Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13376. 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 24-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 1.35787 -1.41293 -0.54765 C 0.4601 -0.30573 -0.85855 C 0.79927 1.01288 -0.3276 C 2.00693 1.13356 0.4866 C 2.81178 0.07261 0.72626 C 2.47586 -1.23292 0.19524 H 1.08931 -2.39443 -0.93828 H 2.23571 2.12161 0.88724 H 3.71776 0.1615 1.32229 H 3.15027 -2.0597 0.41969 C -0.04729 2.07395 -0.46989 H 0.08114 2.99561 0.0842 H -0.85467 2.11889 -1.19172 C -0.7383 -0.53791 -1.50014 H -1.25864 0.24241 -2.04965 H -0.99414 -1.53019 -1.85834 S -2.06827 -0.27045 0.26457 O -1.78098 1.13293 0.50419 O -1.82299 -1.40162 1.10405 Add virtual bond connecting atoms S17 and C14 Dist= 4.21D+00. Add virtual bond connecting atoms O18 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and H13 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.459 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3543 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4614 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.379 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4615 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3648 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3531 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4489 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.2 calculate D2E/DX2 analytically ! ! R16 R(13,18) 2.1694 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.2259 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4524 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4298 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6007 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0891 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3102 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6787 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4062 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.5092 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9495 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.3081 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.4261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6983 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9283 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3717 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.245 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8863 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8668 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8103 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5163 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6726 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.3234 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 124.3101 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 96.3208 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.1877 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 103.3517 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 122.0267 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 120.8127 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 97.4786 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.121 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 91.6336 calculate D2E/DX2 analytically ! ! A29 A(16,14,17) 103.3341 calculate D2E/DX2 analytically ! ! A30 A(14,17,18) 97.3955 calculate D2E/DX2 analytically ! ! A31 A(14,17,19) 105.5405 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 129.318 calculate D2E/DX2 analytically ! ! A33 A(11,18,17) 119.7445 calculate D2E/DX2 analytically ! ! A34 A(13,18,17) 113.2435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6307 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -173.4284 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.274 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 6.4763 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8509 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4753 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.0498 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.624 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4646 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -174.0314 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 172.249 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -1.3178 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -158.1485 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -5.2456 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) 105.1886 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) 29.3343 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) -177.7629 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) -67.3287 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.408 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.0648 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 175.034 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -5.4388 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 166.968 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -18.2267 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,18) 56.7842 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -6.4409 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 168.3644 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,18) -116.6247 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.2405 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.2715 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.2532 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2348 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0945 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5915 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6028 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0833 calculate D2E/DX2 analytically ! ! D37 D(3,11,18,17) -39.4957 