -0.413132 2 6 0 -0.796191 -0.720051 -0.456670 3 6 0 -1.975470 -1.427264 0.027179 4 6 0 -3.064956 -0.758655 0.474756 5 6 0 -3.072211 0.688646 0.524842 6 6 0 -1.990490 1.397832 0.122714 7 6 0 0.349683 1.442535 -0.667257 8 6 0 0.369680 -1.387087 -0.744662 9 1 0 -1.949383 -2.516397 -0.003677 10 1 0 -3.958402 -1.282762 0.812706 11 1 0 -3.969562 1.179021 0.900914 12 1 0 -1.974327 2.486533 0.171325 13 1 0 1.087400 1.149897 -1.408559 14 1 0 1.112009 -1.043311 -1.458291 15 1 0 0.472992 -2.444800 -0.530968 16 1 0 0.442083 2.488465 -0.397780 17 16 0 1.603692 0.004866 0.726538 18 8 0 2.942457 0.058320 0.237465 19 8 0 1.158319 -0.054170 2.077876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458947 0.000000 3 C 2.500034 1.457724 0.000000 4 C 2.851418 2.452823 1.354379 0.000000 5 C 2.452898 2.850975 2.434663 1.448185 0.000000 6 C 1.457598 2.499494 2.826751 2.434922 1.354537 7 C 1.377278 2.456452 3.758234 4.220094 3.701190 8 C 2.451465 1.373729 2.469227 3.698463 4.215083 9 H 3.473733 2.182180 1.089882 2.136131 3.436913 10 H 3.939912 3.453627 2.137745 1.089562 2.180516 11 H 3.453607 3.939517 3.395959 2.180484 1.089558 12 H 2.182329 3.473408 3.916450 3.436973 2.136052 13 H 2.178617 2.819701 4.252561 4.942824 4.610115 14 H 2.818865 2.179213 3.447690 4.611370 4.943702 15 H 3.432488 2.142686 2.709589 4.046189 4.847853 16 H 2.149890 3.439676 4.621481 4.858439 4.054731 17 S 2.764885 2.772169 3.917971 4.737365 4.729937 18 O 3.865040 3.881388 5.141711 6.067353 6.054431 19 O 3.269958 3.269163 3.988907 4.571908 4.567392 6 7 8 9 10 6 C 0.000000 7 C 2.470317 0.000000 8 C 3.752136 2.830751 0.000000 9 H 3.916485 4.625925 2.683739 0.000000 10 H 3.396226 5.308214 4.600932 2.494894 0.000000 11 H 2.137802 4.602660 5.303004 4.307611 2.463388 12 H 1.089905 2.682196 4.619344 5.006051 4.307610 13 H 3.446691 1.085998 2.718855 4.963613 6.025942 14 H 4.252559 2.717776 1.085588 3.695674 5.560920 15 H 4.611059 3.891677 1.084017 2.480134 4.774207 16 H 2.716212 1.084033 3.891719 5.560852 5.920448 17 S 3.901680 2.362646 2.371655 4.417501 5.709842 18 O 5.112870 3.075232 3.110138 5.533301 7.053458 19 O 3.980700 3.229516 3.219524 4.478083 5.412109 11 12 13 14 15 11 H 0.000000 12 H 2.494563 0.000000 13 H 5.559440 3.695512 0.000000 14 H 6.027186 4.963962 2.193910 0.000000 15 H 5.909200 5.549831 3.750934 1.797899 0.000000 16 H 4.781617 2.482524 1.797185 3.747924 4.935159 17 S 5.698263 4.389664 2.477154 2.472631 2.976686 18 O 7.033644 5.484101 2.709644 2.727585 3.599216 19 O 5.403810 4.461343 3.689178 3.672196 3.604282 16 17 18 19 16 H 0.000000 17 S 2.963392 0.000000 18 O 3.544152 1.426304 0.000000 19 O 3.620340 1.424063 2.565719 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 -0.654492 0.726688 -0.638423 2 6 0 -0.664211 -0.732226 -0.637129 3 6 0 -1.818198 -1.408330 -0.057340 4 6 0 -2.868878 -0.711693 0.437748 5 6 0 -2.856042 0.736426 0.443147 6 6 0 -1.794143 1.418307 -0.048972 7 6 0 0.490922 1.407183 -0.987492 8 6 0 0.472943 -1.423496 -0.977951 9 1 0 -1.806835 -2.498152 -0.055899 10 1 0 -3.744861 -1.213105 0.848093 11 1 0 -3.721657 1.250144 0.860208 12 1 0 -1.762213 2.507659 -0.035381 13 1 0 1.176127 1.082199 -1.764841 14 1 0 1.171940 -1.111640 -1.747789 15 1 0 0.577414 -2.475556 -0.738476 16 1 0 0.612591 2.459443 -0.757119 17 16 0 1.814886 -0.004538 0.367595 18 8 0 3.120068 0.015838 -0.207233 19 8 0 1.456422 -0.016531 1.745752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077832 0.6982713 0.6516124 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 337.5248313977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000645 -0.001440 0.001945 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404857131042E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0001 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 0.001680516 0.002075961 0.000044755 2 6 -0.000321904 0.000657561 0.000106250 3 6 0.000593740 -0.000145139 -0.000302687 4 6 -0.000528869 0.000416103 0.000108103 5 6 -0.000391644 -0.000373117 0.000244661 6 6 0.000618379 0.000106047 -0.000327063 7 6 -0.002218953 -0.002083985 0.000664118 8 6 0.000644657 -0.000299977 0.000224833 9 1 -0.000022956 -0.000011028 -0.000063318 10 1 0.000042138 -0.000004676 0.000104262 11 1 0.000036212 0.000000444 0.000089627 12 1 -0.000085363 0.000015685 -0.000248208 13 1 0.000030168 0.000088981 -0.000038330 14 1 -0.000144842 -0.000053843 -0.000224182 15 1 0.000377473 -0.000156163 -0.000155470 16 1 -0.000119420 -0.000234601 0.000068228 17 16 0.000247878 0.000128602 -0.000058790 18 8 -0.000090928 -0.000277536 0.000052148 19 8 -0.000346281 0.000150681 -0.000288934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218953 RMS 0.000600739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714322 RMS 0.000322960 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05717 0.00421 0.00546 0.00651 0.01136 Eigenvalues --- 0.01210 0.01286 0.01564 0.01905 0.02164 Eigenvalues --- 0.02267 0.02625 0.02723 0.02761 0.02947 Eigenvalues --- 0.03248 0.03498 0.03590 0.03934 0.04487 Eigenvalues --- 0.04648 0.05093 0.05194 0.06060 0.10228 Eigenvalues --- 0.10483 0.10724 0.10907 0.11431 0.11594 Eigenvalues --- 0.14990 0.15344 0.16145 0.25750 0.25773 Eigenvalues --- 0.26197 0.26325 0.27039 0.27091 0.27702 Eigenvalues --- 0.28122 0.32754 0.38010 0.40562 0.47856 Eigenvalues --- 0.50045 0.51320 0.52079 0.53562 0.54304 Eigenvalues --- 0.71550 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60309 -0.56858 -0.21222 0.20893 -0.18285 A31 D12 A29 R3 D11 1 0.16403 0.16310 0.12656 0.10151 0.10093 RFO step: Lambda0=5.407252667D-07 Lambda=-9.35748413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404663 RMS(Int)= 0.00012122 Iteration 2 RMS(Cart)= 0.00012970 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75701 0.00005 0.00000 0.00170 0.00169 2.75870 R2 2.75446 -0.00028 0.00000 -0.00055 -0.00055 2.75391 R3 2.60268 -0.00271 0.00000 -0.00578 -0.00578 2.59690 R4 2.75470 -0.00015 0.00000 -0.00082 -0.00081 2.75388 R5 2.59597 0.00070 0.00000 0.00123 0.00122 2.59719 R6 2.55941 0.00059 0.00000 0.00101 0.00102 2.56042 R7 2.05958 0.00001 0.00000 0.00002 0.00002 2.05959 R8 2.73667 -0.00017 0.00000 -0.00043 -0.00042 2.73625 R9 2.05897 0.00000 0.00000 -0.00005 -0.00005 2.05892 R10 2.55970 0.00048 0.00000 0.00071 0.00071 2.56041 R11 2.05897 0.00000 0.00000 -0.00005 -0.00005 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.05224 0.00002 0.00000 -0.00021 -0.00021 2.05202 R14 2.04852 -0.00022 0.00000 -0.00003 -0.00003 2.04850 R15 4.46475 -0.00022 0.00000 0.00994 0.00994 4.47470 R16 2.05146 0.00003 0.00000 0.00054 0.00054 2.05201 R17 2.04850 0.00016 0.00000 -0.00003 -0.00003 2.04846 R18 4.48178 -0.00039 0.00000 -0.00616 -0.00616 4.47562 R19 2.69532 -0.00011 0.00000 -0.00113 -0.00113 2.69420 R20 2.69109 -0.00017 0.00000 -0.00030 -0.00030 2.69079 A1 2.05886 0.00014 0.00000 0.00021 0.00019 2.05905 A2 2.09421 -0.00008 0.00000 -0.00289 -0.00290 2.09131 A3 2.11565 -0.00005 0.00000 0.00273 0.00277 2.11842 A4 2.05943 -0.00006 0.00000 -0.00031 -0.00032 2.05912 A5 2.09147 0.00016 0.00000 -0.00009 -0.00011 2.09135 A6 2.11834 -0.00009 0.00000 0.00001 0.00004 2.11838 A7 2.11876 0.00004 0.00000 0.00030 0.00029 2.11905 A8 2.04435 -0.00002 0.00000 0.00017 0.00018 2.04453 A9 2.11991 -0.00002 0.00000 -0.00044 -0.00044 2.11948 A10 2.10461 -0.00006 0.00000 0.00015 0.00014 2.10475 A11 2.12311 0.00003 0.00000 -0.00038 -0.00038 2.12274 A12 2.05544 0.00003 0.00000 0.00024 0.00024 2.05568 A13 2.10479 -0.00009 0.00000 -0.00001 -0.00003 2.10476 A14 2.05540 0.00005 0.00000 0.00027 0.00028 2.05568 A15 2.12297 0.00004 0.00000 -0.00025 -0.00024 2.12273 A16 2.11883 0.00004 0.00000 0.00026 0.00023 2.11907 A17 2.04473 -0.00004 0.00000 -0.00022 -0.00021 2.04452 A18 2.11951 0.00000 0.00000 -0.00005 -0.00003 2.11947 A19 2.16312 0.00032 0.00000 0.00407 0.00405 2.16717 A20 2.11658 -0.00038 0.00000 -0.00156 -0.00155 2.11502 A21 1.59624 0.00039 0.00000 -0.00176 -0.00176 1.59449 A22 1.95172 0.00004 0.00000 -0.00085 -0.00085 1.95087 A23 1.44866 -0.00009 0.00000 -0.00246 -0.00245 1.44621 A24 1.97711 -0.00015 0.00000 0.00056 0.00056 1.97767 A25 2.17048 -0.00021 0.00000 -0.00348 -0.00348 2.16700 A26 2.10987 0.00039 0.00000 0.00534 0.00534 2.11521 A27 1.59736 -0.00046 0.00000 -0.00304 -0.00306 1.59430 A28 1.95347 -0.00018 0.00000 -0.00261 -0.00260 1.95088 A29 1.43652 0.00038 0.00000 0.00926 0.00928 1.44580 A30 1.98318 0.00002 0.00000 -0.00504 -0.00503 1.97815 A31 1.28181 -0.00012 0.00000 -0.00267 -0.00269 1.27913 A32 1.84741 0.00034 0.00000 0.02196 0.02198 1.86939 A33 2.00318 -0.00038 0.00000 -0.02034 -0.02034 1.98283 A34 1.87305 -0.00020 0.00000 -0.00444 -0.00441 1.86864 A35 1.98405 0.00009 0.00000 -0.00168 -0.00177 1.98228 A36 2.24016 0.00014 0.00000 0.00426 0.00429 2.24446 D1 0.00937 -0.00005 0.00000 -0.00873 -0.00873 0.00064 D2 -2.95606 -0.00005 0.00000 -0.00630 -0.00631 -2.96237 D3 2.97129 -0.00004 0.00000 -0.00806 -0.00805 2.96323 D4 0.00586 -0.00005 0.00000 -0.00564 -0.00563 0.00023 D5 -0.04132 0.00014 0.00000 0.01529 0.01528 -0.02604 D6 3.11659 0.00013 0.00000 0.01592 0.01592 3.13251 D7 -3.00092 0.00014 0.00000 0.01522 0.01522 -2.98570 D8 0.15699 0.00013 0.00000 0.01585 0.01585 0.17284 D9 0.64674 0.00008 0.00000 -0.00377 -0.00377 0.64297 D10 -2.86310 0.00000 0.00000 0.00175 0.00175 -2.86136 D11 -0.79392 -0.00005 0.00000 0.00064 0.00064 -0.79328 D12 -2.68049 0.00011 0.00000 -0.00337 -0.00337 -2.68386 D13 0.09285 0.00003 0.00000 0.00215 0.00215 0.09500 D14 2.16203 -0.00002 0.00000 0.00104 0.00104 2.16308 D15 0.02784 -0.00007 0.00000 -0.00269 -0.00269 0.02515 D16 -3.13252 -0.00002 0.00000 -0.00116 -0.00116 -3.13368 D17 2.99042 -0.00003 0.00000 -0.00516 -0.00517 2.98525 D18 -0.16994 0.00001 0.00000 -0.00364 -0.00364 -0.17358 D19 -0.64340 -0.00003 0.00000 0.00054 0.00055 -0.64285 D20 2.85780 -0.00003 0.00000 0.00360 0.00360 2.86139 D21 0.78283 0.00012 0.00000 0.00994 0.00996 0.79279 D22 2.68044 -0.00004 0.00000 0.00308 0.00309 2.68353 D23 -0.10155 -0.00004 0.00000 0.00614 0.00614 -0.09541 D24 -2.17651 0.00011 0.00000 0.01248 0.01250 -2.16402 D25 -0.03450 0.00009 0.00000 0.00824 0.00824 -0.02625 D26 3.11304 0.00011 0.00000 0.00737 0.00737 3.12041 D27 3.12667 0.00005 0.00000 0.00665 0.00664 3.13332 D28 -0.00898 0.00006 0.00000 0.00577 0.00577 -0.00320 D29 0.00205 0.00000 0.00000 -0.00183 -0.00183 0.00022 D30 -3.13252 -0.00001 0.00000 -0.00383 -0.00383 -3.13635 D31 3.13793 -0.00001 0.00000 -0.00099 -0.00099 3.13694 D32 0.00336 -0.00003 0.00000 -0.00299 -0.00300 0.00036 D33 0.03646 -0.00013 0.00000 -0.01019 -0.01019 0.02627 D34 -3.12215 -0.00012 0.00000 -0.01085 -0.01086 -3.13301 D35 -3.11243 -0.00011 0.00000 -0.00811 -0.00811 -3.12054 D36 0.01214 -0.00010 0.00000 -0.00877 -0.00877 0.00338 D37 0.87375 0.00045 0.00000 0.00575 0.00577 0.87952 D38 2.68528 0.00013 0.00000 -0.00476 -0.00477 2.68052 D39 -1.02723 0.00034 0.00000 0.00547 0.00544 -1.02179 D40 -1.29087 0.00018 0.00000 0.00129 0.00131 -1.28956 D41 0.52066 -0.00014 0.00000 -0.00922 -0.00923 0.51144 D42 3.09134 0.00007 0.00000 0.00101 0.00098 3.09231 D43 3.05865 0.00018 0.00000 0.00320 0.00323 3.06188 D44 -1.41300 -0.00015 0.00000 -0.00730 -0.00731 -1.42031 D45 1.15767 0.00006 0.00000 0.00293 0.00290 1.16057 D46 -0.87435 0.00040 0.00000 -0.00502 -0.00501 -0.87936 D47 -2.65237 0.00002 0.00000 -0.02898 -0.02897 -2.68134 D48 1.05079 -0.00007 0.00000 -0.02815 -0.02813 1.02266 D49 1.29824 0.00024 0.00000 -0.00865 -0.00864 1.28960 D50 -0.47978 -0.00015 0.00000 -0.03261 -0.03261 -0.51238 D51 -3.05980 -0.00024 0.00000 -0.03178 -0.03177 -3.09157 D52 -3.05425 0.00020 0.00000 -0.00774 -0.00775 -3.06199 D53 1.45092 -0.00019 0.00000 -0.03170 -0.03171 1.41921 D54 -1.12911 -0.00028 0.00000 -0.03087 -0.03087 -1.15998 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.067694 0.001800 NO RMS Displacement 0.014057 0.001200 NO Predicted change in Energy=-4.696908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806819 0.742270 -0.417792 2 6 0 -0.794455 -0.716856 -0.461741 3 6 0 -1.969455 -1.425607 0.028919 4 6 0 -3.056626 -0.758689 0.486174 5 6 0 -3.068692 0.688549 0.530288 6 6 0 -1.993123 1.400109 0.114813 7 6 0 0.348012 1.443401 -0.669302 8 6 0 0.372121 -1.382061 -0.754167 9 1 0 -1.942598 -2.514694 -0.003159 10 1 0 -3.944402 -1.284838 0.835608 11 1 0 -3.964804 1.177562 0.910989 12 1 0 -1.984333 2.489417 0.149409 13 1 0 1.090810 1.151214 -1.405524 14 1 0 1.109605 -1.033403 -1.470881 15 1 0 0.482276 -2.440223 -0.546280 16 1 0 0.440262 2.488851 -0.397977 17 16 0 1.596935 -0.001679 0.730312 18 8 0 2.943836 0.023049 0.263525 19 8 0 1.122497 -0.046539 2.072102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500193 1.457292 0.000000 4 C 2.851608 2.453102 1.354918 0.000000 5 C 2.453123 2.851568 2.435025 1.447961 0.000000 6 C 1.457306 2.500153 2.827120 2.435027 1.354912 7 C 1.374218 2.452554 3.753581 4.216146 3.699011 8 C 2.452718 1.374376 2.469433 3.699100 4.216212 9 H 3.474152 2.181915 1.089891 2.136366 3.437066 10 H 3.940128 3.453678 2.137985 1.089534 2.180446 11 H 3.453695 3.940091 3.396462 2.180441 1.089534 12 H 2.181922 3.474119 3.916906 3.437065 2.136359 13 H 2.178037 2.816849 4.250042 4.942417 4.611170 14 H 2.816858 2.178075 3.447294 4.611184 4.942465 15 H 3.436063 2.146434 2.715011 4.051832 4.853615 16 H 2.146194 3.435862 4.616488 4.853501 4.051607 17 S 2.765797 2.766083 3.903673 4.721049 4.720646 18 O 3.879288 3.879212 5.127775 6.055264 6.055125 19 O 3.247160 3.247212 3.954313 4.526300 4.525882 6 7 8 9 10 6 C 0.000000 7 C 2.469337 0.000000 8 C 3.753662 2.826839 0.000000 9 H 3.916906 4.621380 2.684175 0.000000 10 H 3.396465 5.304042 4.601001 2.494654 0.000000 11 H 2.137977 4.600909 5.304086 4.307870 2.463638 12 H 1.089892 2.684077 4.621436 5.006610 4.307870 13 H 3.447321 1.085885 2.712612 4.960552 6.025810 14 H 4.250098 2.712400 1.085875 3.696536 5.561124 15 H 4.616578 3.887890 1.084001 2.486069 4.779122 16 H 2.714715 1.084017 3.887862 5.556021 5.915044 17 S 3.902867 2.367907 2.368397 4.402445 5.688937 18 O 5.127570 3.102558 3.102217 5.512576 7.034605 19 O 3.953588 3.214816 3.214729 4.448967 5.360575 11 12 13 14 15 11 H 0.000000 12 H 2.494640 0.000000 13 H 5.561129 3.696635 0.000000 14 H 6.025886 4.960651 2.185676 0.000000 15 H 5.915109 5.556032 3.742597 1.796544 0.000000 16 H 4.778857 2.485617 1.796562 3.742382 4.931483 17 S 5.688251 4.400965 2.479338 2.479354 2.969620 18 O 7.034302 5.512064 2.737185 2.736541 3.575299 19 O 5.359779 4.447496 3.678247 3.677880 3.604931 16 17 18 19 16 H 0.000000 17 S 2.968783 0.000000 18 O 3.575702 1.425707 0.000000 19 O 3.604850 1.423905 2.567697 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 -0.656037 0.729595 -0.645154 2 6 0 -0.656153 -0.730245 -0.644447 3 6 0 -1.802116 -1.413552 -0.058307 4 6 0 -2.853463 -0.723660 0.446191 5 6 0 -2.853119 0.724301 0.446000 6 6 0 -1.801567 1.413568 -0.058911 7 6 0 0.485006 1.412773 -0.991225 8 6 0 0.484964 -1.414065 -0.989631 9 1 0 -1.784563 -2.503301 -0.058177 10 1 0 -3.720597 -1.231240 0.867529 11 1 0 -3.719862 1.232398 0.867518 12 1 0 -1.783384 2.503309 -0.058803 13 1 0 1.177370 1.091845 -1.763742 14 1 0 1.177508 -1.093830 -1.762260 15 1 0 0.601158 -2.466280 -0.756392 16 1 0 0.601291 2.465202 -0.758924 17 16 0 1.811098 0.000512 0.370385 18 8 0 3.125606 -0.000604 -0.181618 19 8 0 1.422947 0.000780 1.740366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054463 0.7010025 0.6544884 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 337.7038427389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000264 0.001332 -0.001598 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400184620753E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0001 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 -0.000035409 -0.000044551 -0.000003106 2 6 0.000105054 -0.000073223 -0.000064462 3 6 -0.000013935 -0.000000605 0.000022524 4 6 0.000004244 -0.000021788 -0.000009239 5 6 0.000002805 0.000019905 0.000006546 6 6 -0.000007205 0.000004100 0.000024593 7 6 0.000046648 0.000046307 0.000001638 8 6 -0.000096843 0.000085707 0.000022875 9 1 -0.000000070 -0.000001189 0.000000303 10 1 0.000001389 -0.000001469 0.000003764 11 1 -0.000000374 0.000001468 -0.000000826 12 1 -0.000007598 0.000001365 -0.000014010 13 1 -0.000006827 -0.000018016 0.000001458 14 1 -0.000002143 0.000010218 0.000009331 15 1 -0.000006396 0.000004948 -0.000000906 16 1 0.000007212 0.000010380 -0.000010502 17 16 0.000001912 -0.000052302 -0.000012285 18 8 0.000006368 0.000015096 0.000012880 19 8 0.000001168 0.000013648 0.000009423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105054 RMS 0.000030365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122272 RMS 0.000015082 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05626 0.00441 0.00585 0.00718 0.01159 Eigenvalues --- 0.01203 0.01261 0.01607 0.01903 0.02144 Eigenvalues --- 0.02260 0.02611 0.02710 0.02755 0.02958 Eigenvalues --- 0.03281 0.03476 0.03585 0.03989 0.04488 Eigenvalues --- 0.04635 0.05114 0.05211 0.06082 0.10229 Eigenvalues --- 0.10493 0.10757 0.10908 0.11427 0.11597 Eigenvalues --- 0.14989 0.15344 0.16159 0.25753 0.25773 Eigenvalues --- 0.26204 0.26326 0.27038 0.27104 0.27703 Eigenvalues --- 0.28123 0.32822 0.38217 0.40770 0.47875 Eigenvalues --- 0.50045 0.51322 0.52160 0.53591 0.54309 Eigenvalues --- 0.71578 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60385 -0.56940 -0.21938 0.20454 -0.18642 A31 D12 A29 D11 A23 1 0.16291 0.15860 0.13209 0.09843 0.09220 RFO step: Lambda0=4.836452377D-09 Lambda=-2.15309796D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066424 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00003 0.00003 2.75873 R2 2.75391 0.00002 0.00000 0.00000 0.00000 2.75391 R3 2.59690 0.00005 0.00000 0.00024 0.00024 2.59714 R4 2.75388 0.00002 0.00000 0.00000 0.00000 2.75389 R5 2.59719 -0.00012 0.00000 -0.00031 -0.00031 2.59688 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56043 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73625 0.00002 0.00000 0.00003 0.00003 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00002 0.00002 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 -0.00003 -0.00003 2.05200 R14 2.04850 0.00001 0.00000 -0.00002 -0.00002 2.04847 R15 4.47470 0.00001 0.00000 0.00044 0.00044 4.47514 R16 2.05201 0.00000 0.00000 0.00005 0.00005 2.05206 R17 2.04846 -0.00001 0.00000 0.00002 0.00002 2.04848 R18 4.47562 -0.00001 0.00000 -0.00113 -0.00113 4.47449 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69420 R20 2.69079 0.00001 0.00000 0.00004 0.00004 2.69083 A1 2.05905 0.00001 0.00000 0.00003 0.00003 2.05908 A2 2.09131 -0.00001 0.00000 -0.00010 -0.00010 2.09121 A3 2.11842 0.00001 0.00000 0.00006 0.00006 2.11848 A4 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A5 2.09135 0.00001 0.00000 -0.00028 -0.00028 2.09107 A6 2.11838 0.00000 0.00000 0.00021 0.00021 2.11860 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11903 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A10 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11905 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.16717 -0.00002 0.00000 -0.00026 -0.00026 2.16691 A20 2.11502 0.00001 0.00000 0.00016 0.00016 2.11518 A21 1.59449 -0.00001 0.00000 -0.00030 -0.00030 1.59419 A22 1.95087 0.00000 0.00000 0.00013 0.00013 1.95101 A23 1.44621 0.00000 0.00000 -0.00022 -0.00022 1.44600 A24 1.97767 0.00000 0.00000 0.00037 0.00037 1.97804 A25 2.16700 0.00001 0.00000 -0.00001 -0.00001 2.16699 A26 2.11521 -0.00002 0.00000 -0.00006 -0.00006 2.11515 A27 1.59430 0.00003 0.00000 0.00014 0.00014 1.59444 A28 1.95088 0.00001 0.00000 0.00001 0.00001 1.95089 A29 1.44580 -0.00001 0.00000 0.00029 0.00029 1.44610 A30 1.97815 -0.00001 0.00000 -0.00024 -0.00024 1.97791 A31 1.27913 -0.00002 0.00000 -0.00013 -0.00013 1.27900 A32 1.86939 -0.00001 0.00000 0.00043 0.00043 1.86981 A33 1.98283 0.00001 0.00000 -0.00029 -0.00029 1.98254 A34 1.86864 0.00002 0.00000 0.00010 0.00010 1.86874 A35 1.98228 0.00001 0.00000 0.00013 0.00013 1.98241 A36 2.24446 -0.00001 0.00000 -0.00019 -0.00019 2.24427 D1 0.00064 0.00000 0.00000 -0.00055 -0.00055 0.00009 D2 -2.96237 0.00000 0.00000 -0.00013 -0.00013 -2.96249 D3 2.96323 0.00000 0.00000 -0.00061 -0.00061 2.96263 D4 0.00023 0.00000 0.00000 -0.00018 -0.00018 0.00004 D5 -0.02604 0.00000 0.00000 0.00070 0.00070 -0.02533 D6 3.13251 0.00001 0.00000 0.00090 0.00090 3.13340 D7 -2.98570 0.00001 0.00000 0.00078 0.00078 -2.98493 D8 0.17284 0.00001 0.00000 0.00097 0.00097 0.17381 D9 0.64297 -0.00001 0.00000 -0.00041 -0.00041 0.64256 D10 -2.86136 -0.00001 0.00000 -0.00026 -0.00026 -2.86162 D11 -0.79328 0.00000 0.00000 0.00004 0.00004 -0.79325 D12 -2.68386 -0.00001 0.00000 -0.00047 -0.00047 -2.68433 D13 0.09500 -0.00001 0.00000 -0.00033 -0.00033 0.09468 D14 2.16308 0.00000 0.00000 -0.00002 -0.00002 2.16305 D15 0.02515 0.00000 0.00000 0.00009 0.00008 0.02524 D16 -3.13368 0.00000 0.00000 0.00014 0.00014 -3.13354 D17 2.98525 0.00000 0.00000 -0.00040 -0.00040 2.98486 D18 -0.17358 0.00000 0.00000 -0.00035 -0.00035 -0.17393 D19 -0.64285 0.00000 0.00000 0.00011 0.00011 -0.64274 D20 2.86139 0.00000 0.00000 0.00034 0.00034 2.86173 D21 0.79279 0.00001 0.00000 0.00056 0.00056 0.79335 D22 2.68353 0.00001 0.00000 0.00057 0.00057 2.68410 D23 -0.09541 0.00001 0.00000 0.00080 0.00080 -0.09461 D24 -2.16402 0.00001 0.00000 0.00102 0.00102 -2.16299 D25 -0.02625 0.00000 0.00000 0.00026 0.00026 -0.02599 D26 3.12041 0.00000 0.00000 0.00028 0.00028 3.12069 D27 3.13332 0.00000 0.00000 0.00021 0.00021 3.13353 D28 -0.00320 0.00000 0.00000 0.00023 0.00023 -0.00298 D29 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00010 D30 -3.13635 0.00000 0.00000 -0.00024 -0.00024 -3.13659 D31 3.13694 0.00000 0.00000 -0.00014 -0.00014 3.13680 D32 0.00036 0.00000 0.00000 -0.00025 -0.00025 0.00011 D33 0.02627 0.00000 0.00000 -0.00037 -0.00037 0.02590 D34 -3.13301 -0.00001 0.00000 -0.00057 -0.00057 -3.13358 D35 -3.12054 0.00000 0.00000 -0.00025 -0.00025 -3.12079 D36 0.00338 0.00000 0.00000 -0.00046 -0.00046 0.00292 D37 0.87952 -0.00001 0.00000 0.00026 0.00026 0.87977 D38 2.68052 0.00000 0.00000 0.00023 0.00023 2.68075 D39 -1.02179 -0.00001 0.00000 0.00010 0.00010 -1.02169 D40 -1.28956 0.00000 0.00000 0.00047 0.00047 -1.28910 D41 0.51144 0.00002 0.00000 0.00044 0.00044 0.51188 D42 3.09231 0.00000 0.00000 0.00031 0.00031 3.09263 D43 3.06188 0.00000 0.00000 0.00040 0.00040 3.06228 D44 -1.42031 0.00001 0.00000 0.00038 0.00038 -1.41993 D45 1.16057 0.00000 0.00000 0.00025 0.00025 1.16082 D46 -0.87936 -0.00002 0.00000 -0.00052 -0.00052 -0.87988 D47 -2.68134 0.00000 0.00000 -0.00092 -0.00092 -2.68226 D48 1.02266 -0.00002 0.00000 -0.00091 -0.00091 1.02175 D49 1.28960 -0.00001 0.00000 -0.00057 -0.00057 1.28903 D50 -0.51238 0.00000 0.00000 -0.00097 -0.00097 -0.51335 D51 -3.09157 -0.00001 0.00000 -0.00096 -0.00096 -3.09253 D52 -3.06199 -0.00001 0.00000 -0.00044 -0.00044 -3.06244 D53 1.41921 0.00001 0.00000 -0.00084 -0.00084 1.41837 D54 -1.15998 -0.00001 0.00000 -0.00083 -0.00083 -1.16081 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002668 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.052472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806879 0.742371 -0.418093 2 6 0 -0.794460 -0.716769 -0.462105 3 6 0 -1.969202 -1.425597 0.029068 4 6 0 -3.056226 -0.758732 0.486755 5 6 0 -3.068515 0.688531 0.530526 6 6 0 -1.993236 1.400183 0.114426 7 6 0 0.348139 1.443499 -0.669446 8 6 0 0.372175 -1.381493 -0.754603 9 1 0 -1.942251 -2.514683 -0.002944 10 1 0 -3.943719 -1.284943 0.836817 11 1 0 -3.964588 1.177490 0.911387 12 1 0 -1.984814 2.489516 0.148262 13 1 0 1.091036 1.150861 -1.405369 14 1 0 1.109584 -1.032459 -1.471252 15 1 0 0.482498 -2.439721 -0.547090 16 1 0 0.440488 2.488993 -0.398372 17 16 0 1.596330 -0.002251 0.730522 18 8 0 2.943603 0.021975 0.264772 19 8 0 1.121085 -0.046943 2.072056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500207 1.457294 0.000000 4 C 2.851600 2.453096 1.354920 0.000000 5 C 2.453115 2.851580 2.435053 1.447976 0.000000 6 C 1.457304 2.500187 2.827170 2.435054 1.354921 7 C 1.374345 2.452607 3.753625 4.216198 3.699112 8 C 2.452388 1.374209 2.469439 3.699018 4.216029 9 H 3.474165 2.181914 1.089890 2.136378 3.437098 10 H 3.940123 3.453672 2.137981 1.089535 2.180458 11 H 3.453689 3.940102 3.396485 2.180456 1.089533 12 H 2.181926 3.474154 3.916957 3.437093 2.136370 13 H 2.177994 2.816537 4.249800 4.942313 4.611215 14 H 2.816380 2.177940 3.447381 4.611148 4.942209 15 H 3.435818 2.146255 2.715003 4.051806 4.853546 16 H 2.146393 3.435996 4.616636 4.853677 4.051866 17 S 2.765717 2.765642 3.902687 4.719954 4.719953 18 O 3.879612 3.879073 5.127053 6.054480 6.054790 19 O 3.246676 3.246529 3.952766 4.524351 4.524376 6 7 8 9 10 6 C 0.000000 7 C 2.469487 0.000000 8 C 3.753412 2.826378 0.000000 9 H 3.916956 4.621398 2.684340 0.000000 10 H 3.396488 5.304081 4.600966 2.494661 0.000000 11 H 2.137982 4.601022 5.303907 4.307898 2.463650 12 H 1.089891 2.684300 4.621176 5.006663 4.307894 13 H 3.447415 1.085871 2.711655 4.960226 6.025720 14 H 4.249660 2.711653 1.085901 3.696838 5.561187 15 H 4.616463 3.887471 1.084011 2.486187 4.779133 16 H 2.715048 1.084005 3.887445 5.556131 5.915197 17 S 3.902740 2.368140 2.367797 4.401346 5.687596 18 O 5.127810 3.103212 3.101788 5.511613 7.033525 19 O 3.952908 3.214762 3.214326 4.447403 5.358236 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561240 3.696839 0.000000 14 H 6.025617 4.960083 2.184393 0.000000 15 H 5.915061 5.555945 3.741556 1.796580 0.000000 16 H 4.779142 2.486141 1.796623 3.741575 4.931137 17 S 5.687557 4.401422 2.479319 2.479125 2.968868 18 O 7.033948 5.512860 2.737839 2.736647 3.574368 19 O 5.358214 4.447607 3.678060 3.677826 3.604595 16 17 18 19 16 H 0.000000 17 S 2.969288 0.000000 18 O 3.576524 1.425712 0.000000 19 O 3.605163 1.423927 2.567605 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 -0.656099 0.730051 -0.645167 2 6 0 -0.655854 -0.729805 -0.645301 3 6 0 -1.801373 -1.413730 -0.059008 4 6 0 -2.852686 -0.724369 0.446294 5 6 0 -2.852892 0.723608 0.446542 6 6 0 -1.801823 1.413441 -0.058626 7 6 0 0.484991 1.413655 -0.990748 8 6 0 0.485460 -1.412723 -0.990953 9 1 0 -1.783492 -2.503473 -0.059396 10 1 0 -3.719383 -1.232402 0.867987 11 1 0 -3.719688 1.231248 0.868501 12 1 0 -1.784286 2.503190 -0.058675 13 1 0 1.177526 1.092841 -1.763140 14 1 0 1.177856 -1.091552 -1.763364 15 1 0 0.602024 -2.465116 -0.758657 16 1 0 0.601139 2.466021 -0.758148 17 16 0 1.810690 0.000300 0.370514 18 8 0 3.125625 -0.000718 -0.180483 19 8 0 1.421740 -0.000073 1.740291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052713 0.7011551 0.6546699 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 337.7144284890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 0.000054 -0.000061 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177997022E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0001 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 0.000040252 0.000046308 -0.000019183 2 6 -0.000052097 0.000062866 -0.000001671 3 6 -0.000014225 0.000002413 0.000005555 4 6 0.000008278 -0.000009477 -0.000000553 5 6 0.000008710 0.000010434 -0.000002938 6 6 -0.000005345 -0.000004318 0.000004935 7 6 -0.000064933 -0.000041945 0.000025927 8 6 0.000056980 -0.000057321 -0.000014504 9 1 0.000000014 -0.000000459 0.000001956 10 1 0.000000027 -0.000000289 -0.000000096 11 1 -0.000000801 0.000000494 -0.000002404 12 1 0.000000076 -0.000000081 0.000001281 13 1 -0.000000094 0.000002287 -0.000006671 14 1 -0.000004397 -0.000003538 -0.000004662 15 1 0.000007364 -0.000004010 -0.000001664 16 1 -0.000000016 -0.000004263 -0.000002358 17 16 0.000014611 -0.000023464 0.000009005 18 8 0.000005206 0.000016759 0.000003872 19 8 0.000000388 0.000007604 0.000004174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064933 RMS 0.000021485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077775 RMS 0.000011435 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05383 0.00068 0.00546 0.00695 0.01062 Eigenvalues --- 0.01165 0.01234 0.01603 0.01886 0.02157 Eigenvalues --- 0.02310 0.02610 0.02713 0.02749 0.02961 Eigenvalues --- 0.03242 0.03437 0.03601 0.03985 0.04510 Eigenvalues --- 0.04579 0.05124 0.05245 0.06053 0.10229 Eigenvalues --- 0.10515 0.10829 0.10910 0.11425 0.11616 Eigenvalues --- 0.14994 0.15348 0.16185 0.25756 0.25774 Eigenvalues --- 0.26220 0.26328 0.27055 0.27132 0.27703 Eigenvalues --- 0.28123 0.32885 0.38713 0.40959 0.47946 Eigenvalues --- 