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) -164.8902 calculate D2E/DX2 analytically ! ! D39 D(2,14,17,18) 64.19 calculate D2E/DX2 analytically ! ! D40 D(2,14,17,19) -70.1791 calculate D2E/DX2 analytically ! ! D41 D(15,14,17,18) -58.4137 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,19) 167.2171 calculate D2E/DX2 analytically ! ! D43 D(16,14,17,18) -171.612 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,19) 54.0189 calculate D2E/DX2 analytically ! ! D45 D(14,17,18,11) -14.2999 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,13) 17.0621 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) 102.7985 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,13) 134.1605 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 1.357872 -1.412932 -0.547648 2 6 0 0.460099 -0.305733 -0.858552 3 6 0 0.799269 1.012880 -0.327598 4 6 0 2.006928 1.133564 0.486596 5 6 0 2.811780 0.072607 0.726258 6 6 0 2.475860 -1.232921 0.195239 7 1 0 1.089305 -2.394428 -0.938278 8 1 0 2.235712 2.121611 0.887239 9 1 0 3.717760 0.161497 1.322286 10 1 0 3.150272 -2.059700 0.419686 11 6 0 -0.047294 2.073950 -0.469893 12 1 0 0.081137 2.995608 0.084201 13 1 0 -0.854668 2.118891 -1.191718 14 6 0 -0.738304 -0.537914 -1.500139 15 1 0 -1.258644 0.242409 -2.049646 16 1 0 -0.994139 -1.530186 -1.858335 17 16 0 -2.068267 -0.270452 0.264567 18 8 0 -1.780976 1.132930 0.504186 19 8 0 -1.822988 -1.401616 1.104052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458954 0.000000 3 C 2.499004 1.461400 0.000000 4 C 2.824106 2.504731 1.461478 0.000000 5 C 2.437932 2.860973 2.458643 1.353091 0.000000 6 C 1.354320 2.456307 2.850954 2.430028 1.448871 7 H 1.089979 2.182866 3.473730 3.913953 3.438584 8 H 3.914396 3.477440 2.183685 1.090456 2.134523 9 H 3.397727 3.948001 3.458983 2.137812 1.088095 10 H 2.136994 3.456490 3.940355 3.392440 2.180664 11 C 3.760171 2.464020 1.364839 2.453370 3.689235 12 H 4.632981 3.454164 2.148605 2.708837 4.051245 13 H 4.217100 2.778203 2.169210 3.460685 4.616140 14 C 2.463098 1.379026 2.478698 3.778525 4.234699 15 H 3.441265 2.161768 2.791788 4.229733 4.929790 16 H 2.695108 2.147943 3.467946 4.647652 4.871764 17 S 3.701808 2.766817 3.196930 4.315990 4.913828 18 O 4.176139 2.991525 2.713658 3.787945 4.718793 19 O 3.584147 3.203944 3.841308 4.634290 4.878231 6 7 8 9 10 6 C 0.000000 7 H 2.134595 0.000000 8 H 3.433572 5.004135 0.000000 9 H 2.181044 4.307166 2.495552 0.000000 10 H 1.090308 2.490722 4.305623 2.463827 0.000000 11 C 4.212375 4.634398 2.656350 4.587484 5.301211 12 H 4.860811 5.578024 2.459865 4.773894 5.923536 13 H 4.924501 4.920702 3.724583 5.573034 6.008060 14 C 3.699756 2.665049 4.649454 5.320880 4.595931 15 H 4.600286 3.701474 4.936316 6.011744 5.553003 16 H 4.043071 2.436013 5.595153 5.931284 4.758772 17 S 4.645454 3.991036 4.963257 5.897750 5.518933 18 O 4.879893 4.770898 4.154275 5.643498 5.875137 19 O 4.397101 3.692999 5.378957 5.761149 5.063077 11 12 13 14 15 11 C 0.000000 12 H 1.083037 0.000000 13 H 1.083930 1.808959 0.000000 14 C 2.891494 3.958206 2.677177 0.000000 15 H 2.705093 3.732080 2.102480 1.087021 0.000000 16 H 3.976692 5.041079 3.712087 1.085523 1.802403 17 S 3.181192 3.914028 3.050008 2.225876 2.504815 18 O 2.200000 2.667100 2.169391 2.810018 2.754617 19 O 4.208319 4.899119 4.313024 2.950310 3.600988 16 17 18 19 16 H 0.000000 17 S 2.692098 0.000000 18 O 3.645930 1.452389 0.000000 19 O 3.078840 1.429835 2.604905 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 -1.357872 -1.412932 0.547648 2 6 0 -0.460099 -0.305733 0.858552 3 6 0 -0.799269 1.012880 0.327598 4 6 0 -2.006928 1.133564 -0.486596 5 6 0 -2.811780 0.072607 -0.726258 6 6 0 -2.475860 -1.232921 -0.195239 7 1 0 -1.089305 -2.394428 0.938278 8 1 0 -2.235712 2.121611 -0.887239 9 1 0 -3.717760 0.161497 -1.322286 10 1 0 -3.150272 -2.059700 -0.419686 11 6 0 0.047294 2.073950 0.469893 12 1 0 -0.081137 2.995608 -0.084201 13 1 0 0.854668 2.118891 1.191718 14 6 0 0.738304 -0.537914 1.500139 15 1 0 1.258644 0.242409 2.049646 16 1 0 0.994139 -1.530186 1.858335 17 16 0 2.068267 -0.270452 -0.264567 18 8 0 1.780976 1.132930 -0.504186 19 8 0 1.822988 -1.401616 -1.104052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6723208 0.8138012 0.6819740 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.566005704162 -2.670054519583 1.034904501007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.869460810861 -0.577751467782 1.622427914625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.510399468923 1.914065914316 0.619070265465 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 -3.792544263313 2.142125398030 -0.919533413573 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 -5.313493923231 0.137207079371 -1.372428958033 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 -4.678696877538 -2.329883236883 -0.368948476674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.058487443043 -4.524813110089 1.773088220296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.224883550907 4.009263591841 -1.676638960631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.025548021657 0.305184666598 -2.498758645565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.953150704295 -3.892269244903 -0.793091838022 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 C11 Shell 11 SP 6 bf 29 - 32 0.089372557704 3.919197779796 0.887968845544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -0.153327030913 5.660878964061 -0.159117066331 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 34 - 34 1.615088296147 4.004124112295 2.252020411414 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 C14 Shell 14 SP 6 bf 35 - 38 1.395192699208 -1.016509747858 2.834851635045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.378492649871 0.458087114239 3.873269373149 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 1.878650969210 -2.891632029543 3.511743976940 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 3.908458486268 -0.511079569219 -0.499959410015 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 3.365556914467 2.140928017099 -0.952773696251 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 3.444948560782 -2.648669786278 -2.086356152680 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 341.0709053536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469877450968E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-08 -V/T= 0.9999 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=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.06D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.55D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.75D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.21D-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 -- -1.16352 -1.09882 -1.07484 -1.01829 -0.99293 Alpha occ. eigenvalues -- -0.90580 -0.84942 -0.77589 -0.74488 -0.71237 Alpha occ. eigenvalues -- -0.63518 -0.61263 -0.59380 -0.56205 -0.53962 Alpha occ. eigenvalues -- -0.53443 -0.52945 -0.51522 -0.51019 -0.49825 Alpha occ. eigenvalues -- -0.47956 -0.45588 -0.43636 -0.43375 -0.42036 Alpha occ. eigenvalues -- -0.40274 -0.38172 -0.34360 -0.30873 Alpha virt. eigenvalues -- -0.04237 -0.00256 0.02537 0.03035 0.04659 Alpha virt. eigenvalues -- 0.09096 0.10537 0.13762 0.14009 0.15493 Alpha virt. eigenvalues -- 0.16621 0.17726 0.18476 0.19128 0.20371 Alpha virt. eigenvalues -- 0.20543 0.21083 0.21249 0.21298 0.22048 Alpha virt. eigenvalues -- 0.22194 0.22419 0.22957 0.28711 0.29613 Alpha virt. eigenvalues -- 0.30304 0.30673 0.33841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16352 -1.09882 -1.07484 -1.01829 -0.99293 1 1 C 1S 0.04704 0.32559 -0.11066 0.14244 -0.36831 2 1PX 0.01687 -0.01692 0.02143 -0.15721 -0.03579 3 1PY 0.01999 0.11013 -0.02538 -0.01434 -0.02071 4 1PZ 0.00054 -0.03664 0.01959 -0.09213 -0.01669 5 2 C 1S 0.11796 0.39323 -0.05348 -0.27735 -0.30035 6 1PX 0.03946 -0.04938 0.04277 -0.14833 -0.04650 7 1PY 0.00707 0.03072 0.02207 -0.08512 0.18653 8 1PZ -0.00999 -0.04638 0.01808 -0.05733 -0.06017 9 3 C 1S 0.07947 0.39487 -0.03613 -0.27395 0.30275 10 1PX 0.02546 -0.01870 0.04665 -0.16385 -0.04414 11 1PY -0.02014 -0.06492 0.02746 -0.04932 0.18939 12 1PZ 0.00638 -0.00647 0.01330 -0.07914 -0.08536 13 4 C 1S 0.02901 0.32825 -0.09714 0.14859 0.37889 14 1PX 0.01225 0.03613 0.01056 -0.12754 0.03530 15 1PY -0.00903 -0.09660 0.03890 -0.11481 0.01710 16 1PZ 0.00791 0.04744 -0.00491 -0.04975 0.01849 17 5 C 1S 0.01947 0.30113 -0.11879 0.36706 0.16736 18 1PX 0.01066 0.10109 -0.03089 0.04234 0.04284 19 1PY -0.00001 0.00061 0.00541 -0.04415 0.13759 20 1PZ 0.00599 0.06341 -0.02116 0.03808 -0.00709 21 6 C 1S 0.02276 0.30493 -0.12442 0.37123 -0.16580 22 1PX 0.01175 0.07878 -0.02445 0.01039 -0.09251 23 1PY 0.00727 0.08185 -0.02776 0.06785 0.07278 24 1PZ 0.00453 0.02970 -0.00872 -0.00884 -0.07570 25 7 H 1S 0.01717 0.09850 -0.03485 0.03412 -0.16750 26 8 H 1S 0.00813 0.10202 -0.02826 0.03674 0.17591 27 9 H 1S 0.00402 0.08605 -0.03732 0.13877 0.06683 28 10 H 1S 0.00494 0.08799 -0.03961 0.14185 -0.06721 29 11 C 1S 0.04984 0.19960 0.03496 -0.32733 0.32076 30 1PX -0.00062 -0.05696 0.02570 0.03880 -0.09127 31 1PY -0.03108 -0.08669 -0.00887 0.08733 -0.04008 32 1PZ 0.00055 -0.00768 0.00168 -0.01560 -0.03721 33 12 H 1S 0.01253 0.06668 0.01088 -0.11263 0.14763 34 13 H 1S 0.02941 0.07534 0.03344 -0.14489 0.09757 35 14 C 1S 0.12286 0.17981 0.01260 -0.31531 -0.30106 36 1PX -0.00007 -0.09084 0.01851 0.07752 0.09285 37 1PY 0.01591 0.02917 0.02672 -0.04856 0.03319 38 1PZ -0.05488 -0.04488 0.00284 0.03900 0.03605 39 15 H 1S 0.05399 0.06895 0.02506 -0.14060 -0.09342 40 16 H 1S 0.04406 0.05719 -0.00628 -0.10939 -0.13879 41 17 S 1S 0.62474 -0.08802 0.04046 0.04359 -0.00166 42 1PX -0.12423 -0.01785 -0.01564 0.03617 0.02160 43 1PY 0.01192 0.09250 0.44686 0.08782 -0.00102 44 1PZ -0.17839 0.08608 0.09847 -0.06576 -0.05599 45 1D 0 -0.02716 -0.00042 -0.03040 -0.01194 -0.00235 46 1D+1 0.01027 -0.00679 -0.00690 0.00620 0.00568 47 1D-1 0.04082 -0.02139 -0.06372 -0.00778 0.00802 48 1D+2 -0.08139 0.01573 -0.01973 -0.02160 -0.00760 49 1D-2 -0.00346 -0.00744 -0.03481 -0.00542 -0.00152 50 18 O 1S 0.39767 0.04551 0.60372 0.17743 0.03427 51 1PX 0.02344 -0.02003 0.03840 0.05385 -0.01542 52 1PY -0.23820 0.00838 -0.17718 -0.06952 0.00849 53 1PZ 0.02232 0.02414 0.05646 -0.02356 -0.00069 54 19 O 1S 0.45787 -0.21152 -0.52823 -0.02014 0.06807 55 1PX 0.02704 -0.02159 -0.03658 0.00909 0.01100 56 1PY 0.22517 -0.06761 -0.10872 0.01157 0.01770 57 1PZ 0.14053 -0.04431 -0.11009 -0.01488 -0.00128 6 7 8 9 10 O O O O O Eigenvalues -- -0.90580 -0.84942 -0.77589 -0.74488 -0.71237 1 1 C 1S 0.28459 -0.19171 -0.29833 0.07853 -0.11554 2 1PX -0.15722 -0.12865 -0.02006 0.17554 -0.16584 3 1PY -0.05671 -0.08556 0.19006 0.06230 -0.06836 4 1PZ -0.08097 -0.06528 -0.05526 0.10360 -0.07895 5 2 C 1S -0.12328 -0.19625 0.21529 0.16274 -0.11384 6 1PX -0.15486 0.21990 -0.02632 -0.03971 0.08605 7 1PY 0.01437 0.01287 0.29837 -0.13717 0.11872 8 1PZ -0.08457 0.11816 -0.07747 0.04187 0.06488 9 3 C 1S 0.12020 -0.18971 0.20502 -0.17923 0.13795 10 1PX 0.13013 0.17176 0.12059 0.10184 -0.11436 11 1PY 0.14189 0.16191 -0.25654 -0.03359 0.02919 12 1PZ 0.03740 0.05750 0.14856 0.07108 -0.07449 13 4 C 1S -0.29976 -0.17535 -0.29008 -0.07144 0.10199 14 1PX 0.14421 -0.13619 0.05175 -0.17953 0.16209 15 1PY 0.07732 -0.04455 -0.17482 -0.07817 0.09229 16 1PZ 0.06894 -0.07939 0.07901 -0.09561 0.08336 17 5 C 1S -0.27532 0.29015 0.12115 0.18792 -0.16776 18 1PX -0.02190 -0.11264 -0.05883 -0.07024 0.06825 19 1PY -0.20381 -0.16560 -0.22571 0.08150 -0.07604 20 1PZ 0.03613 -0.03133 0.02047 -0.06417 0.06404 21 6 C 1S 0.29216 0.28703 0.09512 -0.16784 0.17334 22 1PX 0.09747 -0.16999 -0.15307 0.00267 -0.04337 23 1PY -0.13997 0.03604 0.14495 0.11075 -0.12011 24 1PZ 0.09668 -0.11679 -0.12979 -0.02334 0.00555 25 7 H 1S 0.11715 -0.07080 -0.25121 0.05023 -0.05629 26 8 H 1S -0.12543 -0.06646 -0.25108 -0.03065 0.05841 27 9 H 1S -0.13327 0.18640 0.06676 0.14506 -0.13672 28 10 H 1S 0.14484 0.18767 0.05017 -0.12432 0.15149 29 11 C 1S 0.36003 0.28629 -0.14527 0.16753 -0.18889 30 1PX -0.02136 0.08522 -0.00623 0.14737 -0.08954 31 1PY -0.00862 0.05979 -0.16996 0.10536 -0.10981 32 1PZ -0.00323 0.04427 0.05283 0.03148 -0.05587 33 12 H 1S 0.16261 0.14147 -0.16969 0.11594 -0.12280 34 13 H 1S 0.14862 0.19469 -0.06150 0.15621 -0.14283 35 14 C 1S -0.33712 0.30756 -0.16180 -0.09424 0.23316 36 1PX 0.02462 0.10077 -0.09524 -0.18170 0.07723 37 1PY 0.00522 0.02739 0.13747 -0.03085 0.00767 38 1PZ 0.00631 0.05811 -0.08018 -0.01896 0.14797 39 15 H 1S -0.13906 0.20476 -0.07529 -0.10920 0.17142 40 16 H 1S -0.15168 0.15136 -0.17814 -0.05840 0.14682 41 17 S 1S -0.03992 0.04423 -0.03871 -0.37615 -0.35151 42 1PX 0.02314 -0.03192 -0.00452 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0.85630 29 11 C 1S 1.13760 30 1PX 0.96243 31 1PY 1.02887 32 1PZ 0.98982 33 12 H 1S 0.85170 34 13 H 1S 0.84458 35 14 C 1S 1.12978 36 1PX 1.08719 37 1PY 1.17554 38 1PZ 1.13889 39 15 H 1S 0.82271 40 16 H 1S 0.82364 41 17 S 1S 1.86443 42 1PX 0.83358 43 1PY 0.76550 44 1PZ 0.85463 45 1D 0 0.07217 46 1D+1 0.01577 47 1D-1 0.11805 48 1D+2 0.18616 49 1D-2 0.07884 50 18 O 1S 1.88532 51 1PX 1.63718 52 1PY 1.41617 53 1PZ 1.72577 54 19 O 1S 1.87594 55 1PX 1.65553 56 1PY 1.46768 57 1PZ 1.64219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242946 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808683 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123245 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204950 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055628 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.836483 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854737 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856303 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851699 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.531401 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823642 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789126 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.664437 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.641333 Mulliken charges: 1 1 C -0.242946 2 C 0.191317 3 C -0.123245 4 C -0.083881 5 C -0.204950 6 C -0.055628 7 H 0.163517 8 H 0.145263 9 H 0.154508 10 H 0.143697 11 C -0.118722 12 H 0.148301 13 H 0.155420 14 C -0.531401 15 H 0.177289 16 H 0.176358 17 S 1.210874 18 O -0.664437 19 O -0.641333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079429 2 C 0.191317 3 C -0.123245 4 C 0.061382 5 C -0.050443 6 C 0.088069 11 C 0.184999 14 C -0.177754 17 S 1.210874 18 O -0.664437 19 O -0.641333 APT charges: 1 1 C -0.242946 2 C 0.191317 3 C -0.123245 4 C -0.083881 5 C -0.204950 6 C -0.055628 7 H 0.163517 8 H 0.145263 9 H 0.154508 10 H 0.143697 11 C -0.118722 12 H 0.148301 13 H 0.155420 14 C -0.531401 15 H 0.177289 16 H 0.176358 17 S 1.210874 18 O -0.664437 19 O -0.641333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079429 2 C 0.191317 3 C -0.123245 4 C 0.061382 5 C -0.050443 6 C 0.088069 11 C 0.184999 14 C -0.177754 17 S 1.210874 18 O -0.664437 19 O -0.641333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9057 Y= 1.3308 Z= 2.8305 Tot= 3.2562 N-N= 3.410709053536D+02 E-N=-6.107150209904D+02 KE=-3.437557930624D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.163525 -0.916037 2 O -1.098820 -1.090680 3 O -1.074844 -0.879144 4 O -1.018291 -1.012511 5 O -0.992930 -1.004204 6 O -0.905802 -0.910784 7 O -0.849415 -0.860479 8 O -0.775890 -0.777813 9 O -0.744878 -0.680635 10 O -0.712366 -0.663103 11 O -0.635176 -0.624039 12 O -0.612631 -0.581110 13 O -0.593803 -0.609571 14 O -0.562051 -0.462885 15 O -0.539621 -0.436835 16 O -0.534434 -0.446083 17 O -0.529452 -0.514646 18 O -0.515224 -0.445646 19 O -0.510192 -0.479546 20 O -0.498252 -0.481965 21 O -0.479565 -0.446963 22 O -0.455879 -0.445220 23 O -0.436361 -0.422950 24 O -0.433752 -0.340988 25 O -0.420355 -0.277812 26 O -0.402740 -0.374893 27 O -0.381723 -0.371471 28 O -0.343596 -0.312184 29 O -0.308735 -0.317592 30 V -0.042366 -0.290860 31 V -0.002555 -0.191755 32 V 0.025374 -0.156948 33 V 0.030349 -0.269416 34 V 0.046587 -0.167768 35 V 0.090963 -0.231202 36 V 0.105371 -0.040710 37 V 0.137618 -0.216655 38 V 0.140093 -0.210910 39 V 0.154927 -0.231349 40 V 0.166213 -0.198018 41 V 0.177259 -0.208415 42 V 0.184757 -0.210002 43 V 0.191284 -0.210614 44 V 0.203707 -0.226552 45 V 0.205427 -0.236878 46 V 0.210834 -0.243757 47 V 0.212489 -0.244305 48 V 0.212984 -0.254978 49 V 0.220485 -0.220449 50 V 0.221941 -0.228264 51 V 0.224187 -0.233337 52 V 0.229572 -0.238836 53 V 0.287111 -0.067891 54 V 0.296131 -0.120732 55 V 0.303040 -0.095117 56 V 0.306726 -0.103680 57 V 0.338409 -0.038137 Total kinetic energy from orbitals=-3.437557930624D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.151 5.055 125.988 17.845 1.076 48.325 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 0.000010321 -0.000034394 0.000006281 2 6 -0.000053450 0.000048359 0.000029457 3 6 -0.000145946 0.000035762 -0.000037946 4 6 0.000079881 -0.000023756 0.000057984 5 6 -0.000027270 0.000016174 -0.000023810 6 6 0.000022308 -0.000022430 0.000010322 7 1 0.000020617 -0.000009011 -0.000010177 8 1 -0.000024159 0.000013167 -0.000001506 9 1 0.000009634 0.000008286 0.000003016 10 1 -0.000015253 0.000005988 -0.000003256 11 6 -0.001182619 -0.000754796 0.000713722 12 1 -0.000034827 -0.000012709 -0.000008549 13 1 -0.000008862 0.000012759 0.000005481 14 6 0.003610946 -0.000704186 -0.004849990 15 1 0.000004376 -0.000005272 0.000021726 16 1 0.000002075 -0.000016255 0.000016038 17 16 -0.003628010 0.000781765 0.004691013 18 8 0.001337871 0.000750868 -0.000695467 19 8 0.000022366 -0.000090319 0.000075661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849990 RMS 