0.50046 0.51323 0.52289 0.53618 0.54313 Eigenvalues --- 0.71617 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.59150 -0.57647 -0.22373 0.20848 -0.19263 D12 A31 A29 D11 D54 1 0.16293 0.16287 0.12792 0.09827 0.09394 RFO step: Lambda0=3.637687165D-09 Lambda=-3.47643263D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265464 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00000 0.00000 -0.00010 -0.00010 2.75863 R2 2.75391 0.00000 0.00000 -0.00014 -0.00014 2.75377 R3 2.59714 -0.00007 0.00000 -0.00047 -0.00047 2.59666 R4 2.75389 0.00001 0.00000 -0.00012 -0.00012 2.75376 R5 2.59688 0.00008 0.00000 0.00132 0.00132 2.59820 R6 2.56043 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R7 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R8 2.73628 0.00001 0.00000 -0.00002 -0.00002 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00005 -0.00005 2.56038 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R13 2.05200 0.00000 0.00000 0.00024 0.00024 2.05224 R14 2.04847 0.00000 0.00000 -0.00016 -0.00016 2.04831 R15 4.47514 0.00001 0.00000 -0.00112 -0.00112 4.47402 R16 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R17 2.04848 0.00000 0.00000 -0.00020 -0.00020 2.04828 R18 4.47449 0.00002 0.00000 0.00038 0.00038 4.47487 R19 2.69420 0.00000 0.00000 -0.00005 -0.00005 2.69415 R20 2.69083 0.00000 0.00000 0.00019 0.00019 2.69102 A1 2.05908 0.00000 0.00000 0.00010 0.00010 2.05917 A2 2.09121 0.00000 0.00000 -0.00093 -0.00094 2.09028 A3 2.11848 0.00000 0.00000 0.00062 0.00062 2.11910 A4 2.05912 0.00000 0.00000 0.00005 0.00005 2.05917 A5 2.09107 0.00000 0.00000 -0.00026 -0.00026 2.09081 A6 2.11860 0.00000 0.00000 -0.00002 -0.00002 2.11857 A7 2.11903 0.00000 0.00000 -0.00012 -0.00012 2.11891 A8 2.04453 0.00000 0.00000 0.00009 0.00009 2.04462 A9 2.11950 0.00000 0.00000 0.00003 0.00003 2.11952 A10 2.10477 0.00000 0.00000 0.00005 0.00005 2.10482 A11 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12270 A12 2.05568 0.00000 0.00000 -0.00003 -0.00003 2.05565 A13 2.10477 0.00000 0.00000 0.00004 0.00004 2.10481 A14 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05565 A15 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A16 2.11905 0.00000 0.00000 -0.00011 -0.00011 2.11893 A17 2.04453 0.00000 0.00000 0.00002 0.00002 2.04455 A18 2.11948 0.00000 0.00000 0.00009 0.00009 2.11957 A19 2.16691 0.00001 0.00000 -0.00076 -0.00077 2.16615 A20 2.11518 -0.00001 0.00000 0.00052 0.00052 2.11571 A21 1.59419 0.00002 0.00000 0.00062 0.00062 1.59481 A22 1.95101 0.00000 0.00000 -0.00024 -0.00024 1.95076 A23 1.44600 -0.00001 0.00000 0.00135 0.00135 1.44735 A24 1.97804 -0.00001 0.00000 -0.00082 -0.00082 1.97721 A25 2.16699 -0.00001 0.00000 -0.00153 -0.00153 2.16546 A26 2.11515 0.00002 0.00000 0.00129 0.00129 2.11644 A27 1.59444 -0.00001 0.00000 -0.00075 -0.00075 1.59369 A28 1.95089 0.00000 0.00000 -0.00002 -0.00002 1.95086 A29 1.44610 0.00001 0.00000 0.00118 0.00118 1.44728 A30 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A31 1.27900 0.00000 0.00000 -0.00054 -0.00054 1.27846 A32 1.86981 0.00000 0.00000 0.00280 0.00280 1.87261 A33 1.98254 -0.00001 0.00000 -0.00351 -0.00351 1.97903 A34 1.86874 0.00000 0.00000 0.00386 0.00386 1.87260 A35 1.98241 0.00001 0.00000 -0.00174 -0.00175 1.98067 A36 2.24427 0.00000 0.00000 -0.00061 -0.00061 2.24366 D1 0.00009 0.00000 0.00000 -0.00146 -0.00146 -0.00137 D2 -2.96249 0.00000 0.00000 -0.00007 -0.00007 -2.96257 D3 2.96263 0.00000 0.00000 -0.00273 -0.00273 2.95990 D4 0.00004 0.00000 0.00000 -0.00134 -0.00134 -0.00130 D5 -0.02533 0.00000 0.00000 0.00112 0.00112 -0.02421 D6 3.13340 0.00000 0.00000 0.00133 0.00133 3.13473 D7 -2.98493 0.00000 0.00000 0.00258 0.00258 -2.98234 D8 0.17381 0.00000 0.00000 0.00278 0.00279 0.17660 D9 0.64256 0.00001 0.00000 0.00200 0.00200 0.64456 D10 -2.86162 0.00000 0.00000 0.00027 0.00027 -2.86135 D11 -0.79325 0.00000 0.00000 -0.00011 -0.00011 -0.79336 D12 -2.68433 0.00001 0.00000 0.00063 0.00063 -2.68371 D13 0.09468 0.00000 0.00000 -0.00110 -0.00110 0.09358 D14 2.16305 0.00000 0.00000 -0.00149 -0.00149 2.16157 D15 0.02524 0.00000 0.00000 0.00071 0.00071 0.02595 D16 -3.13354 0.00000 0.00000 0.00081 0.00081 -3.13273 D17 2.98486 0.00000 0.00000 -0.00073 -0.00073 2.98413 D18 -0.17393 0.00000 0.00000 -0.00063 -0.00063 -0.17455 D19 -0.64274 0.00000 0.00000 0.00038 0.00038 -0.64236 D20 2.86173 0.00000 0.00000 0.00130 0.00130 2.86303 D21 0.79335 0.00000 0.00000 0.00141 0.00141 0.79475 D22 2.68410 0.00000 0.00000 0.00181 0.00181 2.68591 D23 -0.09461 0.00000 0.00000 0.00273 0.00273 -0.09188 D24 -2.16299 0.00000 0.00000 0.00284 0.00284 -2.16016 D25 -0.02599 0.00000 0.00000 0.00045 0.00045 -0.02554 D26 3.12069 0.00000 0.00000 0.00051 0.00051 3.12119 D27 3.13353 0.00000 0.00000 0.00034 0.00034 3.13388 D28 -0.00298 0.00000 0.00000 0.00040 0.00040 -0.00258 D29 0.00010 0.00000 0.00000 -0.00085 -0.00085 -0.00075 D30 -3.13659 0.00000 0.00000 -0.00094 -0.00094 -3.13753 D31 3.13680 0.00000 0.00000 -0.00090 -0.00090 3.13590 D32 0.00011 0.00000 0.00000 -0.00099 -0.00099 -0.00088 D33 0.02590 0.00000 0.00000 0.00002 0.00002 0.02592 D34 -3.13358 0.00000 0.00000 -0.00019 -0.00019 -3.13377 D35 -3.12079 0.00000 0.00000 0.00012 0.00012 -3.12067 D36 0.00292 0.00000 0.00000 -0.00009 -0.00009 0.00282 D37 0.87977 0.00001 0.00000 0.00120 0.00120 0.88097 D38 2.68075 0.00001 0.00000 0.00455 0.00455 2.68530 D39 -1.02169 0.00000 0.00000 0.00273 0.00273 -1.01896 D40 -1.28910 0.00001 0.00000 0.00213 0.00213 -1.28696 D41 0.51188 0.00001 0.00000 0.00548 0.00548 0.51736 D42 3.09263 0.00000 0.00000 0.00366 0.00366 3.09628 D43 3.06228 0.00001 0.00000 0.00186 0.00186 3.06414 D44 -1.41993 0.00001 0.00000 0.00521 0.00521 -1.41472 D45 1.16082 0.00000 0.00000 0.00339 0.00338 1.16420 D46 -0.87988 0.00002 0.00000 -0.00095 -0.00095 -0.88082 D47 -2.68226 0.00002 0.00000 -0.00291 -0.00291 -2.68517 D48 1.02175 0.00001 0.00000 -0.00472 -0.00472 1.01703 D49 1.28903 0.00001 0.00000 -0.00246 -0.00246 1.28657 D50 -0.51335 0.00000 0.00000 -0.00442 -0.00442 -0.51777 D51 -3.09253 -0.00001 0.00000 -0.00623 -0.00623 -3.09876 D52 -3.06244 0.00001 0.00000 -0.00200 -0.00200 -3.06443 D53 1.41837 0.00000 0.00000 -0.00396 -0.00396 1.41441 D54 -1.16081 -0.00001 0.00000 -0.00577 -0.00577 -1.16658 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014726 0.001800 NO RMS Displacement 0.002655 0.001200 NO Predicted change in Energy=-1.719195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807179 0.742572 -0.419335 2 6 0 -0.794826 -0.716508 -0.463564 3 6 0 -1.968538 -1.425453 0.029704 4 6 0 -3.054971 -0.758591 0.488768 5 6 0 -3.067747 0.688689 0.531395 6 6 0 -1.993164 1.400433 0.113749 7 6 0 0.348517 1.442426 -0.669753 8 6 0 0.372403 -1.381253 -0.756934 9 1 0 -1.941361 -2.514543 -0.001768 10 1 0 -3.941631 -1.284842 0.840879 11 1 0 -3.963693 1.177607 0.912624 12 1 0 -1.985122 2.489793 0.146524 13 1 0 1.090488 1.149287 -1.406598 14 1 0 1.108598 -1.030401 -1.473952 15 1 0 0.483929 -2.439618 -0.551319 16 1 0 0.442285 2.487702 -0.398665 17 16 0 1.595016 -0.003183 0.730867 18 8 0 2.944750 0.022438 0.272462 19 8 0 1.113292 -0.046724 2.070233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459802 0.000000 3 C 2.500144 1.457229 0.000000 4 C 2.851440 2.452949 1.354910 0.000000 5 C 2.452949 2.851436 2.435067 1.447964 0.000000 6 C 1.457230 2.500148 2.827243 2.435048 1.354894 7 C 1.374096 2.451681 3.752694 4.215493 3.698883 8 C 2.452757 1.374909 2.469970 3.699509 4.216524 9 H 3.474123 2.181910 1.089883 2.136380 3.437107 10 H 3.939967 3.453543 2.137961 1.089536 2.180431 11 H 3.453542 3.939959 3.396486 2.180434 1.089539 12 H 2.181863 3.474101 3.917024 3.437108 2.136394 13 H 2.177441 2.815122 4.248516 4.941381 4.610736 14 H 2.815289 2.177714 3.447580 4.611015 4.941512 15 H 3.436671 2.147562 2.716746 4.053572 4.855200 16 H 2.146408 3.435348 4.616097 4.853531 4.052380 17 S 2.765801 2.765293 3.900436 4.717164 4.718033 18 O 3.882544 3.882294 5.127935 6.054209 6.054837 19 O 3.241781 3.241859 3.944912 4.514665 4.515522 6 7 8 9 10 6 C 0.000000 7 C 2.469637 0.000000 8 C 3.753901 2.825125 0.000000 9 H 3.917023 4.620319 2.684795 0.000000 10 H 3.396461 5.303336 4.601433 2.494654 0.000000 11 H 2.137952 4.601000 5.304424 4.307889 2.463593 12 H 1.089883 2.684988 4.621597 5.006725 4.307892 13 H 3.447236 1.085998 2.709491 4.958761 6.024812 14 H 4.248609 2.709120 1.085908 3.697602 5.561295 15 H 4.617823 3.886209 1.083906 2.487901 4.780931 16 H 2.715904 1.083921 3.886137 5.555336 5.915005 17 S 3.902052 2.367548 2.367998 4.398824 5.684120 18 O 5.129040 3.105569 3.105958 5.512310 7.032377 19 O 3.946157 3.210915 3.212905 4.440070 5.347569 11 12 13 14 15 11 H 0.000000 12 H 2.494692 0.000000 13 H 5.560966 3.697096 0.000000 14 H 6.024880 4.958711 2.180804 0.000000 15 H 5.916822 5.557183 3.738938 1.796484 0.000000 16 H 4.780008 2.487879 1.796511 3.738619 4.929860 17 S 5.685644 4.401565 2.480221 2.480526 2.968961 18 O 7.033549 5.514285 2.743596 2.744064 3.577146 19 O 5.349283 4.442380 3.676862 3.678164 3.604798 16 17 18 19 16 H 0.000000 17 S 2.968020 0.000000 18 O 3.576349 1.425683 0.000000 19 O 3.601253 1.424028 2.567295 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 -0.656025 0.730093 -0.646911 2 6 0 -0.655661 -0.729709 -0.647021 3 6 0 -1.799905 -1.413757 -0.058548 4 6 0 -2.850616 -0.724423 0.448016 5 6 0 -2.851577 0.723541 0.446919 6 6 0 -1.801412 1.413486 -0.059902 7 6 0 0.485688 1.412544 -0.991717 8 6 0 0.486270 -1.412581 -0.993511 9 1 0 -1.781616 -2.503487 -0.058235 10 1 0 -3.716267 -1.232490 0.871815 11 1 0 -3.718277 1.231101 0.869186 12 1 0 -1.784470 2.503236 -0.061164 13 1 0 1.177253 1.091177 -1.764926 14 1 0 1.177371 -1.089626 -1.766347 15 1 0 0.604064 -2.465124 -0.763013 16 1 0 0.603118 2.464735 -0.759361 17 16 0 1.809983 -0.000234 0.370482 18 8 0 3.127831 0.000433 -0.173437 19 8 0 1.414486 0.000700 1.738486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052943 0.7016150 0.6551623 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 337.7461133674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000281 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400357840579E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0001 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 -0.000163185 -0.000244136 0.000145865 2 6 0.000442359 -0.000384985 -0.000036101 3 6 0.000039136 -0.000011912 -0.000081389 4 6 -0.000039755 0.000016033 0.000015167 5 6 -0.000048162 -0.000025293 0.000014804 6 6 0.000018200 0.000033898 -0.000054841 7 6 0.000327488 0.000164990 -0.000155791 8 6 -0.000407647 0.000394709 0.000067041 9 1 0.000005453 -0.000001317 0.000004727 10 1 -0.000002929 -0.000000465 -0.000004925 11 1 0.000001616 0.000000203 0.000007204 12 1 0.000006676 0.000001849 0.000015477 13 1 0.000016877 0.000024680 0.000046563 14 1 0.000023947 -0.000038308 0.000008720 15 1 -0.000074096 0.000040439 0.000073693 16 1 -0.000016537 0.000033400 0.000026689 17 16 -0.000144104 0.000028166 -0.000048399 18 8 -0.000036261 -0.000008694 -0.000055757 19 8 0.000050925 -0.000023256 0.000011254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442359 RMS 0.000132974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555519 RMS 0.000069302 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05168 0.00446 0.00547 0.00731 0.00931 Eigenvalues --- 0.01155 0.01232 0.01602 0.01859 0.02072 Eigenvalues --- 0.02308 0.02626 0.02736 0.02747 0.02961 Eigenvalues --- 0.03130 0.03416 0.03617 0.03943 0.04388 Eigenvalues --- 0.04558 0.05118 0.05256 0.05978 0.10185 Eigenvalues --- 0.10529 0.10894 0.10937 0.11423 0.11645 Eigenvalues --- 0.15000 0.15347 0.16208 0.25759 0.25774 Eigenvalues --- 0.26229 0.26329 0.27060 0.27149 0.27703 Eigenvalues --- 0.28123 0.32887 0.39116 0.41081 0.47957 Eigenvalues --- 0.50045 0.51323 0.52415 0.53638 0.54318 Eigenvalues --- 0.71631 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.60200 -0.56884 -0.22248 0.21161 -0.18544 D12 A31 A29 D11 A23 1 0.16037 0.15979 0.13036 0.10116 0.09214 RFO step: Lambda0=1.117949696D-07 Lambda=-3.80276323D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273401 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75863 0.00003 0.00000 0.00003 0.00003 2.75866 R2 2.75377 0.00001 0.00000 0.00014 0.00014 2.75391 R3 2.59666 0.00030 0.00000 0.00030 0.00030 2.59696 R4 2.75376 -0.00002 0.00000 0.00014 0.00014 2.75391 R5 2.59820 -0.00056 0.00000 -0.00111 -0.00111 2.59710 R6 2.56041 0.00005 0.00000 0.00000 0.00000 2.56041 R7 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73626 0.00000 0.00000 0.00003 0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 0.00006 0.00000 0.00003 0.00003 2.56041 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.05224 -0.00003 0.00000 -0.00018 -0.00018 2.05205 R14 2.04831 0.00004 0.00000 0.00015 0.00015 2.04846 R15 4.47402 -0.00010 0.00000 0.00082 0.00082 4.47484 R16 2.05207 0.00000 0.00000 -0.00005 -0.00005 2.05202 R17 2.04828 -0.00003 0.00000 0.00020 0.00020 2.04848 R18 4.47487 -0.00008 0.00000 0.00002 0.00002 4.47488 R19 2.69415 -0.00002 0.00000 0.00007 0.00007 2.69422 R20 2.69102 -0.00001 0.00000 -0.00018 -0.00018 2.69084 A1 2.05917 0.00000 0.00000 -0.00007 -0.00007 2.05911 A2 2.09028 -0.00001 0.00000 0.00084 0.00084 2.09112 A3 2.11910 0.00001 0.00000 -0.00057 -0.00057 2.11853 A4 2.05917 0.00000 0.00000 -0.00008 -0.00008 2.05909 A5 2.09081 0.00002 0.00000 0.00039 0.00039 2.09120 A6 2.11857 -0.00002 0.00000 -0.00011 -0.00011 2.11846 A7 2.11891 0.00001 0.00000 0.00013 0.00013 2.11904 A8 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 A9 2.11952 0.00000 0.00000 -0.00004 -0.00004 2.11948 A10 2.10482 0.00000 0.00000 -0.00005 -0.00005 2.10476 A11 2.12270 0.00000 0.00000 0.00003 0.00003 2.12273 A12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10481 -0.00001 0.00000 -0.00005 -0.00005 2.10476 A14 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12271 0.00000 0.00000 0.00003 0.00003 2.12274 A16 2.11893 0.00000 0.00000 0.00011 0.00011 2.11904 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04452 A18 2.11957 0.00000 0.00000 -0.00008 -0.00008 2.11949 A19 2.16615 -0.00004 0.00000 0.00076 0.00076 2.16691 A20 2.11571 0.00006 0.00000 -0.00052 -0.00052 2.11519 A21 1.59481 -0.00011 0.00000 -0.00034 -0.00034 1.59448 A22 1.95076 -0.00001 0.00000 0.00014 0.00014 1.95091 A23 1.44735 0.00003 0.00000 -0.00123 -0.00123 1.44612 A24 1.97721 0.00003 0.00000 0.00066 0.00066 1.97787 A25 2.16546 0.00007 0.00000 0.00147 0.00147 2.16692 A26 2.11644 -0.00009 0.00000 -0.00124 -0.00124 2.11519 A27 1.59369 0.00008 0.00000 0.00073 0.00073 1.59442 A28 1.95086 0.00002 0.00000 0.00004 0.00004 1.95090 A29 1.44728 -0.00004 0.00000 -0.00111 -0.00111 1.44618 A30 1.97788 -0.00002 0.00000 -0.00004 -0.00004 1.97784 A31 1.27846 0.00001 0.00000 0.00053 0.00053 1.27900 A32 1.87261 -0.00006 0.00000 -0.00326 -0.00326 1.86936 A33 1.97903 0.00006 0.00000 0.00367 0.00366 1.98269 A34 1.87260 0.00001 0.00000 -0.00327 -0.00327 1.86933 A35 1.98067 -0.00003 0.00000 0.00162 0.00162 1.98228 A36 2.24366 0.00001 0.00000 0.00051 0.00051 2.24417 D1 -0.00137 0.00000 0.00000 0.00141 0.00141 0.00004 D2 -2.96257 -0.00001 0.00000 0.00015 0.00015 -2.96241 D3 2.95990 0.00003 0.00000 0.00258 0.00258 2.96249 D4 -0.00130 0.00002 0.00000 0.00133 0.00133 0.00003 D5 -0.02421 0.00000 0.00000 -0.00119 -0.00119 -0.02540 D6 3.13473 0.00000 0.00000 -0.00137 -0.00137 3.13336 D7 -2.98234 -0.00002 0.00000 -0.00254 -0.00254 -2.98488 D8 0.17660 -0.00003 0.00000 -0.00272 -0.00272 0.17388 D9 0.64456 -0.00005 0.00000 -0.00162 -0.00162 0.64294 D10 -2.86135 -0.00001 0.00000 -0.00024 -0.00024 -2.86159 D11 -0.79336 -0.00002 0.00000 0.00015 0.00015 -0.79321 D12 -2.68371 -0.00002 0.00000 -0.00034 -0.00034 -2.68404 D13 0.09358 0.00002 0.00000 0.00104 0.00104 0.09462 D14 2.16157 0.00001 0.00000 0.00143 0.00143 2.16300 D15 0.02595 -0.00001 0.00000 -0.00059 -0.00059 0.02535 D16 -3.13273 0.00000 0.00000 -0.00068 -0.00068 -3.13341 D17 2.98413 0.00001 0.00000 0.00073 0.00073 2.98486 D18 -0.17455 0.00001 0.00000 0.00065 0.00065 -0.17390 D19 -0.64236 -0.00001 0.00000 -0.00066 -0.00066 -0.64302 D20 2.86303 -0.00001 0.00000 -0.00158 -0.00158 2.86145 D21 0.79475 -0.00001 0.00000 -0.00160 -0.00160 0.79315 D22 2.68591 -0.00003 0.00000 -0.00196 -0.00196 2.68395 D23 -0.09188 -0.00003 0.00000 -0.00288 -0.00288 -0.09477 D24 -2.16016 -0.00002 0.00000 -0.00290 -0.00290 -2.16306 D25 -0.02554 0.00000 0.00000 -0.00050 -0.00050 -0.02604 D26 3.12119 0.00000 0.00000 -0.00053 -0.00053 3.12067 D27 3.13388 0.00000 0.00000 -0.00042 -0.00042 3.13346 D28 -0.00258 0.00000 0.00000 -0.00044 -0.00044 -0.00302 D29 -0.00075 0.00000 0.00000 0.00077 0.00077 0.00002 D30 -3.13753 0.00000 0.00000 0.00089 0.00089 -3.13664 D31 3.13590 0.00001 0.00000 0.00080 0.00080 3.13670 D32 -0.00088 0.00000 0.00000 0.00091 0.00091 0.00003 D33 0.02592 -0.00001 0.00000 0.00010 0.00010 0.02602 D34 -3.13377 0.00000 0.00000 0.00029 0.00029 -3.13347 D35 -3.12067 -0.00001 0.00000 -0.00001 -0.00001 -3.12069 D36 0.00282 0.00000 0.00000 0.00018 0.00018 0.00300 D37 0.88097 -0.00009 0.00000 -0.00127 -0.00127 0.87971 D38 2.68530 -0.00006 0.00000 -0.00388 -0.00388 2.68142 D39 -1.01896 -0.00005 0.00000 -0.00262 -0.00262 -1.02159 D40 -1.28696 -0.00006 0.00000 -0.00215 -0.00215 -1.28911 D41 0.51736 -0.00003 0.00000 -0.00476 -0.00476 0.51260 D42 3.09628 -0.00002 0.00000 -0.00350 -0.00351 3.09278 D43 3.06414 -0.00006 0.00000 -0.00182 -0.00182 3.06232 D44 -1.41472 -0.00004 0.00000 -0.00443 -0.00443 -1.41915 D45 1.16420 -0.00002 0.00000 -0.00317 -0.00317 1.16103 D46 -0.88082 -0.00009 0.00000 0.00119 0.00119 -0.87963 D47 -2.68517 -0.00003 0.00000 0.00379 0.00379 -2.68138 D48 1.01703 -0.00002 0.00000 0.00515 0.00515 1.02218 D49 1.28657 -0.00003 0.00000 0.00264 0.00264 1.28921 D50 -0.51777 0.00003 0.00000 0.00523 0.00523 -0.51254 D51 -3.09876 0.00005 0.00000 0.00660 0.00660 -3.09216 D52 -3.06443 -0.00002 0.00000 0.00222 0.00222 -3.06221 D53 1.41441 0.00004 0.00000 0.00482 0.00482 1.41923 D54 -1.16658 0.00006 0.00000 0.00618 0.00619 -1.16040 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015439 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-1.845483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742355 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969287 -1.425552 0.029016 4 6 0 -3.056310 -0.758678 0.486665 5 6 0 -3.068571 0.688588 0.530445 6 6 0 -1.993234 1.400201 0.114466 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381707 -0.754614 9 1 0 -1.942337 -2.514642 -0.002937 10 1 0 -3.943818 -1.284871 0.836718 11 1 0 -3.964667 1.177564 0.911231 12 1 0 -1.984732 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405388 14 1 0 1.109485 -1.032847 -1.471364 15 1 0 0.482394 -2.439900 -0.546905 16 1 0 0.440618 2.488764 -0.398115 17 16 0 1.596511 -0.002263 0.730467 18 8 0 2.943758 0.023216 0.264686 19 8 0 1.121462 -0.047269 2.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452551 1.374324 2.469454 3.699068 4.216145 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916933 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816614 2.177991 3.447346 4.611171 4.942341 15 H 3.435933 2.146384 2.715019 4.051815 4.853605 16 H 2.146312 3.435837 4.616487 4.853578 4.051822 17 S 2.765865 2.765852 3.902910 4.720207 4.720199 18 O 3.879535 3.879515 5.127620 6.054871 6.054870 19 O 3.246982 3.246781 3.953030 4.524752 4.524871 6 7 8 9 10 6 C 0.000000 7 C 2.469445 0.000000 8 C 3.753562 2.826402 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711768 4.960133 6.025626 14 H 4.249876 2.711886 1.085880 3.696703 5.561172 15 H 4.616549 3.887451 1.084009 2.486123 4.779107 16 H 2.715022 1.084001 3.887457 5.555961 5.915100 17 S 3.902901 2.367982 2.368006 4.401520 5.687849 18 O 5.127626 3.102599 3.102592 5.512375 7.033990 19 O 3.953315 3.214768 3.214398 4.447520 5.358620 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696783 0.000000 14 H 6.025753 4.960336 2.184702 0.000000 15 H 5.915113 5.556027 3.741698 1.796571 0.000000 16 H 4.779139 2.486160 1.796583 3.741789 4.931086 17 S 5.687827 4.401495 2.479314 2.479387 2.969008 18 O 7.033980 5.512372 2.737427 2.737462 3.575463 19 O 5.358774 4.447957 3.678172 3.677963 3.604456 16 17 18 19 16 H 0.000000 17 S 2.969007 0.000000 18 O 3.575464 1.425719 0.000000 19 O 3.605108 1.423934 2.567559 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 -0.656114 0.730035 -0.645119 2 6 0 -0.656064 -0.729784 -0.645317 3 6 0 -1.801659 -1.413559 -0.058972 4 6 0 -2.852893 -0.724075 0.446303 5 6 0 -2.852922 0.723905 0.446533 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990573 8 6 0 0.485191 -1.413059 -0.990917 9 1 0 -1.783886 -2.503306 -0.059284 10 1 0 -3.719648 -1.231994 0.868011 11 1 0 -3.719685 1.231656 0.868428 12 1 0 -1.783993 2.503334 -0.058534 13 1 0 1.177447 1.092554 -1.763168 14 1 0 1.177549 -1.092148 -1.763441 15 1 0 0.601611 -2.465419 -0.758407 16 1 0 0.601469 2.465667 -0.757921 17 16 0 1.810823 0.000049 0.370436 18 8 0 3.125727 0.000140 -0.180657 19 8 0 1.422098 -0.000575 1.740282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053325 0.7010953 0.6546117 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 337.7106253381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000300 0.000079 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174569870E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0001 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 -0.000021728 -0.000015468 0.000004207 2 6 0.000025139 -0.000037312 -0.000006272 3 6 0.000000482 -0.000002337 -0.000000144 4 6 -0.000001959 -0.000000798 0.000002757 5 6 -0.000001324 0.000000631 0.000002295 6 6 -0.000000716 0.000003366 -0.000000061 7 6 0.000032404 0.000024776 -0.000009565 8 6 -0.000024605 0.000020083 0.000012753 9 1 -0.000000139 0.000000010 0.000000065 10 1 -0.000000111 -0.000000390 -0.000000511 11 1 -0.000000313 0.000000466 -0.000000997 12 1 -0.000000505 0.000000092 -0.000000031 13 1 -0.000001640 -0.000000084 0.000002720 14 1 0.000000147 0.000004682 0.000000376 15 1 -0.000002952 0.000002811 -0.000002167 16 1 0.000003134 0.000004436 0.000000791 17 16 -0.000002486 -0.000013348 -0.000005552 18 8 -0.000000836 0.000002630 0.000000857 19 8 -0.000001992 0.000005755 -0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037312 RMS 0.000010349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034777 RMS 0.000005426 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05172 0.00503 0.00609 0.00703 0.00760 Eigenvalues --- 0.01145 0.01230 0.01592 0.01827 0.02151 Eigenvalues --- 0.02300 0.02635 0.02666 0.02747 0.02961 Eigenvalues --- 0.02977 0.03419 0.03617 0.03960 0.04421 Eigenvalues --- 0.04534 0.05119 0.05282 0.06011 0.10197 Eigenvalues --- 0.10534 0.10901 0.10977 0.11424 0.11669 Eigenvalues --- 0.15006 0.15359 0.16236 0.25762 0.25774 Eigenvalues --- 0.26248 0.26331 0.27080 0.27194 0.27704 Eigenvalues --- 0.28123 0.33034 0.39717 0.41441 0.48101 Eigenvalues --- 0.50047 0.51324 0.52641 0.53679 0.54329 Eigenvalues --- 0.71702 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.58651 -0.58139 -0.22153 0.21509 -0.18295 D12 A31 A29 A23 D11 1 0.16326 0.15903 0.12884 0.09847 0.09645 RFO step: Lambda0=4.606981428D-10 Lambda=-1.68118528D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014032 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 2.75866 0.00001 0.00000 0.00005 0.00005 2.75871 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75390 R3 2.59696 0.00003 0.00000 0.00008 0.00008 2.59704 R4 2.75391 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59710 -0.00003 0.00000 -0.00011 -0.00011 2.59698 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47484 0.00000 0.00000 -0.00005 -0.00005 4.47479 R16 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R17 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R18 4.47488 0.00000 0.00000 0.00007 0.00007 4.47495 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09112 0.00000 0.00000 0.00001 0.00001 2.09113 A3 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A4 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05909 A5 2.09120 0.00000 0.00000 -0.00004 -0.00004 2.09116 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00004 -0.00004 2.16687 A20 2.11519 0.00001 0.00000 0.00004 0.00004 2.11523 A21 1.59448 -0.00001 0.00000 -0.00006 -0.00006 1.59442 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95091 A23 1.44612 0.00000 0.00000 0.00005 0.00005 1.44617 A24 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A25 2.16692 0.00000 0.00000 0.00001 0.00001 2.16693 A26 2.11519 -0.00001 0.00000 -0.00001 -0.00001 2.11519 A27 1.59442 0.00001 0.00000 -0.00004 -0.00004 1.59437 A28 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44618 0.00000 0.00000 -0.00007 -0.00007 1.44611 A30 1.97784 0.00000 0.00000 0.00007 0.00007 1.97791 A31 1.27900 0.00000 0.00000 -0.00001 -0.00001 1.27898 A32 1.86936 -0.00001 0.00000 0.00001 0.00001 1.86936 A33 1.98269 0.00000 0.00000 -0.00019 -0.00019 1.98250 A34 1.86933 0.00000 0.00000 0.00021 0.00021 1.86953 A35 1.98228 0.00000 0.00000 -0.00004 -0.00004 1.98225 A36 2.24417 0.00000 0.00000 0.00002 0.00002 2.24419 D1 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D2 -2.96241 0.00000 0.00000 -0.00005 -0.00005 -2.96246 D3 2.96249 0.00000 0.00000 -0.00010 -0.00010 2.96239 D4 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D5 -0.02540 0.00000 0.00000 0.00007 0.00007 -0.02532 D6 3.13336 0.00000 0.00000 0.00008 0.00008 3.13344 D7 -2.98488 0.00000 0.00000 0.00009 0.00009 -2.98479 D8 0.17388 0.00000 0.00000 0.00010 0.00010 0.17397 D9 0.64294 0.00000 0.00000 -0.00001 -0.00001 0.64292 D10 -2.86159 0.00000 0.00000 0.00000 0.00000 -2.86159 D11 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D12 -2.68404 0.00000 0.00000 -0.00003 -0.00003 -2.68408 D13 0.09462 0.00000 0.00000 -0.00002 -0.00002 0.09460 D14 2.16300 0.00000 0.00000 -0.00005 -0.00005 2.16294 D15 0.02535 0.00000 0.00000 0.00002 0.00002 0.02537 D16 -3.13341 0.00000 0.00000 0.00004 0.00004 -3.13338 D17 2.98486 0.00000 0.00000 -0.00002 -0.00002 2.98484 D18 -0.17390 0.00000 0.00000 0.00000 0.00000 -0.17390 D19 -0.64302 0.00000 0.00000 0.00020 0.00020 -0.64281 D20 2.86145 0.00000 0.00000 0.00014 0.00014 2.86159 D21 0.79315 0.00000 0.00000 0.00009 0.00009 0.79325 D22 2.68395 0.00000 0.00000 0.00024 0.00024 2.68419 D23 -0.09477 0.00000 0.00000 0.00018 0.00018 -0.09459 D24 -2.16306 0.00000 0.00000 0.00013 0.00013 -2.16293 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12067 0.00000 0.00000 0.00003 0.00003 3.12069 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13349 D28 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00301 D29 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D30 -3.13664 0.00000 0.00000 -0.00008 -0.00008 -3.13672 D31 3.13670 0.00000 0.00000 -0.00004 -0.00004 3.13666 D32 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D33 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02601 D34 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D35 -3.12069 0.00000 0.00000 0.00002 0.00002 -3.12066 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.87971 -0.00001 0.00000 0.00003 0.00003 0.87974 D38 2.68142 0.00000 0.00000 0.00025 0.00025 2.68167 D39 -1.02159 -0.00001 0.00000 0.00005 0.00005 -1.02154 D40 -1.28911 0.00000 0.00000 0.00007 0.00007 -1.28904 D41 0.51260 0.00000 0.00000 0.00029 0.00029 0.51289 D42 3.09278 0.00000 0.00000 0.00008 0.00008 3.09286 D43 3.06232 0.00000 0.00000 0.00005 0.00005 3.06237 D44 -1.41915 0.00000 0.00000 0.00026 0.00026 -1.41889 D45 1.16103 0.00000 0.00000 0.00006 0.00006 1.16109 D46 -0.87963 -0.00001 0.00000 -0.00012 -0.00012 -0.87975 D47 -2.68138 0.00000 0.00000 -0.00008 -0.00008 -2.68146 D48 1.02218 -0.00001 0.00000 -0.00033 -0.00033 1.02185 D49 1.28921 -0.00001 0.00000 -0.00010 -0.00010 1.28911 D50 -0.51254 0.00000 0.00000 -0.00006 -0.00006 -0.51260 D51 -3.09216 0.00000 0.00000 -0.00031 -0.00031 -3.09248 D52 -3.06221 0.00000 0.00000 -0.00011 -0.00011 -3.06232 D53 1.41923 0.00000 0.00000 -0.00007 -0.00007 1.41916 D54 -1.16040 0.00000 0.00000 -0.00032 -0.00032 -1.16072 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-8.175717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8172 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3788 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4379 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1915 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3567 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7787 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8566 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3238 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1557 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1917 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3533 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7785 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8598 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3219 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.1062 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.5998 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1047 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5764 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7379 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4551 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5285 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0213 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8376 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9568 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4475 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7844 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4212 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0198 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9639 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8422 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9489 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4443 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7792 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4297 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9343 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.801 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7163 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4911 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1719 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4035 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6341 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5326 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8608 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.3698 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.2031 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4581 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.3112 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.5221 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6319 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5666 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8663 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3663 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1678 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4516 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3157 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.4858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742355 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969287 -1.425552 0.029016 4 6 0 -3.056310 -0.758678 0.486665 5 6 0 -3.068571 0.688588 0.530445 6 6 0 -1.993234 1.400201 0.114466 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381707 -0.754614 9 1 0 -1.942337 -2.514642 -0.002937 10 1 0 -3.943818 -1.284871 0.836718 11 1 0 -3.964667 1.177564 0.911231 12 1 0 -1.984732 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405388 14 1 0 1.109485 -1.032847 -1.471364 15 1 0 0.482394 -2.439900 -0.546905 16 1 0 0.440618 2.488764 -0.398115 17 16 0 1.596511 -0.002263 0.730467 18 8 0 2.943758 0.023216 0.264686 19 8 0 1.121462 -0.047269 2.