0.001171405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005448412 RMS 0.000580164 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01807 0.00297 0.00573 0.00830 0.01048 Eigenvalues --- 0.01242 0.01409 0.01598 0.01925 0.02065 Eigenvalues --- 0.02156 0.02302 0.02363 0.02810 0.03003 Eigenvalues --- 0.03052 0.03186 0.04328 0.04646 0.05198 Eigenvalues --- 0.05791 0.06549 0.06680 0.08548 0.10338 Eigenvalues --- 0.10930 0.11001 0.11110 0.11191 0.13825 Eigenvalues --- 0.14782 0.14986 0.16463 0.23894 0.25936 Eigenvalues --- 0.26137 0.26229 0.27154 0.27276 0.27717 Eigenvalues --- 0.28010 0.32021 0.36568 0.39420 0.41817 Eigenvalues --- 0.44297 0.50622 0.59983 0.63499 0.64333 Eigenvalues --- 0.70891 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D27 D16 1 -0.70220 -0.39567 -0.27539 -0.23855 0.20728 R16 D13 A23 A28 D18 1 -0.15542 0.15320 -0.10125 0.09851 0.09222 RFO step: Lambda0=8.233991153D-05 Lambda=-1.33817116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03513448 RMS(Int)= 0.00076215 Iteration 2 RMS(Cart)= 0.00073153 RMS(Int)= 0.00025287 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00025287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75702 0.00006 0.00000 0.00331 0.00332 2.76034 R2 2.55929 0.00001 0.00000 -0.00086 -0.00087 2.55842 R3 2.05976 0.00001 0.00000 -0.00063 -0.00063 2.05913 R4 2.76164 0.00001 0.00000 -0.00071 -0.00048 2.76116 R5 2.60598 -0.00013 0.00000 -0.00966 -0.00960 2.59638 R6 2.76179 0.00005 0.00000 -0.00236 -0.00235 2.75944 R7 2.57917 0.00003 0.00000 0.00446 0.00461 2.58378 R8 2.55697 -0.00002 0.00000 0.00045 0.00044 2.55741 R9 2.06066 0.00001 0.00000 -0.00014 -0.00014 2.06053 R10 2.73797 0.00001 0.00000 0.00008 0.00006 2.73803 R11 2.05620 0.00001 0.00000 -0.00040 -0.00040 2.05580 R12 2.06038 -0.00001 0.00000 -0.00032 -0.00032 2.06007 R13 2.04664 -0.00002 0.00000 0.00009 0.00009 2.04673 R14 2.04833 -0.00001 0.00000 0.00076 0.00099 2.04932 R15 4.15740 -0.00103 0.00000 -0.15664 -0.15678 4.00061 R16 4.09955 -0.00010 0.00000 -0.01585 -0.01582 4.08374 R17 2.05417 -0.00002 0.00000 -0.00585 -0.00585 2.04832 R18 2.05134 0.00001 0.00000 -0.00533 -0.00533 2.04601 R19 4.20630 0.00545 0.00000 0.16420 0.16405 4.37035 R20 2.74462 0.00011 0.00000 -0.00237 -0.00255 2.74206 R21 2.70200 0.00012 0.00000 -0.00690 -0.00690 2.69510 A1 2.12233 -0.00001 0.00000 0.00006 0.00009 2.12242 A2 2.04359 0.00002 0.00000 -0.00100 -0.00102 2.04257 A3 2.11726 -0.00001 0.00000 0.00095 0.00093 2.11819 A4 2.05388 0.00000 0.00000 -0.00172 -0.00176 2.05212 A5 2.10148 0.00014 0.00000 0.00119 0.00105 2.10253 A6 2.12074 -0.00014 0.00000 0.00059 0.00079 2.12152 A7 2.05861 -0.00002 0.00000 0.00174 0.00166 2.06027 A8 2.11723 0.00018 0.00000 -0.00415 -0.00387 2.11336 A9 2.10183 -0.00016 0.00000 0.00143 0.00118 2.10302 A10 2.12404 0.00001 0.00000 -0.00017 -0.00012 2.12391 A11 2.04078 -0.00003 0.00000 0.00025 0.00023 2.04101 A12 2.11834 0.00002 0.00000 -0.00010 -0.00013 2.11821 A13 2.09867 0.00001 0.00000 -0.00016 -0.00016 2.09851 A14 2.12732 -0.00001 0.00000 0.00005 0.00005 2.12737 A15 2.05716 0.00000 0.00000 0.00012 0.00012 2.05728 A16 2.10854 0.00000 0.00000 0.00016 0.00017 2.10871 A17 2.12086 -0.00001 0.00000 0.00019 0.00019 2.12105 A18 2.05377 0.00001 0.00000 -0.00035 -0.00035 2.05342 A19 2.13495 0.00002 0.00000 -0.00103 -0.00116 2.13379 A20 2.16962 -0.00009 0.00000 -0.00371 -0.00398 2.16564 A21 1.68111 0.00042 0.00000 0.01818 0.01842 1.69954 A22 1.97550 0.00005 0.00000 0.00223 0.00212 1.97761 A23 1.80383 -0.00061 0.00000 -0.05070 -0.05095 1.75288 A24 2.12977 0.00001 0.00000 0.01324 0.01165 2.14142 A25 2.10858 0.00008 0.00000 0.01019 0.00966 2.11824 A26 1.70132 -0.00053 0.00000 -0.03271 -0.03224 1.66908 A27 1.95688 -0.00002 0.00000 0.00655 0.00599 1.96287 A28 1.59931 -0.00005 0.00000 -0.04237 -0.04221 1.55710 A29 1.80352 0.00044 0.00000 0.00832 0.00831 1.81183 A30 1.69987 -0.00064 0.00000 -0.01921 -0.01942 1.68045 A31 1.84203 0.00023 0.00000 -0.00433 -0.00400 1.83803 A32 2.25702 0.00015 0.00000 0.01788 0.01777 2.27479 A33 2.08994 0.00045 0.00000 0.02553 0.02500 2.11493 A34 1.97647 0.00029 0.00000 0.00922 0.00990 1.98637 D1 -0.01101 -0.00012 0.00000 0.00606 0.00605 -0.00496 D2 -3.02690 -0.00016 0.00000 0.00550 0.00538 -3.02152 D3 3.12892 -0.00004 0.00000 0.00878 0.00880 3.13772 D4 0.11303 -0.00008 0.00000 0.00822 0.00812 0.12116 D5 0.01485 -0.00001 0.00000 0.00009 0.00006 0.01491 D6 -3.13243 0.00004 0.00000 0.00020 0.00021 -3.13223 D7 -3.12501 -0.00009 0.00000 -0.00275 -0.00280 -3.12781 D8 0.01089 -0.00004 0.00000 -0.00263 -0.00266 0.00823 D9 -0.00811 0.00018 0.00000 -0.00969 -0.00965 -0.01776 D10 -3.03742 0.00018 0.00000 0.00012 0.00012 -3.03730 D11 3.00631 0.00025 0.00000 -0.00908 -0.00895 2.99736 D12 -0.02300 0.00024 0.00000 0.00073 0.00082 -0.02218 D13 -2.76021 0.00003 0.00000 -0.03570 -0.03586 -2.79607 D14 -0.09155 0.00023 0.00000 0.04200 0.04212 -0.04943 D15 1.83589 0.00043 0.00000 0.03341 0.03348 1.86937 D16 0.51198 -0.00002 0.00000 -0.03612 -0.03638 0.47560 D17 -3.10255 0.00017 0.00000 0.04158 0.04161 -3.06094 D18 -1.17511 0.00038 0.00000 0.03299 0.03297 -1.14214 D19 0.02457 -0.00013 0.00000 0.00776 0.00771 0.03228 D20 -3.12527 -0.00006 0.00000 0.00560 0.00558 -3.11970 D21 3.05492 -0.00011 0.00000 -0.00234 -0.00234 3.05258 D22 -0.09493 -0.00003 0.00000 -0.00449 -0.00447 -0.09940 D23 2.91414 0.00025 0.00000 -0.01103 -0.01090 2.90324 D24 -0.31812 -0.00009 0.00000 -0.04732 -0.04720 -0.36531 D25 0.99107 0.00070 0.00000 0.03891 0.03918 1.03025 D26 -0.11242 0.00024 0.00000 -0.00099 -0.00092 -0.11333 D27 2.93851 -0.00010 0.00000 -0.03728 -0.03721 2.90130 D28 -2.03548 0.00069 0.00000 0.04895 0.04916 -1.98632 D29 -0.02165 0.00001 0.00000 -0.00162 -0.00159 -0.02324 D30 3.12888 0.00004 0.00000 -0.00264 -0.00262 3.12626 D31 3.12856 -0.00007 0.00000 0.00063 0.00063 3.12919 D32 -0.00410 -0.00003 0.00000 -0.00039 -0.00039 -0.00449 D33 0.00165 0.00007 0.00000 -0.00247 -0.00245 -0.00080 D34 -3.13446 0.00002 0.00000 -0.00258 -0.00259 -3.13705 D35 3.13466 0.00003 0.00000 -0.00149 -0.00146 3.13319 D36 -0.00145 -0.00002 0.00000 -0.00160 -0.00161 -0.00306 D37 -0.68933 0.00008 0.00000 -0.00664 -0.00674 -0.69607 D38 -2.87788 0.00009 0.00000 0.00317 0.00322 -2.87466 D39 1.12033 -0.00006 0.00000 -0.00793 -0.00752 1.11281 D40 -1.22486 0.00000 0.00000 -0.01631 -0.01596 -1.24081 D41 -1.01951 0.00000 0.00000 -0.01014 -0.01066 -1.03017 D42 2.91849 0.00006 0.00000 -0.01853 -0.01910 2.89939 D43 -2.99519 -0.00003 0.00000 -0.00659 -0.00657 -3.00176 D44 0.94281 0.00003 0.00000 -0.01498 -0.01501 0.92780 D45 -0.24958 0.00009 0.00000 0.00253 0.00284 -0.24674 D46 0.29779 0.00024 0.00000 0.01697 0.01668 0.31447 D47 1.79417 -0.00014 0.00000 -0.01242 -0.01228 1.78189 D48 2.34154 0.00001 0.00000 0.00201 0.00156 2.34310 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.111300 0.001800 NO RMS Displacement 0.035281 0.001200 NO Predicted change in Energy=-6.766525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376316 -1.417458 -0.574380 2 6 0 0.468237 -0.315127 -0.880868 3 6 0 0.792108 1.000263 -0.333330 4 6 0 1.985030 1.122318 0.499932 5 6 0 2.797981 0.066588 0.736635 6 6 0 2.483163 -1.235099 0.183626 7 1 0 1.124304 -2.395183 -0.984099 8 1 0 2.198129 2.107271 0.916335 9 1 0 3.695053 0.157142 1.345360 10 1 0 3.164600 -2.056868 0.404413 11 6 0 -0.067863 2.054092 -0.472409 12 1 0 0.040375 2.967823 0.098948 13 1 0 -0.842824 2.110305 -1.228923 14 6 0 -0.718766 -0.550727 -1.531438 15 1 0 -1.266461 0.227450 -2.050440 16 1 0 -0.988088 -1.542935 -1.870901 17 16 0 -2.062811 -0.217215 0.320817 18 8 0 -1.727789 1.181848 0.510275 19 8 0 -1.829980 -1.344425 1.162950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460711 0.000000 3 C 2.498955 1.461144 0.000000 4 C 2.824029 2.504699 1.460235 0.000000 5 C 2.437680 2.861771 2.457662 1.353324 0.000000 6 C 1.353860 2.457524 2.850220 2.430144 1.448902 7 H 1.089645 2.183510 3.473169 3.913567 3.438377 8 H 3.914246 3.477137 2.182665 1.090383 2.134597 9 H 3.397250 3.948604 3.457737 2.137871 1.087881 10 H 2.136548 3.457743 3.939420 3.392305 2.180331 11 C 3.761345 2.463218 1.367279 2.455203 3.691210 12 H 4.633443 3.452660 2.150176 2.710785 4.053171 13 H 4.218782 2.778982 2.169627 3.458585 4.614722 14 C 2.461007 1.373945 2.474626 3.773070 4.229982 15 H 3.445105 2.161357 2.789877 4.228165 4.930857 16 H 2.699466 2.146755 3.464257 4.643689 4.870742 17 S 3.750940 2.803540 3.171864 4.267487 4.886793 18 O 4.191460 2.999791 2.663555 3.713311 4.666653 19 O 3.647463 3.243216 3.822533 4.591157 4.857029 6 7 8 9 10 6 C 0.000000 7 H 2.134449 0.000000 8 H 3.433591 5.003683 0.000000 9 H 2.180973 4.306913 2.495565 0.000000 10 H 1.090141 2.491030 4.305367 2.463454 0.000000 11 C 4.213893 4.634559 2.658225 4.589362 5.302606 12 H 4.861988 5.577609 2.462635 4.775996 5.924660 13 H 4.924348 4.922291 3.721496 5.570826 6.007708 14 C 3.696235 2.664302 4.643794 5.315905 4.593094 15 H 4.603235 3.705542 4.933444 6.012739 5.556862 16 H 4.045420 2.444369 5.589693 5.930127 4.762982 17 S 4.660556 4.074807 4.890142 5.860275 5.542304 18 O 4.866256 4.812769 4.053903 5.581631 5.868216 19 O 4.424277 3.800224 5.310433 5.728348 5.101841 11 12 13 14 15 11 C 0.000000 12 H 1.083083 0.000000 13 H 1.084452 1.810696 0.000000 14 C 2.886226 3.951537 2.681044 0.000000 15 H 2.695077 3.719857 2.097499 1.083924 0.000000 16 H 3.967518 5.028417 3.712062 1.082704 1.801108 17 S 3.125357 3.823229 3.050805 2.312690 2.540622 18 O 2.117034 2.546625 2.161020 2.861562 2.771455 19 O 4.162857 4.819317 4.316329 3.020675 3.621356 16 17 18 19 16 H 0.000000 17 S 2.777803 0.000000 18 O 3.693454 1.451038 0.000000 19 O 3.154748 1.426184 2.611223 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 -1.416422 -1.403252 0.544156 2 6 0 -0.484413 -0.329780 0.879856 3 6 0 -0.766893 1.001916 0.349072 4 6 0 -1.944995 1.167842 -0.497587 5 6 0 -2.781650 0.137394 -0.761541 6 6 0 -2.507938 -1.180454 -0.225188 7 1 0 -1.195217 -2.393433 0.941567 8 1 0 -2.127027 2.164340 -0.901061 9 1 0 -3.667848 0.260663 -1.380365 10 1 0 -3.207316 -1.980712 -0.467812 11 6 0 0.118021 2.030755 0.516004 12 1 0 0.041046 2.955740 -0.042157 13 1 0 0.883963 2.055068 1.283324 14 6 0 0.687293 -0.606212 1.541985 15 1 0 1.247863 0.149325 2.080332 16 1 0 0.926368 -1.610230 1.869150 17 16 0 2.064198 -0.279059 -0.287123 18 8 0 1.767930 1.131009 -0.458721 19 8 0 1.813692 -1.386642 -1.149972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584634 0.8122429 0.6887266 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 341.1134825598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.011753 0.002975 0.009015 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539290113664E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 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 -0.000127530 0.000094109 -0.000093929 2 6 0.000683540 0.000204645 0.000467652 3 6 0.000401174 -0.000397869 -0.000085092 4 6 -0.000131314 0.000031308 -0.000082607 5 6 0.000039427 -0.000109224 -0.000000511 6 6 0.000084820 0.000064780 0.000075607 7 1 0.000004303 0.000000206 -0.000010283 8 1 0.000001990 -0.000001540 -0.000001664 9 1 -0.000004303 -0.000001519 -0.000002089 10 1 -0.000000483 0.000001922 -0.000000002 11 6 -0.000457475 0.000083745 0.000156270 12 1 0.000119533 0.000119775 -0.000055825 13 1 0.000062756 0.000013563 -0.000065858 14 6 -0.000049451 -0.000219578 -0.000789135 15 1 -0.000096810 0.000082007 -0.000112800 16 1 0.000091662 -0.000167343 -0.000209528 17 16 -0.000649706 -0.000114319 0.000645590 18 8 0.000044491 0.000469411 0.000071293 19 8 -0.000016625 -0.000154077 0.000092912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789135 RMS 0.000241324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939698 RMS 0.000143731 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01769 0.00297 0.00576 0.00830 0.01048 Eigenvalues --- 0.01243 0.01388 0.01587 0.01919 0.02061 