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452551 1.374324 2.469454 3.699068 4.216145 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916933 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816614 2.177991 3.447346 4.611171 4.942341 15 H 3.435933 2.146384 2.715019 4.051815 4.853605 16 H 2.146312 3.435837 4.616487 4.853578 4.051822 17 S 2.765865 2.765852 3.902910 4.720207 4.720199 18 O 3.879535 3.879515 5.127620 6.054871 6.054870 19 O 3.246982 3.246781 3.953030 4.524752 4.524871 6 7 8 9 10 6 C 0.000000 7 C 2.469445 0.000000 8 C 3.753562 2.826402 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711768 4.960133 6.025626 14 H 4.249876 2.711886 1.085880 3.696703 5.561172 15 H 4.616549 3.887451 1.084009 2.486123 4.779107 16 H 2.715022 1.084001 3.887457 5.555961 5.915100 17 S 3.902901 2.367982 2.368006 4.401520 5.687849 18 O 5.127626 3.102599 3.102592 5.512375 7.033990 19 O 3.953315 3.214768 3.214398 4.447520 5.358620 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696783 0.000000 14 H 6.025753 4.960336 2.184702 0.000000 15 H 5.915113 5.556027 3.741698 1.796571 0.000000 16 H 4.779139 2.486160 1.796583 3.741789 4.931086 17 S 5.687827 4.401495 2.479314 2.479387 2.969008 18 O 7.033980 5.512372 2.737427 2.737462 3.575463 19 O 5.358774 4.447957 3.678172 3.677963 3.604456 16 17 18 19 16 H 0.000000 17 S 2.969007 0.000000 18 O 3.575464 1.425719 0.000000 19 O 3.605108 1.423934 2.567559 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 -0.656114 0.730035 -0.645119 2 6 0 -0.656064 -0.729784 -0.645317 3 6 0 -1.801659 -1.413559 -0.058972 4 6 0 -2.852893 -0.724075 0.446303 5 6 0 -2.852922 0.723905 0.446533 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990573 8 6 0 0.485191 -1.413059 -0.990917 9 1 0 -1.783886 -2.503306 -0.059284 10 1 0 -3.719648 -1.231994 0.868011 11 1 0 -3.719685 1.231656 0.868428 12 1 0 -1.783993 2.503334 -0.058534 13 1 0 1.177447 1.092554 -1.763168 14 1 0 1.177549 -1.092148 -1.763441 15 1 0 0.601611 -2.465419 -0.758407 16 1 0 0.601469 2.465667 -0.757921 17 16 0 1.810823 0.000049 0.370436 18 8 0 3.125727 0.000140 -0.180657 19 8 0 1.422098 -0.000575 1.740282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053325 0.7010953 0.6546117 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41307 -0.05954 -0.25035 0.30064 2 1PX 0.02543 -0.02945 0.00345 -0.18558 -0.00031 3 1PY -0.01004 -0.06034 0.00579 0.02701 0.20441 4 1PZ 0.00349 0.03333 0.00417 0.06584 0.01902 5 2 C 1S 0.06066 0.41302 -0.05952 -0.25018 -0.30082 6 1PX 0.02543 -0.02947 0.00346 -0.18554 0.00023 7 1PY 0.01004 0.06036 -0.00581 -0.02714 0.20438 8 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 9 3 C 1S 0.01806 0.32673 -0.04894 0.17471 -0.38233 10 1PX 0.00965 0.01726 0.00023 -0.15218 -0.03738 11 1PY 0.00713 0.11651 -0.01662 0.06353 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01757 13 4 C 1S 0.00847 0.29618 -0.04776 0.38780 -0.17272 14 1PX 0.00569 0.09897 -0.01415 0.03798 -0.07633 15 1PY 0.00162 0.04479 -0.00722 0.06443 0.11991 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03668 17 5 C 1S 0.00847 0.29618 -0.04776 0.38775 0.17288 18 1PX 0.00569 0.09898 -0.01415 0.03796 0.07633 19 1PY -0.00161 -0.04476 0.00722 -0.06445 0.11990 20 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03665 21 6 C 1S 0.01806 0.32676 -0.04895 0.17457 0.38236 22 1PX 0.00965 0.01728 0.00022 -0.15221 0.03729 23 1PY -0.00713 -0.11650 0.01662 -0.06356 -0.00332 24 1PZ -0.00276 -0.00817 0.00172 0.06942 -0.01753 25 7 C 1S 0.06748 0.19940 -0.05041 -0.31651 0.30263 26 1PX 0.00850 -0.08854 -0.00023 0.05480 -0.09977 27 1PY -0.02723 -0.06520 0.01342 0.07968 0.00187 28 1PZ 0.01847 0.02933 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19933 -0.05036 -0.31629 -0.30280 30 1PX 0.00851 -0.08852 -0.00023 0.05475 0.09980 31 1PY 0.02723 0.06518 -0.01342 -0.07967 0.00182 32 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01536 0.04588 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01415 0.14413 -0.06971 35 11 H 1S 0.00150 0.08382 -0.01415 0.14411 0.06977 36 12 H 1S 0.00608 0.09961 -0.01537 0.04581 0.17474 37 13 H 1S 0.03844 0.06966 -0.03631 -0.14309 0.09380 38 14 H 1S 0.03844 0.06964 -0.03629 -0.14301 -0.09389 39 15 H 1S 0.02308 0.06506 -0.01684 -0.10624 -0.14080 40 16 H 1S 0.02308 0.06508 -0.01686 -0.10633 0.14075 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00000 42 1PX 0.15144 -0.12071 -0.30231 0.09627 0.00002 43 1PY -0.00010 0.00000 -0.00014 -0.00003 0.04854 44 1PZ 0.14319 0.00134 0.36669 0.07496 0.00004 45 1D 0 0.04155 0.00556 0.07700 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00933 -0.01605 -0.00001 47 1D-1 -0.00005 0.00000 -0.00004 0.00000 -0.00366 48 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00001 0.00001 -0.00448 50 18 O 1S 0.42850 -0.15825 -0.57018 0.08785 0.00001 51 1PX -0.22782 0.04860 0.17944 -0.00867 0.00000 52 1PY -0.00003 0.00001 0.00000 -0.00001 0.01147 53 1PZ 0.12377 -0.03187 -0.04360 0.03046 0.00001 54 19 O 1S 0.44564 0.02130 0.58786 0.06686 0.00005 55 1PX 0.09691 -0.01912 0.02872 0.02636 0.00001 56 1PY 0.00011 0.00000 0.00009 0.00000 0.01148 57 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19807 -0.20638 0.21135 -0.02950 2 1PX -0.15858 0.21369 -0.04185 -0.13356 -0.03358 3 1PY -0.08668 0.07075 0.31044 0.12603 -0.04753 4 1PZ 0.05865 -0.08260 0.03369 0.06275 0.05928 5 2 C 1S 0.13124 -0.19804 -0.20640 -0.21132 -0.02959 6 1PX 0.15857 0.21371 -0.04183 0.13357 -0.03352 7 1PY -0.08665 -0.07073 -0.31043 0.12605 0.04756 8 1PZ -0.05865 -0.08261 0.03360 -0.06274 0.05926 9 3 C 1S -0.28199 -0.18682 0.29078 -0.12660 0.03960 10 1PX 0.16706 -0.14966 -0.01808 -0.26165 -0.01092 11 1PY -0.01297 -0.01756 -0.19786 0.01171 0.01228 12 1PZ -0.07694 0.07984 0.01352 0.13103 0.01559 13 4 C 1S -0.28042 0.29486 -0.10218 0.24445 -0.03379 14 1PX -0.06407 -0.15314 0.10914 -0.06758 0.05675 15 1PY 0.18571 0.11616 -0.20262 -0.15083 -0.03128 16 1PZ 0.03186 0.07640 -0.05058 0.03384 -0.02281 17 5 C 1S 0.28033 0.29491 -0.10222 -0.24442 -0.03389 18 1PX 0.06409 -0.15313 0.10914 0.06755 0.05678 19 1PY 0.18575 -0.11616 0.20262 -0.15086 0.03122 20 1PZ -0.03181 0.07636 -0.05052 -0.03387 -0.02282 21 6 C 1S 0.28203 -0.18679 0.29079 0.12655 0.03966 22 1PX -0.16700 -0.14970 -0.01805 0.26166 -0.01081 23 1PY -0.01300 0.01752 0.19786 0.01175 -0.01228 24 1PZ 0.07692 0.07986 0.01356 -0.13104 0.01553 25 7 C 1S -0.35977 0.28077 0.16836 -0.24337 -0.08837 26 1PX 0.03076 0.10641 0.06143 -0.20058 0.06992 27 1PY -0.00316 0.01005 0.17415 -0.06883 -0.05501 28 1PZ -0.00223 -0.04934 -0.01179 0.08761 0.04783 29 8 C 1S 0.35980 0.28082 0.16838 0.24342 -0.08828 30 1PX -0.03078 0.10640 0.06143 0.20054 0.06998 31 1PY -0.00314 -0.01003 -0.17411 -0.06881 0.05497 32 1PZ 0.00223 -0.04933 -0.01184 -0.08763 0.04780 33 9 H 1S -0.11675 -0.07304 0.24977 -0.06686 0.00922 34 10 H 1S -0.13799 0.18815 -0.05354 0.19402 -0.03994 35 11 H 1S 0.13794 0.18817 -0.05356 -0.19399 -0.04002 36 12 H 1S 0.11676 -0.07303 0.24978 0.06683 0.00925 37 13 H 1S -0.14827 0.19271 0.08303 -0.20663 -0.02092 38 14 H 1S 0.14830 0.19273 0.08305 0.20665 -0.02085 39 15 H 1S 0.16442 0.13491 0.18088 0.15850 -0.06267 40 16 H 1S -0.16441 0.13489 0.18089 -0.15848 -0.06273 41 17 S 1S -0.00001 0.09480 0.00699 -0.00011 0.50448 42 1PX 0.00000 -0.08009 0.00408 0.00002 -0.06771 43 1PY -0.06997 0.00001 0.00000 -0.09163 0.00003 44 1PZ -0.00003 -0.07203 -0.00409 -0.00001 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 47 1D-1 0.00591 0.00000 0.00000 0.00685 0.00001 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S 0.00000 -0.12086 -0.02814 0.00010 -0.49636 51 1PX 0.00000 -0.02793 -0.00614 0.00005 -0.26850 52 1PY -0.02048 0.00000 0.00000 -0.04506 -0.00001 53 1PZ -0.00001 -0.02671 -0.00337 -0.00003 0.09325 54 19 O 1S -0.00003 -0.06139 0.00522 0.00008 -0.49784 55 1PX 0.00000 -0.01718 0.00462 -0.00001 0.05771 56 1PY -0.01825 0.00000 0.00000 -0.03524 0.00013 57 1PZ 0.00000 -0.02297 0.00206 0.00004 -0.28198 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 -0.03619 -0.20622 0.06033 0.03525 2 1PX -0.15953 0.11666 -0.15308 -0.21487 -0.01667 3 1PY -0.08587 -0.24196 -0.08108 -0.06327 -0.00550 4 1PZ 0.04432 -0.09977 0.06034 -0.19805 0.06006 5 2 C 1S -0.09118 -0.03620 0.20626 0.06030 -0.03531 6 1PX -0.15951 0.11665 0.15308 -0.21486 0.01696 7 1PY 0.08585 0.24199 -0.08106 0.06331 -0.00553 8 1PZ 0.04433 -0.09970 -0.06034 -0.19807 -0.05996 9 3 C 1S -0.01674 0.07896 -0.18145 0.00933 -0.01525 10 1PX -0.04765 -0.24751 -0.02732 0.03374 -0.01272 11 1PY 0.28504 -0.10195 0.21382 -0.04463 -0.11432 12 1PZ 0.00998 0.10538 0.01299 -0.17776 -0.01103 13 4 C 1S -0.03378 -0.02858 0.19132 -0.01653 -0.00964 14 1PX 0.29620 0.09769 -0.13517 -0.17977 -0.05593 15 1PY 0.14654 -0.28808 -0.08708 -0.01954 -0.00558 16 1PZ -0.15051 -0.05457 0.06541 -0.03371 0.02083 17 5 C 1S -0.03380 -0.02860 -0.19132 -0.01652 0.00966 18 1PX 0.29622 0.09770 0.13510 -0.17974 0.05619 19 1PY -0.14649 0.28809 -0.08706 0.01954 -0.00554 20 1PZ -0.15057 -0.05449 -0.06541 -0.03372 -0.02086 21 6 C 1S -0.01672 0.07898 0.18145 0.00933 0.01523 22 1PX -0.04762 -0.24750 0.02735 0.03374 0.01258 23 1PY -0.28503 0.10192 0.21386 0.04459 -0.11439 24 1PZ 0.00988 0.10541 -0.01294 -0.17774 0.01121 25 7 C 1S 0.08112 -0.04419 0.01269 -0.00108 -0.04273 26 1PX 0.23816 0.12635 0.26930 0.04891 0.05436 27 1PY 0.09852 -0.28292 0.21979 0.03980 -0.10458 28 1PZ -0.12291 -0.14878 -0.07479 -0.26595 0.07989 29 8 C 1S 0.08111 -0.04420 -0.01269 -0.00104 0.04278 30 1PX 0.23813 0.12634 -0.26930 0.04889 -0.05447 31 1PY -0.09845 0.28289 0.21979 -0.03983 -0.10452 32 1PZ -0.12291 -0.14869 0.07483 -0.26602 -0.07970 33 9 H 1S -0.19061 0.09613 -0.24196 0.03788 0.07541 34 10 H 1S -0.25357 0.00763 0.21500 0.09181 0.03382 35 11 H 1S -0.25359 0.00760 -0.21496 0.09179 -0.03395 36 12 H 1S -0.19060 0.09615 0.24199 0.03782 -0.07547 37 13 H 1S 0.18430 0.16306 0.11140 0.14587 -0.00842 38 14 H 1S 0.18429 0.16302 -0.11140 0.14590 0.00829 39 15 H 1S 0.09783 -0.20743 -0.16452 -0.00653 0.07720 40 16 H 1S 0.09787 -0.20747 0.16451 -0.00659 -0.07719 41 17 S 1S -0.02244 -0.01768 0.00000 -0.06095 0.00005 42 1PX -0.01031 -0.08505 -0.00001 0.34071 -0.00013 43 1PY 0.00000 -0.00001 0.07812 0.00026 0.57671 44 1PZ -0.05238 -0.11606 0.00001 0.06287 0.00022 45 1D 0 0.00614 0.00691 0.00000 -0.01579 0.00004 46 1D+1 -0.00178 -0.00397 0.00000 0.03654 0.00000 47 1D-1 0.00000 0.00000 -0.00011 0.00003 0.03166 48 1D+2 -0.00764 -0.00209 0.00000 0.01324 0.00002 49 1D-2 0.00000 0.00000 0.00735 0.00000 0.03647 50 18 O 1S -0.00107 0.04712 0.00001 -0.25080 0.00014 51 1PX -0.01099 0.00066 0.00000 -0.22709 0.00018 52 1PY 0.00000 0.00000 0.06702 0.00018 0.52591 53 1PZ -0.05000 -0.11841 0.00000 0.28909 0.00007 54 19 O 1S 0.07527 0.11330 0.00002 0.08089 -0.00003 55 1PX -0.02533 -0.09336 -0.00002 0.27964 -0.00011 56 1PY -0.00004 -0.00007 0.05238 0.00016 0.52313 57 1PZ 0.05542 0.07525 0.00003 0.23662 0.00013 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00997 -0.04518 -0.03335 -0.02224 -0.05424 2 1PX 0.14106 0.18392 0.21306 -0.08032 -0.03424 3 1PY 0.03848 0.01181 0.16583 0.02751 0.26641 4 1PZ -0.19184 -0.05698 -0.03127 0.10889 -0.14941 5 2 C 1S -0.00989 0.04517 -0.03334 0.02226 -0.05426 6 1PX 0.14093 -0.18396 0.21310 0.08035 -0.03422 7 1PY -0.03842 0.01180 -0.16583 0.02758 -0.26636 8 1PZ -0.19176 0.05714 -0.03133 -0.10887 -0.14948 9 3 C 1S -0.02031 0.05667 -0.01018 0.06308 0.04857 10 1PX -0.20069 -0.02368 -0.08503 -0.07426 0.08905 11 1PY 0.04817 0.44859 0.03080 -0.09148 -0.09198 12 1PZ 0.03040 -0.00957 0.08722 -0.00093 -0.17904 13 4 C 1S 0.02483 0.03353 0.03443 -0.05288 0.02398 14 1PX 0.15380 0.24584 0.18162 0.08162 -0.02155 15 1PY -0.04241 0.02374 0.07913 0.01501 0.33748 16 1PZ -0.12622 -0.12667 -0.04854 -0.05499 -0.11565 17 5 C 1S 0.02478 -0.03354 0.03442 0.05288 0.02399 18 1PX 0.15363 -0.24589 0.18170 -0.08161 -0.02158 19 1PY 0.04247 0.02365 -0.07912 0.01508 -0.33744 20 1PZ -0.12613 0.12677 -0.04861 0.05501 -0.11575 21 6 C 1S -0.02034 -0.05666 -0.01015 -0.06309 0.04855 22 1PX -0.20070 0.02378 -0.08505 0.07422 0.08906 23 1PY -0.04779 0.44861 -0.03090 -0.09150 0.09204 24 1PZ 0.03039 0.00973 0.08721 0.00094 -0.17903 25 7 C 1S 0.05296 -0.02352 0.01195 -0.03742 -0.03082 26 1PX -0.18516 -0.12692 -0.20306 -0.07021 -0.06656 27 1PY -0.01370 -0.05512 -0.09450 0.42030 -0.23913 28 1PZ -0.05417 0.10506 0.11681 0.28132 -0.17069 29 8 C 1S 0.05296 0.02349 0.01195 0.03741 -0.03082 30 1PX -0.18504 0.12704 -0.20310 0.07021 -0.06655 31 1PY 0.01376 -0.05510 0.09448 0.42039 0.23920 32 1PZ -0.05419 -0.10500 0.11685 -0.28124 -0.17067 33 9 H 1S -0.04914 -0.29411 -0.03140 0.09094 0.09254 34 10 H 1S -0.09849 -0.16702 -0.12987 -0.09923 -0.12599 35 11 H 1S -0.09839 0.16705 -0.12993 0.09925 -0.12596 36 12 H 1S -0.04886 0.29413 -0.03144 -0.09096 0.09254 37 13 H 1S -0.04729 -0.10694 -0.12570 -0.26477 0.10452 38 14 H 1S -0.04720 0.10695 -0.12573 0.26477 0.10455 39 15 H 1S -0.00567 0.03557 -0.06106 -0.31149 -0.21915 40 16 H 1S -0.00563 -0.03557 -0.06106 0.31146 -0.21913 41 17 S 1S -0.07985 0.00004 -0.00593 0.00001 0.03611 42 1PX 0.13677 -0.00003 0.19351 -0.00001 -0.12170 43 1PY -0.00016 0.11496 0.00002 0.03317 0.00002 44 1PZ 0.35748 -0.00011 -0.17309 0.00000 -0.03175 45 1D 0 0.01781 -0.00001 -0.05810 0.00000 0.03504 46 1D+1 0.07113 -0.00003 0.00338 0.00000 -0.03544 47 1D-1 -0.00001 0.01123 0.00003 0.01414 -0.00001 48 1D+2 -0.01187 0.00001 0.03435 0.00000 -0.00833 49 1D-2 -0.00003 0.00573 -0.00001 0.00166 0.00002 50 18 O 1S 0.08203 -0.00005 -0.23871 0.00000 0.06655 51 1PX 0.32920 -0.00016 -0.39112 -0.00001 0.04159 52 1PY -0.00016 0.10451 -0.00004 0.01939 0.00006 53 1PZ 0.29994 -0.00007 0.13832 0.00000 -0.18714 54 19 O 1S -0.23884 0.00012 0.22794 0.00001 -0.03848 55 1PX 0.35533 -0.00015 -0.00616 -0.00002 -0.10515 56 1PY 0.00010 0.12183 -0.00025 0.05750 0.00010 57 1PZ -0.23640 0.00019 0.42049 0.00004 -0.15288 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 0.06080 0.00373 0.00077 0.00922 2 1PX 0.06098 -0.29147 0.08223 -0.02091 0.02608 3 1PY -0.00747 0.03718 -0.33872 -0.00028 -0.05382 4 1PZ 0.22925 0.04415 -0.04629 0.00062 -0.01132 5 2 C 1S -0.02591 -0.06079 0.00374 -0.00076 0.00922 6 1PX 0.06100 0.29147 0.08224 0.02093 0.02607 7 1PY 0.00741 0.03719 0.33874 -0.00024 0.05382 8 1PZ 0.22920 -0.04418 -0.04622 -0.00063 -0.01136 9 3 C 1S 0.03688 0.00581 -0.01249 -0.00290 -0.00777 10 1PX 0.22165 -0.27668 -0.10204 -0.01603 -0.02184 11 1PY -0.09075 -0.03121 -0.30167 -0.00352 -0.04242 12 1PZ 0.23216 0.20650 -0.03782 0.01219 0.01330 13 4 C 1S -0.00306 -0.03519 0.01616 -0.00065 0.00416 14 1PX 0.11452 0.30845 -0.00338 0.01387 0.01276 15 1PY 0.16575 0.00002 0.31150 -0.00094 0.03731 16 1PZ 0.31092 -0.11394 -0.12530 -0.00540 -0.00470 17 5 C 1S -0.00305 0.03520 0.01617 0.00065 0.00416 18 1PX 0.11451 -0.30844 -0.00339 -0.01386 0.01276 19 1PY -0.16585 0.00002 -0.31146 -0.00098 -0.03731 20 1PZ 0.31089 0.11393 -0.12539 0.00540 -0.00468 21 6 C 1S 0.03688 -0.00582 -0.01250 0.00290 -0.00776 22 1PX 0.22170 0.27665 -0.10203 0.01601 -0.02181 23 1PY 0.09067 -0.03117 0.30166 -0.00347 0.04241 24 1PZ 0.23219 -0.20653 -0.03774 -0.01218 0.01334 25 7 C 1S 0.00538 -0.05499 -0.02254 0.00110 -0.00970 26 1PX 0.14530 0.17780 0.07006 0.01939 -0.01389 27 1PY -0.15565 0.02482 0.14071 -0.00677 0.03840 28 1PZ -0.03705 -0.21136 0.09792 -0.02694 0.04446 29 8 C 1S 0.00537 0.05500 -0.02253 -0.00110 -0.00969 30 1PX 0.14524 -0.17785 0.07006 -0.01941 -0.01392 31 1PY 0.15565 0.02477 -0.14071 -0.00682 -0.03843 32 1PZ -0.03703 0.21136 0.09788 0.02695 0.04442 33 9 H 1S 0.09294 0.02487 0.25315 0.00107 0.03283 34 10 H 1S -0.03904 -0.25912 -0.15414 -0.01148 -0.02335 35 11 H 1S -0.03901 0.25913 -0.15412 0.01146 -0.02334 36 12 H 1S 0.09292 -0.02489 0.25314 -0.00104 0.03283 37 13 H 1S 0.13338 0.16215 -0.08041 0.02150 -0.03909 38 14 H 1S 0.13335 -0.16217 -0.08039 -0.02153 -0.03909 39 15 H 1S -0.10406 0.03439 0.13353 0.00767 0.03321 40 16 H 1S -0.10405 -0.03437 0.13355 -0.00764 0.03320 41 17 S 1S -0.04488 0.00000 0.00817 0.00000 -0.00140 42 1PX 0.10894 0.00001 -0.00854 -0.00001 0.05767 43 1PY -0.00003 0.00719 0.00000 0.00352 0.00002 44 1PZ 0.10281 0.00000 0.00286 0.00001 -0.05930 45 1D 0 -0.01205 -0.00001 -0.03738 0.00010 0.16678 46 1D+1 0.09910 0.00000 0.00902 -0.00005 0.02139 47 1D-1 0.00001 -0.00735 0.00001 0.15292 -0.00008 48 1D+2 -0.01611 0.00000 0.01236 0.00005 -0.09581 49 1D-2 -0.00004 0.01768 0.00000 -0.13476 -0.00001 50 18 O 1S -0.00368 0.00000 -0.00151 0.00000 -0.00019 51 1PX 0.17224 0.00000 0.02576 -0.00009 -0.12484 52 1PY -0.00009 0.07665 0.00000 -0.68968 0.00024 53 1PZ 0.24061 0.00003 0.12170 -0.00024 -0.67309 54 19 O 1S -0.01530 0.00000 0.00788 0.00000 -0.00273 55 1PX 0.28569 -0.00001 -0.09010 -0.00001 0.67393 56 1PY -0.00003 -0.01624 -0.00007 0.69066 -0.00003 57 1PZ 0.10531 -0.00001 0.03724 0.00034 0.03317 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 -0.05484 1 1 C 1S 0.03434 0.00264 0.00028 -0.00332 -0.01026 2 1PX -0.05854 0.07367 -0.14278 -0.04876 -0.09477 3 1PY -0.06600 -0.02968 0.01459 0.03629 0.04234 4 1PZ -0.25367 0.30552 -0.28634 -0.16415 -0.21123 5 2 C 1S 0.03434 -0.00261 -0.00016 0.00332 -0.01026 6 1PX -0.05848 -0.07371 -0.14791 0.02968 -0.09483 7 1PY 0.06609 -0.02958 -0.01914 0.03403 -0.04229 8 1PZ -0.25342 -0.30574 -0.30532 0.12535 -0.21138 9 3 C 1S -0.01971 -0.02340 -0.00484 0.01404 0.01626 10 1PX 0.04177 -0.25352 0.00807 -0.13488 -0.09940 11 1PY -0.04531 -0.01553 0.00497 -0.00028 0.01066 12 1PZ 0.20301 -0.35517 0.02663 -0.34234 -0.25819 13 4 C 1S 0.00801 0.00256 0.00156 -0.00402 -0.00080 14 1PX 0.18948 -0.06957 0.09999 -0.13512 0.11323 15 1PY 0.03133 -0.00596 -0.00385 0.00317 -0.00024 16 1PZ 0.33518 -0.24882 0.19811 -0.24403 0.23671 17 5 C 1S 0.00801 -0.00256 0.00102 0.00418 -0.00079 18 1PX 0.18948 0.06969 0.08147 0.14702 0.11321 19 1PY -0.03142 -0.00604 0.00335 0.00356 0.00016 20 1PZ 0.33504 0.24900 0.16450 0.26781 0.23663 21 6 C 1S -0.01972 0.02338 -0.00296 -0.01455 0.01626 22 1PX 0.04162 0.25354 -0.00965 0.13479 -0.09941 23 1PY 0.04525 -0.01562 -0.00489 -0.00103 -0.01058 24 1PZ 0.20285 0.35525 -0.01837 0.34286 -0.25821 25 7 C 1S -0.02217 0.02708 -0.02847 -0.04853 0.05738 26 1PX -0.15808 0.22097 -0.02488 -0.25129 0.24847 27 1PY 0.14385 -0.15083 0.03911 0.16858 -0.15652 28 1PZ -0.20681 0.20753 0.03801 -0.35764 0.37180 29 8 C 1S -0.02214 -0.02709 -0.03456 0.04439 0.05736 30 1PX -0.15789 -0.22111 -0.05752 0.24592 0.24844 31 1PY -0.14369 -0.15091 -0.06082 0.16201 0.15645 32 1PZ -0.20665 -0.20772 -0.00910 0.35965 0.37180 33 9 H 1S 0.03226 -0.00232 -0.00623 0.00628 -0.00801 34 10 H 1S -0.02712 -0.03479 -0.00006 0.00974 0.00463 35 11 H 1S -0.02716 0.03478 0.00121 -0.00966 0.00463 36 12 H 1S 0.03226 0.00233 -0.00535 -0.00704 -0.00801 37 13 H 1S -0.01926 0.05166 -0.07528 0.00395 -0.02813 38 14 H 1S -0.01922 -0.05168 -0.07410 -0.01376 -0.02816 39 15 H 1S 0.05551 0.05129 0.03088 -0.02194 -0.00624 40 16 H 1S 0.05555 -0.05125 0.02774 0.02578 -0.00625 41 17 S 1S -0.12994 -0.00005 0.44957 0.02954 -0.23693 42 1PX 0.05605 0.00002 -0.21420 -0.01407 -0.02709 43 1PY -0.00004 0.01002 0.00628 -0.09366 -0.00018 44 1PZ 0.06020 0.00003 -0.19453 -0.01281 -0.03546 45 1D 0 0.04760 0.00000 -0.09494 -0.00622 0.05449 46 1D+1 -0.16538 -0.00006 0.22222 0.01462 -0.06240 47 1D-1 -0.00004 -0.03085 -0.00261 0.04137 -0.00005 48 1D+2 0.05540 0.00001 -0.12005 -0.00788 0.06334 49 1D-2 0.00007 -0.03308 -0.00316 0.04691 0.00003 50 18 O 1S -0.02187 0.00000 0.00919 0.00060 0.03315 51 1PX -0.27473 -0.00009 0.40161 0.02640 -0.12610 52 1PY 0.00014 -0.13780 -0.01079 0.16317 0.00008 53 1PZ -0.14446 -0.00004 -0.01093 -0.00068 0.12539 54 19 O 1S -0.02697 -0.00001 0.01058 0.00069 0.03773 55 1PX -0.22251 -0.00010 0.02856 0.00188 0.09734 56 1PY 0.00015 -0.13887 -0.01064 0.15860 0.00020 57 1PZ -0.26965 -0.00018 0.38820 0.02561 -0.16575 31 32 33 34 35 V V V V V Eigenvalues -- -0.01559 0.01625 0.02778 0.04674 0.08205 1 1 C 1S 0.01388 -0.00151 -0.03691 0.02089 0.04603 2 1PX -0.13834 -0.11347 0.12091 -0.01083 -0.14607 3 1PY 0.00987 0.02564 0.01103 0.01835 -0.00895 4 1PZ -0.29241 -0.27448 0.29224 -0.09770 -0.36836 5 2 C 1S -0.01388 -0.00153 0.03693 0.02087 -0.04602 6 1PX 0.13834 -0.11338 -0.12095 -0.01079 0.14606 7 1PY 0.00979 -0.02557 0.01107 -0.01834 -0.00904 8 1PZ 0.29241 -0.27430 -0.29243 -0.09761 0.36837 9 3 C 1S 0.00579 0.01216 0.00132 0.00655 0.00217 10 1PX 0.01771 0.23080 -0.07657 0.04286 -0.16713 11 1PY 0.00425 0.01297 -0.00098 0.00364 -0.00293 12 1PZ 0.01721 0.42831 -0.15879 0.06125 -0.33691 13 4 C 1S 0.00046 0.00112 -0.00228 0.00273 -0.00481 14 1PX -0.09265 -0.12892 0.17130 -0.01239 0.16544 15 1PY 0.00204 -0.00375 -0.00096 -0.00227 -0.00075 16 1PZ -0.18831 -0.27254 0.35480 -0.03476 0.34874 17 5 C 1S -0.00046 0.00112 0.00229 0.00273 0.00481 18 1PX 0.09273 -0.12885 -0.17136 -0.01225 -0.16545 19 1PY 0.00198 0.00384 -0.00085 0.00228 -0.00065 20 1PZ 0.18847 -0.27237 -0.35490 -0.03447 -0.34873 21 6 C 1S -0.00578 0.01215 -0.00131 0.00655 -0.00217 22 1PX -0.01781 0.23078 0.07669 0.04278 0.16712 23 1PY 0.00426 -0.01309 -0.00103 -0.00366 -0.00302 24 1PZ -0.01743 0.42825 0.15897 0.06106 0.33690 25 7 C 1S -0.01959 0.01422 -0.04161 0.03929 0.01331 26 1PX 0.01027 0.11350 -0.17550 0.13022 0.12941 27 1PY 0.00000 -0.06189 0.09799 -0.07672 -0.06375 28 1PZ 0.02718 0.15833 -0.23366 0.16137 0.14320 29 8 C 1S 0.01964 0.01420 0.04165 0.03925 -0.01330 30 1PX -0.01013 0.11342 0.17568 0.13009 -0.12940 31 1PY 0.00010 0.06183 0.09805 0.07663 -0.06371 32 1PZ -0.02700 0.15822 0.23389 0.16123 -0.14318 33 9 H 1S -0.00001 -0.00500 0.00343 -0.00286 -0.00644 34 10 H 1S 0.00128 0.00439 0.00142 0.00206 0.00115 35 11 H 1S -0.00127 0.00439 -0.00142 0.00207 -0.00115 36 12 H 1S 0.00001 -0.00500 -0.00344 -0.00286 0.00644 37 13 H 1S -0.05317 -0.03367 0.02459 0.01908 -0.04235 38 14 H 1S 0.05319 -0.03364 -0.02458 0.01908 0.04235 39 15 H 1S -0.00106 0.00794 0.02050 -0.01285 -0.02488 40 16 H 1S 0.00104 0.00794 -0.02051 -0.01285 0.02487 41 17 S 1S -0.00008 -0.10420 0.00000 0.11252 0.00001 42 1PX 0.00004 -0.10450 0.00015 0.55377 0.00010 43 1PY 0.66981 0.00004 0.40233 -0.00032 -0.09886 44 1PZ 0.00028 -0.12908 0.00031 0.46787 -0.00003 45 1D 0 -0.00003 0.04580 -0.00004 -0.08761 0.00001 46 1D+1 -0.00006 -0.02790 -0.00001 0.06160 0.00002 47 1D-1 -0.05781 -0.00006 -0.01025 0.00014 -0.00809 48 1D+2 -0.00002 0.04056 -0.00005 -0.15222 -0.00003 49 1D-2 -0.05857 0.00000 -0.01472 0.00001 -0.00334 50 18 O 1S 0.00002 0.02733 -0.00001 -0.10845 -0.00003 51 1PX -0.00009 -0.05010 -0.00002 0.11583 0.00004 52 1PY -0.34263 -0.00003 -0.18033 0.00016 0.03692 53 1PZ -0.00010 0.11558 -0.00015 -0.34715 -0.00002 54 19 O 1S 0.00002 0.04128 -0.00002 -0.09873 0.00000 55 1PX 0.00002 0.09635 -0.00009 -0.34134 -0.00004 56 1PY -0.34598 0.00006 -0.18339 -0.00001 0.03900 57 1PZ -0.00023 -0.09848 -0.00007 0.13602 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13406 0.14856 0.15966 1 1 C 1S -0.01910 -0.08174 -0.11462 -0.39534 -0.19893 2 1PX -0.00504 -0.07305 0.38785 0.14481 0.19352 3 1PY -0.00451 0.52265 -0.09115 0.25591 -0.12889 4 1PZ -0.02940 0.03283 -0.15505 -0.09887 -0.09966 5 2 C 1S -0.01911 0.08185 -0.11442 0.39550 0.19898 6 1PX -0.00502 0.07290 0.38785 -0.14487 -0.19356 7 1PY 0.00449 0.52260 0.09148 0.25575 -0.12897 8 1PZ -0.02933 -0.03264 -0.15499 0.09897 0.09965 9 3 C 1S 0.01176 0.08324 0.15393 -0.12644 -0.13913 10 1PX 0.02287 0.08222 0.34109 -0.16260 -0.31659 11 1PY 0.00962 0.18502 0.13225 -0.12822 -0.00494 12 1PZ 0.00394 -0.05068 -0.18529 0.07700 0.15716 13 4 C 1S -0.00198 0.05730 0.01029 -0.17810 0.15407 14 1PX -0.00160 -0.02050 0.12741 -0.03422 -0.11135 15 1PY -0.00008 0.25596 -0.02781 -0.35109 0.41067 16 1PZ -0.00722 0.01751 -0.05439 0.01786 0.05249 17 5 C 1S -0.00198 -0.05729 0.01029 0.17812 -0.15405 18 1PX -0.00162 0.02045 0.12742 0.03420 0.11130 19 1PY 0.00008 0.25596 0.02790 -0.35108 0.41069 20 1PZ -0.00725 -0.01741 -0.05441 -0.01796 -0.05234 21 6 C 1S 0.01176 -0.08332 0.15396 0.12637 0.13911 22 1PX 0.02290 -0.08237 0.34115 0.16248 0.31653 23 1PY -0.00962 0.18508 -0.13215 -0.12811 -0.00483 24 1PZ 0.00397 0.05082 -0.18535 -0.07698 -0.15714 25 7 C 1S 0.01707 -0.03400 -0.08901 0.07883 0.04560 26 1PX 0.03085 0.09039 0.15595 -0.01989 -0.00837 27 1PY -0.01363 0.10454 0.05632 0.00244 -0.05250 28 1PZ -0.00658 0.05426 -0.11305 0.03092 -0.04322 29 8 C 1S 0.01705 0.03400 -0.08905 -0.07888 -0.04558 30 1PX 0.03080 -0.09042 0.15593 0.01995 0.00838 31 1PY 0.01360 0.10450 -0.05630 0.00235 -0.05251 32 1PZ -0.00663 -0.05419 -0.11308 -0.03090 0.04320 33 9 H 1S 0.00008 0.18489 -0.00204 -0.03177 0.14753 34 10 H 1S 0.00613 0.07824 0.15393 -0.07877 -0.05770 35 11 H 1S 0.00613 -0.07831 0.15393 0.07869 0.05765 36 12 H 1S 0.00009 -0.18490 -0.00213 0.03174 -0.14756 37 13 H 1S -0.00240 0.08002 -0.13069 -0.03380 -0.10496 38 14 H 1S -0.00240 -0.07993 -0.13066 0.03387 0.10495 39 15 H 1S -0.00493 0.15410 0.04801 0.10116 -0.04121 40 16 H 1S -0.00491 -0.15416 0.04793 -0.10124 0.04120 41 17 S 1S -0.00216 0.00000 0.00288 0.00000 0.00000 42 1PX -0.49648 -0.00001 0.01438 -0.00001 0.00000 43 1PY -0.00023 -0.01028 0.00000 -0.00649 0.00182 44 1PZ 0.57209 0.00002 -0.03019 0.00000 0.00000 45 1D 0 -0.29058 -0.00001 0.01227 0.00000 0.00000 46 1D+1 -0.03683 0.00000 0.00268 0.00000 0.00000 47 1D-1 0.00018 -0.00270 -0.00001 -0.00308 -0.00046 48 1D+2 0.16402 0.00000 -0.00192 0.00000 0.00000 49 1D-2 -0.00003 0.00135 0.00000 -0.00240 -0.00191 50 18 O 1S 0.17990 0.00000 -0.00640 0.00000 0.00000 51 1PX -0.34481 -0.00001 0.01373 0.00000 0.00000 52 1PY 0.00007 0.00150 0.00000 0.00288 0.00097 53 1PZ -0.03850 0.00000 0.00096 0.00000 0.00000 54 19 O 1S -0.18065 -0.00001 0.00799 0.00000 0.00000 55 1PX 0.07634 0.00000 0.00047 0.00000 0.00000 56 1PY -0.00017 0.00356 0.00001 0.00154 -0.00078 57 1PZ 0.33919 0.00001 -0.01153 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S 0.31552 0.27514 -0.10425 -0.07058 -0.08008 2 1PX 0.11625 0.34570 -0.15943 0.10588 -0.15539 3 1PY 0.21888 0.05414 -0.08096 -0.06860 -0.08392 4 1PZ -0.02557 -0.09476 0.05139 -0.07892 0.04226 5 2 C 1S 0.31573 -0.27477 -0.10405 -0.07048 0.08022 6 1PX 0.11681 -0.34561 -0.15932 0.10608 0.15519 7 1PY -0.21913 0.05387 0.08092 0.06815 -0.08407 8 1PZ -0.02578 0.09475 0.05140 -0.07885 -0.04212 9 3 C 1S -0.17034 0.11241 -0.26935 0.11855 0.24095 10 1PX 0.00638 -0.12141 0.17260 -0.02307 -0.22646 11 1PY -0.22451 0.02952 -0.12061 0.19766 0.13330 12 1PZ -0.00442 0.07732 -0.07875 0.01281 0.10432 13 4 C 1S 0.15755 -0.20284 0.04225 -0.12013 -0.39759 14 1PX 0.12787 -0.11901 0.35367 -0.08615 -0.09491 15 1PY -0.09338 -0.02642 -0.03831 0.07305 0.09674 16 1PZ -0.06105 0.04746 -0.17199 0.04039 0.04419 17 5 C 1S 0.15725 0.20310 0.04215 -0.11944 0.39785 18 1PX 0.12769 0.11937 0.35364 -0.08582 0.09504 19 1PY 0.09351 -0.02624 0.03840 -0.07277 0.09692 20 1PZ -0.06096 -0.04765 -0.17199 0.04020 -0.04422 21 6 C 1S -0.17026 -0.11277 -0.26928 0.11803 -0.24119 22 1PX 0.00617 0.12154 0.17260 -0.02247 0.22649 23 1PY 0.22448 0.02993 0.12060 -0.19753 0.13372 24 1PZ -0.00422 -0.07738 -0.07870 0.01249 -0.10431 25 7 C 1S -0.19994 -0.20498 0.04024 -0.06918 0.00443 26 1PX 0.22126 0.31297 -0.19139 -0.15885 -0.17207 27 1PY 0.26105 0.18549 -0.05498 0.28366 -0.06679 28 1PZ 0.00745 -0.11717 0.11062 0.24074 0.09907 29 8 C 1S -0.20021 0.20479 0.04017 -0.06913 -0.00444 30 1PX 0.22172 -0.31274 -0.19119 -0.15825 0.17237 31 1PY -0.26131 0.18511 0.05491 -0.28330 -0.06603 32 1PZ 0.00724 0.11724 0.11051 0.24007 -0.09960 33 9 H 1S -0.09700 -0.06960 0.09160 0.09916 -0.05855 34 10 H 1S -0.04701 0.04621 0.30179 0.04217 0.26633 35 11 H 1S -0.04697 -0.04613 0.30184 0.04180 -0.26648 36 12 H 1S -0.09703 0.06950 0.09157 0.09943 0.05836 37 13 H 1S 0.12322 -0.06941 0.14357 0.37795 0.15475 38 14 H 1S 0.12310 0.06957 0.14343 0.37698 -0.15548 39 15 H 1S -0.14053 0.02166 0.00208 -0.26045 -0.03929 40 16 H 1S -0.14047 -0.02192 0.00206 -0.26090 0.04009 41 17 S 1S 0.00783 0.00000 -0.00387 0.00289 0.00000 42 1PX -0.04014 -0.00003 0.00359 -0.01737 0.00002 43 1PY -0.00001 0.01345 0.00000 0.00000 -0.00171 44 1PZ -0.01009 -0.00001 0.00861 -0.00379 0.00001 45 1D 0 -0.00641 0.00000 -0.00068 -0.00454 0.00000 46 1D+1 -0.01542 -0.00001 0.00240 -0.01282 0.00002 47 1D-1 0.00000 0.00384 0.00000 0.00001 -0.00022 48 1D+2 0.00087 0.00000 0.00185 0.00237 0.00000 49 1D-2 -0.00001 0.00899 0.00000 0.00000 -0.00265 50 18 O 1S 0.00597 0.00000 -0.00008 0.00071 0.00000 51 1PX -0.00074 0.00000 -0.00131 0.00510 -0.00001 52 1PY 0.00000 -0.00694 0.00000 -0.00001 -0.00007 53 1PZ 0.01419 0.00001 0.00003 0.01052 -0.00001 54 19 O 1S -0.00148 0.00000 -0.00145 -0.00100 0.00000 55 1PX 0.01284 0.00001 -0.00125 0.00737 -0.00001 56 1PY 0.00000 -0.00443 0.00000 0.00000 -0.00034 57 1PZ 0.00985 0.00000 0.00031 0.00510 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03503 0.12521 0.04653 0.01203 0.10106 2 1PX -0.05231 0.00718 0.06692 -0.03422 0.02917 3 1PY 0.14208 0.12581 0.08070 0.08565 0.08283 4 1PZ 0.07368 0.01478 -0.02621 0.02001 -0.00284 5 2 C 1S 0.03500 0.12521 0.04647 -0.01188 0.10049 6 1PX 0.05246 0.00725 0.06672 0.03420 0.02854 7 1PY 0.14212 -0.12590 -0.08048 0.08558 -0.08410 8 1PZ -0.07377 0.01474 -0.02614 -0.01997 -0.00247 9 3 C 1S -0.01536 -0.21949 -0.09680 0.10872 0.17237 10 1PX 0.03858 -0.13510 -0.00456 -0.01402 -0.20307 11 1PY 0.09077 0.28287 0.14848 0.11794 -0.09898 12 1PZ -0.01044 0.06284 -0.00163 0.00698 0.09844 13 4 C 1S -0.10948 -0.13538 0.04516 0.07811 -0.30814 14 1PX 0.08388 0.04257 -0.04711 -0.32610 0.08517 15 1PY -0.03295 0.06842 -0.04914 -0.10373 0.24673 16 1PZ -0.04403 -0.02112 0.02399 0.15793 -0.04275 17 5 C 1S 0.10920 -0.13540 0.04484 -0.07868 -0.30721 18 1PX -0.08394 0.04258 -0.04684 0.32628 0.08409 19 1PY -0.03314 -0.06827 0.04904 -0.10414 -0.24800 20 1PZ 0.04405 -0.02115 0.02387 -0.15806 -0.04230 21 6 C 1S 0.01540 -0.21964 -0.09682 -0.10839 0.17479 22 1PX -0.03871 -0.13505 -0.00462 0.01366 -0.20309 23 1PY 0.09033 -0.28306 -0.14857 0.11818 0.10119 24 1PZ 0.01053 0.06275 -0.00165 -0.00677 0.09850 25 7 C 1S 0.01082 0.07103 -0.37447 -0.21575 -0.13672 26 1PX 0.12400 0.16915 -0.05383 -0.06338 0.04472 27 1PY -0.32326 0.05435 -0.18508 -0.15561 -0.04430 28 1PZ -0.23192 -0.10049 0.03634 0.03097 -0.02166 29 8 C 1S -0.01101 0.07086 -0.37396 0.21604 -0.13645 30 1PX -0.12423 0.16918 -0.05382 0.06360 0.04491 31 1PY -0.32377 -0.05415 0.18494 -0.15580 0.04509 32 1PZ 0.23227 -0.10056 0.03629 -0.03112 -0.02209 33 9 H 1S 0.09867 0.42351 0.18716 0.03830 -0.20750 34 10 H 1S 0.14502 0.15611 -0.09338 -0.36911 0.37261 35 11 H 1S -0.14479 0.15607 -0.09288 0.36984 0.37161 36 12 H 1S -0.09829 0.42376 0.18722 -0.03872 -0.21104 37 13 H 1S -0.34925 -0.17792 0.23302 0.16693 0.03727 38 14 H 1S 0.34992 -0.17792 0.23265 -0.16724 0.03647 39 15 H 1S -0.33380 -0.10093 0.41301 -0.27383 0.13922 40 16 H 1S 0.33340 -0.10122 0.41343 0.27347 0.13878 41 17 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 42 1PX -0.00001 -0.00198 -0.00992 0.00000 -0.00625 43 1PY -0.00315 0.00000 0.00000 0.00606 0.00001 44 1PZ 0.00000 -0.00790 0.01472 -0.00001 0.00280 45 1D 0 -0.00001 -0.00013 0.00086 0.00000 -0.00030 46 1D+1 -0.00001 -0.00437 0.00580 -0.00001 -0.00056 47 1D-1 -0.00974 0.00000 0.00001 -0.00027 0.00002 48 1D+2 0.00000 -0.00746 0.01509 -0.00001 0.00345 49 1D-2 -0.00667 0.00000 0.00000 0.00180 0.00002 50 18 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 51 1PX 0.00000 -0.00111 0.00051 0.00000 0.00059 52 1PY 0.00392 0.00000 -0.00001 -0.00520 -0.00001 53 1PZ 0.00001 -0.00054 0.00396 0.00000 0.00161 54 19 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 55 1PX 0.00001 0.00106 0.00113 0.00000 0.00074 56 1PY 0.00247 0.00000 -0.00001 -0.00335 -0.00001 57 1PZ 0.00001 -0.00203 0.00944 -0.00001 0.00413 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28953 0.29294 0.30122 1 1 C 1S 0.06909 -0.05591 0.00445 -0.00258 0.00107 2 1PX 0.06072 0.17477 0.00185 -0.00493 -0.00484 3 1PY -0.14518 0.09908 0.00303 0.00071 0.00201 4 1PZ -0.03931 -0.08891 0.00173 -0.00151 -0.00397 5 2 C 1S -0.06981 0.05590 0.00444 0.00259 0.00107 6 1PX -0.06092 -0.17481 0.00184 0.00492 -0.00485 7 1PY -0.14461 0.09908 -0.00303 0.00070 -0.00201 8 1PZ 0.03929 0.08895 0.00172 0.00151 -0.00398 9 3 C 1S -0.28052 -0.11718 -0.00123 0.00084 -0.00123 10 1PX -0.00096 0.02593 -0.00206 -0.00037 -0.00068 11 1PY 0.31666 -0.19619 -0.00045 0.00023 -0.00060 12 1PZ -0.00256 -0.00949 0.00120 0.00021 0.00130 13 4 C 1S -0.10652 0.04536 -0.00048 -0.00030 -0.00005 14 1PX 0.06748 0.23718 -0.00002 -0.00046 0.00021 15 1PY -0.18619 0.07882 0.00046 0.00026 0.00007 16 1PZ -0.03277 -0.11556 -0.00047 0.00012 -0.00015 17 5 C 1S 0.10892 -0.04532 -0.00048 0.00030 -0.00005 18 1PX -0.06813 -0.23717 -0.00003 0.00046 0.00021 19 1PY -0.18426 0.07881 -0.00046 0.00025 -0.00007 20 1PZ 0.03305 0.11558 -0.00047 -0.00012 -0.00015 21 6 C 1S 0.27902 0.11715 -0.00123 -0.00084 -0.00122 22 1PX 0.00250 -0.02589 -0.00206 0.00037 -0.00068 23 1PY 0.31574 -0.19617 0.00045 0.00023 0.00060 24 1PZ 0.00190 0.00942 0.00120 -0.00020 0.00130 25 7 C 1S -0.06131 -0.32424 -0.00654 0.01679 0.00765 26 1PX -0.03685 -0.06565 -0.00594 0.02064 0.00852 27 1PY 0.06350 -0.07712 0.01967 -0.02104 0.00397 28 1PZ 0.05576 0.08732 -0.00884 0.02267 0.00772 29 8 C 1S 0.06236 0.32453 -0.00651 -0.01679 0.00767 30 1PX 0.03659 0.06576 -0.00591 -0.02064 0.00855 31 1PY 0.06316 -0.07723 -0.01964 -0.02107 -0.00395 32 1PZ -0.05564 -0.08741 -0.00881 -0.02268 0.00774 33 9 H 1S 0.45938 -0.07103 0.00022 -0.00060 0.00031 34 10 H 1S 0.05103 0.18904 0.00038 -0.00002 0.00013 35 11 H 1S -0.05393 -0.18908 0.00038 0.00002 0.00013 36 12 H 1S -0.45751 0.07105 0.00022 0.00060 0.00030 37 13 H 1S 0.11728 0.29375 0.00333 -0.00365 -0.00461 38 14 H 1S -0.11765 -0.29401 0.00333 0.00365 -0.00461 39 15 H 1S 0.00490 -0.25956 -0.00702 -0.00066 -0.00535 40 16 H 1S -0.00597 0.25926 -0.00702 0.00064 -0.00536 41 17 S 1S 0.00000 0.00000 -0.09609 -0.00003 0.10052 42 1PX 0.00002 0.00000 -0.00785 -0.00001 0.06094 43 1PY 0.00442 0.01174 -0.00001 0.03911 -0.00002 44 1PZ -0.00001 0.00000 -0.00186 0.00001 0.05300 45 1D 0 0.00000 0.00000 -0.02944 0.00053 0.47304 46 1D+1 0.00000 0.00000 0.93838 0.00068 -0.02377 47 1D-1 0.00487 0.00438 -0.00036 0.68756 -0.00082 48 1D+2 -0.00001 -0.00001 0.13116 0.00049 0.83172 49 1D-2 0.00383 0.00709 -0.00065 0.71478 -0.00007 50 18 O 1S 0.00000 0.00000 0.05796 0.00002 -0.06533 51 1PX 0.00000 0.00000 -0.20237 -0.00008 0.15791 52 1PY -0.00286 -0.00923 0.00006 -0.06882 -0.00001 53 1PZ -0.00001 0.00000 -0.04772 -0.00004 -0.06921 54 19 O 1S 0.00001 0.00000 0.05375 0.00002 -0.06400 55 1PX 0.00000 0.00000 -0.07972 -0.00002 -0.04717 56 1PY -0.00206 -0.00641 0.00013 -0.08158 -0.00007 57 1PZ -0.00002 -0.00001 -0.18696 -0.00010 0.16237 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S 0.00028 -0.00060 2 1PX -0.00108 0.00254 3 1PY 0.00240 -0.00130 4 1PZ -0.00321 0.00101 5 2 C 1S -0.00028 -0.00060 6 1PX 0.00109 0.00253 7 1PY 0.00240 0.00130 8 1PZ 0.00321 0.00101 9 3 C 1S 0.00024 0.00073 10 1PX -0.00003 0.00015 11 1PY 0.00005 0.00025 12 1PZ -0.00088 -0.00069 13 4 C 1S -0.00006 -0.00009 14 1PX -0.00013 -0.00027 15 1PY -0.00009 0.00003 16 1PZ -0.00011 -0.00007 17 5 C 1S 0.00006 -0.00009 18 1PX 0.00013 -0.00027 19 1PY -0.00009 -0.00003 20 1PZ 0.00011 -0.00007 21 6 C 1S -0.00024 0.00073 22 1PX 0.00003 0.00015 23 1PY 0.00005 -0.00024 24 1PZ 0.00088 -0.00069 25 7 C 1S -0.00144 0.00004 26 1PX 0.00467 -0.00154 27 1PY -0.00064 0.00146 28 1PZ -0.00249 0.00087 29 8 C 1S 0.00145 0.00004 30 1PX -0.00466 -0.00153 31 1PY -0.00064 -0.00145 32 1PZ 0.00250 0.00087 33 9 H 1S -0.00006 -0.00026 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S 0.00006 -0.00026 37 13 H 1S 0.00209 -0.00007 38 14 H 1S -0.00210 -0.00007 39 15 H 1S -0.00083 -0.00068 40 16 H 1S 0.00083 -0.00068 41 17 S 1S 0.00001 0.00307 42 1PX 0.00001 -0.14523 43 1PY -0.00017 -0.00006 44 1PZ 0.00000 0.16717 45 1D 0 0.00066 0.79012 46 1D+1 -0.00021 0.08632 47 1D-1 0.70431 -0.00047 48 1D+2 0.00026 -0.44851 49 1D-2 -0.67968 0.00008 50 18 O 1S -0.00001 0.09604 51 1PX 0.00003 -0.15991 52 1PY 0.14691 -0.00005 53 1PZ 0.00006 0.14827 54 19 O 1S 0.00000 -0.10004 55 1PX -0.00003 -0.12657 56 1PY -0.14246 -0.00008 57 1PZ -0.00006 0.18764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08972 2 1PX -0.01977 0.94270 3 1PY -0.00769 -0.00489 0.95307 4 1PZ -0.01252 -0.00565 -0.00076 0.96337 5 2 C 1S 0.28036 -0.01792 -0.47537 -0.03288 1.08974 6 1PX -0.01794 0.14525 0.01545 0.12169 -0.01975 7 1PY 0.47536 -0.01545 -0.64835 -0.03424 0.00769 8 1PZ -0.03275 0.12168 0.03398 0.37737 -0.01253 9 3 C 1S -0.01022 0.00392 0.01297 0.00530 0.27606 10 1PX -0.01528 0.00687 0.02295 0.00862 0.37499 11 1PY -0.01951 -0.00840 0.02446 0.01354 0.24099 12 1PZ 0.01030 -0.00368 -0.01376 -0.00095 -0.20257 13 4 C 1S -0.02513 0.01556 0.00495 -0.00908 -0.00201 14 1PX -0.00452 -0.02546 0.00578 -0.05900 -0.01730 15 1PY -0.01515 0.01941 -0.01572 -0.01171 0.00028 16 1PZ 0.01568 -0.05268 -0.01249 -0.11655 0.00981 17 5 C 1S -0.00201 0.00047 -0.00201 -0.00401 -0.02514 18 1PX -0.01730 0.01559 -0.01982 -0.00601 -0.00453 19 1PY -0.00028 0.00730 0.00565 -0.00396 0.01514 20 1PZ 0.00981 0.00240 0.00879 0.01455 0.01568 21 6 C 1S 0.27606 -0.36086 0.21712 0.20108 -0.01022 22 1PX 0.37500 -0.32142 0.27352 0.35497 -0.01528 23 1PY -0.24092 0.27869 -0.07530 -0.15617 0.01951 24 1PZ -0.20266 0.32410 -0.14077 0.17908 0.01030 25 7 C 1S 0.31227 0.42880 0.23841 -0.07961 -0.01354 26 1PX -0.43252 -0.24984 -0.35923 0.47736 0.00955 27 1PY -0.24952 -0.38283 -0.03785 -0.08147 0.02611 28 1PZ 0.10424 0.35217 0.01679 0.54616 0.00335 29 8 C 1S -0.01354 0.00170 0.01526 0.01057 0.31225 30 1PX 0.00956 0.00645 -0.02866 0.00536 -0.43251 31 1PY -0.02612 0.01953 0.02544 0.01094 0.24950 32 1PZ 0.00333 0.00391 -0.00789 -0.00251 0.10428 33 9 H 1S 0.04038 -0.00109 -0.05943 -0.00653 -0.01544 34 10 H 1S 0.00624 -0.00530 -0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05560 0.03310 0.03255 0.00624 36 12 H 1S -0.01544 0.02231 -0.00120 -0.01322 0.04039 37 13 H 1S -0.00778 -0.02188 -0.01198 -0.02798 -0.01353 38 14 H 1S -0.01353 0.01204 0.01501 0.03084 -0.00778 39 15 H 1S 0.05027 -0.00450 -0.06752 -0.01675 -0.00524 40 16 H 1S -0.00523 -0.01564 0.00999 -0.00211 0.05028 41 17 S 1S -0.01456 -0.07029 0.01806 -0.13250 -0.01456 42 1PX -0.01360 -0.01576 0.00383 0.00981 -0.01360 43 1PY 0.00699 0.04479 -0.01230 0.08883 -0.00699 44 1PZ 0.00207 0.00685 -0.00325 0.02893 0.00206 45 1D 0 0.00010 0.00922 -0.00177 0.01912 0.00011 46 1D+1 -0.00383 -0.01702 0.00490 -0.03723 -0.00383 47 1D-1 -0.00132 -0.01281 0.00405 -0.02437 0.00132 48 1D+2 0.01006 0.02868 -0.00692 0.03665 0.01006 49 1D-2 -0.00312 -0.01697 0.00287 -0.02683 0.00312 50 18 O 1S 0.00628 0.01371 -0.00272 0.01601 0.00628 51 1PX -0.01531 -0.04522 0.00949 -0.07093 -0.01531 52 1PY -0.00116 -0.03333 0.00950 -0.06988 0.00117 53 1PZ 0.00890 0.03396 -0.00856 0.04856 0.00890 54 19 O 1S 0.00028 0.00682 -0.00135 0.01032 0.00028 55 1PX 0.01238 0.02866 -0.00493 0.03412 0.01238 56 1PY -0.00417 -0.03520 0.00861 -0.06990 0.00418 57 1PZ -0.00415 -0.04193 0.01075 -0.07781 -0.00415 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00490 0.95304 8 1PZ -0.00568 0.00076 0.96330 9 3 C 1S -0.36086 -0.21720 0.20102 1.11069 10 1PX -0.32141 -0.27363 0.35489 0.00597 0.98471 11 1PY -0.27880 -0.07542 0.15611 -0.06962 -0.00554 12 1PZ 0.32400 0.14071 0.17919 0.00068 0.01957 13 4 C 1S 0.00047 0.00201 -0.00401 0.31333 -0.38430 14 1PX 0.01560 0.01982 -0.00599 0.39825 -0.17892 15 1PY -0.00730 0.00565 0.00396 -0.24788 0.29277 16 1PZ 0.00242 -0.00879 0.01458 -0.19381 0.51147 17 5 C 1S 0.01556 -0.00495 -0.00908 0.00185 0.00236 18 1PX -0.02546 -0.00576 -0.05900 -0.00824 0.00698 19 1PY -0.01939 -0.01573 0.01174 0.00487 -0.02141 20 1PZ -0.05269 0.01251 -0.11655 0.00070 -0.00658 21 6 C 1S 0.00392 -0.01297 0.00529 -0.02083 -0.00141 22 1PX 0.00686 -0.02295 0.00861 -0.00141 -0.07160 23 1PY 0.00840 0.02446 -0.01353 0.01449 0.00297 24 1PZ -0.00368 0.01376 -0.00097 0.00003 -0.10607 25 7 C 1S 0.00171 -0.01525 0.01057 0.01940 0.02804 26 1PX 0.00645 0.02865 0.00539 -0.03149 -0.02323 27 1PY -0.01954 0.02543 -0.01094 -0.01341 -0.02640 28 1PZ 0.00392 0.00790 -0.00248 -0.00477 0.01727 29 8 C 1S 0.42879 -0.23838 -0.07967 -0.01885 -0.01372 30 1PX -0.24988 0.35910 0.47744 0.02539 0.01823 31 1PY 0.38277 -0.03787 0.08137 0.01369 -0.00582 32 1PZ 0.35222 -0.01692 0.54617 -0.01008 -0.01440 33 9 H 1S 0.02231 0.00120 -0.01322 0.56942 0.01405 34 10 H 1S -0.05559 -0.03311 0.03254 -0.01937 0.01059 35 11 H 1S -0.00530 0.00059 0.00452 0.03965 -0.04223 36 12 H 1S -0.00109 0.05943 -0.00652 0.00815 0.00129 37 13 H 1S 0.01204 -0.01502 0.03083 0.00395 0.00382 38 14 H 1S -0.02190 0.01198 -0.02799 0.04777 0.06165 39 15 H 1S -0.01564 -0.00999 -0.00210 -0.01806 -0.01893 40 16 H 1S -0.00450 0.06753 -0.01673 -0.00635 -0.00952 41 17 S 1S -0.07027 -0.01803 -0.13248 0.00805 -0.00825 42 1PX -0.01577 -0.00384 0.00980 -0.00449 0.00374 43 1PY -0.04484 -0.01229 -0.08893 -0.00626 0.00790 44 1PZ 0.00682 0.00323 0.02888 -0.00561 0.00301 45 1D 0 0.00922 0.00176 0.01913 -0.00001 0.00237 46 1D+1 -0.01700 -0.00488 -0.03720 0.00254 -0.00371 47 1D-1 0.01278 0.00403 0.02432 0.00152 -0.00116 48 1D+2 0.02868 0.00691 0.03665 -0.00212 0.00149 49 1D-2 0.01699 0.00287 0.02687 0.00095 -0.00182 50 18 O 1S 0.01371 0.00272 0.01600 -0.00065 0.00002 51 1PX -0.04520 -0.00947 -0.07091 0.00505 -0.00538 52 1PY 0.03335 0.00949 0.06991 0.00415 -0.00357 53 1PZ 0.03398 0.00855 0.04859 0.00010 0.00291 54 19 O 1S 0.00681 0.00134 0.01031 0.00025 0.00017 55 1PX 0.02865 0.00492 0.03410 -0.00072 0.00114 56 1PY 0.03527 0.00861 0.07004 0.00341 -0.00461 57 1PZ -0.04188 -0.01072 -0.07772 0.00306 -0.00619 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00465 1.00486 13 4 C 1S 0.26718 0.18316 1.10810 14 1PX 0.29505 0.51104 -0.05935 1.03476 15 1PY -0.07349 -0.13774 -0.02675 0.03377 0.99098 16 1PZ -0.13717 0.63696 0.02842 -0.02423 -0.01698 17 5 C 1S -0.01294 -0.00130 0.26772 0.00946 0.47846 18 1PX 0.00656 -0.00220 0.00948 0.14205 0.00095 19 1PY 0.02069 0.00846 -0.47846 -0.00095 -0.67067 20 1PZ -0.00615 0.00740 -0.00532 0.11340 -0.00189 21 6 C 1S -0.01449 0.00003 0.00185 -0.00824 -0.00487 22 1PX -0.00294 -0.10608 0.00236 0.00698 0.02141 23 1PY 0.00792 0.00161 0.01294 -0.00656 0.02068 24 1PZ -0.00154 -0.23769 -0.00130 -0.00220 -0.00846 25 7 C 1S 0.01743 -0.00333 0.00420 -0.00092 0.00003 26 1PX -0.02681 0.05381 -0.00628 -0.00356 -0.00248 27 1PY -0.00882 -0.01539 -0.00513 0.00217 -0.00208 28 1PZ -0.00472 0.05287 0.00195 -0.00008 0.00038 29 8 C 1S 0.00698 0.00859 0.02301 0.01512 -0.01548 30 1PX 0.01517 -0.01723 -0.02772 -0.07457 0.02151 31 1PY -0.00520 0.00402 0.00829 -0.01710 -0.00612 32 1PZ -0.00827 -0.00630 0.00535 -0.06731 -0.00292 33 9 H 1S -0.79722 -0.00147 -0.01629 -0.01335 0.00331 34 10 H 1S -0.01372 -0.00318 0.57105 -0.63454 -0.37250 35 11 H 1S 0.02948 0.01965 -0.01936 -0.00214 -0.02298 36 12 H 1S 0.00306 0.00018 0.04777 0.00337 0.07319 37 13 H 1S 0.00413 -0.00420 -0.00222 -0.00726 -0.00271 38 14 H 1S 0.02704 -0.00877 -0.00635 -0.00436 0.00363 39 15 H 1S -0.01236 0.00136 0.00447 0.00692 -0.00098 40 16 H 1S -0.00739 0.00217 -0.00125 0.00192 0.00139 41 17 S 1S 0.00738 -0.04699 -0.00060 0.02920 -0.00068 42 1PX -0.00234 0.01881 -0.00044 -0.00750 0.00014 43 1PY -0.00273 0.03576 0.00094 0.01980 -0.00105 44 1PZ -0.00264 0.02128 0.00040 -0.00669 0.00000 45 1D 0 -0.00070 0.00643 -0.00010 -0.00505 0.00018 46 1D+1 0.00174 -0.01540 -0.00013 0.00881 -0.00006 47 1D-1 0.00053 -0.00606 -0.00027 -0.00453 0.00023 48 1D+2 -0.00228 0.01203 0.00054 -0.00685 0.00011 49 1D-2 0.00037 -0.00612 -0.00013 -0.00471 0.00014 50 18 O 1S -0.00074 0.00313 0.00032 -0.00221 0.00002 51 1PX 0.00416 -0.02902 -0.00099 0.01576 -0.00010 52 1PY 0.00212 -0.01980 -0.00061 -0.01445 0.00085 53 1PZ -0.00118 0.00899 0.00017 -0.00911 0.00023 54 19 O 1S -0.00025 0.00034 -0.00003 -0.00207 0.00006 55 1PX -0.00198 0.00865 0.00046 -0.00678 0.00018 56 1PY 0.00142 -0.01912 -0.00069 -0.01465 0.00058 57 1PZ 0.00321 -0.02508 -0.00010 0.01805 -0.00036 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S -0.00516 1.10810 18 1PX 0.11340 -0.05935 1.03477 19 1PY 0.00158 0.02673 -0.03376 0.99097 20 1PZ 0.31949 0.02843 -0.02423 0.01698 0.99169 21 6 C 1S 0.00070 0.31333 0.39824 0.24796 -0.19374 22 1PX -0.00657 -0.38428 -0.17887 -0.29293 0.51139 23 1PY 0.00616 -0.26725 -0.29521 -0.07360 0.13698 24 1PZ 0.00741 0.18309 0.51096 0.13755 0.63703 25 7 C 1S -0.00617 0.02301 0.01512 0.01549 -0.03753 26 1PX -0.00633 -0.02771 -0.07457 -0.02149 -0.07731 27 1PY 0.01044 -0.00829 0.01711 -0.00614 0.06652 28 1PZ -0.00554 0.00535 -0.06731 0.00296 -0.15300 29 8 C 1S -0.03754 0.00420 -0.00092 -0.00003 -0.00617 30 1PX -0.07730 -0.00628 -0.00356 0.00248 -0.00632 31 1PY -0.06650 0.00513 -0.00217 -0.00208 -0.01043 32 1PZ -0.15303 0.00195 -0.00008 -0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 0.00337 -0.07319 0.00014 34 10 H 1S 0.30805 -0.01936 -0.00214 0.02298 0.00107 35 11 H 1S 0.00106 0.57105 -0.63455 0.37237 0.30819 36 12 H 1S 0.00016 -0.01629 -0.01336 -0.00332 0.00676 37 13 H 1S -0.01307 -0.00635 -0.00437 -0.00363 0.01404 38 14 H 1S 0.01405 -0.00222 -0.00726 0.00272 -0.01307 39 15 H 1S 0.00052 -0.00125 0.00192 -0.00139 0.00724 40 16 H 1S 0.00724 0.00447 0.00692 0.00098 0.00053 41 17 S 1S 0.06318 -0.00060 0.02921 0.00066 0.06318 42 1PX -0.01381 -0.00044 -0.00750 -0.00014 -0.01382 43 1PY 0.03588 -0.00094 -0.01978 -0.00103 -0.03584 44 1PZ -0.01488 0.00040 -0.00670 0.00000 -0.01490 45 1D 0 -0.01028 -0.00010 -0.00504 -0.00018 -0.01028 46 1D+1 0.01870 -0.00013 0.00881 0.00006 0.01871 47 1D-1 -0.00839 0.00027 0.00454 0.00023 0.00842 48 1D+2 -0.01614 0.00054 -0.00685 -0.00011 -0.01613 49 1D-2 -0.00927 0.00013 0.00470 0.00014 0.00926 50 18 O 1S -0.00570 0.00032 -0.00221 -0.00002 -0.00570 51 1PX 0.03576 -0.00099 0.01577 0.00009 0.03577 52 1PY -0.02675 0.00061 0.01444 0.00084 0.02674 53 1PZ -0.02009 0.00017 -0.00910 -0.00022 -0.02008 54 19 O 1S -0.00436 -0.00003 -0.00207 -0.00006 -0.00437 55 1PX -0.01555 0.00046 -0.00678 -0.00017 -0.01556 56 1PY -0.02744 0.00069 0.01462 0.00058 0.02738 57 1PZ 0.03846 -0.00010 0.01807 0.00035 0.03849 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00596 0.98470 23 1PY 0.06963 0.00553 1.07192 24 1PZ 0.00070 0.01958 -0.00463 1.00484 25 7 C 1S -0.01885 -0.01371 -0.00698 0.00859 1.13337 26 1PX 0.02538 0.01823 -0.01516 -0.01722 0.05873 27 1PY -0.01369 0.00582 -0.00520 -0.00403 0.02238 28 1PZ -0.01009 -0.01440 0.00827 -0.00629 -0.00430 29 8 C 1S 0.01940 0.02804 -0.01743 -0.00334 -0.02740 30 1PX -0.03149 -0.02323 0.02680 0.05383 -0.02955 31 1PY 0.01341 0.02640 -0.00883 0.01538 -0.02999 32 1PZ -0.00476 0.01728 0.00471 0.05288 -0.03010 33 9 H 1S 0.00815 0.00129 -0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04222 -0.02949 0.01965 0.00506 35 11 H 1S -0.01937 0.01059 0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 0.01402 0.79723 -0.00123 -0.01044 37 13 H 1S 0.04778 0.06165 -0.02703 -0.00878 0.55581 38 14 H 1S 0.00395 0.00382 -0.00412 -0.00421 0.00247 39 15 H 1S -0.00635 -0.00951 0.00739 0.00217 0.01075 40 16 H 1S -0.01806 -0.01893 0.01236 0.00136 0.54793 41 17 S 1S 0.00805 -0.00825 -0.00737 -0.04699 0.01965 42 1PX -0.00449 0.00374 0.00233 0.01881 -0.04654 43 1PY 0.00626 -0.00790 -0.00273 -0.03578 0.07763 44 1PZ -0.00560 0.00301 0.00263 0.02126 -0.04709 45 1D 0 -0.00001 0.00237 0.00070 0.00643 0.00117 46 1D+1 0.00254 -0.00371 -0.00174 -0.01540 0.01412 47 1D-1 -0.00152 0.00115 0.00053 0.00604 -0.01849 48 1D+2 -0.00212 0.00150 0.00227 0.01203 0.00042 49 1D-2 -0.00095 0.00183 0.00037 0.00613 -0.01906 50 18 O 1S -0.00065 0.00002 0.00074 0.00313 0.00244 51 1PX 0.00504 -0.00538 -0.00415 -0.02902 0.01717 52 1PY -0.00415 0.00357 0.00212 0.01981 -0.03866 53 1PZ 0.00009 0.00292 0.00118 0.00900 0.02210 54 19 O 1S 0.00025 0.00017 0.00024 0.00034 0.00693 55 1PX -0.00072 0.00114 0.00198 0.00865 0.01724 56 1PY -0.00341 0.00462 0.00142 0.01915 -0.03521 57 1PZ 0.00306 -0.00619 -0.00320 -0.02505 0.00564 26 27 28 29 30 26 1PX 1.05871 27 1PY -0.03754 1.13170 28 1PZ -0.01733 0.03950 1.08880 29 8 C 1S -0.02955 0.02999 -0.03009 1.13338 30 1PX -0.10365 0.06579 -0.12682 0.05873 1.05873 31 1PY -0.06577 0.04659 -0.09633 -0.02238 0.03757 32 1PZ -0.12683 0.09638 -0.22580 -0.00429 -0.01728 33 9 H 1S 0.01042 0.00586 0.00196 -0.01043 0.01274 34 10 H 1S -0.00820 -0.00177 -0.00153 -0.00722 0.01058 35 11 H 1S 0.01057 0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01274 0.00553 0.00573 -0.00701 0.01042 37 13 H 1S 0.51506 -0.28453 -0.54331 0.00248 0.00428 38 14 H 1S 0.00428 -0.01405 0.00304 0.55583 0.51505 39 15 H 1S 0.01283 -0.00985 0.00981 0.54794 0.06035 40 16 H 1S 0.06035 0.78893 0.18966 0.01075 0.01283 41 17 S 1S 0.10289 -0.07515 0.17053 0.01966 0.10289 42 1PX -0.06863 0.07583 -0.12135 -0.04653 -0.06862 43 1PY 0.14766 -0.09164 0.17916 -0.07762 -0.14763 44 1PZ -0.09055 0.07772 -0.08653 -0.04712 -0.09061 45 1D 0 -0.00529 0.00126 -0.03472 0.00118 -0.00527 46 1D+1 0.04035 -0.03363 0.05678 0.01413 0.04037 47 1D-1 -0.03407 0.02358 -0.03140 0.01849 0.03409 48 1D+2 -0.01968 0.00085 -0.02286 0.00042 -0.01967 49 1D-2 -0.03010 0.02440 -0.04099 0.01905 0.03008 50 18 O 1S -0.00395 -0.00213 0.00408 0.00243 -0.00396 51 1PX 0.05709 -0.03395 0.06268 0.01718 0.05710 52 1PY -0.06330 0.03957 -0.07027 0.03866 0.06330 53 1PZ 0.00249 -0.01055 -0.02377 0.02212 0.00252 54 19 O 1S 0.00655 -0.00616 -0.00632 0.00692 0.00653 55 1PX 0.00912 -0.01472 0.00460 0.01723 0.00911 56 1PY -0.06273 0.03794 -0.07405 0.03522 0.06270 57 1PZ 0.04624 -0.03105 0.10265 0.00569 0.04632 31 32 33 34 35 31 1PY 1.13174 32 1PZ -0.03946 1.08884 33 9 H 1S -0.00554 0.00573 0.84451 34 10 H 1S -0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S 0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S -0.00586 0.00196 0.01121 -0.01292 -0.01430 37 13 H 1S 0.01405 0.00303 -0.00253 0.00078 0.01016 38 14 H 1S 0.28462 -0.54326 0.00342 0.01016 0.00078 39 15 H 1S -0.78895 0.18954 0.01782 -0.00398 -0.00033 40 16 H 1S 0.00985 0.00982 0.00889 -0.00033 -0.00398 41 17 S 1S 0.07513 0.17054 -0.00318 0.00226 0.00226 42 1PX -0.07581 -0.12136 -0.00050 -0.00054 -0.00054 43 1PY -0.09161 -0.17913 -0.00169 -0.00166 0.00167 44 1PZ -0.07775 -0.08664 0.00022 -0.00089 -0.00089 45 1D 0 -0.00124 -0.03470 0.00051 -0.00017 -0.00017 46 1D+1 0.03363 0.05681 -0.00086 0.00054 0.00054 47 1D-1 0.02358 0.03147 0.00043 0.00033 -0.00033 48 1D+2 -0.00084 -0.02285 0.00119 -0.00076 -0.00076 49 1D-2 0.02438 0.04096 0.00036 0.00019 -0.00019 50 18 O 1S 0.00213 0.00407 0.00048 -0.00029 -0.00029 51 1PX 0.03395 0.06271 -0.00175 0.00153 0.00153 52 1PY 0.03957 0.07027 0.00096 0.00112 -0.00112 53 1PZ 0.01057 -0.02373 0.00164 -0.00035 -0.00035 54 19 O 1S 0.00615 -0.00634 0.00039 -0.00005 -0.00005 55 1PX 0.01471 0.00460 0.00080 -0.00068 -0.00068 56 1PY 0.03791 0.07394 0.00075 0.00094 -0.00094 57 1PZ 0.03108 0.10274 -0.00214 0.00098 0.00097 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00342 0.82429 38 14 H 1S -0.00253 0.03621 0.82430 39 15 H 1S 0.00889 0.00040 0.01030 0.83411 40 16 H 1S 0.01782 0.01029 0.00040 0.00325 0.83412 41 17 S 1S -0.00318 -0.02239 -0.02238 0.00854 0.00854 42 1PX -0.00050 -0.00138 -0.00138 -0.00118 -0.00118 43 1PY 0.00169 0.03519 -0.03521 -0.00880 0.00880 44 1PZ 0.00022 -0.04015 -0.04016 0.00354 0.00354 45 1D 0 0.00051 0.02075 0.02075 -0.00542 -0.00542 46 1D+1 -0.00086 -0.00510 -0.00509 -0.00289 -0.00289 47 1D-1 -0.00043 -0.01399 0.01396 -0.00124 0.00124 48 1D+2 0.00119 0.00665 0.00665 -0.00529 -0.00529 49 1D-2 -0.00036 -0.00676 0.00677 -0.00040 0.00040 50 18 O 1S 0.00048 0.00335 0.00335 0.00022 0.00022 51 1PX -0.00175 -0.01415 -0.01414 -0.00224 -0.00224 52 1PY -0.00095 -0.01577 0.01579 0.00301 -0.00302 53 1PZ 0.00164 0.01425 0.01426 -0.00523 -0.00523 54 19 O 1S 0.00039 0.01324 0.01324 -0.00181 -0.00181 55 1PX 0.00080 0.01698 0.01697 -0.00365 -0.00365 56 1PY -0.00075 -0.01849 0.01855 0.00359 -0.00360 57 1PZ -0.00214 -0.03157 -0.03154 0.00287 0.00286 41 42 43 44 45 41 17 S 1S 1.80175 42 1PX -0.17363 0.81612 43 1PY 0.00012 -0.00005 0.75528 44 1PZ -0.15797 0.06321 -0.00005 0.80750 45 1D 0 -0.05172 -0.00859 -0.00002 0.11629 0.10738 46 1D+1 0.13558 -0.07299 0.00006 -0.05051 -0.06031 47 1D-1 0.00006 -0.00003 0.03015 -0.00009 -0.00003 48 1D+2 -0.06565 0.11428 0.00000 0.03133 -0.01230 49 1D-2 -0.00005 0.00001 0.03300 0.00004 0.00000 50 18 O 1S 0.07022 0.34376 0.00001 -0.12023 -0.00688 51 1PX -0.16750 -0.55710 0.00002 0.30107 -0.07068 52 1PY -0.00006 -0.00005 0.61741 0.00009 0.00001 53 1PZ 0.16503 0.42953 0.00007 0.36550 -0.27884 54 19 O 1S 0.07166 -0.08024 -0.00016 0.35348 0.09140 55 1PX 0.13803 0.44831 -0.00013 0.31121 0.20527 56 1PY 0.00008 -0.00007 0.62554 0.00059 0.00030 57 1PZ -0.19796 0.18989 0.00059 -0.63399 -0.21265 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00006 0.05506 48 1D+2 -0.08831 0.00000 0.06768 49 1D-2 -0.00006 -0.03294 0.00002 0.04650 50 18 O 1S -0.09597 -0.00002 0.08109 0.00003 1.87419 51 1PX 0.35673 0.00008 -0.18463 -0.00009 0.23527 52 1PY -0.00001 -0.15476 -0.00006 0.25324 0.00002 53 1PZ 0.12336 0.00007 0.14212 0.00002 -0.10826 54 19 O 1S -0.08082 -0.00008 0.02391 0.00003 0.04359 55 1PX 0.23501 -0.00009 -0.16335 -0.00009 -0.08600 56 1PY -0.00021 0.26991 0.00016 -0.12247 0.00005 57 1PZ 0.30863 0.00032 -0.09404 -0.00018 -0.06963 51 52 53 54 55 51 1PX 1.51520 52 1PY -0.00005 1.64442 53 1PZ 0.14692 -0.00002 1.63908 54 19 O 1S -0.07829 0.00005 -0.07544 1.87481 55 1PX 0.10800 0.00007 -0.25494 -0.07786 1.66815 56 1PY -0.00009 -0.27575 -0.00017 -0.00011 -0.00007 57 1PZ 0.08405 -0.00020 0.13342 0.24880 0.12498 56 57 56 1PY 1.63618 57 1PZ 0.00008 1.46477 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08972 2 1PX 0.00000 0.94270 3 1PY 0.00000 0.00000 0.95307 4 1PZ 0.00000 0.00000 0.00000 0.96337 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96330 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00000 1.00486 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03476 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99098 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99097 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99169 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98470 23 1PY 0.00000 0.00000 1.07192 24 1PZ 0.00000 0.00000 0.00000 1.00484 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13337 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05871 27 1PY 0.00000 1.13170 28 1PZ 0.00000 0.00000 1.08880 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13174 32 1PZ 0.00000 1.08884 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00000 0.82429 38 14 H 1S 0.00000 0.00000 0.82430 39 15 H 1S 0.00000 0.00000 0.00000 0.83411 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.80175 42 1PX 0.00000 0.81612 43 1PY 0.00000 0.00000 0.75528 44 1PZ 0.00000 0.00000 0.00000 0.80750 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10738 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00000 0.05506 48 1D+2 0.00000 0.00000 0.06768 49 1D-2 0.00000 0.00000 0.00000 0.04650 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87419 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51520 52 1PY 0.00000 1.64442 53 1PZ 0.00000 0.00000 1.63908 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66815 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.63618 57 1PZ 0.00000 1.46477 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94270 3 1PY 0.95307 4 1PZ 0.96337 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96330 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99098 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99169 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07192 24 1PZ 1.00484 25 7 C 1S 1.13337 26 1PX 1.05871 27 1PY 1.13170 28 1PZ 1.08880 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13174 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 H 1S 0.83411 40 16 H 1S 0.83412 41 17 S 1S 1.80175 42 1PX 0.81612 43 1PY 0.75528 44 1PZ 0.80750 45 1D 0 0.10738 46 1D+1 0.20228 47 1D-1 0.05506 48 1D+2 0.06768 49 1D-2 0.04650 50 18 O 1S 1.87419 51 1PX 1.51520 52 1PY 1.64442 53 1PZ 1.63908 54 19 O 1S 1.87481 55 1PX 1.66815 56 1PY 1.63618 57 1PZ 1.46477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948856 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412593 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834112 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672890 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643917 Mulliken charges: 1 1 C 0.051144 2 C 0.051257 3 C -0.172188 4 C -0.125500 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165878 17 S 1.340453 18 O -0.672890 19 O -0.643917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051144 2 C 0.051257 3 C -0.016698 4 C 0.024726 5 C 0.024696 6 C -0.016667 7 C -0.071006 8 C -0.071096 17 S 1.340453 18 O -0.672890 19 O -0.643917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106253381D+02 E-N=-6.035201028851D+02 KE=-3.434123792443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911277 2 O -1.109522 -1.101036 3 O -1.091789 -0.871256 4 O -1.031674 -1.024893 5 O -0.997331 -1.002864 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782184 -0.777061 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624417 12 O -0.619888 -0.575834 13 O -0.601198 -0.606865 14 O -0.554958 -0.472074 15 O -0.552545 -0.403011 16 O -0.541596 -0.426796 17 O -0.537174 -0.519989 18 O -0.532719 -0.426766 19 O -0.521925 -0.533831 20 O -0.512257 -0.481289 21 O -0.481916 -0.442146 22 O -0.466791 -0.448288 23 O -0.443620 -0.438849 24 O -0.435143 -0.269251 25 O -0.431659 -0.268668 26 O -0.415217 -0.381816 27 O -0.398899 -0.404877 28 O -0.329453 -0.289509 29 O -0.329427 -0.354764 30 V -0.054842 -0.293505 31 V -0.015586 -0.176838 32 V 0.016248 -0.263525 33 V 0.027783 -0.230581 34 V 0.046745 -0.097461 35 V 0.082053 -0.238586 36 V 0.102038 -0.037337 37 V 0.130771 -0.214230 38 V 0.134065 -0.206932 39 V 0.148561 -0.229269 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197584 43 V 0.183567 -0.207580 44 V 0.196616 -0.235349 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208172 -0.268419 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224932 53 V 0.289530 -0.077380 54 V 0.292935 -0.123733 55 V 0.301223 -0.085603 56 V 0.302107 -0.106763 57 V 0.337417 -0.036233 Total kinetic energy from orbitals=-3.434123792443D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.8069047329 ,0.7423547371,-0.4180720469|C,-0.7945261814,-0.7167457894,-0.462173916 |C,-1.9692870131,-1.4255518092,0.0290161611|C,-3.0563103477,-0.7586784 69,0.4866654569|C,-3.0685712816,0.6885882728,0.5304447757|C,-1.9932339 435,1.4002007767,0.1144660232|C,0.3481465865,1.4433051202,-0.669266589 9|C,0.3721244038,-1.3817066236,-0.7546135241|H,-1.9423370233,-2.514641 9573,-0.0029371189|H,-3.9438180246,-1.2848705113,0.836718317|H,-3.9646 670133,1.1775640543,0.9112314256|H,-1.9847319667,2.4895307932,0.148390 8852|H,1.0909339132,1.1507802148,-1.4053881905|H,1.109485227,-1.032846 5439,-1.4713642082|H,0.4823940994,-2.4399002432,-0.5469047864|H,0.4406 178582,2.4887637761,-0.3981146054|S,1.5965114709,-0.0022632406,0.73046 72524|O,2.9437582331,0.0232162935,0.264685794|O,1.121461736,-0.0472688 513,2.0720668952||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD =6.492e-009|RMSF=1.035e-005|Dipole=-1.216411,0.0158545,-0.8472006|PG=C 01 [X(C8H8O2S1)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:53:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8069047329,0.7423547371,-0.4180720469 C,0,-0.7945261814,-0.7167457894,-0.462173916 C,0,-1.9692870131,-1.4255518092,0.0290161611 C,0,-3.0563103477,-0.758678469,0.4866654569 C,0,-3.0685712816,0.6885882728,0.5304447757 C,0,-1.9932339435,1.4002007767,0.1144660232 C,0,0.3481465865,1.4433051202,-0.6692665899 C,0,0.3721244038,-1.3817066236,-0.7546135241 H,0,-1.9423370233,-2.5146419573,-0.0029371189 H,0,-3.9438180246,-1.2848705113,0.836718317 H,0,-3.9646670133,1.1775640543,0.9112314256 H,0,-1.9847319667,2.4895307932,0.1483908852 H,0,1.0909339132,1.1507802148,-1.4053881905 H,0,1.109485227,-1.0328465439,-1.4713642082 H,0,0.4823940994,-2.4399002432,-0.5469047864 H,0,0.4406178582,2.4887637761,-0.3981146054 S,0,1.5965114709,-0.0022632406,0.7304672524 O,0,2.9437582331,0.0232162935,0.264685794 O,0,1.121461736,-0.0472688513,2.0720668952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9781 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8122 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3831 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8172 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3788 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5938 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4379 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1547 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1915 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3567 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7787 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8566 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 113.3238 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1557 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 121.1917 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3533 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.7785 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8598 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 113.3219 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2811 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 107.1062 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 113.5998 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1047 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5764 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0021 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7338 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7379 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4551 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5285 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0213 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9623 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8376 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9568 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4475 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7844 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4212 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9306 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4526 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5312 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0198 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9639 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8422 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9489 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4443 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7792 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4297 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9343 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4921 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.801 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.534 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7163 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0017 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4911 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5348 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8022 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1719 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4035 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 153.6341 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -58.5326 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.8608 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 29.3698 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 177.2031 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 175.4581 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -81.3112 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 66.5221 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.3992 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6319 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.5666 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8663 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -29.3663 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -177.1678 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -175.4516 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 81.3157 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -66.4858 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806905 0.742355 -0.418072 2 6 0 -0.794526 -0.716746 -0.462174 3 6 0 -1.969287 -1.425552 0.029016 4 6 0 -3.056310 -0.758678 0.486665 5 6 0 -3.068571 0.688588 0.530445 6 6 0 -1.993234 1.400201 0.114466 7 6 0 0.348147 1.443305 -0.669267 8 6 0 0.372124 -1.381707 -0.754614 9 1 0 -1.942337 -2.514642 -0.002937 10 1 0 -3.943818 -1.284871 0.836718 11 1 0 -3.964667 1.177564 0.911231 12 1 0 -1.984732 2.489531 0.148391 13 1 0 1.090934 1.150780 -1.405388 14 1 0 1.109485 -1.032847 -1.471364 15 1 0 0.482394 -2.439900 -0.546905 16 1 0 0.440618 2.488764 -0.398115 17 16 0 1.596511 -0.002263 0.730467 18 8 0 2.943758 0.023216 0.264686 19 8 0 1.121462 -0.047269 2.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459819 0.000000 3 C 2.500168 1.457305 0.000000 4 C 2.851574 2.453105 1.354911 0.000000 5 C 2.453102 2.851585 2.435045 1.447981 0.000000 6 C 1.457304 2.500175 2.827146 2.435041 1.354910 7 C 1.374254 2.452429 3.753457 4.216069 3.699036 8 C 2.452551 1.374324 2.469454 3.699068 4.216145 9 H 3.474129 2.181925 1.089892 2.136365 3.437089 10 H 3.940097 3.453683 2.137977 1.089534 2.180459 11 H 3.453682 3.940107 3.396477 2.180459 1.089534 12 H 2.181921 3.474131 3.916933 3.437088 2.136368 13 H 2.177934 2.816428 4.249701 4.942220 4.611134 14 H 2.816614 2.177991 3.447346 4.611171 4.942341 15 H 3.435933 2.146384 2.715019 4.051815 4.853605 16 H 2.146312 3.435837 4.616487 4.853578 4.051822 17 S 2.765865 2.765852 3.902910 4.720207 4.720199 18 O 3.879535 3.879515 5.127620 6.054871 6.054870 19 O 3.246982 3.246781 3.953030 4.524752 4.524871 6 7 8 9 10 6 C 0.000000 7 C 2.469445 0.000000 8 C 3.753562 2.826402 0.000000 9 H 3.916933 4.621218 2.684267 0.000000 10 H 3.396474 5.303951 4.600986 2.494651 0.000000 11 H 2.137978 4.600973 5.304024 4.307889 2.463650 12 H 1.089891 2.684301 4.621328 5.006640 4.307890 13 H 3.447355 1.085900 2.711768 4.960133 6.025626 14 H 4.249876 2.711886 1.085880 3.696703 5.561172 15 H 4.616549 3.887451 1.084009 2.486123 4.779107 16 H 2.715022 1.084001 3.887457 5.555961 5.915100 17 S 3.902901 2.367982 2.368006 4.401520 5.687849 18 O 5.127626 3.102599 3.102592 5.512375 7.033990 19 O 3.953315 3.214768 3.214398 4.447520 5.358620 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561164 3.696783 0.000000 14 H 6.025753 4.960336 2.184702 0.000000 15 H 5.915113 5.556027 3.741698 1.796571 0.000000 16 H 4.779139 2.486160 1.796583 3.741789 4.931086 17 S 5.687827 4.401495 2.479314 2.479387 2.969008 18 O 7.033980 5.512372 2.737427 2.737462 3.575463 19 O 5.358774 4.447957 3.678172 3.677963 3.604456 16 17 18 19 16 H 0.000000 17 S 2.969007 0.000000 18 O 3.575464 1.425719 0.000000 19 O 3.605108 1.423934 2.567559 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 -0.656114 0.730035 -0.645119 2 6 0 -0.656064 -0.729784 -0.645317 3 6 0 -1.801659 -1.413559 -0.058972 4 6 0 -2.852893 -0.724075 0.446303 5 6 0 -2.852922 0.723905 0.446533 6 6 0 -1.801727 1.413587 -0.058550 7 6 0 0.485081 1.413343 -0.990573 8 6 0 0.485191 -1.413059 -0.990917 9 1 0 -1.783886 -2.503306 -0.059284 10 1 0 -3.719648 -1.231994 0.868011 11 1 0 -3.719685 1.231656 0.868428 12 1 0 -1.783993 2.503334 -0.058534 13 1 0 1.177447 1.092554 -1.763168 14 1 0 1.177549 -1.092148 -1.763441 15 1 0 0.601611 -2.465419 -0.758407 16 1 0 0.601469 2.465667 -0.757921 17 16 0 1.810823 0.000049 0.370436 18 8 0 3.125727 0.000140 -0.180657 19 8 0 1.422098 -0.000575 1.740282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053325 0.7010953 0.6546117 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239874922666 1.379566952708 -1.219097797267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239780870403 -1.379091805098 -1.219471825042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404641790936 -2.671239419674 -0.111440620172 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391185624115 -1.368303746409 0.843389821605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391242195426 1.367983104496 0.843824966729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404770277186 2.671291630724 -0.110643191189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916670624485 2.670831937121 -1.871911072398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916878877715 -2.670294450074 -1.872560968338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371056185671 -4.730562954109 -0.112029755251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029116272560 -2.328131123763 1.640303827652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029186408354 2.327492424472 1.641090447602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371258649807 4.730615067158 -0.110612724853 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 2.225051910035 2.064627480349 -3.331903777168 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 2.225244909030 -2.063860935501 -3.332419670643 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 H15 Shell 15 S 6 bf 39 - 39 1.136880891487 -4.658966962900 -1.433182338653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.136611187935 4.659435764557 -1.432263735400 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 S17 Shell 17 SPD 6 bf 41 - 49 3.421959611934 0.000091896703 0.700022241421 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 O18 Shell 18 SP 6 bf 50 - 53 5.906768065257 0.000263966503 -0.341391533582 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 O19 Shell 19 SP 6 bf 54 - 57 2.687375922011 -0.001087007788 3.288657281132 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 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 337.7106253381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\Cheletropic\chele_prod_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174570109E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41307 -0.05954 -0.25035 0.30064 2 1PX 0.02543 -0.02945 0.00345 -0.18558 -0.00031 3 1PY -0.01004 -0.06034 0.00579 0.02701 0.20441 4 1PZ 0.00349 0.03333 0.00417 0.06584 0.01902 5 2 C 1S 0.06066 0.41302 -0.05952 -0.25018 -0.30082 6 1PX 0.02543 -0.02947 0.00346 -0.18554 0.00023 7 1PY 0.01004 0.06036 -0.00581 -0.02714 0.20438 8 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 9 3 C 1S 0.01806 0.32673 -0.04894 0.17471 -0.38233 10 1PX 0.00965 0.01726 0.00023 -0.15218 -0.03738 11 1PY 0.00713 0.11651 -0.01662 0.06353 -0.00331 12 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01757 13 4 C 1S 0.00847 0.29618 -0.04776 0.38780 -0.17272 14 1PX 0.00569 0.09897 -0.01415 0.03798 -0.07633 15 1PY 0.00162 0.04479 -0.00722 0.06443 0.11991 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 0.03668 17 5 C 1S 0.00847 0.29618 -0.04776 0.38775 0.17288 18 1PX 0.00569 0.09898 -0.01415 0.03796 0.07633 19 1PY -0.00161 -0.04476 0.00722 -0.06445 0.11990 20 1PZ -0.00227 -0.04783 0.00737 -0.01981 -0.03665 21 6 C 1S 0.01806 0.32676 -0.04895 0.17457 0.38236 22 1PX 0.00965 0.01728 0.00022 -0.15221 0.03729 23 1PY -0.00713 -0.11650 0.01662 -0.06356 -0.00332 24 1PZ -0.00276 -0.00817 0.00172 0.06942 -0.01753 25 7 C 1S 0.06748 0.19940 -0.05041 -0.31651 0.30263 26 1PX 0.00850 -0.08854 -0.00023 0.05480 -0.09977 27 1PY -0.02723 -0.06520 0.01342 0.07968 0.00187 28 1PZ 0.01847 0.02933 0.00668 -0.00869 0.03427 29 8 C 1S 0.06749 0.19933 -0.05036 -0.31629 -0.30280 30 1PX 0.00851 -0.08852 -0.00023 0.05475 0.09980 31 1PY 0.02723 0.06518 -0.01342 -0.07967 0.00182 32 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 33 9 H 1S 0.00608 0.09960 -0.01536 0.04588 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01415 0.14413 -0.06971 35 11 H 1S 0.00150 0.08382 -0.01415 0.14411 0.06977 36 12 H 1S 0.00608 0.09961 -0.01537 0.04581 0.17474 37 13 H 1S 0.03844 0.06966 -0.03631 -0.14309 0.09380 38 14 H 1S 0.03844 0.06964 -0.03629 -0.14301 -0.09389 39 15 H 1S 0.02308 0.06506 -0.01684 -0.10624 -0.14080 40 16 H 1S 0.02308 0.06508 -0.01686 -0.10633 0.14075 41 17 S 1S 0.63389 -0.02777 -0.00744 -0.02251 0.00000 42 1PX 0.15144 -0.12071 -0.30231 0.09627 0.00002 43 1PY -0.00010 0.00000 -0.00014 -0.00003 0.04854 44 1PZ 0.14319 0.00134 0.36669 0.07496 0.00004 45 1D 0 0.04155 0.00556 0.07700 0.00422 0.00000 46 1D+1 -0.07305 0.01519 0.00933 -0.01605 -0.00001 47 1D-1 -0.00005 0.00000 -0.00004 0.00000 -0.00366 48 1D+2 0.05203 -0.01258 -0.04377 0.00717 0.00000 49 1D-2 0.00002 0.00000 0.00001 0.00001 -0.00448 50 18 O 1S 0.42850 -0.15825 -0.57018 0.08785 0.00001 51 1PX -0.22782 0.04860 0.17944 -0.00867 0.00000 52 1PY -0.00003 0.00001 0.00000 -0.00001 0.01147 53 1PZ 0.12377 -0.03187 -0.04360 0.03046 0.00001 54 19 O 1S 0.44564 0.02130 0.58786 0.06686 0.00005 55 1PX 0.09691 -0.01912 0.02872 0.02636 0.00001 56 1PY 0.00011 0.00000 0.00009 0.00000 0.01148 57 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19807 -0.20638 0.21135 -0.02950 2 1PX -0.15858 0.21369 -0.04185 -0.13356 -0.03358 3 1PY -0.08668 0.07075 0.31044 0.12603 -0.04753 4 1PZ 0.05865 -0.08260 0.03369 0.06275 0.05928 5 2 C 1S 0.13124 -0.19804 -0.20640 -0.21132 -0.02959 6 1PX 0.15857 0.21371 -0.04183 0.13357 -0.03352 7 1PY -0.08665 -0.07073 -0.31043 0.12605 0.04756 8 1PZ -0.05865 -0.08261 0.03360 -0.06274 0.05926 9 3 C 1S -0.28199 -0.18682 0.29078 -0.12660 0.03960 10 1PX 0.16706 -0.14966 -0.01808 -0.26165 -0.01092 11 1PY -0.01297 -0.01756 -0.19786 0.01171 0.01228 12 1PZ -0.07694 0.07984 0.01352 0.13103 0.01559 13 4 C 1S -0.28042 0.29486 -0.10218 0.24445 -0.03379 14 1PX -0.06407 -0.15314 0.10914 -0.06758 0.05675 15 1PY 0.18571 0.11616 -0.20262 -0.15083 -0.03128 16 1PZ 0.03186 0.07640 -0.05058 0.03384 -0.02281 17 5 C 1S 0.28033 0.29491 -0.10222 -0.24442 -0.03389 18 1PX 0.06409 -0.15313 0.10914 0.06755 0.05678 19 1PY 0.18575 -0.11616 0.20262 -0.15086 0.03122 20 1PZ -0.03181 0.07636 -0.05052 -0.03387 -0.02282 21 6 C 1S 0.28203 -0.18679 0.29079 0.12655 0.03966 22 1PX -0.16700 -0.14970 -0.01805 0.26166 -0.01081 23 1PY -0.01300 0.01752 0.19786 0.01175 -0.01228 24 1PZ 0.07692 0.07986 0.01356 -0.13104 0.01553 25 7 C 1S -0.35977 0.28077 0.16836 -0.24337 -0.08837 26 1PX 0.03076 0.10641 0.06143 -0.20058 0.06992 27 1PY -0.00316 0.01005 0.17415 -0.06883 -0.05501 28 1PZ -0.00223 -0.04934 -0.01179 0.08761 0.04783 29 8 C 1S 0.35980 0.28082 0.16838 0.24342 -0.08828 30 1PX -0.03078 0.10640 0.06143 0.20054 0.06998 31 1PY -0.00314 -0.01003 -0.17411 -0.06881 0.05497 32 1PZ 0.00223 -0.04933 -0.01184 -0.08763 0.04780 33 9 H 1S -0.11675 -0.07304 0.24977 -0.06686 0.00922 34 10 H 1S -0.13799 0.18815 -0.05354 0.19402 -0.03994 35 11 H 1S 0.13794 0.18817 -0.05356 -0.19399 -0.04002 36 12 H 1S 0.11676 -0.07303 0.24978 0.06683 0.00925 37 13 H 1S -0.14827 0.19271 0.08303 -0.20663 -0.02092 38 14 H 1S 0.14830 0.19273 0.08305 0.20665 -0.02085 39 15 H 1S 0.16442 0.13491 0.18088 0.15850 -0.06267 40 16 H 1S -0.16441 0.13489 0.18089 -0.15848 -0.06273 41 17 S 1S -0.00001 0.09480 0.00699 -0.00011 0.50448 42 1PX 0.00000 -0.08009 0.00408 0.00002 -0.06771 43 1PY -0.06997 0.00001 0.00000 -0.09163 0.00003 44 1PZ -0.00003 -0.07203 -0.00409 -0.00001 -0.05751 45 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 46 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 47 1D-1 0.00591 0.00000 0.00000 0.00685 0.00001 48 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 49 1D-2 0.00545 0.00000 0.00000 0.00141 0.00000 50 18 O 1S 0.00000 -0.12086 -0.02814 0.00010 -0.49636 51 1PX 0.00000 -0.02793 -0.00614 0.00005 -0.26850 52 1PY -0.02048 0.00000 0.00000 -0.04506 -0.00001 53 1PZ -0.00001 -0.02671 -0.00337 -0.00003 0.09325 54 19 O 1S -0.00003 -0.06139 0.00522 0.00008 -0.49784 55 1PX 0.00000 -0.01718 0.00462 -0.00001 0.05771 56 1PY -0.01825 0.00000 0.00000 -0.03524 0.00013 57 1PZ 0.00000 -0.02297 0.00206 0.00004 -0.28198 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 -0.03619 -0.20622 0.06033 0.03525 2 1PX -0.15953 0.11666 -0.15308 -0.21487 -0.01667 3 1PY -0.08587 -0.24196 -0.08108 -0.06327 -0.00550 4 1PZ 0.04432 -0.09977 0.06034 -0.19805 0.06006 5 2 C 1S -0.09118 -0.03620 0.20626 0.06030 -0.03531 6 1PX -0.15951 0.11665 0.15308 -0.21486 0.01696 7 1PY 0.08585 0.24199 -0.08106 0.06331 -0.00553 8 1PZ 0.04433 -0.09970 -0.06034 -0.19807 -0.05996 9 3 C 1S -0.01674 0.07896 -0.18145 0.00933 -0.01525 10 1PX -0.04765 -0.24751 -0.02732 0.03374 -0.01272 11 1PY 0.28504 -0.10195 0.21382 -0.04463 -0.11432 12 1PZ 0.00998 0.10538 0.01299 -0.17776 -0.01103 13 4 C 1S -0.03378 -0.02858 0.19132 -0.01653 -0.00964 14 1PX 0.29620 0.09769 -0.13517 -0.17977 -0.05593 15 1PY 0.14654 -0.28808 -0.08708 -0.01954 -0.00558 16 1PZ -0.15051 -0.05457 0.06541 -0.03371 0.02083 17 5 C 1S -0.03380 -0.02860 -0.19132 -0.01652 0.00966 18 1PX 0.29622 0.09770 0.13510 -0.17974 0.05619 19 1PY -0.14649 0.28809 -0.08706 0.01954 -0.00554 20 1PZ -0.15057 -0.05449 -0.06541 -0.03372 -0.02086 21 6 C 1S -0.01672 0.07898 0.18145 0.00933 0.01523 22 1PX -0.04762 -0.24750 0.02735 0.03374 0.01258 23 1PY -0.28503 0.10192 0.21386 0.04459 -0.11439 24 1PZ 0.00988 0.10541 -0.01294 -0.17774 0.01121 25 7 C 1S 0.08112 -0.04419 0.01269 -0.00108 -0.04273 26 1PX 0.23816 0.12635 0.26930 0.04891 0.05436 27 1PY 0.09852 -0.28292 0.21979 0.03980 -0.10458 28 1PZ -0.12291 -0.14878 -0.07479 -0.26595 0.07989 29 8 C 1S 0.08111 -0.04420 -0.01269 -0.00104 0.04278 30 1PX 0.23813 0.12634 -0.26930 0.04889 -0.05447 31 1PY -0.09845 0.28289 0.21979 -0.03983 -0.10452 32 1PZ -0.12291 -0.14869 0.07483 -0.26602 -0.07970 33 9 H 1S -0.19061 0.09613 -0.24196 0.03788 0.07541 34 10 H 1S -0.25357 0.00763 0.21500 0.09181 0.03382 35 11 H 1S -0.25359 0.00760 -0.21496 0.09179 -0.03395 36 12 H 1S -0.19060 0.09615 0.24199 0.03782 -0.07547 37 13 H 1S 0.18430 0.16306 0.11140 0.14587 -0.00842 38 14 H 1S 0.18429 0.16302 -0.11140 0.14590 0.00829 39 15 H 1S 0.09783 -0.20743 -0.16452 -0.00653 0.07720 40 16 H 1S 0.09787 -0.20747 0.16451 -0.00659 -0.07719 41 17 S 1S -0.02244 -0.01768 0.00000 -0.06095 0.00005 42 1PX -0.01031 -0.08505 -0.00001 0.34071 -0.00013 43 1PY 0.00000 -0.00001 0.07812 0.00026 0.57671 44 1PZ -0.05238 -0.11606 0.00001 0.06287 0.00022 45 1D 0 0.00614 0.00691 0.00000 -0.01579 0.00004 46 1D+1 -0.00178 -0.00397 0.00000 0.03654 0.00000 47 1D-1 0.00000 0.00000 -0.00011 0.00003 0.03166 48 1D+2 -0.00764 -0.00209 0.00000 0.01324 0.00002 49 1D-2 0.00000 0.00000 0.00735 0.00000 0.03647 50 18 O 1S -0.00107 0.04712 0.00001 -0.25080 0.00014 51 1PX -0.01099 0.00066 0.00000 -0.22709 0.00018 52 1PY 0.00000 0.00000 0.06702 0.00018 0.52591 53 1PZ -0.05000 -0.11841 0.00000 0.28909 0.00007 54 19 O 1S 0.07527 0.11330 0.00002 0.08089 -0.00003 55 1PX -0.02533 -0.09336 -0.00002 0.27964 -0.00011 56 1PY -0.00004 -0.00007 0.05238 0.00016 0.52313 57 1PZ 0.05542 0.07525 0.00003 0.23662 0.00013 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00997 -0.04518 -0.03335 -0.02224 -0.05424 2 1PX 0.14106 0.18392 0.21306 -0.08032 -0.03424 3 1PY 0.03848 0.01181 0.16583 0.02751 0.26641 4 1PZ -0.19184 -0.05698 -0.03127 0.10889 -0.14941 5 2 C 1S -0.00989 0.04517 -0.03334 0.02226 -0.05426 6 1PX 0.14093 -0.18396 0.21310 0.08035 -0.03422 7 1PY -0.03842 0.01180 -0.16583 0.02758 -0.26636 8 1PZ -0.19176 0.05714 -0.03133 -0.10887 -0.14948 9 3 C 1S -0.02031 0.05667 -0.01018 0.06308 0.04857 10 1PX -0.20069 -0.02368 -0.08503 -0.07426 0.08905 11 1PY 0.04817 0.44859 0.03080 -0.09148 -0.09198 12 1PZ 0.03040 -0.00957 0.08722 -0.00093 -0.17904 13 4 C 1S 0.02483 0.03353 0.03443 -0.05288 0.02398 14 1PX 0.15380 0.24584 0.18162 0.08162 -0.02155 15 1PY -0.04241 0.02374 0.07913 0.01501 0.33748 16 1PZ -0.12622 -0.12667 -0.04854 -0.05499 -0.11565 17 5 C 1S 0.02478 -0.03354 0.03442 0.05288 0.02399 18 1PX 0.15363 -0.24589 0.18170 -0.08161 -0.02158 19 1PY 0.04247 0.02365 -0.07912 0.01508 -0.33744 20 1PZ -0.12613 0.12677 -0.04861 0.05501 -0.11575 21 6 C 1S -0.02034 -0.05666 -0.01015 -0.06309 0.04855 22 1PX -0.20070 0.02378 -0.08505 0.07422 0.08906 23 1PY -0.04779 0.44861 -0.03090 -0.09150 0.09204 24 1PZ 0.03039 0.00973 0.08721 0.00094 -0.17903 25 7 C 1S 0.05296 -0.02352 0.01195 -0.03742 -0.03082 26 1PX -0.18516 -0.12692 -0.20306 -0.07021 -0.06656 27 1PY -0.01370 -0.05512 -0.09450 0.42030 -0.23913 28 1PZ -0.05417 0.10506 0.11681 0.28132 -0.17069 29 8 C 1S 0.05296 0.02349 0.01195 0.03741 -0.03082 30 1PX -0.18504 0.12704 -0.20310 0.07021 -0.06655 31 1PY 0.01376 -0.05510 0.09448 0.42039 0.23920 32 1PZ -0.05419 -0.10500 0.11685 -0.28124 -0.17067 33 9 H 1S -0.04914 -0.29411 -0.03140 0.09094 0.09254 34 10 H 1S -0.09849 -0.16702 -0.12987 -0.09923 -0.12599 35 11 H 1S -0.09839 0.16705 -0.12993 0.09925 -0.12596 36 12 H 1S -0.04886 0.29413 -0.03144 -0.09096 0.09254 37 13 H 1S -0.04729 -0.10694 -0.12570 -0.26477 0.10452 38 14 H 1S -0.04720 0.10695 -0.12573 0.26477 0.10455 39 15 H 1S -0.00567 0.03557 -0.06106 -0.31149 -0.21915 40 16 H 1S -0.00563 -0.03557 -0.06106 0.31146 -0.21913 41 17 S 1S -0.07985 0.00004 -0.00593 0.00001 0.03611 42 1PX 0.13677 -0.00003 0.19351 -0.00001 -0.12170 43 1PY -0.00016 0.11496 0.00002 0.03317 0.00002 44 1PZ 0.35748 -0.00011 -0.17309 0.00000 -0.03175 45 1D 0 0.01781 -0.00001 -0.05810 0.00000 0.03504 46 1D+1 0.07113 -0.00003 