Eigenvalues --- 0.02156 0.02302 0.02364 0.02810 0.03004 Eigenvalues --- 0.03050 0.03188 0.04326 0.04625 0.05196 Eigenvalues --- 0.05788 0.06527 0.06627 0.08525 0.10337 Eigenvalues --- 0.10929 0.10993 0.11109 0.11187 0.13824 Eigenvalues --- 0.14782 0.14985 0.16462 0.23874 0.25935 Eigenvalues --- 0.26136 0.26228 0.27151 0.27273 0.27716 Eigenvalues --- 0.28010 0.32008 0.36554 0.39419 0.41814 Eigenvalues --- 0.44291 0.50619 0.59974 0.63484 0.64329 Eigenvalues --- 0.70889 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D27 D16 1 -0.69275 -0.40850 -0.27249 -0.23683 0.21590 D13 R16 A28 A23 D18 1 0.16185 -0.15589 0.10283 -0.09641 0.09043 RFO step: Lambda0=3.265721716D-06 Lambda=-3.00451785D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546512 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76034 -0.00011 0.00000 -0.00021 -0.00021 2.76013 R2 2.55842 0.00008 0.00000 0.00028 0.00028 2.55870 R3 2.05913 0.00000 0.00000 -0.00007 -0.00007 2.05906 R4 2.76116 -0.00018 0.00000 -0.00136 -0.00135 2.75981 R5 2.59638 0.00069 0.00000 0.00060 0.00060 2.59698 R6 2.75944 -0.00009 0.00000 -0.00096 -0.00096 2.75848 R7 2.58378 0.00041 0.00000 0.00192 0.00193 2.58571 R8 2.55741 0.00006 0.00000 0.00043 0.00043 2.55784 R9 2.06053 0.00000 0.00000 -0.00002 -0.00002 2.06051 R10 2.73803 -0.00009 0.00000 -0.00044 -0.00044 2.73758 R11 2.05580 0.00000 0.00000 -0.00010 -0.00010 2.05569 R12 2.06007 0.00000 0.00000 -0.00005 -0.00005 2.06002 R13 2.04673 0.00008 0.00000 0.00032 0.00032 2.04705 R14 2.04932 0.00001 0.00000 0.00013 0.00014 2.04945 R15 4.00061 0.00007 0.00000 -0.02426 -0.02426 3.97635 R16 4.08374 0.00002 0.00000 -0.00158 -0.00158 4.08215 R17 2.04832 0.00016 0.00000 -0.00032 -0.00032 2.04800 R18 2.04601 0.00020 0.00000 -0.00003 -0.00003 2.04599 R19 4.37035 0.00094 0.00000 0.02191 0.02191 4.39226 R20 2.74206 0.00047 0.00000 0.00123 0.00123 2.74329 R21 2.69510 0.00017 0.00000 -0.00053 -0.00053 2.69457 A1 2.12242 0.00001 0.00000 -0.00009 -0.00009 2.12234 A2 2.04257 0.00000 0.00000 0.00012 0.00012 2.04269 A3 2.11819 0.00000 0.00000 -0.00003 -0.00003 2.11816 A4 2.05212 0.00002 0.00000 -0.00005 -0.00005 2.05207 A5 2.10253 0.00000 0.00000 -0.00027 -0.00028 2.10225 A6 2.12152 -0.00001 0.00000 0.00050 0.00050 2.12203 A7 2.06027 0.00002 0.00000 0.00051 0.00051 2.06078 A8 2.11336 0.00000 0.00000 -0.00086 -0.00085 2.11251 A9 2.10302 -0.00002 0.00000 0.00015 0.00015 2.10316 A10 2.12391 0.00001 0.00000 -0.00013 -0.00013 2.12379 A11 2.04101 0.00000 0.00000 0.00034 0.00034 2.04136 A12 2.11821 -0.00001 0.00000 -0.00022 -0.00022 2.11799 A13 2.09851 -0.00004 0.00000 -0.00021 -0.00021 2.09830 A14 2.12737 0.00002 0.00000 -0.00004 -0.00004 2.12732 A15 2.05728 0.00002 0.00000 0.00025 0.00025 2.05753 A16 2.10871 -0.00003 0.00000 -0.00008 -0.00008 2.10862 A17 2.12105 0.00002 0.00000 -0.00007 -0.00007 2.12097 A18 2.05342 0.00001 0.00000 0.00015 0.00015 2.05357 A19 2.13379 -0.00003 0.00000 -0.00075 -0.00076 2.13303 A20 2.16564 -0.00002 0.00000 -0.00128 -0.00130 2.16434 A21 1.69954 0.00019 0.00000 0.00414 0.00415 1.70369 A22 1.97761 0.00003 0.00000 0.00090 0.00088 1.97850 A23 1.75288 -0.00002 0.00000 -0.00483 -0.00483 1.74805 A24 2.14142 0.00000 0.00000 0.00161 0.00159 2.14300 A25 2.11824 -0.00003 0.00000 -0.00023 -0.00023 2.11802 A26 1.66908 -0.00001 0.00000 -0.00343 -0.00343 1.66565 A27 1.96287 -0.00001 0.00000 0.00019 0.00020 1.96307 A28 1.55710 -0.00004 0.00000 -0.00611 -0.00610 1.55100 A29 1.81183 0.00017 0.00000 0.00557 0.00557 1.81740 A30 1.68045 -0.00011 0.00000 -0.00230 -0.00231 1.67815 A31 1.83803 0.00008 0.00000 -0.00026 -0.00025 1.83778 A32 2.27479 0.00002 0.00000 0.00223 0.00223 2.27702 A33 2.11493 0.00001 0.00000 0.00308 0.00306 2.11799 A34 1.98637 0.00000 0.00000 0.00048 0.00050 1.98687 D1 -0.00496 0.00000 0.00000 0.00197 0.00197 -0.00299 D2 -3.02152 -0.00004 0.00000 0.00036 0.00036 -3.02116 D3 3.13772 0.00001 0.00000 0.00238 0.00238 3.14010 D4 0.12116 -0.00003 0.00000 0.00077 0.00077 0.12192 D5 0.01491 -0.00001 0.00000 -0.00019 -0.00019 0.01472 D6 -3.13223 0.00000 0.00000 -0.00003 -0.00003 -3.13226 D7 -3.12781 -0.00002 0.00000 -0.00061 -0.00062 -3.12843 D8 0.00823 -0.00001 0.00000 -0.00045 -0.00045 0.00778 D9 -0.01776 0.00001 0.00000 -0.00276 -0.00276 -0.02051 D10 -3.03730 0.00000 0.00000 -0.00098 -0.00098 -3.03829 D11 2.99736 0.00005 0.00000 -0.00119 -0.00119 2.99618 D12 -0.02218 0.00004 0.00000 0.00059 0.00059 -0.02160 D13 -2.79607 0.00006 0.00000 -0.00209 -0.00209 -2.79817 D14 -0.04943 -0.00008 0.00000 0.00287 0.00287 -0.04656 D15 1.86937 0.00011 0.00000 0.00722 0.00722 1.87659 D16 0.47560 0.00001 0.00000 -0.00372 -0.00373 0.47187 D17 -3.06094 -0.00013 0.00000 0.00124 0.00124 -3.05971 D18 -1.14214 0.00006 0.00000 0.00559 0.00559 -1.13655 D19 0.03228 -0.00002 0.00000 0.00190 0.00190 0.03418 D20 -3.11970 -0.00001 0.00000 0.00157 0.00157 -3.11812 D21 3.05258 -0.00001 0.00000 0.00007 0.00007 3.05265 D22 -0.09940 0.00000 0.00000 -0.00026 -0.00026 -0.09966 D23 2.90324 0.00015 0.00000 0.00154 0.00154 2.90478 D24 -0.36531 -0.00005 0.00000 -0.00995 -0.00995 -0.37526 D25 1.03025 0.00005 0.00000 0.00482 0.00482 1.03507 D26 -0.11333 0.00014 0.00000 0.00333 0.00333 -0.11000 D27 2.90130 -0.00006 0.00000 -0.00816 -0.00816 2.89315 D28 -1.98632 0.00004 0.00000 0.00661 0.00661 -1.97971 D29 -0.02324 0.00001 0.00000 -0.00010 -0.00010 -0.02334 D30 3.12626 0.00001 0.00000 -0.00032 -0.00032 3.12594 D31 3.12919 0.00000 0.00000 0.00024 0.00024 3.12944 D32 -0.00449 0.00000 0.00000 0.00002 0.00002 -0.00447 D33 -0.00080 0.00000 0.00000 -0.00079 -0.00079 -0.00159 D34 -3.13705 -0.00001 0.00000 -0.00095 -0.00095 -3.13800 D35 3.13319 0.00001 0.00000 -0.00058 -0.00058 3.13262 D36 -0.00306 0.00000 0.00000 -0.00073 -0.00073 -0.00379 D37 -0.69607 0.00003 0.00000 -0.00150 -0.00152 -0.69759 D38 -2.87466 0.00001 0.00000 -0.00063 -0.00063 -2.87529 D39 1.11281 -0.00004 0.00000 -0.00254 -0.00254 1.11027 D40 -1.24081 -0.00004 