0.00338 0.00000 -0.03544 47 1D-1 -0.00001 0.01123 0.00003 0.01414 -0.00001 48 1D+2 -0.01187 0.00001 0.03435 0.00000 -0.00833 49 1D-2 -0.00003 0.00573 -0.00001 0.00166 0.00002 50 18 O 1S 0.08203 -0.00005 -0.23871 0.00000 0.06655 51 1PX 0.32920 -0.00016 -0.39112 -0.00001 0.04159 52 1PY -0.00016 0.10451 -0.00004 0.01939 0.00006 53 1PZ 0.29994 -0.00007 0.13832 0.00000 -0.18714 54 19 O 1S -0.23884 0.00012 0.22794 0.00001 -0.03848 55 1PX 0.35533 -0.00015 -0.00616 -0.00002 -0.10515 56 1PY 0.00010 0.12183 -0.00025 0.05750 0.00010 57 1PZ -0.23640 0.00019 0.42049 0.00004 -0.15288 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 0.06080 0.00373 0.00077 0.00922 2 1PX 0.06098 -0.29147 0.08223 -0.02091 0.02608 3 1PY -0.00747 0.03718 -0.33872 -0.00028 -0.05382 4 1PZ 0.22925 0.04415 -0.04629 0.00062 -0.01132 5 2 C 1S -0.02591 -0.06079 0.00374 -0.00076 0.00922 6 1PX 0.06100 0.29147 0.08224 0.02093 0.02607 7 1PY 0.00741 0.03719 0.33874 -0.00024 0.05382 8 1PZ 0.22920 -0.04418 -0.04622 -0.00063 -0.01136 9 3 C 1S 0.03688 0.00581 -0.01249 -0.00290 -0.00777 10 1PX 0.22165 -0.27668 -0.10204 -0.01603 -0.02184 11 1PY -0.09075 -0.03121 -0.30167 -0.00352 -0.04242 12 1PZ 0.23216 0.20650 -0.03782 0.01219 0.01330 13 4 C 1S -0.00306 -0.03519 0.01616 -0.00065 0.00416 14 1PX 0.11452 0.30845 -0.00338 0.01387 0.01276 15 1PY 0.16575 0.00002 0.31150 -0.00094 0.03731 16 1PZ 0.31092 -0.11394 -0.12530 -0.00540 -0.00470 17 5 C 1S -0.00305 0.03520 0.01617 0.00065 0.00416 18 1PX 0.11451 -0.30844 -0.00339 -0.01386 0.01276 19 1PY -0.16585 0.00002 -0.31146 -0.00098 -0.03731 20 1PZ 0.31089 0.11393 -0.12539 0.00540 -0.00468 21 6 C 1S 0.03688 -0.00582 -0.01250 0.00290 -0.00776 22 1PX 0.22170 0.27665 -0.10203 0.01601 -0.02181 23 1PY 0.09067 -0.03117 0.30166 -0.00347 0.04241 24 1PZ 0.23219 -0.20653 -0.03774 -0.01218 0.01334 25 7 C 1S 0.00538 -0.05499 -0.02254 0.00110 -0.00970 26 1PX 0.14530 0.17780 0.07006 0.01939 -0.01389 27 1PY -0.15565 0.02482 0.14071 -0.00677 0.03840 28 1PZ -0.03705 -0.21136 0.09792 -0.02694 0.04446 29 8 C 1S 0.00537 0.05500 -0.02253 -0.00110 -0.00969 30 1PX 0.14524 -0.17785 0.07006 -0.01941 -0.01392 31 1PY 0.15565 0.02477 -0.14071 -0.00682 -0.03843 32 1PZ -0.03703 0.21136 0.09788 0.02695 0.04442 33 9 H 1S 0.09294 0.02487 0.25315 0.00107 0.03283 34 10 H 1S -0.03904 -0.25912 -0.15414 -0.01148 -0.02335 35 11 H 1S -0.03901 0.25913 -0.15412 0.01146 -0.02334 36 12 H 1S 0.09292 -0.02489 0.25314 -0.00104 0.03283 37 13 H 1S 0.13338 0.16215 -0.08041 0.02150 -0.03909 38 14 H 1S 0.13335 -0.16217 -0.08039 -0.02153 -0.03909 39 15 H 1S -0.10406 0.03439 0.13353 0.00767 0.03321 40 16 H 1S -0.10405 -0.03437 0.13355 -0.00764 0.03320 41 17 S 1S -0.04488 0.00000 0.00817 0.00000 -0.00140 42 1PX 0.10894 0.00001 -0.00854 -0.00001 0.05767 43 1PY -0.00003 0.00719 0.00000 0.00352 0.00002 44 1PZ 0.10281 0.00000 0.00286 0.00001 -0.05930 45 1D 0 -0.01205 -0.00001 -0.03738 0.00010 0.16678 46 1D+1 0.09910 0.00000 0.00902 -0.00005 0.02139 47 1D-1 0.00001 -0.00735 0.00001 0.15292 -0.00008 48 1D+2 -0.01611 0.00000 0.01236 0.00005 -0.09581 49 1D-2 -0.00004 0.01768 0.00000 -0.13476 -0.00001 50 18 O 1S -0.00368 0.00000 -0.00151 0.00000 -0.00019 51 1PX 0.17224 0.00000 0.02576 -0.00009 -0.12484 52 1PY -0.00009 0.07665 0.00000 -0.68968 0.00024 53 1PZ 0.24061 0.00003 0.12170 -0.00024 -0.67309 54 19 O 1S -0.01530 0.00000 0.00788 0.00000 -0.00273 55 1PX 0.28569 -0.00001 -0.09010 -0.00001 0.67393 56 1PY -0.00003 -0.01624 -0.00007 0.69066 -0.00003 57 1PZ 0.10531 -0.00001 0.03724 0.00034 0.03317 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 -0.05484 1 1 C 1S 0.03434 0.00264 0.00028 -0.00332 -0.01026 2 1PX -0.05854 0.07367 -0.14278 -0.04876 -0.09477 3 1PY -0.06600 -0.02968 0.01459 0.03629 0.04234 4 1PZ -0.25367 0.30552 -0.28634 -0.16415 -0.21123 5 2 C 1S 0.03434 -0.00261 -0.00016 0.00332 -0.01026 6 1PX -0.05848 -0.07371 -0.14791 0.02968 -0.09483 7 1PY 0.06609 -0.02958 -0.01914 0.03403 -0.04229 8 1PZ -0.25342 -0.30574 -0.30532 0.12535 -0.21138 9 3 C 1S -0.01971 -0.02340 -0.00484 0.01404 0.01626 10 1PX 0.04177 -0.25352 0.00806 -0.13488 -0.09940 11 1PY -0.04531 -0.01553 0.00497 -0.00028 0.01066 12 1PZ 0.20301 -0.35517 0.02663 -0.34234 -0.25819 13 4 C 1S 0.00801 0.00256 0.00156 -0.00402 -0.00080 14 1PX 0.18948 -0.06957 0.09999 -0.13512 0.11323 15 1PY 0.03133 -0.00596 -0.00385 0.00317 -0.00024 16 1PZ 0.33518 -0.24882 0.19811 -0.24403 0.23671 17 5 C 1S 0.00801 -0.00256 0.00102 0.00418 -0.00079 18 1PX 0.18948 0.06969 0.08148 0.14702 0.11321 19 1PY -0.03142 -0.00604 0.00335 0.00356 0.00016 20 1PZ 0.33504 0.24900 0.16450 0.26781 0.23663 21 6 C 1S -0.01972 0.02338 -0.00296 -0.01455 0.01626 22 1PX 0.04162 0.25354 -0.00965 0.13479 -0.09941 23 1PY 0.04525 -0.01562 -0.00489 -0.00103 -0.01058 24 1PZ 0.20284 0.35525 -0.01837 0.34286 -0.25821 25 7 C 1S -0.02217 0.02708 -0.02847 -0.04853 0.05738 26 1PX -0.15808 0.22097 -0.02488 -0.25129 0.24847 27 1PY 0.14385 -0.15083 0.03911 0.16858 -0.15652 28 1PZ -0.20681 0.20753 0.03801 -0.35764 0.37180 29 8 C 1S -0.02214 -0.02709 -0.03456 0.04440 0.05736 30 1PX -0.15789 -0.22111 -0.05751 0.24593 0.24844 31 1PY -0.14369 -0.15091 -0.06082 0.16201 0.15645 32 1PZ -0.20665 -0.20772 -0.00910 0.35965 0.37180 33 9 H 1S 0.03226 -0.00232 -0.00623 0.00628 -0.00801 34 10 H 1S -0.02712 -0.03479 -0.00006 0.00974 0.00463 35 11 H 1S -0.02716 0.03478 0.00121 -0.00966 0.00463 36 12 H 1S 0.03226 0.00233 -0.00535 -0.00704 -0.00801 37 13 H 1S -0.01926 0.05166 -0.07528 0.00395 -0.02813 38 14 H 1S -0.01922 -0.05168 -0.07410 -0.01376 -0.02816 39 15 H 1S 0.05551 0.05129 0.03088 -0.02194 -0.00624 40 16 H 1S 0.05555 -0.05125 0.02774 0.02578 -0.00625 41 17 S 1S -0.12994 -0.00005 0.44957 0.02954 -0.23693 42 1PX 0.05605 0.00002 -0.21420 -0.01407 -0.02709 43 1PY -0.00004 0.01002 0.00628 -0.09366 -0.00018 44 1PZ 0.06020 0.00003 -0.19453 -0.01281 -0.03546 45 1D 0 0.04760 0.00000 -0.09494 -0.00622 0.05449 46 1D+1 -0.16538 -0.00006 0.22222 0.01462 -0.06240 47 1D-1 -0.00004 -0.03085 -0.00261 0.04137 -0.00005 48 1D+2 0.05540 0.00001 -0.12005 -0.00788 0.06334 49 1D-2 0.00007 -0.03308 -0.00316 0.04691 0.00003 50 18 O 1S -0.02187 0.00000 0.00919 0.00060 0.03315 51 1PX -0.27473 -0.00009 0.40161 0.02639 -0.12610 52 1PY 0.00014 -0.13780 -0.01079 0.16317 0.00008 53 1PZ -0.14446 -0.00004 -0.01093 -0.00068 0.12539 54 19 O 1S -0.02697 -0.00001 0.01058 0.00069 0.03773 55 1PX -0.22251 -0.00010 0.02856 0.00188 0.09734 56 1PY 0.00015 -0.13887 -0.01064 0.15860 0.00020 57 1PZ -0.26965 -0.00018 0.38820 0.02561 -0.16575 31 32 33 34 35 V V V V V Eigenvalues -- -0.01559 0.01625 0.02778 0.04674 0.08205 1 1 C 1S 0.01388 -0.00151 -0.03691 0.02089 0.04603 2 1PX -0.13834 -0.11347 0.12091 -0.01083 -0.14607 3 1PY 0.00987 0.02564 0.01103 0.01835 -0.00895 4 1PZ -0.29241 -0.27448 0.29224 -0.09770 -0.36836 5 2 C 1S -0.01388 -0.00153 0.03693 0.02087 -0.04602 6 1PX 0.13834 -0.11338 -0.12095 -0.01079 0.14606 7 1PY 0.00979 -0.02557 0.01107 -0.01834 -0.00904 8 1PZ 0.29241 -0.27430 -0.29243 -0.09761 0.36837 9 3 C 1S 0.00579 0.01216 0.00132 0.00655 0.00217 10 1PX 0.01771 0.23080 -0.07657 0.04286 -0.16713 11 1PY 0.00425 0.01297 -0.00098 0.00364 -0.00293 12 1PZ 0.01721 0.42831 -0.15879 0.06125 -0.33691 13 4 C 1S 0.00046 0.00112 -0.00228 0.00273 -0.00481 14 1PX -0.09265 -0.12892 0.17130 -0.01239 0.16544 15 1PY 0.00204 -0.00375 -0.00096 -0.00227 -0.00075 16 1PZ -0.18831 -0.27254 0.35480 -0.03476 0.34874 17 5 C 1S -0.00046 0.00112 0.00229 0.00273 0.00481 18 1PX 0.09273 -0.12885 -0.17136 -0.01225 -0.16545 19 1PY 0.00198 0.00384 -0.00085 0.00228 -0.00065 20 1PZ 0.18847 -0.27237 -0.35490 -0.03447 -0.34873 21 6 C 1S -0.00578 0.01215 -0.00131 0.00655 -0.00217 22 1PX -0.01781 0.23078 0.07669 0.04278 0.16712 23 1PY 0.00426 -0.01309 -0.00103 -0.00366 -0.00302 24 1PZ -0.01743 0.42825 0.15897 0.06106 0.33690 25 7 C 1S -0.01959 0.01422 -0.04161 0.03929 0.01331 26 1PX 0.01027 0.11350 -0.17550 0.13022 0.12941 27 1PY 0.00000 -0.06189 0.09799 -0.07672 -0.06375 28 1PZ 0.02718 0.15833 -0.23366 0.16137 0.14320 29 8 C 1S 0.01964 0.01420 0.04165 0.03925 -0.01330 30 1PX -0.01013 0.11342 0.17568 0.13009 -0.12940 31 1PY 0.00010 0.06183 0.09805 0.07663 -0.06371 32 1PZ -0.02700 0.15822 0.23389 0.16123 -0.14318 33 9 H 1S -0.00001 -0.00500 0.00343 -0.00286 -0.00644 34 10 H 1S 0.00128 0.00439 0.00142 0.00206 0.00115 35 11 H 1S -0.00127 0.00439 -0.00142 0.00207 -0.00115 36 12 H 1S 0.00001 -0.00500 -0.00344 -0.00286 0.00644 37 13 H 1S -0.05317 -0.03367 0.02459 0.01908 -0.04235 38 14 H 1S 0.05319 -0.03364 -0.02458 0.01908 0.04235 39 15 H 1S -0.00106 0.00794 0.02050 -0.01285 -0.02488 40 16 H 1S 0.00104 0.00794 -0.02051 -0.01285 0.02487 41 17 S 1S -0.00008 -0.10420 0.00000 0.11252 0.00001 42 1PX 0.00004 -0.10450 0.00015 0.55377 0.00010 43 1PY 0.66981 0.00004 0.40233 -0.00032 -0.09886 44 1PZ 0.00028 -0.12908 0.00031 0.46787 -0.00003 45 1D 0 -0.00003 0.04580 -0.00004 -0.08761 0.00001 46 1D+1 -0.00006 -0.02790 -0.00001 0.06160 0.00002 47 1D-1 -0.05781 -0.00006 -0.01025 0.00014 -0.00809 48 1D+2 -0.00002 0.04056 -0.00005 -0.15222 -0.00003 49 1D-2 -0.05857 0.00000 -0.01472 0.00001 -0.00334 50 18 O 1S 0.00002 0.02733 -0.00001 -0.10845 -0.00003 51 1PX -0.00009 -0.05010 -0.00002 0.11583 0.00004 52 1PY -0.34263 -0.00003 -0.18033 0.00016 0.03692 53 1PZ -0.00010 0.11558 -0.00015 -0.34715 -0.00002 54 19 O 1S 0.00002 0.04128 -0.00002 -0.09873 0.00000 55 1PX 0.00002 0.09635 -0.00009 -0.34134 -0.00004 56 1PY -0.34598 0.00006 -0.18339 -0.00001 0.03900 57 1PZ -0.00023 -0.09848 -0.00007 0.13602 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13406 0.14856 0.15966 1 1 C 1S -0.01910 -0.08174 -0.11462 -0.39534 -0.19893 2 1PX -0.00504 -0.07305 0.38785 0.14481 0.19352 3 1PY -0.00451 0.52265 -0.09115 0.25591 -0.12889 4 1PZ -0.02940 0.03283 -0.15505 -0.09887 -0.09966 5 2 C 1S -0.01911 0.08185 -0.11442 0.39550 0.19898 6 1PX -0.00502 0.07290 0.38785 -0.14487 -0.19356 7 1PY 0.00449 0.52260 0.09148 0.25575 -0.12897 8 1PZ -0.02933 -0.03264 -0.15499 0.09897 0.09965 9 3 C 1S 0.01176 0.08324 0.15393 -0.12644 -0.13913 10 1PX 0.02287 0.08222 0.34109 -0.16260 -0.31659 11 1PY 0.00962 0.18502 0.13225 -0.12822 -0.00494 12 1PZ 0.00394 -0.05068 -0.18529 0.07700 0.15716 13 4 C 1S -0.00198 0.05730 0.01029 -0.17810 0.15407 14 1PX -0.00160 -0.02050 0.12741 -0.03422 -0.11135 15 1PY -0.00008 0.25596 -0.02781 -0.35109 0.41067 16 1PZ -0.00722 0.01751 -0.05439 0.01786 0.05249 17 5 C 1S -0.00198 -0.05729 0.01029 0.17812 -0.15405 18 1PX -0.00162 0.02045 0.12742 0.03420 0.11130 19 1PY 0.00008 0.25596 0.02790 -0.35108 0.41069 20 1PZ -0.00725 -0.01741 -0.05441 -0.01796 -0.05234 21 6 C 1S 0.01176 -0.08332 0.15396 0.12637 0.13911 22 1PX 0.02290 -0.08237 0.34115 0.16248 0.31653 23 1PY -0.00962 0.18508 -0.13215 -0.12811 -0.00483 24 1PZ 0.00397 0.05082 -0.18535 -0.07698 -0.15714 25 7 C 1S 0.01707 -0.03400 -0.08901 0.07883 0.04560 26 1PX 0.03085 0.09039 0.15595 -0.01989 -0.00837 27 1PY -0.01363 0.10454 0.05632 0.00244 -0.05250 28 1PZ -0.00658 0.05426 -0.11305 0.03092 -0.04322 29 8 C 1S 0.01705 0.03400 -0.08905 -0.07888 -0.04558 30 1PX 0.03080 -0.09042 0.15593 0.01995 0.00838 31 1PY 0.01360 0.10450 -0.05630 0.00235 -0.05251 32 1PZ -0.00663 -0.05419 -0.11308 -0.03090 0.04320 33 9 H 1S 0.00008 0.18489 -0.00204 -0.03177 0.14753 34 10 H 1S 0.00613 0.07824 0.15393 -0.07877 -0.05770 35 11 H 1S 0.00613 -0.07831 0.15393 0.07869 0.05765 36 12 H 1S 0.00009 -0.18490 -0.00213 0.03174 -0.14756 37 13 H 1S -0.00240 0.08002 -0.13069 -0.03380 -0.10496 38 14 H 1S -0.00240 -0.07993 -0.13066 0.03387 0.10495 39 15 H 1S -0.00493 0.15410 0.04801 0.10116 -0.04121 40 16 H 1S -0.00491 -0.15416 0.04793 -0.10124 0.04120 41 17 S 1S -0.00216 0.00000 0.00288 0.00000 0.00000 42 1PX -0.49648 -0.00001 0.01438 -0.00001 0.00000 43 1PY -0.00023 -0.01028 0.00000 -0.00649 0.00182 44 1PZ 0.57209 0.00002 -0.03019 0.00000 0.00000 45 1D 0 -0.29058 -0.00001 0.01227 0.00000 0.00000 46 1D+1 -0.03683 0.00000 0.00268 0.00000 0.00000 47 1D-1 0.00018 -0.00270 -0.00001 -0.00308 -0.00046 48 1D+2 0.16402 0.00000 -0.00192 0.00000 0.00000 49 1D-2 -0.00003 0.00135 0.00000 -0.00240 -0.00191 50 18 O 1S 0.17990 0.00000 -0.00640 0.00000 0.00000 51 1PX -0.34481 -0.00001 0.01373 0.00000 0.00000 52 1PY 0.00007 0.00150 0.00000 0.00288 0.00097 53 1PZ -0.03850 0.00000 0.00096 0.00000 0.00000 54 19 O 1S -0.18065 -0.00001 0.00799 0.00000 0.00000 55 1PX 0.07634 0.00000 0.00047 0.00000 0.00000 56 1PY -0.00017 0.00356 0.00001 0.00154 -0.00078 57 1PZ 0.33919 0.00001 -0.01153 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S 0.31552 0.27514 -0.10425 -0.07058 -0.08008 2 1PX 0.11625 0.34570 -0.15943 0.10588 -0.15539 3 1PY 0.21888 0.05414 -0.08096 -0.06860 -0.08392 4 1PZ -0.02557 -0.09476 0.05139 -0.07892 0.04226 5 2 C 1S 0.31573 -0.27477 -0.10405 -0.07048 0.08022 6 1PX 0.11681 -0.34561 -0.15932 0.10608 0.15519 7 1PY -0.21913 0.05387 0.08092 0.06815 -0.08407 8 1PZ -0.02578 0.09475 0.05140 -0.07885 -0.04212 9 3 C 1S -0.17034 0.11241 -0.26935 0.11855 0.24095 10 1PX 0.00638 -0.12141 0.17260 -0.02307 -0.22646 11 1PY -0.22451 0.02952 -0.12061 0.19766 0.13330 12 1PZ -0.00442 0.07732 -0.07875 0.01281 0.10432 13 4 C 1S 0.15755 -0.20284 0.04225 -0.12013 -0.39759 14 1PX 0.12787 -0.11901 0.35367 -0.08615 -0.09491 15 1PY -0.09338 -0.02642 -0.03831 0.07305 0.09674 16 1PZ -0.06105 0.04746 -0.17199 0.04039 0.04419 17 5 C 1S 0.15725 0.20310 0.04215 -0.11944 0.39785 18 1PX 0.12769 0.11937 0.35364 -0.08582 0.09504 19 1PY 0.09351 -0.02624 0.03840 -0.07277 0.09692 20 1PZ -0.06096 -0.04765 -0.17199 0.04020 -0.04422 21 6 C 1S -0.17026 -0.11277 -0.26928 0.11803 -0.24119 22 1PX 0.00617 0.12154 0.17260 -0.02247 0.22649 23 1PY 0.22448 0.02993 0.12060 -0.19753 0.13372 24 1PZ -0.00422 -0.07738 -0.07870 0.01249 -0.10431 25 7 C 1S -0.19994 -0.20498 0.04024 -0.06918 0.00443 26 1PX 0.22126 0.31297 -0.19139 -0.15885 -0.17207 27 1PY 0.26105 0.18549 -0.05498 0.28367 -0.06679 28 1PZ 0.00745 -0.11717 0.11062 0.24074 0.09907 29 8 C 1S -0.20021 0.20479 0.04017 -0.06913 -0.00444 30 1PX 0.22172 -0.31274 -0.19119 -0.15825 0.17237 31 1PY -0.26131 0.18511 0.05491 -0.28330 -0.06603 32 1PZ 0.00724 0.11724 0.11051 0.24007 -0.09960 33 9 H 1S -0.09700 -0.06960 0.09160 0.09916 -0.05855 34 10 H 1S -0.04701 0.04621 0.30179 0.04217 0.26633 35 11 H 1S -0.04697 -0.04613 0.30184 0.04180 -0.26648 36 12 H 1S -0.09703 0.06950 0.09157 0.09943 0.05836 37 13 H 1S 0.12322 -0.06941 0.14357 0.37795 0.15475 38 14 H 1S 0.12310 0.06957 0.14343 0.37698 -0.15548 39 15 H 1S -0.14053 0.02166 0.00208 -0.26045 -0.03929 40 16 H 1S -0.14047 -0.02192 0.00206 -0.26090 0.04009 41 17 S 1S 0.00783 0.00000 -0.00387 0.00289 0.00000 42 1PX -0.04014 -0.00003 0.00359 -0.01737 0.00002 43 1PY -0.00001 0.01345 0.00000 0.00000 -0.00171 44 1PZ -0.01009 -0.00001 0.00861 -0.00379 0.00001 45 1D 0 -0.00641 0.00000 -0.00068 -0.00454 0.00000 46 1D+1 -0.01542 -0.00001 0.00240 -0.01282 0.00002 47 1D-1 0.00000 0.00384 0.00000 0.00001 -0.00022 48 1D+2 0.00087 0.00000 0.00185 0.00237 0.00000 49 1D-2 -0.00001 0.00899 0.00000 0.00000 -0.00265 50 18 O 1S 0.00597 0.00000 -0.00008 0.00071 0.00000 51 1PX -0.00074 0.00000 -0.00131 0.00510 -0.00001 52 1PY 0.00000 -0.00694 0.00000 -0.00001 -0.00007 53 1PZ 0.01419 0.00001 0.00003 0.01052 -0.00001 54 19 O 1S -0.00148 0.00000 -0.00145 -0.00100 0.00000 55 1PX 0.01284 0.00001 -0.00125 0.00737 -0.00001 56 1PY 0.00000 -0.00443 0.00000 0.00000 -0.00034 57 1PZ 0.00985 0.00000 0.00031 0.00510 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03503 0.12521 0.04653 0.01203 0.10106 2 1PX -0.05231 0.00718 0.06692 -0.03422 0.02917 3 1PY 0.14208 0.12581 0.08070 0.08565 0.08283 4 1PZ 0.07368 0.01478 -0.02621 0.02001 -0.00284 5 2 C 1S 0.03500 0.12521 0.04647 -0.01188 0.10049 6 1PX 0.05246 0.00725 0.06672 0.03420 0.02854 7 1PY 0.14212 -0.12590 -0.08048 0.08558 -0.08410 8 1PZ -0.07377 0.01474 -0.02614 -0.01997 -0.00247 9 3 C 1S -0.01536 -0.21949 -0.09680 0.10872 0.17237 10 1PX 0.03858 -0.13510 -0.00456 -0.01402 -0.20307 11 1PY 0.09077 0.28287 0.14848 0.11794 -0.09897 12 1PZ -0.01044 0.06284 -0.00163 0.00698 0.09844 13 4 C 1S -0.10948 -0.13538 0.04516 0.07811 -0.30814 14 1PX 0.08388 0.04257 -0.04711 -0.32610 0.08517 15 1PY -0.03295 0.06842 -0.04914 -0.10373 0.24673 16 1PZ -0.04403 -0.02112 0.02399 0.15793 -0.04275 17 5 C 1S 0.10920 -0.13540 0.04484 -0.07868 -0.30721 18 1PX -0.08394 0.04258 -0.04684 0.32628 0.08408 19 1PY -0.03314 -0.06827 0.04904 -0.10414 -0.24800 20 1PZ 0.04405 -0.02115 0.02387 -0.15806 -0.04230 21 6 C 1S 0.01540 -0.21964 -0.09682 -0.10839 0.17479 22 1PX -0.03871 -0.13505 -0.00462 0.01366 -0.20309 23 1PY 0.09033 -0.28306 -0.14857 0.11818 0.10119 24 1PZ 0.01053 0.06275 -0.00165 -0.00677 0.09850 25 7 C 1S 0.01082 0.07103 -0.37447 -0.21575 -0.13672 26 1PX 0.12400 0.16915 -0.05383 -0.06338 0.04472 27 1PY -0.32326 0.05435 -0.18508 -0.15561 -0.04430 28 1PZ -0.23192 -0.10049 0.03634 0.03097 -0.02166 29 8 C 1S -0.01101 0.07086 -0.37396 0.21604 -0.13645 30 1PX -0.12423 0.16918 -0.05382 0.06360 0.04491 31 1PY -0.32377 -0.05415 0.18494 -0.15580 0.04509 32 1PZ 0.23227 -0.10056 0.03629 -0.03112 -0.02209 33 9 H 1S 0.09867 0.42351 0.18716 0.03830 -0.20750 34 10 H 1S 0.14502 0.15611 -0.09338 -0.36911 0.37261 35 11 H 1S -0.14479 0.15607 -0.09288 0.36984 0.37161 36 12 H 1S -0.09829 0.42376 0.18722 -0.03872 -0.21104 37 13 H 1S -0.34925 -0.17792 0.23302 0.16693 0.03727 38 14 H 1S 0.34992 -0.17792 0.23265 -0.16724 0.03647 39 15 H 1S -0.33380 -0.10093 0.41301 -0.27383 0.13922 40 16 H 1S 0.33340 -0.10122 0.41343 0.27347 0.13878 41 17 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 42 1PX -0.00001 -0.00198 -0.00992 0.00000 -0.00625 43 1PY -0.00315 0.00000 0.00000 0.00606 0.00001 44 1PZ 0.00000 -0.00790 0.01472 -0.00001 0.00280 45 1D 0 -0.00001 -0.00013 0.00086 0.00000 -0.00030 46 1D+1 -0.00001 -0.00437 0.00580 -0.00001 -0.00056 47 1D-1 -0.00974 0.00000 0.00001 -0.00027 0.00002 48 1D+2 0.00000 -0.00746 0.01509 -0.00001 0.00345 49 1D-2 -0.00667 0.00000 0.00000 0.00180 0.00002 50 18 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 51 1PX 0.00000 -0.00111 0.00051 0.00000 0.00059 52 1PY 0.00392 0.00000 -0.00001 -0.00520 -0.00001 53 1PZ 0.00001 -0.00054 0.00396 0.00000 0.00161 54 19 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 55 1PX 0.00001 0.00106 0.00113 0.00000 0.00074 56 1PY 0.00247 0.00000 -0.00001 -0.00335 -0.00001 57 1PZ 0.00001 -0.00203 0.00944 -0.00001 0.00413 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28953 0.29294 0.30122 1 1 C 1S 0.06909 -0.05591 0.00445 -0.00258 0.00107 2 1PX 0.06072 0.17477 0.00185 -0.00493 -0.00484 3 1PY -0.14518 0.09908 0.00303 0.00071 0.00201 4 1PZ -0.03931 -0.08891 0.00173 -0.00151 -0.00397 5 2 C 1S -0.06981 0.05590 0.00444 0.00259 0.00107 6 1PX -0.06092 -0.17481 0.00184 0.00492 -0.00485 7 1PY -0.14461 0.09908 -0.00303 0.00070 -0.00201 8 1PZ 0.03929 0.08895 0.00172 0.00151 -0.00398 9 3 C 1S -0.28052 -0.11718 -0.00123 0.00084 -0.00123 10 1PX -0.00096 0.02593 -0.00206 -0.00037 -0.00068 11 1PY 0.31666 -0.19619 -0.00045 0.00023 -0.00060 12 1PZ -0.00256 -0.00949 0.00120 0.00021 0.00130 13 4 C 1S -0.10652 0.04536 -0.00048 -0.00030 -0.00005 14 1PX 0.06748 0.23718 -0.00002 -0.00046 0.00021 15 1PY -0.18619 0.07882 0.00046 0.00026 0.00007 16 1PZ -0.03277 -0.11556 -0.00047 0.00012 -0.00015 17 5 C 1S 0.10892 -0.04532 -0.00048 0.00030 -0.00005 18 1PX -0.06813 -0.23717 -0.00003 0.00046 0.00021 19 1PY -0.18426 0.07881 -0.00046 0.00025 -0.00007 20 1PZ 0.03305 0.11558 -0.00047 -0.00012 -0.00015 21 6 C 1S 0.27902 0.11715 -0.00123 -0.00084 -0.00122 22 1PX 0.00250 -0.02589 -0.00206 0.00037 -0.00068 23 1PY 0.31574 -0.19617 0.00045 0.00023 0.00060 24 1PZ 0.00190 0.00942 0.00120 -0.00020 0.00130 25 7 C 1S -0.06131 -0.32424 -0.00654 0.01679 0.00765 26 1PX -0.03685 -0.06565 -0.00594 0.02064 0.00852 27 1PY 0.06350 -0.07712 0.01967 -0.02104 0.00397 28 1PZ 0.05576 0.08732 -0.00884 0.02267 0.00772 29 8 C 1S 0.06237 0.32453 -0.00651 -0.01679 0.00767 30 1PX 0.03659 0.06576 -0.00591 -0.02064 0.00855 31 1PY 0.06316 -0.07723 -0.01964 -0.02107 -0.00395 32 1PZ -0.05564 -0.08741 -0.00881 -0.02268 0.00774 33 9 H 1S 0.45938 -0.07103 0.00022 -0.00060 0.00031 34 10 H 1S 0.05103 0.18904 0.00038 -0.00002 0.00013 35 11 H 1S -0.05393 -0.18908 0.00038 0.00002 0.00013 36 12 H 1S -0.45751 0.07105 0.00022 0.00060 0.00030 37 13 H 1S 0.11728 0.29375 0.00333 -0.00365 -0.00461 38 14 H 1S -0.11765 -0.29401 0.00333 0.00365 -0.00461 39 15 H 1S 0.00490 -0.25956 -0.00702 -0.00066 -0.00535 40 16 H 1S -0.00597 0.25926 -0.00702 0.00064 -0.00536 41 17 S 1S 0.00000 0.00000 -0.09609 -0.00003 0.10052 42 1PX 0.00002 0.00000 -0.00785 -0.00001 0.06094 43 1PY 0.00442 0.01174 -0.00001 0.03911 -0.00002 44 1PZ -0.00001 0.00000 -0.00186 0.00001 0.05300 45 1D 0 0.00000 0.00000 -0.02944 0.00053 0.47304 46 1D+1 0.00000 0.00000 0.93838 0.00068 -0.02377 47 1D-1 0.00487 0.00438 -0.00036 0.68756 -0.00082 48 1D+2 -0.00001 -0.00001 0.13116 0.00049 0.83172 49 1D-2 0.00383 0.00709 -0.00066 0.71478 -0.00007 50 18 O 1S 0.00000 0.00000 0.05796 0.00002 -0.06533 51 1PX 0.00000 0.00000 -0.20237 -0.00008 0.15791 52 1PY -0.00286 -0.00923 0.00006 -0.06882 -0.00001 53 1PZ -0.00001 0.00000 -0.04772 -0.00004 -0.06921 54 19 O 1S 0.00001 0.00000 0.05375 0.00002 -0.06400 55 1PX 0.00000 0.00000 -0.07972 -0.00002 -0.04717 56 1PY -0.00206 -0.00641 0.00013 -0.08158 -0.00007 57 1PZ -0.00002 -0.00001 -0.18696 -0.00010 0.16237 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S 0.00028 -0.00060 2 1PX -0.00108 0.00254 3 1PY 0.00240 -0.00130 4 1PZ -0.00321 0.00101 5 2 C 1S -0.00028 -0.00060 6 1PX 0.00109 0.00253 7 1PY 0.00240 0.00130 8 1PZ 0.00321 0.00101 9 3 C 1S 0.00024 0.00073 10 1PX -0.00003 0.00015 11 1PY 0.00005 0.00025 12 1PZ -0.00088 -0.00069 13 4 C 1S -0.00006 -0.00009 14 1PX -0.00013 -0.00027 15 1PY -0.00009 0.00003 16 1PZ -0.00011 -0.00007 17 5 C 1S 0.00006 -0.00009 18 1PX 0.00013 -0.00027 19 1PY -0.00009 -0.00003 20 1PZ 0.00011 -0.00007 21 6 C 1S -0.00024 0.00073 22 1PX 0.00003 0.00015 23 1PY 0.00005 -0.00024 24 1PZ 0.00088 -0.00069 25 7 C 1S -0.00144 0.00004 26 1PX 0.00467 -0.00154 27 1PY -0.00064 0.00146 28 1PZ -0.00249 0.00087 29 8 C 1S 0.00145 0.00004 30 1PX -0.00466 -0.00153 31 1PY -0.00064 -0.00145 32 1PZ 0.00250 0.00087 33 9 H 1S -0.00006 -0.00026 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S 0.00006 -0.00026 37 13 H 1S 0.00209 -0.00007 38 14 H 1S -0.00210 -0.00007 39 15 H 1S -0.00083 -0.00068 40 16 H 1S 0.00083 -0.00068 41 17 S 1S 0.00001 0.00307 42 1PX 0.00001 -0.14523 43 1PY -0.00017 -0.00006 44 1PZ 0.00000 0.16717 45 1D 0 0.00066 0.79012 46 1D+1 -0.00021 0.08632 47 1D-1 0.70431 -0.00047 48 1D+2 0.00026 -0.44851 49 1D-2 -0.67968 0.00008 50 18 O 1S -0.00001 0.09604 51 1PX 0.00003 -0.15991 52 1PY 0.14691 -0.00005 53 1PZ 0.00006 0.14827 54 19 O 1S 0.00000 -0.10004 55 1PX -0.00003 -0.12657 56 1PY -0.14246 -0.00008 57 1PZ -0.00006 0.18764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08972 2 1PX -0.01977 0.94270 3 1PY -0.00769 -0.00489 0.95307 4 1PZ -0.01252 -0.00565 -0.00076 0.96337 5 2 C 1S 0.28036 -0.01792 -0.47537 -0.03288 1.08974 6 1PX -0.01794 0.14525 0.01545 0.12169 -0.01975 7 1PY 0.47536 -0.01545 -0.64835 -0.03424 0.00769 8 1PZ -0.03275 0.12168 0.03398 0.37737 -0.01253 9 3 C 1S -0.01022 0.00392 0.01297 0.00530 0.27606 10 1PX -0.01528 0.00687 0.02295 0.00862 0.37499 11 1PY -0.01951 -0.00840 0.02446 0.01354 0.24099 12 1PZ 0.01030 -0.00368 -0.01376 -0.00095 -0.20257 13 4 C 1S -0.02513 0.01556 0.00495 -0.00908 -0.00201 14 1PX -0.00452 -0.02546 0.00578 -0.05900 -0.01730 15 1PY -0.01515 0.01941 -0.01572 -0.01171 0.00028 16 1PZ 0.01568 -0.05268 -0.01249 -0.11655 0.00981 17 5 C 1S -0.00201 0.00047 -0.00201 -0.00401 -0.02514 18 1PX -0.01730 0.01559 -0.01982 -0.00601 -0.00453 19 1PY -0.00028 0.00730 0.00565 -0.00396 0.01514 20 1PZ 0.00981 0.00240 0.00879 0.01455 0.01568 21 6 C 1S 0.27606 -0.36086 0.21712 0.20108 -0.01022 22 1PX 0.37500 -0.32142 0.27352 0.35497 -0.01528 23 1PY -0.24092 0.27869 -0.07530 -0.15617 0.01951 24 1PZ -0.20266 0.32410 -0.14077 0.17908 0.01030 25 7 C 1S 0.31227 0.42880 0.23841 -0.07961 -0.01354 26 1PX -0.43252 -0.24984 -0.35923 0.47736 0.00955 27 1PY -0.24952 -0.38283 -0.03785 -0.08147 0.02611 28 1PZ 0.10424 0.35217 0.01679 0.54616 0.00335 29 8 C 1S -0.01354 0.00170 0.01526 0.01057 0.31225 30 1PX 0.00956 0.00645 -0.02866 0.00536 -0.43251 31 1PY -0.02612 0.01953 0.02544 0.01094 0.24950 32 1PZ 0.00333 0.00391 -0.00789 -0.00251 0.10428 33 9 H 1S 0.04038 -0.00109 -0.05943 -0.00653 -0.01544 34 10 H 1S 0.00624 -0.00530 -0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05560 0.03310 0.03255 0.00624 36 12 H 1S -0.01544 0.02231 -0.00120 -0.01322 0.04039 37 13 H 1S -0.00778 -0.02188 -0.01198 -0.02798 -0.01353 38 14 H 1S -0.01353 0.01204 0.01501 0.03084 -0.00778 39 15 H 1S 0.05027 -0.00450 -0.06752 -0.01675 -0.00524 40 16 H 1S -0.00523 -0.01564 0.00999 -0.00211 0.05028 41 17 S 1S -0.01456 -0.07029 0.01806 -0.13250 -0.01456 42 1PX -0.01360 -0.01576 0.00383 0.00981 -0.01360 43 1PY 0.00699 0.04479 -0.01230 0.08883 -0.00699 44 1PZ 0.00207 0.00685 -0.00325 0.02893 0.00206 45 1D 0 0.00010 0.00922 -0.00177 0.01912 0.00011 46 1D+1 -0.00383 -0.01702 0.00490 -0.03723 -0.00383 47 1D-1 -0.00132 -0.01281 0.00405 -0.02437 0.00132 48 1D+2 0.01006 0.02868 -0.00692 0.03665 0.01006 49 1D-2 -0.00312 -0.01697 0.00287 -0.02683 0.00312 50 18 O 1S 0.00628 0.01371 -0.00272 0.01601 0.00628 51 1PX -0.01531 -0.04522 0.00949 -0.07093 -0.01531 52 1PY -0.00116 -0.03333 0.00950 -0.06988 0.00117 53 1PZ 0.00890 0.03396 -0.00856 0.04856 0.00890 54 19 O 1S 0.00028 0.00682 -0.00135 0.01032 0.00028 55 1PX 0.01238 0.02866 -0.00493 0.03412 0.01238 56 1PY -0.00417 -0.03520 0.00861 -0.06990 0.00418 57 1PZ -0.00415 -0.04193 0.01075 -0.07781 -0.00415 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00490 0.95304 8 1PZ -0.00568 0.00076 0.96330 9 3 C 1S -0.36086 -0.21720 0.20102 1.11069 10 1PX -0.32141 -0.27363 0.35489 0.00597 0.98471 11 1PY -0.27880 -0.07542 0.15611 -0.06962 -0.00554 12 1PZ 0.32400 0.14071 0.17919 0.00068 0.01957 13 4 C 1S 0.00047 0.00201 -0.00401 0.31333 -0.38430 14 1PX 0.01560 0.01982 -0.00599 0.39825 -0.17892 15 1PY -0.00730 0.00565 0.00396 -0.24788 0.29277 16 1PZ 0.00242 -0.00879 0.01458 -0.19381 0.51147 17 5 C 1S 0.01556 -0.00495 -0.00908 0.00185 0.00236 18 1PX -0.02546 -0.00576 -0.05900 -0.00824 0.00698 19 1PY -0.01939 -0.01573 0.01174 0.00487 -0.02141 20 1PZ -0.05269 0.01251 -0.11655 0.00070 -0.00658 21 6 C 1S 0.00392 -0.01297 0.00529 -0.02083 -0.00141 22 1PX 0.00686 -0.02295 0.00861 -0.00141 -0.07160 23 1PY 0.00840 0.02446 -0.01353 0.01449 0.00297 24 1PZ -0.00368 0.01376 -0.00097 0.00003 -0.10607 25 7 C 1S 0.00171 -0.01525 0.01057 0.01940 0.02804 26 1PX 0.00645 0.02865 0.00539 -0.03149 -0.02323 27 1PY -0.01954 0.02543 -0.01094 -0.01341 -0.02640 28 1PZ 0.00392 0.00790 -0.00248 -0.00477 0.01727 29 8 C 1S 0.42879 -0.23838 -0.07967 -0.01885 -0.01372 30 1PX -0.24988 0.35910 0.47744 0.02539 0.01823 31 1PY 0.38277 -0.03787 0.08137 0.01369 -0.00582 32 1PZ 0.35222 -0.01692 0.54617 -0.01008 -0.01440 33 9 H 1S 0.02231 0.00120 -0.01322 0.56942 0.01405 34 10 H 1S -0.05559 -0.03311 0.03254 -0.01937 0.01059 35 11 H 1S -0.00530 0.00059 0.00452 0.03965 -0.04223 36 12 H 1S -0.00109 0.05943 -0.00652 0.00815 0.00129 37 13 H 1S 0.01204 -0.01502 0.03083 0.00395 0.00382 38 14 H 1S -0.02190 0.01198 -0.02799 0.04777 0.06165 39 15 H 1S -0.01564 -0.00999 -0.00210 -0.01806 -0.01893 40 16 H 1S -0.00450 0.06753 -0.01673 -0.00635 -0.00952 41 17 S 1S -0.07027 -0.01803 -0.13248 0.00805 -0.00825 42 1PX -0.01577 -0.00384 0.00980 -0.00449 0.00374 43 1PY -0.04484 -0.01229 -0.08893 -0.00626 0.00790 44 1PZ 0.00682 0.00323 0.02888 -0.00561 0.00301 45 1D 0 0.00922 0.00176 0.01913 -0.00001 0.00237 46 1D+1 -0.01700 -0.00488 -0.03720 0.00254 -0.00371 47 1D-1 0.01278 0.00403 0.02432 0.00152 -0.00116 48 1D+2 0.02868 0.00691 0.03665 -0.00212 0.00149 49 1D-2 0.01699 0.00287 0.02687 0.00095 -0.00182 50 18 O 1S 0.01371 0.00272 0.01600 -0.00065 0.00002 51 1PX -0.04520 -0.00947 -0.07091 0.00505 -0.00538 52 1PY 0.03335 0.00949 0.06991 0.00415 -0.00357 53 1PZ 0.03398 0.00855 0.04859 0.00010 0.00291 54 19 O 1S 0.00681 0.00134 0.01031 0.00025 0.00017 55 1PX 0.02865 0.00492 0.03410 -0.00072 0.00114 56 1PY 0.03527 0.00861 0.07004 0.00341 -0.00461 57 1PZ -0.04188 -0.01072 -0.07772 0.00306 -0.00619 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00465 1.00486 13 4 C 1S 0.26718 0.18316 1.10810 14 1PX 0.29505 0.51104 -0.05935 1.03476 15 1PY -0.07349 -0.13774 -0.02675 0.03377 0.99098 16 1PZ -0.13717 0.63696 0.02842 -0.02423 -0.01698 17 5 C 1S -0.01294 -0.00130 0.26772 0.00946 0.47846 18 1PX 0.00656 -0.00220 0.00948 0.14205 0.00095 19 1PY 0.02069 0.00846 -0.47846 -0.00095 -0.67067 20 1PZ -0.00615 0.00740 -0.00532 0.11340 -0.00189 21 6 C 1S -0.01449 0.00003 0.00185 -0.00824 -0.00487 22 1PX -0.00294 -0.10608 0.00236 0.00698 0.02141 23 1PY 0.00792 0.00161 0.01294 -0.00656 0.02068 24 1PZ -0.00154 -0.23769 -0.00130 -0.00220 -0.00846 25 7 C 1S 0.01743 -0.00333 0.00420 -0.00092 0.00003 26 1PX -0.02681 0.05381 -0.00628 -0.00356 -0.00248 27 1PY -0.00882 -0.01539 -0.00513 0.00217 -0.00208 28 1PZ -0.00472 0.05287 0.00195 -0.00008 0.00038 29 8 C 1S 0.00698 0.00859 0.02301 0.01512 -0.01548 30 1PX 0.01517 -0.01723 -0.02772 -0.07457 0.02151 31 1PY -0.00520 0.00402 0.00829 -0.01710 -0.00612 32 1PZ -0.00827 -0.00630 0.00535 -0.06731 -0.00292 33 9 H 1S -0.79722 -0.00147 -0.01629 -0.01335 0.00331 34 10 H 1S -0.01372 -0.00318 0.57105 -0.63454 -0.37250 35 11 H 1S 0.02948 0.01965 -0.01936 -0.00214 -0.02298 36 12 H 1S 0.00306 0.00018 0.04777 0.00337 0.07319 37 13 H 1S 0.00413 -0.00420 -0.00222 -0.00726 -0.00271 38 14 H 1S 0.02704 -0.00877 -0.00635 -0.00436 0.00363 39 15 H 1S -0.01236 0.00136 0.00447 0.00692 -0.00098 40 16 H 1S -0.00739 0.00217 -0.00125 0.00192 0.00139 41 17 S 1S 0.00738 -0.04699 -0.00060 0.02920 -0.00068 42 1PX -0.00234 0.01881 -0.00044 -0.00750 0.00014 43 1PY -0.00273 0.03576 0.00094 0.01980 -0.00105 44 1PZ -0.00264 0.02128 0.00040 -0.00669 0.00000 45 1D 0 -0.00070 0.00643 -0.00010 -0.00505 0.00018 46 1D+1 0.00174 -0.01540 -0.00013 0.00881 -0.00006 47 1D-1 0.00053 -0.00606 -0.00027 -0.00453 0.00023 48 1D+2 -0.00228 0.01203 0.00054 -0.00685 0.00011 49 1D-2 0.00037 -0.00612 -0.00013 -0.00471 0.00014 50 18 O 1S -0.00074 0.00313 0.00032 -0.00221 0.00002 51 1PX 0.00416 -0.02902 -0.00099 0.01576 -0.00010 52 1PY 0.00212 -0.01980 -0.00061 -0.01445 0.00085 53 1PZ -0.00118 0.00899 0.00017 -0.00911 0.00023 54 19 O 1S -0.00025 0.00034 -0.00003 -0.00207 0.00006 55 1PX -0.00198 0.00865 0.00046 -0.00678 0.00018 56 1PY 0.00142 -0.01912 -0.00069 -0.01465 0.00058 57 1PZ 0.00321 -0.02508 -0.00010 0.01805 -0.00036 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S -0.00516 1.10810 18 1PX 0.11340 -0.05935 1.03477 19 1PY 0.00158 0.02673 -0.03376 0.99097 20 1PZ 0.31949 0.02843 -0.02423 0.01698 0.99169 21 6 C 1S 0.00070 0.31333 0.39824 0.24796 -0.19374 22 1PX -0.00657 -0.38428 -0.17887 -0.29293 0.51139 23 1PY 0.00616 -0.26725 -0.29521 -0.07360 0.13698 24 1PZ 0.00741 0.18309 0.51096 0.13755 0.63703 25 7 C 1S -0.00617 0.02301 0.01512 0.01549 -0.03753 26 1PX -0.00633 -0.02771 -0.07457 -0.02149 -0.07731 27 1PY 0.01044 -0.00829 0.01711 -0.00614 0.06652 28 1PZ -0.00554 0.00535 -0.06731 0.00296 -0.15300 29 8 C 1S -0.03754 0.00420 -0.00092 -0.00003 -0.00617 30 1PX -0.07730 -0.00628 -0.00356 0.00248 -0.00632 31 1PY -0.06650 0.00513 -0.00217 -0.00208 -0.01043 32 1PZ -0.15303 0.00195 -0.00008 -0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 0.00337 -0.07319 0.00014 34 10 H 1S 0.30805 -0.01936 -0.00214 0.02298 0.00107 35 11 H 1S 0.00106 0.57105 -0.63455 0.37237 0.30819 36 12 H 1S 0.00016 -0.01629 -0.01336 -0.00332 0.00676 37 13 H 1S -0.01307 -0.00635 -0.00437 -0.00363 0.01404 38 14 H 1S 0.01405 -0.00222 -0.00726 0.00272 -0.01307 39 15 H 1S 0.00052 -0.00125 0.00192 -0.00139 0.00724 40 16 H 1S 0.00724 0.00447 0.00692 0.00098 0.00053 41 17 S 1S 0.06318 -0.00060 0.02921 0.00066 0.06318 42 1PX -0.01381 -0.00044 -0.00750 -0.00014 -0.01382 43 1PY 0.03588 -0.00094 -0.01978 -0.00103 -0.03584 44 1PZ -0.01488 0.00040 -0.00670 0.00000 -0.01490 45 1D 0 -0.01028 -0.00010 -0.00504 -0.00018 -0.01028 46 1D+1 0.01870 -0.00013 0.00881 0.00006 0.01871 47 1D-1 -0.00839 0.00027 0.00454 0.00023 0.00842 48 1D+2 -0.01614 0.00054 -0.00685 -0.00011 -0.01613 49 1D-2 -0.00927 0.00013 0.00470 0.00014 0.00926 50 18 O 1S -0.00570 0.00032 -0.00221 -0.00002 -0.00570 51 1PX 0.03576 -0.00099 0.01577 0.00009 0.03577 52 1PY -0.02675 0.00061 0.01444 0.00084 0.02674 53 1PZ -0.02009 0.00017 -0.00910 -0.00022 -0.02008 54 19 O 1S -0.00436 -0.00003 -0.00207 -0.00006 -0.00437 55 1PX -0.01555 0.00046 -0.00678 -0.00017 -0.01556 56 1PY -0.02744 0.00069 0.01462 0.00058 0.02738 57 1PZ 0.03846 -0.00010 0.01807 0.00035 0.03849 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00596 0.98470 23 1PY 0.06963 0.00553 1.07192 24 1PZ 0.00070 0.01958 -0.00463 1.00484 25 7 C 1S -0.01885 -0.01371 -0.00698 0.00859 1.13337 26 1PX 0.02538 0.01823 -0.01516 -0.01722 0.05873 27 1PY -0.01369 0.00582 -0.00520 -0.00403 0.02238 28 1PZ -0.01009 -0.01440 0.00827 -0.00629 -0.00430 29 8 C 1S 0.01940 0.02804 -0.01743 -0.00334 -0.02740 30 1PX -0.03149 -0.02323 0.02680 0.05383 -0.02955 31 1PY 0.01341 0.02640 -0.00883 0.01538 -0.02999 32 1PZ -0.00476 0.01728 0.00471 0.05288 -0.03010 33 9 H 1S 0.00815 0.00129 -0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04222 -0.02949 0.01965 0.00506 35 11 H 1S -0.01937 0.01059 0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 0.01402 0.79723 -0.00123 -0.01044 37 13 H 1S 0.04778 0.06165 -0.02703 -0.00878 0.55581 38 14 H 1S 0.00395 0.00382 -0.00412 -0.00421 0.00247 39 15 H 1S -0.00635 -0.00951 0.00739 0.00217 0.01075 40 16 H 1S -0.01806 -0.01893 0.01236 0.00136 0.54793 41 17 S 1S 0.00805 -0.00825 -0.00737 -0.04699 0.01965 42 1PX -0.00449 0.00374 0.00233 0.01881 -0.04654 43 1PY 0.00626 -0.00790 -0.00273 -0.03578 0.07763 44 1PZ -0.00560 0.00301 0.00263 0.02126 -0.04709 45 1D 0 -0.00001 0.00237 0.00070 0.00643 0.00117 46 1D+1 0.00254 -0.00371 -0.00174 -0.01540 0.01412 47 1D-1 -0.00152 0.00115 0.00053 0.00604 -0.01849 48 1D+2 -0.00212 0.00150 0.00227 0.01203 0.00042 49 1D-2 -0.00095 0.00183 0.00037 0.00613 -0.01906 50 18 O 1S -0.00065 0.00002 0.00074 0.00313 0.00244 51 1PX 0.00504 -0.00538 -0.00415 -0.02902 0.01717 52 1PY -0.00415 0.00357 0.00212 0.01981 -0.03866 53 1PZ 0.00009 0.00292 0.00118 0.00900 0.02210 54 19 O 1S 0.00025 0.00017 0.00024 0.00034 0.00693 55 1PX -0.00072 0.00114 0.00198 0.00865 0.01724 56 1PY -0.00341 0.00462 0.00142 0.01915 -0.03521 57 1PZ 0.00306 -0.00619 -0.00320 -0.02505 0.00564 26 27 28 29 30 26 1PX 1.05871 27 1PY -0.03754 1.13170 28 1PZ -0.01733 0.03950 1.08880 29 8 C 1S -0.02955 0.02999 -0.03009 1.13338 30 1PX -0.10365 0.06579 -0.12682 0.05873 1.05873 31 1PY -0.06577 0.04659 -0.09633 -0.02238 0.03757 32 1PZ -0.12683 0.09638 -0.22580 -0.00429 -0.01728 33 9 H 1S 0.01042 0.00586 0.00196 -0.01043 0.01274 34 10 H 1S -0.00820 -0.00177 -0.00153 -0.00722 0.01058 35 11 H 1S 0.01057 0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01274 0.00553 0.00573 -0.00701 0.01042 37 13 H 1S 0.51506 -0.28453 -0.54331 0.00248 0.00428 38 14 H 1S 0.00428 -0.01405 0.00304 0.55583 0.51505 39 15 H 1S 0.01283 -0.00985 0.00981 0.54794 0.06035 40 16 H 1S 0.06035 0.78893 0.18966 0.01075 0.01283 41 17 S 1S 0.10289 -0.07515 0.17053 0.01966 0.10289 42 1PX -0.06863 0.07583 -0.12135 -0.04653 -0.06862 43 1PY 0.14766 -0.09164 0.17916 -0.07762 -0.14763 44 1PZ -0.09055 0.07772 -0.08653 -0.04712 -0.09061 45 1D 0 -0.00529 0.00126 -0.03472 0.00118 -0.00527 46 1D+1 0.04035 -0.03363 0.05678 0.01413 0.04037 47 1D-1 -0.03407 0.02358 -0.03140 0.01849 0.03409 48 1D+2 -0.01968 0.00085 -0.02286 0.00042 -0.01967 49 1D-2 -0.03010 0.02440 -0.04099 0.01905 0.03008 50 18 O 1S -0.00395 -0.00213 0.00408 0.00243 -0.00396 51 1PX 0.05709 -0.03395 0.06268 0.01718 0.05710 52 1PY -0.06330 0.03957 -0.07027 0.03866 0.06330 53 1PZ 0.00249 -0.01055 -0.02377 0.02212 0.00252 54 19 O 1S 0.00655 -0.00616 -0.00632 0.00692 0.00653 55 1PX 0.00912 -0.01472 0.00460 0.01723 0.00911 56 1PY -0.06273 0.03794 -0.07405 0.03522 0.06270 57 1PZ 0.04624 -0.03105 0.10265 0.00569 0.04632 31 32 33 34 35 31 1PY 1.13174 32 1PZ -0.03946 1.08884 33 9 H 1S -0.00554 0.00573 0.84451 34 10 H 1S -0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S 0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S -0.00586 0.00196 0.01121 -0.01292 -0.01430 37 13 H 1S 0.01405 0.00303 -0.00253 0.00078 0.01016 38 14 H 1S 0.28462 -0.54326 0.00342 0.01016 0.00078 39 15 H 1S -0.78895 0.18954 0.01782 -0.00398 -0.00033 40 16 H 1S 0.00985 0.00982 0.00889 -0.00033 -0.00398 41 17 S 1S 0.07513 0.17054 -0.00318 0.00226 0.00226 42 1PX -0.07581 -0.12136 -0.00050 -0.00054 -0.00054 43 1PY -0.09161 -0.17913 -0.00169 -0.00166 0.00167 44 1PZ -0.07775 -0.08664 0.00022 -0.00089 -0.00089 45 1D 0 -0.00124 -0.03470 0.00051 -0.00017 -0.00017 46 1D+1 0.03363 0.05681 -0.00086 0.00054 0.00054 47 1D-1 0.02358 0.03147 0.00043 0.00033 -0.00033 48 1D+2 -0.00084 -0.02285 0.00119 -0.00076 -0.00076 49 1D-2 0.02438 0.04096 0.00036 0.00019 -0.00019 50 18 O 1S 0.00213 0.00407 0.00048 -0.00029 -0.00029 51 1PX 0.03395 0.06271 -0.00175 0.00153 0.00153 52 1PY 0.03957 0.07027 0.00096 0.00112 -0.00112 53 1PZ 0.01057 -0.02373 0.00164 -0.00035 -0.00035 54 19 O 1S 0.00615 -0.00634 0.00039 -0.00005 -0.00005 55 1PX 0.01471 0.00460 0.00080 -0.00068 -0.00068 56 1PY 0.03791 0.07394 0.00075 0.00094 -0.00094 57 1PZ 0.03108 0.10274 -0.00214 0.00098 0.00097 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00342 0.82429 38 14 H 1S -0.00253 0.03621 0.82430 39 15 H 1S 0.00889 0.00040 0.01030 0.83411 40 16 H 1S 0.01782 0.01029 0.00040 0.00325 0.83412 41 17 S 1S -0.00318 -0.02239 -0.02238 0.00854 0.00854 42 1PX -0.00050 -0.00138 -0.00138 -0.00118 -0.00118 43 1PY 0.00169 0.03519 -0.03521 -0.00880 0.00880 44 1PZ 0.00022 -0.04015 -0.04016 0.00354 0.00354 45 1D 0 0.00051 0.02075 0.02075 -0.00542 -0.00542 46 1D+1 -0.00086 -0.00510 -0.00509 -0.00289 -0.00289 47 1D-1 -0.00043 -0.01399 0.01396 -0.00124 0.00124 48 1D+2 0.00119 0.00665 0.00665 -0.00529 -0.00529 49 1D-2 -0.00036 -0.00676 0.00677 -0.00040 0.00040 50 18 O 1S 0.00048 0.00335 0.00335 0.00022 0.00022 51 1PX -0.00175 -0.01415 -0.01414 -0.00224 -0.00224 52 1PY -0.00095 -0.01577 0.01579 0.00301 -0.00302 53 1PZ 0.00164 0.01425 0.01426 -0.00523 -0.00523 54 19 O 1S 0.00039 0.01324 0.01324 -0.00181 -0.00181 55 1PX 0.00080 0.01698 0.01697 -0.00365 -0.00365 56 1PY -0.00075 -0.01849 0.01855 0.00359 -0.00360 57 1PZ -0.00214 -0.03157 -0.03154 0.00287 0.00286 41 42 43 44 45 41 17 S 1S 1.80175 42 1PX -0.17363 0.81612 43 1PY 0.00012 -0.00005 0.75528 44 1PZ -0.15797 0.06321 -0.00005 0.80750 45 1D 0 -0.05172 -0.00859 -0.00002 0.11629 0.10738 46 1D+1 0.13558 -0.07299 0.00006 -0.05051 -0.06031 47 1D-1 0.00006 -0.00003 0.03015 -0.00009 -0.00003 48 1D+2 -0.06565 0.11428 0.00000 0.03133 -0.01230 49 1D-2 -0.00005 0.00001 0.03300 0.00004 0.00000 50 18 O 1S 0.07022 0.34376 0.00001 -0.12023 -0.00688 51 1PX -0.16750 -0.55710 0.00002 0.30107 -0.07068 52 1PY -0.00006 -0.00005 0.61741 0.00009 0.00001 53 1PZ 0.16503 0.42953 0.00007 0.36550 -0.27884 54 19 O 1S 0.07166 -0.08024 -0.00016 0.35348 0.09140 55 1PX 0.13803 0.44831 -0.00013 0.31121 0.20527 56 1PY 0.00008 -0.00007 0.62554 0.00059 0.00030 57 1PZ -0.19796 0.18989 0.00059 -0.63399 -0.21265 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00006 0.05506 48 1D+2 -0.08831 0.00000 0.06768 49 1D-2 -0.00006 -0.03294 0.00002 0.04650 50 18 O 1S -0.09597 -0.00002 0.08109 0.00003 1.87419 51 1PX 0.35673 0.00008 -0.18463 -0.00009 0.23527 52 1PY -0.00001 -0.15476 -0.00006 0.25324 0.00002 53 1PZ 0.12336 0.00007 0.14212 0.00002 -0.10826 54 19 O 1S -0.08082 -0.00008 0.02391 0.00003 0.04359 55 1PX 0.23501 -0.00009 -0.16335 -0.00009 -0.08600 56 1PY -0.00021 0.26991 0.00016 -0.12247 0.00005 57 1PZ 0.30863 0.00032 -0.09404 -0.00018 -0.06963 51 52 53 54 55 51 1PX 1.51520 52 1PY -0.00005 1.64442 53 1PZ 0.14692 -0.00002 1.63908 54 19 O 1S -0.07829 0.00005 -0.07544 1.87481 55 1PX 0.10800 0.00007 -0.25494 -0.07786 1.66815 56 1PY -0.00009 -0.27575 -0.00017 -0.00011 -0.00007 57 1PZ 0.08405 -0.00020 0.13342 0.24880 0.12498 56 57 56 1PY 1.63618 57 1PZ 0.00008 1.46477 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08972 2 1PX 0.00000 0.94270 3 1PY 0.00000 0.00000 0.95307 4 1PZ 0.00000 0.00000 0.00000 0.96337 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96330 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00000 1.00486 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03476 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99098 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99097 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99169 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98470 23 1PY 0.00000 0.00000 1.07192 24 1PZ 0.00000 0.00000 0.00000 1.00484 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13337 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05871 27 1PY 0.00000 1.13170 28 1PZ 0.00000 0.00000 1.08880 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13174 32 1PZ 0.00000 1.08884 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00000 0.82429 38 14 H 1S 0.00000 0.00000 0.82430 39 15 H 1S 0.00000 0.00000 0.00000 0.83411 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.80175 42 1PX 0.00000 0.81612 43 1PY 0.00000 0.00000 0.75528 44 1PZ 0.00000 0.00000 0.00000 0.80750 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10738 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20228 47 1D-1 0.00000 0.05506 48 1D+2 0.00000 0.00000 0.06768 49 1D-2 0.00000 0.00000 0.00000 0.04650 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87419 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51520 52 1PY 0.00000 1.64442 53 1PZ 0.00000 0.00000 1.63908 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66815 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.63618 57 1PZ 0.00000 1.46477 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94270 3 1PY 0.95307 4 1PZ 0.96337 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96330 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99098 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99169 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07192 24 1PZ 1.00484 25 7 C 1S 1.13337 26 1PX 1.05871 27 1PY 1.13170 28 1PZ 1.08880 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13174 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 H 1S 0.83411 40 16 H 1S 0.83412 41 17 S 1S 1.80175 42 1PX 0.81612 43 1PY 0.75528 44 1PZ 0.80750 45 1D 0 0.10738 46 1D+1 0.20228 47 1D-1 0.05506 48 1D+2 0.06768 49 1D-2 0.04650 50 18 O 1S 1.87419 51 1PX 1.51520 52 1PY 1.64442 53 1PZ 1.63908 54 19 O 1S 1.87481 55 1PX 1.66815 56 1PY 1.63618 57 1PZ 1.46477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948856 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412593 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834112 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659547 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672890 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643917 Mulliken charges: 1 1 C 0.051144 2 C 0.051257 3 C -0.172188 4 C -0.125500 5 C -0.125533 6 C -0.172149 7 C -0.412593 8 C -0.412689 9 H 0.155489 10 H 0.150226 11 H 0.150228 12 H 0.155482 13 H 0.175709 14 H 0.175705 15 H 0.165888 16 H 0.165878 17 S 1.340453 18 O -0.672890 19 O -0.643917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051144 2 C 0.051257 3 C -0.016698 4 C 0.024726 5 C 0.024696 6 C -0.016667 7 C -0.071006 8 C -0.071096 17 S 1.340453 18 O -0.672890 19 O -0.643917 APT charges: 1 1 C -0.082165 2 C -0.081876 3 C -0.166496 4 C -0.161507 5 C -0.161637 6 C -0.166397 7 C -0.264453 8 C -0.264771 9 H 0.179005 10 H 0.190464 11 H 0.190467 12 H 0.179001 13 H 0.123243 14 H 0.123273 15 H 0.220280 16 H 0.220266 17 S 1.671633 18 O -0.955881 19 O -0.792467 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082165 2 C -0.081876 3 C 0.012509 4 C 0.028957 5 C 0.028830 6 C 0.012604 7 C 0.079055 8 C 0.078782 17 S 1.671633 18 O -0.955881 19 O -0.792467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= 0.0016 Z= -1.9526 Tot= 3.7680 N-N= 3.377106253381D+02 E-N=-6.035201028770D+02 KE=-3.434123792386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911277 2 O -1.109522 -1.101036 3 O -1.091789 -0.871256 4 O -1.031674 -1.024893 5 O -0.997331 -1.002864 6 O -0.910144 -0.910249 7 O -0.858973 -0.859476 8 O -0.782184 -0.777061 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624417 12 O -0.619888 -0.575834 13 O -0.601198 -0.606865 14 O -0.554958 -0.472074 15 O -0.552545 -0.403011 16 O -0.541596 -0.426796 17 O -0.537174 -0.519989 18 O -0.532719 -0.426766 19 O -0.521925 -0.533831 20 O -0.512257 -0.481289 21 O -0.481916 -0.442146 22 O -0.466791 -0.448288 23 O -0.443620 -0.438849 24 O -0.435143 -0.269251 25 O -0.431659 -0.268668 26 O -0.415217 -0.381816 27 O -0.398899 -0.404877 28 O -0.329453 -0.289509 29 O -0.329427 -0.354764 30 V -0.054842 -0.293505 31 V -0.015586 -0.176838 32 V 0.016248 -0.263525 33 V 0.027783 -0.230581 34 V 0.046745 -0.097461 35 V 0.082053 -0.238586 36 V 0.102038 -0.037337 37 V 0.130771 -0.214230 38 V 0.134065 -0.206932 39 V 0.148561 -0.229269 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197584 43 V 0.183567 -0.207580 44 V 0.196616 -0.235349 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244153 48 V 0.208172 -0.268419 49 V 0.213879 -0.230416 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224932 53 V 0.289530 -0.077380 54 V 0.292935 -0.123733 55 V 0.301223 -0.085603 56 V 0.302107 -0.106763 57 V 0.337417 -0.036233 Total kinetic energy from orbitals=-3.434123792386D+01 Exact polarizability: 160.789 0.002 107.374 -19.751 0.000 61.764 Approx polarizability: 131.070 0.005 83.337 -27.274 -0.003 56.608 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 --- -486.7465 -2.0218 -1.0530 -0.1804 -0.0181 0.8854 Low frequencies --- 1.3906 73.6317 77.7263 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2236577 77.6702328 29.4597778 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 -- -486.7465 73.6317 77.7263 Red. masses -- 5.9712 7.6308 6.2038 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2136 3.4702 1.5991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 16 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9818 149.9381 165.3614 Red. masses -- 6.5301 10.1513 4.0957 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4824 4.9923 16.4816 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 0.04 0.01 0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 0.10 0.02 0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 0.11 0.07 0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 15 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 16 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6231 241.4492 287.6723 Red. masses -- 5.2896 13.2233 3.8461 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2476 83.8584 24.9287 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.38 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 16 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2193 410.2186 442.5067 Red. masses -- 3.6333 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4959 0.5062 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 16 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2676 486.3403 558.3668 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1063 0.3612 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 0.00 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2376 729.4344 741.3231 Red. masses -- 3.1356 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3471 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.31 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 15 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 16 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0146 820.6283 859.5510 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9850 2.3840 6.3410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 16 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3084 944.5330 955.8809 Red. masses -- 1.4649 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6572 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.12 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.02 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.02 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 16 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6630 976.2034 985.6463 Red. masses -- 1.6689 2.9036 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3493 194.9063 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 0.06 0.00 -0.02 16 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1299 1049.1254 1103.5223 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3946 2.1927 3.3082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 0.09 0.03 0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 14 1 0.30 0.19 0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 1 0.25 0.15 0.36 0.29 0.11 0.31 -0.04 0.01 0.03 16 1 0.25 -0.14 0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 17 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0166 1193.3625 1223.1877 Red. masses -- 1.3488 1.0583 17.7466 Frc consts -- 1.0786 0.8880 15.6441 IR Inten -- 11.2420 1.5596 220.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8156 1304.7026 1314.1161 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4147 56.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7703 1381.9495 1449.3536 Red. masses -- 2.0055 1.9510 6.6483 Frc consts -- 2.1687 2.1953 8.2282 IR Inten -- 0.1102 1.9086 28.8953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 16 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3983 1640.6034 1652.0061 Red. masses -- 7.0138 9.5786 9.8628 Frc consts -- 9.7039 15.1900 15.8589 IR Inten -- 73.3835 3.5653 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 0.00 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.08 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 16 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2874 2698.7240 2702.1271 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4871 17.2304 90.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.43 0.38 -0.14 -0.41 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0359 2748.4197 2753.7107 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4809 53.1418 58.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 16 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0138 2761.6567 2770.5876 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1171 249.3889 21.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 15 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 -0.06 0.52 -0.12 16 1 0.07 0.55 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.971042574.173952756.96442 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00005 Z 0.02125 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70110 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.83 140.97 215.73 237.92 (Kelvin) 327.50 347.39 413.90 526.91 590.21 636.67 646.40 699.73 803.36 1018.99 1049.49 1066.60 1169.75 1180.70 1236.70 1286.71 1358.97 1375.30 1376.42 1404.54 1418.12 1474.93 1509.46 1587.72 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.31 2085.29 2204.78 2360.46 2376.87 2488.06 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188574D-43 -43.724518 -100.679423 Total V=0 0.613618D+17 16.787898 38.655564 Vib (Bot) 0.243485D-57 -57.613527 -132.660048 Vib (Bot) 1 0.279959D+01 0.447095 1.029473 Vib (Bot) 2 0.265052D+01 0.423331 0.974756 Vib (Bot) 3 0.209536D+01 0.321258 0.739725 Vib (Bot) 4 0.135238D+01 0.131097 0.301862 Vib (Bot) 5 0.122052D+01 0.086546 0.199279 Vib (Bot) 6 0.866179D+00 -0.062392 -0.143664 Vib (Bot) 7 0.811562D+00 -0.090678 -0.208794 Vib (Bot) 8 0.665602D+00 -0.176785 -0.407063 Vib (Bot) 9 0.498410D+00 -0.302413 -0.696332 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841144 Vib (Bot) 11 0.389883D+00 -0.409066 -0.941909 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342013D+00 -0.465957 -1.072907 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277281 Vib (V=0) 0.792298D+03 2.898889 6.674938 Vib (V=0) 1 0.334389D+01 0.524252 1.207135 Vib (V=0) 2 0.319727D+01 0.504779 1.162297 Vib (V=0) 3 0.265419D+01 0.423932 0.976139 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181897D+01 0.259825 0.598269 Vib (V=0) 6 0.150013D+01 0.176130 0.405554 Vib (V=0) 7 0.145322D+01 0.162332 0.373784 Vib (V=0) 8 0.133248D+01 0.124661 0.287043 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110578D+01 0.043670 0.100554 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904680D+06 5.956495 13.715337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021730 -0.000015468 0.000004208 2 6 0.000025137 -0.000037312 -0.000006273 3 6 0.000000483 -0.000002337 -0.000000146 4 6 -0.000001958 -0.000000796 0.000002759 5 6 -0.000001324 0.000000629 0.000002296 6 6 -0.000000716 0.000003366 -0.000000063 7 6 0.000032405 0.000024776 -0.000009564 8 6 -0.000024604 0.000020083 0.000012754 9 1 -0.000000139 0.000000010 0.000000065 10 1 -0.000000111 -0.000000390 -0.000000510 11 1 -0.000000313 0.000000466 -0.000000996 12 1 -0.000000505 0.000000092 -0.000000031 13 1 -0.000001641 -0.000000084 0.000002720 14 1 0.000000147 0.000004682 0.000000376 15 1 -0.000002952 0.000002811 -0.000002167 16 1 0.000003134 0.000004436 0.000000791 17 16 -0.000002489 -0.000013347 -0.000005551 18 8 -0.000000834 0.000002630 0.000000855 19 8 -0.000001991 0.000005754 -0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037312 RMS 0.000010349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034778 RMS 0.000005426 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04198 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31692 0.35718 0.39205 0.42879 Eigenvalues --- 0.49758 0.52288 0.57015 0.60772 0.63732 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56796 -0.56795 -0.24224 0.24222 -0.19985 D12 A31 A29 A23 R5 1 0.19984 0.12037 0.10382 0.10382 0.09793 Angle between quadratic step and forces= 74.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011585 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00001 0.00000 0.00004 0.00004 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59696 0.00003 0.00000 0.00007 0.00007 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59710 -0.00003 0.00000 -0.00007 -0.00007 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R17 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R18 4.47488 0.00000 0.00000 -0.00005 -0.00005 4.47484 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A3 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09120 0.00000 0.00000 -0.00006 -0.00006 2.09115 A6 2.11846 0.00000 0.00000 0.00005 0.00005 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 2.11519 0.00001 0.00000 0.00002 0.00002 2.11521 A21 1.59448 -0.00001 0.00000 -0.00007 -0.00007 1.59440 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.44612 0.00000 0.00000 0.00002 0.00002 1.44614 A24 1.97787 0.00000 0.00000 0.00001 0.00001 1.97789 A25 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A26 2.11519 -0.00001 0.00000 0.00001 0.00001 2.11521 A27 1.59442 0.00001 0.00000 -0.00001 -0.00001 1.59440 A28 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44618 0.00000 0.00000 -0.00003 -0.00003 1.44614 A30 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.86936 -0.00001 0.00000 0.00005 0.00005 1.86940 A33 1.98269 0.00000 0.00000 -0.00028 -0.00028 1.98242 A34 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A35 1.98228 0.00000 0.00000 0.00013 0.00013 1.98242 A36 2.24417 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.96241 0.00000 0.00000 -0.00003 -0.00003 -2.96244 D3 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.02540 0.00000 0.00000 0.00005 0.00005 -0.02534 D6 3.13336 0.00000 0.00000 0.00004 0.00004 3.13341 D7 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64294 0.00000 0.00000 -0.00003 -0.00003 0.64290 D10 -2.86159 0.00000 0.00000 0.00001 0.00001 -2.86157 D11 -0.79321 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D12 -2.68404 0.00000 0.00000 -0.00004 -0.00004 -2.68408 D13 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D14 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D15 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 -0.64302 0.00000 0.00000 0.00011 0.00011 -0.64290 D20 2.86145 0.00000 0.00000 0.00012 0.00012 2.86157 D21 0.79315 0.00000 0.00000 0.00007 0.00007 0.79322 D22 2.68395 0.00000 0.00000 0.00013 0.00013 2.68408 D23 -0.09477 0.00000 0.00000 0.00014 0.00014 -0.09463 D24 -2.16306 0.00000 0.00000 0.00008 0.00008 -2.16298 D25 -0.02604 0.00000 0.00000 0.00004 0.00004 -0.02600 D26 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13664 0.00000 0.00000 -0.00005 -0.00005 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.87971 -0.00001 0.00000 0.00002 0.00002 0.87973 D38 2.68142 0.00000 0.00000 0.00009 0.00009 2.68151 D39 -1.02159 -0.00001 0.00000 -0.00017 -0.00017 -1.02176 D40 -1.28911 0.00000 0.00000 0.00003 0.00003 -1.28909 D41 0.51260 0.00000 0.00000 0.00010 0.00010 0.51270 D42 3.09278 0.00000 0.00000 -0.00016 -0.00016 3.09261 D43 3.06232 0.00000 0.00000 0.00001 0.00001 3.06233 D44 -1.41915 0.00000 0.00000 0.00008 0.00008 -1.41907 D45 1.16103 0.00000 0.00000 -0.00019 -0.00019 1.16084 D46 -0.87963 -0.00001 0.00000 -0.00010 -0.00010 -0.87973 D47 -2.68138 0.00000 0.00000 -0.00013 -0.00013 -2.68151 D48 1.02218 -0.00001 0.00000 -0.00042 -0.00042 1.02176 D49 1.28921 -0.00001 0.00000 -0.00013 -0.00013 1.28909 D50 -0.51254 0.00000 0.00000 -0.00016 -0.00016 -0.51270 D51 -3.09216 0.00000 0.00000 -0.00045 -0.00045 -3.09261 D52 -3.06221 0.00000 0.00000 -0.00012 -0.00012 -3.06233 D53 1.41923 0.00000 0.00000 -0.00016 -0.00016 1.41907 D54 -1.16040 0.00000 0.00000 -0.00045 -0.00045 -1.16084 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.945790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.368 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8122 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3831 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8172 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3788 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4379 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1547 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1915 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3567 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7787 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8566 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3238 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1557 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1917 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3533 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.7785 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8598 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3219 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.1062 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.5998 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1047 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5764 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0021 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7338 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7379 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4551 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5285 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0213 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8376 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9568 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4475 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7844 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4212 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9306 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4526 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5312 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0198 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9639 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8422 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9489 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4443 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7792 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4297 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9343 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4921 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.801 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7163 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4911 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1719 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4035 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6341 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5326 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.8608 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.3698 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.2031 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4581 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.3112 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.5221 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.3992 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6319 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5666 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8663 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3663 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1678 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4516 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3157 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.4858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.8069047329,0.7423547371,-0.4180720469|C,- 0.7945261814,-0.7167457894,-0.462173916|C,-1.9692870131,-1.4255518092, 0.0290161611|C,-3.0563103477,-0.758678469,0.4866654569|C,-3.0685712816 ,0.6885882728,0.5304447757|C,-1.9932339435,1.4002007767,0.1144660232|C ,0.3481465865,1.4433051202,-0.6692665899|C,0.3721244038,-1.3817066236, -0.7546135241|H,-1.9423370233,-2.5146419573,-0.0029371189|H,-3.9438180 246,-1.2848705113,0.836718317|H,-3.9646670133,1.1775640543,0.911231425 6|H,-1.9847319667,2.4895307932,0.1483908852|H,1.0909339132,1.150780214 8,-1.4053881905|H,1.109485227,-1.0328465439,-1.4713642082|H,0.48239409 94,-2.4399002432,-0.5469047864|H,0.4406178582,2.4887637761,-0.39811460 54|S,1.5965114709,-0.0022632406,0.7304672524|O,2.9437582331,0.02321629 35,0.264685794|O,1.121461736,-0.0472688513,2.0720668952||Version=EM64W -G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.634e-010|RMSF=1.035e-005|Zer oPoint=0.1315581|Thermal=0.1419986|Dipole=-1.216411,0.0158546,-0.84720 06|DipoleDeriv=-0.2646075,0.0831774,-0.2674401,-0.5980172,-0.074886,-0 .1689274,0.035501,0.0149699,0.0929987,-0.2728862,-0.0704234,-0.2747161 ,0.5914437,-0.0744257,0.1538752,0.0716944,-0.0243455,0.1016833,0.04972 16,0.1113445,0.0641504,0.016269,-0.3040823,0.0130452,-0.1012538,-0.102 7954,-0.2451269,-0.3793306,0.0169192,0.0007284,0.2273972,0.0078,0.0636 337,0.0910808,0.0258363,-0.1129896,-0.3751159,-0.0235625,0.0005239,-0. 2391192,0.0081554,-0.0561051,0.0773472,-0.0168999,-0.1179518,0.0519986 ,-0.1088054,0.0577271,-0.0040471,-0.3112826,-0.0159543,-0.1036773,0.09 69883,-0.2399061,0.0485851,-0.2158566,0.2966529,-0.1705038,-0.467534,- 0.0695564,0.1715927,-0.0536619,-0.3744113,0.0414264,0.2067444,0.307968 8,0.1684543,-0.4683757,0.0686721,0.1806463,0.0509259,-0.3673642,0.0843 199,0.0180621,0.0268913,0.0349623,0.309167,0.0221371,0.0302413,-0.0004 987,0.1435275,0.2957672,0.0428088,-0.0303541,0.1406848,0.1116291,-0.03 73624,-0.055797,-0.0176338,0.1639945,0.2987705,-0.0376875,-0.033392,-0 .1338482,0.1055519,0.0333742,-0.0643687,0.0131734,0.1670793,0.0853118, -0.0234527,0.0259233,-0.0405181,0.3088446,-0.0116503,0.0278664,0.01103 35,0.1428471,0.1333487,0.1288812,-0.0949148,0.0266229,0.0352081,0.0250 957,-0.1212635,-0.0752183,0.2011709,0.1359099,-0.1212606,-0.1019248,-0 .0174529,0.0303877,-0.0369912,-0.1236844,0.0628417,0.2035226,0.1417327 ,-0.0586112,0.0108264,-0.0456496,0.3532279,0.056556,0.0471903,-0.09150 28,0.1658793,0.1400499,0.0542489,0.0150921,0.0391635,0.3520572,-0.0451 193,0.0480813,0.1035109,0.1686895,1.9203924,0.0068684,-0.0747251,0.009 9319,1.3746935,-0.011284,-0.1791154,-0.0123381,1.7198125,-1.5903475,-0 .0069103,-0.0370387,-0.0177742,-0.6544006,-0.001164,0.3297689,0.001873 6,-0.6228938,-0.5451691,-0.0024878,0.108119,0.011936,-0.6416849,0.0177 911,-0.3619742,0.0137415,-1.1905476|Polar=162.8914947,0.8700228,107.34 10485,-13.2843383,1.3231954,59.6932439|HyperPolar=-431.3706713,4.77551 98,-70.5979862,-1.3780502,-238.7688885,1.3881547,-3.6106903,-183.96643 72,3.5915693,-177.0040087|PG=C01 [X(C8H8O2S1)]|NImag=1||0.67922369,0.0 5996729,0.61908187,-0.16411799,0.01741929,0.21488542,-0.09376107,-0.03 593965,0.01213461,0.68090134,0.03747469,-0.23055857,-0.01552334,-0.048 82896,0.61803444,0.01416534,0.00619844,-0.07282367,-0.16723351,0.00419 237,0.21409210,0.02157482,-0.01926064,-0.00673461,-0.16260826,-0.09065 169,0.04453196,0.66010560,-0.02416327,-0.03262479,0.01032259,-0.095235 26,-0.12105726,0.04225778,-0.10554879,0.59214435,-0.00721903,0.0038337 3,0.00791162,0.03476854,0.04259231,-0.08371211,-0.21396063,0.04900311, 0.22553984,-0.01768409,-0.00232380,0.00524736,-0.06758157,0.00150604,0 .02828878,-0.34902861,0.19360923,0.12165454,0.64344221,0.02733300,0.00 047180,-0.00906873,0.03283632,0.01161939,-0.01171846,0.13760270,-0.179 08809,-0.05727715,-0.09779468,0.61512643,0.00570302,0.00070166,-0.0056 2615,0.03110605,0.00029516,-0.00653256,0.12062387,-0.08145576,-0.11019 790,-0.20836823,0.05200834,0.22442677,-0.06694616,-0.00453062,0.027896 47,-0.01725060,0.00171055,0.00521131,0.01309502,0.02829095,-0.00258746 ,-0.07132409,0.03226914,0.00251217,0.63990547,-0.03597736,0.01019884,0 .01322885,-0.02792319,-0.00049423,0.00947908,0.06582242,-0.04501998,-0 .02861008,-0.02908826,-0.26488688,0.00605348,0.11055981,0.62371197,0.0 2901745,0.00124766,-0.00574883,0.00404007,-0.00029441,-0.00509423,-0.0 0050073,-0.01292772,0.00619487,0.00085960,-0.01793767,-0.06819089,-0.2 0136797,-0.03141714,0.21938058,-0.16570213,0.08697478,0.05063165,0.020 81815,0.02052361,-0.00533409,-0.03089538,0.00129276,0.01306832,0.01466 879,-0.06463543,-0.00463773,-0.34325006,-0.14731065,0.11065366,0.65629 631,0.09213773,-0.11275765,-0.04330405,0.02544981,-0.03086032,-0.01279 449,-0.00249279,-0.00655242,0.00076958,-0.02703767,-0.04890855,0.00959 541,-0.20328692,-0.19309478,0.07857975,0.11930536,0.60074059,0.0411735 6,-0.04380198,-0.08891970,-0.00563330,-0.00631268,0.00690239,0.0129651 4,-0.00058985,-0.00586957,-0.00471763,0.02525929,0.00850846,0.10870748 ,0.05439417,-0.10197273,-0.20650158,-0.02997568,0.22076477,-0.28677115 ,-0.12375879,0.05374045,0.04083019,-0.07722593,-0.01586295,-0.01815363 ,-0.00140095,0.01130701,0.00996904,-0.02108569,-0.00404665,0.01077116, 0.02659519,-0.00289119,-0.07742339,-0.00382435,0.03627709,0.49016439,- 0.19180876,-0.17809683,0.03385109,-0.03075317,-0.03644180,0.00582849,0 .00097048,-0.00298175,-0.00004464,-0.00045403,0.00005365,0.00029960,0. 00205596,-0.00026607,-0.00078040,0.00067958,0.00888583,0.00190954,0.19 758175,0.48475412,0.09589884,0.05673742,-0.07779115,0.01640606,-0.0135 2671,0.00169709,-0.00523544,-0.00095239,0.00580032,0.00285747,-0.00610 339,-0.00110501,0.00471547,0.00509744,0.00006863,0.01415117,0.00410755 ,0.00415578,-0.20958192,0.04777439,0.22898634,0.03898244,0.07930602,-0 .01101719,-0.29184447,0.11821750,0.06161972,-0.07742323,0.00016285,0.0 3642010,0.01125266,-0.02617805,-0.00449957,0.00960105,0.02145504,-0.00 275492,-0.01815353,0.00045878,0.01136458,-0.06045972,0.00601925,-0.023 78941,0.49648757,0.03099239,-0.03490889,-0.00832664,0.18357843,-0.1671 1805,-0.03840525,-0.00299693,0.00920783,-0.00098729,-0.00214662,-0.000 48780,0.00069862,0.00044936,0.00006933,-0.00029778,-0.00091087,-0.0030 1240,-0.00029508,-0.00544056,-0.00910657,-0.00649799,-0.18435082,0.483 28686,0.01805670,0.01154751,0.00202377,0.10818282,-0.06053803,-0.08353 424,0.01410476,-0.00356163,0.00383846,0.00467331,-0.00503602,-0.000192 65,0.00278023,0.00621004,-0.00075043,-0.00530221,0.00033028,0.00583077 ,-0.02424112,0.00615502,-0.01020095,-0.22036498,-0.03588682,0.22396417 ,-0.00191078,-0.00054855,0.00175912,-0.00493055,-0.02604949,0.00442947 ,-0.03489109,0.00410046,-0.00267650,-0.00561339,0.02784151,0.00540839, -0.00089877,0.00089465,0.00370606,0.00015476,-0.00008224,-0.00010150,0 .00002503,-0.00060089,-0.00017122,-0.00140059,-0.00064704,0.00015424,0 .05108706,-0.00117006,0.00027844,0.00066875,-0.01343148,-0.02483464,0. 00515467,0.00417891,-0.21851903,-0.00516391,0.01482709,-0.02797834,-0. 00688139,0.00124846,-0.00050850,-0.00062510,0.00010405,0.00056025,-0.0 0010616,0.00004710,-0.00018727,-0.00021191,-0.00066115,-0.00068424,-0. 00008323,-0.00596379,0.27132530,0.00133401,0.00107075,0.00141132,0.005 40688,0.00946093,0.00461447,-0.00301519,-0.00527349,-0.04037932,0.0051 5642,-0.01171891,0.00388057,0.00346972,-0.00095932,0.00650639,0.000290 87,-0.00010105,-0.00014834,-0.00023636,0.00012257,-0.00020297,-0.00007 204,0.00058706,-0.00077726,-0.01175293,0.00713941,0.02751734,0.0003158 1,0.00050433,-0.00015521,-0.00045786,0.00039300,0.00351949,-0.03577503 ,-0.00431209,0.01678113,-0.15783505,-0.07293120,0.04556277,-0.00121290 ,-0.01037339,0.00297512,0.00029870,0.00041735,0.00075105,-0.00035325,0 .00018147,-0.00027893,-0.00039891,-0.00014389,-0.00014856,-0.00061517, 0.00070329,-0.00065828,0.19530715,0.00013957,0.00023583,-0.00010772,0. 00112748,-0.00117423,-0.00050306,0.00874520,0.00738742,-0.00363434,-0. 07279083,-0.07718298,0.02890380,-0.02345193,-0.02958876,0.00869304,0.0 0049499,-0.00305536,-0.00035191,-0.00009032,0.00017853,-0.00003790,0.0 0035054,0.00009445,-0.00025541,0.00081475,0.00057494,-0.00026369,0.085 33706,0.10343687,-0.00004970,0.00019394,0.00011890,0.00377280,-0.00080 538,0.00656505,0.01727221,0.00178063,-0.00114099,0.04535535,0.02897124 ,-0.06012657,0.00269431,0.00336062,0.00582995,0.00063753,-0.00036185,0 .00168219,-0.00025143,-0.00012990,-0.00033196,-0.00018585,0.00028519,- 0.00048540,-0.00067816,-0.00019583,-0.00200771,-0.06823603,-0.03285434 ,0.05021498,-0.00042800,-0.00059182,0.00348460,0.00032643,-0.00049228, -0.00018710,0.00031402,-0.00040464,0.00072255,-0.00179032,0.01063327,0 .00377542,-0.16022821,0.06859256,0.05033742,-0.03566979,0.00256428,0.0 1692173,-0.00039598,0.00014456,-0.00014457,-0.00035161,-0.00017326,-0. 00029048,0.00000229,0.00008472,-0.00016713,0.00067664,-0.00025370,-0.0 0034204,0.19809498,-0.00134036,-0.00125773,0.00008988,-0.00013485,0.00 022981,0.00011180,-0.00047520,-0.00309698,0.00007552,0.02370758,-0.028 15841,-0.01071208,0.06846501,-0.07128374,-0.02883983,-0.01050132,0.007 12234,0.00442413,-0.00034671,0.00009081,0.00028806,0.00009641,0.000165 42,0.00006319,0.00040995,-0.00023154,-0.00015208,0.00029698,-0.0006829 0,-0.00014042,-0.07940171,0.09656179,0.00368749,0.00039604,0.00661928, -0.00005490,-0.00018781,0.00011419,0.00060456,0.00008340,0.00170847,0. 00419524,-0.00537754,0.00497705,0.05012312,-0.02891114,-0.06363185,0.0 1671445,-0.00098861,-0.00098217,-0.00020188,-0.00025361,-0.00048486,-0 .00024808,0.00015580,-0.00032022,-0.00016533,-0.00002157,-0.00035741,- 0.00032734,0.00009338,-0.00000047,-0.07379603,0.03454199,0.05430256,-0 .00559981,0.02604881,0.00610679,-0.00193792,0.00040237,0.00179966,0.00 015566,0.00008157,-0.00009882,-0.00085874,-0.00112173,0.00363775,-0.00 489245,-0.02771464,0.00362786,-0.03480618,-0.00081997,-0.00282113,-0.0 0142170,0.00062381,0.00019119,0.00001555,0.00061372,-0.00013808,-0.000 13441,0.00004774,-0.00033019,0.00001041,-0.00039499,-0.00019012,-0.000 58985,-0.00079152,-0.00073128,0.05093567,0.01339222,-0.02318384,-0.006 76849,0.00104881,0.00041293,-0.00070000,-0.00012846,0.00054439,0.00014 666,-0.00146062,-0.00062270,0.00025701,-0.01470577,-0.02970899,0.00494 639,-0.00087787,-0.21857961,-0.00566886,0.00065158,-0.00063221,0.00009 440,-0.00002978,-0.00018291,0.00021007,-0.00002597,-0.00023848,0.00003 638,-0.00007019,-0.00025042,0.00002525,-0.00068147,0.00051316,0.000337 28,0.00292989,0.27145888,0.00639191,-0.01106450,0.00363137,0.00141959, -0.00110866,0.00130393,0.00028202,0.00014783,-0.00013327,0.00337471,0. 00058739,0.00657991,0.00408039,0.00978547,0.00489024,-0.00316486,-0.00 556490,-0.04040353,-0.00002225,-0.00057987,-0.00080692,-0.00023652,-0. 00012578,-0.00019765,-0.00033202,-0.00000806,-0.00079922,-0.00017444,0 .00015597,-0.00034669,-0.00070590,0.00040556,-0.00197123,-0.01148681,0 .00742760,0.02753506,-0.03660579,-0.00569015,0.02183787,-0.00483713,0. 00351807,0.00025283,0.00151460,0.00037539,-0.00090705,-0.00079793,0.00 158890,0.00042869,-0.00120828,-0.00181854,0.00030273,0.00171182,-0.001 79746,0.00190798,-0.11051870,0.03371589,0.08777517,0.00419260,0.000310 30,0.00232887,0.00000046,-0.00003637,-0.00004502,0.00002189,-0.0000109 5,0.00002512,-0.00023447,0.00001656,-0.00017660,0.00008825,-0.00010152 ,-0.00000476,0.14557660,-0.00634307,0.00967094,0.00679133,0.00227441,- 0.00348556,0.00024889,-0.00110946,-0.00010021,0.00032932,0.00071617,-0 .00102681,-0.00034693,0.00033724,0.00169277,-0.00016870,-0.00338156,-0 .00047578,-0.00085989,0.02807444,-0.04610240,-0.03742832,-0.00388260,- 0.00213203,-0.00117815,0.00005795,0.00003113,0.00002615,-0.00006492,-0 .00004056,0.00003554,0.00011371,-0.00006500,0.00019592,0.00002520,0.00 001453,0.00000252,-0.03526078,0.05573766,0.00402222,-0.00711706,-0.001 50344,-0.00568972,0.00640177,0.00011379,0.00222100,0.00008834,-0.00131 028,-0.00105840,0.00251651,0.00066169,-0.00158813,-0.00261888,0.000466 69,0.00463624,-0.00062532,0.00253262,0.10404325,-0.03830437,-0.1161752 5,0.00748359,0.00093025,0.00295591,-0.00002431,0.00010783,-0.00001710, 0.00008714,0.00005224,0.00001144,-0.00005287,-0.00007611,-0.00044674,- 0.00001234,-0.00016951,0.00000965,-0.11066706,0.03709522,0.13642737,-0 .00474198,-0.00355348,0.00004534,-0.03678004,0.00357586,0.02222157,0.0 0162722,0.00171571,0.00200026,-0.00123338,0.00174971,0.00040723,-0.000 75950,-0.00160885,0.00032695,0.00150276,-0.00029310,-0.00092246,0.0041 3751,-0.00034424,0.00229228,-0.10936445,-0.03995692,0.08487897,0.00008 697,0.00010289,0.00000153,-0.00023238,-0.00000887,-0.00017416,0.000020 63,0.00001040,0.00002640,0.00000078,0.00003848,-0.00004234,0.00026144, 0.00032079,-0.00080596,0.14424926,-0.00195755,-0.00316492,-0.00044049, 0.00530736,0.00977343,-0.00574220,0.00313263,-0.00047284,0.00070868,-0 .00028772,0.00154652,0.00023948,-0.00064919,-0.00092904,0.00025839,0.0 0100102,-0.00006801,-0.00027043,0.00353140,-0.00207619,0.00091223,-0.0 3530544,-0.05216581,0.04279433,-0.00002296,0.00000576,-0.00000281,-0.0 0011320,-0.00006119,-0.00017553,0.00006049,-0.00003389,-0.00003789,-0. 00005701,0.00003876,-0.00002350,-0.00026010,-0.00041160,-0.00011199,0. 04330722,0.06193130,-0.00570705,-0.00669324,-0.00030232,0.00424410,0.0 0786356,-0.00142911,0.00482286,0.00052110,0.00261443,-0.00165160,0.002 65569,0.00063870,-0.00105608,-0.00262915,0.00052422,0.00228532,0.00002 468,-0.00133034,0.00772469,-0.00110633,0.00295781,0.10144183,0.0439475 3,-0.11126992,-0.00001663,0.00016898,0.00001982,-0.00006126,0.00009851 ,-0.00045262,0.00009181,-0.00005349,0.00000601,-0.00002600,-0.00010481 ,-0.00002502,-0.00082492,0.00009074,-0.00029376,-0.10761972,-0.0434882 8,0.13155853,-0.00128831,0.00062837,0.00337911,-0.00689490,0.03068898, -0.00152675,-0.00211997,0.00057550,-0.00092395,0.00038802,-0.00023989, -0.00012462,0.00005427,0.00036842,-0.00013484,-0.00023861,0.00058449,0 .00009985,-0.00007353,-0.00068920,-0.00031120,-0.03812406,0.01538070,- 0.00542961,-0.00088594,-0.00016114,0.00032828,0.00000611,-0.00005638,0 .00015288,0.00000316,-0.00000548,0.00001429,-0.00006736,0.00008716,0.0 0015484,0.00011601,-0.00000852,-0.00000995,0.00244992,-0.01354712,0.00 703139,0.04648480,0.00208209,-0.00063082,0.00153298,0.01852172,-0.0249 5802,0.00038724,-0.00010773,-0.00017657,-0.00047923,-0.00023398,-0.000 56400,-0.00003060,0.00008564,0.00011053,-0.00006595,-0.00033665,-0.000 00208,-0.00014320,0.00008023,0.00036742,-0.00018029,0.01647958,-0.2157 3078,0.03469248,0.00000305,0.00046758,0.00006397,0.00014473,0.00014874 ,0.00002345,0.00006293,-0.00004939,0.00000914,0.00007048,-0.00008117,0 .00007704,-0.00017411,0.00013273,0.00028617,-0.00331844,-0.01263579,0. 00918691,-0.03161876,0.25710020,0.00188820,-0.00019624,0.00500947,0.00 494140,-0.00484871,0.00478521,-0.00164853,-0.00072975,-0.00205267,0.00 054247,-0.00054478,-0.00025431,0.00009100,0.00068058,-0.00018382,-0.00 041441,0.00022248,-0.00012469,-0.00045475,-0.00074581,-0.00056021,-0.0 0768088,0.03710353,-0.04466556,0.00033993,-0.00005889,0.00030388,0.000 05247,-0.00005271,0.00028245,0.00003829,-0.00000247,0.00003432,0.00003 891,0.00001838,0.00020789,0.00030835,-0.00027488,-0.00000627,0.0046848 2,0.01545547,-0.00019438,-0.00244476,-0.04377138,0.03649382,-0.0060688 2,-0.03022480,-0.00334205,-0.00123984,-0.00084291,0.00336333,-0.000234 50,-0.00059339,0.00006161,0.00006191,-0.00036068,-0.00015814,0.0003798 5,0.00026306,-0.00010973,-0.00211268,-0.00055046,-0.00096689,-0.037639 52,-0.01207542,-0.00558461,-0.00008376,0.00069963,-0.00027264,-0.00006 461,-0.00009616,0.00015072,0.00000415,0.00000550,0.00001483,0.00000776 ,0.00004466,0.00015639,-0.00088775,0.00011808,0.00033778,0.00216704,0. 01333122,0.00800258,0.00011308,0.00000865,-0.00000471,-0.00003713,-0.0 0011909,-0.00008428,0.04547217,-0.01846466,-0.02595023,-0.00226100,-0. 00220244,-0.00058207,-0.00181255,0.00035664,-0.00000177,0.00015241,-0. 00009229,0.00013822,0.00008312,0.00021762,-0.00058896,0.00000796,0.000 17450,-0.00026178,0.00057207,-0.01303899,-0.21126809,-0.04483132,-0.00 006091,0.00031883,0.00022758,-0.00007250,-0.00007720,-0.00009159,-0.00 006421,-0.00004968,-0.00001397,-0.00014996,0.00014571,-0.00002903,-0.0 0004650,0.00046879,-0.00004839,0.00325911,-0.01083125,-0.00971007,0.00 015511,0.00013576,-0.00027755,0.00012619,-0.00018173,0.00034366,0.0282 0983,0.25205240,0.00375738,0.00308949,0.00494813,0.00175779,-0.0001087 1,0.00491184,-0.00038952,-0.00022182,-0.00012945,0.00009687,-0.0006592 6,-0.00021981,0.00054678,0.00053348,-0.00022049,-0.00165262,0.00081046 ,-0.00197435,-0.00785563,-0.04728010,-0.04961379,-0.00047174,0.0007902 3,-0.00050147,0.00003501,-0.00003491,0.00020119,0.00003447,-0.00000196 ,0.00003364,0.00004274,0.00004526,0.00028382,0.00033738,0.00007450,0.0 0030447,0.00514916,-0.01602295,-0.00171577,0.00031354,0.00028865,-0.00 000626,-0.00007101,-0.00035474,-0.00002118,-0.00149064,0.05672470,0.04 255907,-0.05654434,-0.02987857,-0.00034017,-0.05672144,0.02885777,0.00 147734,0.01407280,0.00187215,-0.00885839,-0.00605594,0.01358994,0.0027 8477,-0.00584731,-0.01382632,0.00196270,0.01414860,-0.00110222,-0.0089 6867,0.04334081,-0.00977940,0.02776761,0.04303042,0.00900313,0.0282545 9,-0.00013055,-0.00028008,-0.00008717,-0.00019750,-0.00023588,0.000234 81,-0.00019637,0.00021492,0.00024608,-0.00014090,0.00027974,-0.0000714 2,0.00052034,0.00446925,-0.01133336,0.00061936,-0.00376034,-0.01140005 ,0.00069983,-0.00273842,-0.00041852,0.00060957,0.00283568,-0.00028533, 0.50451947,0.01985436,0.00257516,0.00232196,-0.01779826,0.00077712,-0. 00279943,0.00269218,0.00049213,-0.00099322,-0.00123424,-0.00063648,0.0 0035349,0.00150524,0.00002831,-0.00045586,-0.00333957,0.00041632,0.001 43511,-0.01039452,-0.01020254,-0.00543497,0.00765193,-0.01080836,0.004 21070,-0.00033325,0.00017277,-0.00007463,0.00027834,0.00018557,-0.0001 3676,-0.00028227,0.00016203,0.00012167,0.00031882,0.00016630,0.0000556 8,0.00210631,-0.00148191,0.01126369,-0.00153516,-0.00021474,-0.0100889 4,-0.00245678,-0.00371634,-0.00223272,0.00254422,-0.00387452,0.0019025 6,0.01380416,0.05249282,-0.04989551,-0.03632725,0.00879812,-0.05163860 ,0.03497538,0.01079798,0.01478012,0.00165010,-0.00943793,-0.00630812,0 .01405881,0.00252261,-0.00598492,-0.01431135,0.00163935,0.01461849,-0. 00080230,-0.00943721,0.06079002,-0.01074533,0.01739544,0.06116052,0.01 007163,0.01831495,0.00014193,-0.00021434,0.00045423,-0.00002332,-0.000 25170,0.00048000,-0.00004433,0.00023183,0.00050223,0.00015793,0.000199 02,0.00047037,-0.00913868,0.01257451,-0.02282544,-0.00904458,-0.011358 86,-0.02419140,-0.00025715,-0.00219061,0.00145237,-0.00014137,0.001863 01,0.00169811,-0.32873287,-0.01623935,0.49200248,-0.00026041,-0.000890 31,-0.00036216,-0.00028882,0.00089797,-0.00031483,0.00038104,-0.000071 01,-0.00014177,-0.00072279,0.00045000,0.00030715,-0.00070988,-0.000487 24,0.00027847,0.00037633,0.00008706,-0.00013878,-0.00299261,0.00244914 ,-0.00298322,-0.00292651,-0.00234044,-0.00315229,0.00001897,0.00047020 ,0.00003201,0.00042212,0.00031829,-0.00016796,0.00042554,-0.00029925,- 0.00018577,0.00002798,-0.00047032,0.00000334,-0.00210161,0.00048727,0. 00036663,-0.00209584,-0.00053327,0.00033489,-0.00035631,0.00110375,0.0 0009802,-0.00033147,-0.00111583,0.00002520,-0.42069003,-0.00852019,0.1 6753240,0.44549216,-0.00110361,0.00029489,-0.00032629,0.00086096,0.000 53243,0.00039820,-0.00021986,-0.00007237,-0.00009940,0.00027786,0.0003 3233,-0.00000696,-0.00033483,0.00023179,0.00004206,0.00031671,-0.00007 668,0.00003711,0.00205836,0.00141499,-0.00118487,-0.00165139,0.0014274 8,0.00126812,0.00006459,-0.00002701,-0.00001256,-0.00009800,-0.0000663 8,0.00004862,0.00011096,-0.00006853,-0.00005420,-0.00006295,-0.0000415 5,0.00001411,-0.00027107,-0.00056838,-0.00014524,0.00012343,-0.0006447 8,0.00008268,0.00034329,0.00018083,-0.00033414,-0.00035928,0.00012495, 0.00035976,-0.00759092,-0.01305186,0.00306363,0.00856487,0.00729602,0. 00386450,0.00395350,-0.00078525,0.00398874,-0.00380730,-0.00099781,-0. 00152358,-0.00014370,0.00093337,0.00070510,-0.00143197,-0.00026797,0.0 0066182,0.00147590,-0.00017845,-0.00150944,0.00005657,0.00094365,-0.00 806165,0.00262239,-0.00082632,-0.00812623,-0.00262070,-0.00090820,-0.0 0000722,-0.00007939,-0.00005827,-0.00008207,-0.00003337,-0.00002367,-0 .00007622,0.00002938,-0.00002487,-0.00001240,0.00008057,-0.00005256,0. 00203869,-0.00108145,0.00050271,0.00203178,0.00104625,0.00057333,0.000 13775,-0.00015770,-0.00027247,0.00011378,0.00018468,-0.00024066,0.1371 6169,0.00280910,-0.06724381,-0.16044631,-0.00365180,0.08274535,0.00421 926,0.00376124,-0.00019470,0.00426152,-0.00367472,-0.00042224,-0.00171 354,-0.00034768,0.00059371,0.00074464,-0.00154970,-0.00042588,0.000722 69,0.00158011,-0.00033208,-0.00172694,0.00028254,0.00060767,-0.0030354 5,0.00208175,-0.00397660,-0.00303203,-0.00191873,-0.00407634,0.0001001 0,-0.00001446,0.00019484,0.00001478,-0.00003886,0.00011578,0.00001291, 0.00003326,0.00011934,0.00010253,0.00000621,0.00019772,0.00013229,-0.0 0015519,0.00038031,0.00013810,0.00014354,0.00039189,-0.00011605,0.0000 1307,0.00012249,-0.00011550,-0.00002652,0.00012039,-0.07503287,-0.0048 6126,0.14202423,-0.01367289,-0.00102924,0.02914397,0.08799683,-0.00104 508,0.00032929,-0.00009800,0.00124270,0.00018824,0.00021615,-0.0005105 9,-0.00001290,-0.00032195,0.00030004,0.00025117,-0.00005528,-0.0002351 5,0.00032500,0.00003531,0.00042744,-0.00002028,0.00034375,-0.00201477, 0.00161652,0.00137707,0.00192455,0.00176917,-0.00116765,0.00016034,-0. 00013023,0.00014279,-0.00008537,-0.00008964,0.00008984,0.00006312,-0.0 0006196,-0.00007325,-0.00015354,-0.00009701,-0.00013538,0.00053097,-0. 00055873,0.00013635,-0.00048090,-0.00055345,-0.00019850,-0.00000058,0. 00021825,-0.00003153,-0.00000202,0.00028232,0.00006522,-0.00573253,-0. 01347687,0.01374717,-0.00010261,0.00277927,0.00075048,0.00571404,0.007 23826,-0.00196916,-0.00119194,-0.00185716,-0.00191725,0.00128326,-0.00 177453,0.00079832,0.00000082,-0.00017700,-0.00090248,0.00081445,0.0005 1899,-0.00090497,-0.00084003,0.00047184,0.00082791,0.00002181,-0.00015 712,-0.00017688,0.00140944,-0.00296428,-0.00004492,-0.00112853,-0.0031 2635,-0.00004863,0.00044503,-0.00016203,0.00038215,0.00035130,-0.00030 192,0.00039241,-0.00033025,-0.00032750,-0.00005062,-0.00044183,-0.0001 9721,-0.00059095,-0.00002879,0.00061209,-0.00062104,-0.00005164,0.0006 0219,-0.00006497,0.00111509,-0.00023345,-0.00004632,-0.00108453,-0.000 29669,0.17060901,0.01398211,-0.42339331,-0.00108740,0.00050106,-0.0138 1711,-0.16458390,-0.01482269,0.44658070||0.00002173,0.00001547,-0.0000 0421,-0.00002514,0.00003731,0.00000627,-0.00000048,0.00000234,0.000000 15,0.00000196,0.00000080,-0.00000276,0.00000132,-0.00000063,-0.0000023 0,0.00000072,-0.00000337,0.00000006,-0.00003241,-0.00002478,0.00000956 ,0.00002460,-0.00002008,-0.00001275,0.00000014,0.,-0.00000007,0.000000 11,0.00000039,0.00000051,0.00000031,-0.00000047,0.00000100,0.00000050, -0.00000009,0.00000003,0.00000164,0.00000008,-0.00000272,-0.00000015,- 0.00000468,-0.00000038,0.00000295,-0.00000281,0.00000217,-0.00000313,- 0.00000444,-0.00000079,0.00000249,0.00001335,0.00000555,0.00000083,-0. 00000263,-0.00000086,0.00000199,-0.00000575,0.00000152|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:53:24 2017.