0.00000 -0.00380 -0.00379 -1.24460 D41 -1.03017 -0.00004 0.00000 -0.00334 -0.00335 -1.03352 D42 2.89939 -0.00004 0.00000 -0.00459 -0.00460 2.89478 D43 -3.00176 -0.00003 0.00000 -0.00244 -0.00244 -3.00420 D44 0.92780 -0.00003 0.00000 -0.00369 -0.00369 0.92411 D45 -0.24674 -0.00002 0.00000 0.00141 0.00142 -0.24532 D46 0.31447 -0.00003 0.00000 0.00296 0.00294 0.31742 D47 1.78189 -0.00001 0.00000 -0.00005 -0.00004 1.78184 D48 2.34310 -0.00001 0.00000 0.00150 0.00148 2.34459 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.017542 0.001800 NO RMS Displacement 0.005467 0.001200 NO Predicted change in Energy=-1.341288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379495 -1.417803 -0.578246 2 6 0 0.469324 -0.316668 -0.882278 3 6 0 0.791166 0.997731 -0.333076 4 6 0 1.981984 1.120427 0.502208 5 6 0 2.796880 0.065659 0.737799 6 6 0 2.485448 -1.235063 0.181232 7 1 0 1.130255 -2.394836 -0.991194 8 1 0 2.192691 2.104806 0.921151 9 1 0 3.692846 0.156746 1.347975 10 1 0 3.168481 -2.055951 0.400238 11 6 0 -0.071595 2.050693 -0.471476 12 1 0 0.036025 2.964415 0.100328 13 1 0 -0.840284 2.108819 -1.234319 14 6 0 -0.717049 -0.553480 -1.534230 15 1 0 -1.268367 0.223821 -2.050342 16 1 0 -0.984829 -1.546022 -1.873896 17 16 0 -2.064321 -0.208391 0.328046 18 8 0 -1.721453 1.190306 0.511037 19 8 0 -1.835983 -1.335143 1.171546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460598 0.000000 3 C 2.498208 1.460428 0.000000 4 C 2.823648 2.504034 1.459726 0.000000 5 C 2.437543 2.861529 2.457320 1.353549 0.000000 6 C 1.354006 2.457491 2.849645 2.429987 1.448667 7 H 1.089605 2.183454 3.472407 3.913153 3.438182 8 H 3.913854 3.476476 2.182424 1.090373 2.134663 9 H 3.397224 3.948322 3.457302 2.138002 1.087826 10 H 2.136617 3.457658 3.938825 3.392278 2.180198 11 C 3.761320 2.462874 1.368298 2.455736 3.691999 12 H 4.633488 3.452357 2.150796 2.710822 4.053576 13 H 4.218402 2.778848 2.169881 3.457982 4.614404 14 C 2.460987 1.374264 2.474619 3.772774 4.230030 15 H 3.445747 2.162422 2.790988 4.228971 4.932036 16 H 2.699107 2.146899 3.463951 4.643037 4.870297 17 S 3.760839 2.809976 3.169482 4.262473 4.886132 18 O 4.195790 3.001967 2.657605 3.704107 4.661715 19 O 3.661680 3.251142 3.822054 4.588541 4.859404 6 7 8 9 10 6 C 0.000000 7 H 2.134527 0.000000 8 H 3.433353 5.003260 0.000000 9 H 2.180879 4.306874 2.495513 0.000000 10 H 1.090116 2.491042 4.305277 2.463573 0.000000 11 C 4.214343 4.634358 2.658820 4.590038 5.303064 12 H 4.862288 5.577664 2.462496 4.776188 5.925057 13 H 4.924006 4.921894 3.720887 5.570287 6.007269 14 C 3.696398 2.664209 4.643487 5.315892 4.593139 15 H 4.604280 3.705745 4.934247 6.013875 5.557726 16 H 4.045129 2.444018 5.589048 5.929630 4.762530 17 S 4.666478 4.089774 4.881066 5.858205 5.549856 18 O 4.867156 4.821014 4.040424 5.575244 5.870427 19 O 4.434581 3.820858 5.303410 5.729294 5.114600 11 12 13 14 15 11 C 0.000000 12 H 1.083250 0.000000 13 H 1.084524 1.811421 0.000000 14 C 2.885788 3.951517 2.681971 0.000000 15 H 2.694911 3.719903 2.098182 1.083753 0.000000 16 H 3.967006 5.028295 3.713195 1.082690 1.801075 17 S 3.116673 3.811825 3.051018 2.324285 2.545011 18 O 2.104194 2.530786 2.160183 2.869275 2.774896 19 O 4.156497 4.810210 4.317461 3.030550 3.623964 16 17 18 19 16 H 0.000000 17 S 2.793404 0.000000 18 O 3.703783 1.451688 0.000000 19 O 3.169171 1.425903 2.612906 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 -1.426615 -1.402083 0.541759 2 6 0 -0.489045 -0.334632 0.880662 3 6 0 -0.763196 0.998959 0.352243 4 6 0 -1.936710 1.173016 -0.498268 5 6 0 -2.778750 0.147756 -0.766425 6 6 0 -2.514712 -1.171994 -0.230535 7 1 0 -1.212903 -2.393770 0.939407 8 1 0 -2.111599 2.171004 -0.901189 9 1 0 -3.662018 0.277142 -1.388087 10 1 0 -3.218287 -1.967780 -0.475606 11 6 0 0.128139 2.022818 0.523920 12 1 0 0.056565 2.949998 -0.031638 13 1 0 0.886249 2.043477 1.299184 14 6 0 0.679497 -0.619133 1.545621 15 1 0 1.245515 0.131421 2.084891 16 1 0 0.912418 -1.625490 1.869986 17 16 0 2.065225 -0.279389 -0.289217 18 8 0 1.766859 1.132153 -0.450218 19 8 0 1.816742 -1.382655 -1.157699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576191 0.8110013 0.6889179 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 341.0740033865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002310 0.000629 0.001259 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540792976415E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 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 -0.000021130 0.000015194 -0.000012202 2 6 0.000096250 0.000030096 0.000032657 3 6 0.000072634 -0.000105532 0.000004047 4 6 -0.000023878 0.000009324 -0.000024653 5 6 0.000008315 -0.000022941 -0.000000013 6 6 0.000014097 0.000014045 0.000012279 7 1 -0.000000903 -0.000000527 0.000001594 8 1 0.000000630 -0.000000494 -0.000000371 9 1 -0.000001226 -0.000000177 -0.000000481 10 1 -0.000000390 0.000000253 0.000000088 11 6 -0.000106483 0.000027392 0.000042500 12 1 0.000028666 0.000028414 -0.000017431 13 1 0.000008183 0.000000333 -0.000012344 14 6 -0.000043904 -0.000014015 -0.000039362 15 1 0.000000715 0.000005343 -0.000020540 16 1 0.000034371 -0.000021882 -0.000052695 17 16 -0.000080713 -0.000066138 0.000059583 18 8 0.000016815 0.000120416 0.000010314 19 8 -0.000002049 -0.000019103 0.000017030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120416 RMS 0.000038730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112511 RMS 0.000022920 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01744 0.00302 0.00586 0.00830 0.01049 Eigenvalues --- 0.01248 0.01359 0.01571 0.01902 0.02056 Eigenvalues --- 0.02157 0.02302 0.02365 0.02810 0.02995 Eigenvalues --- 0.03043 0.03182 0.04323 0.04596 0.05196 Eigenvalues --- 0.05784 0.06459 0.06592 0.08513 0.10336 Eigenvalues --- 0.10928 0.10988 0.11109 0.11186 0.13823 Eigenvalues --- 0.14782 0.14984 0.16461 0.23868 0.25935 Eigenvalues --- 0.26135 0.26228 0.27150 0.27272 0.27713 Eigenvalues --- 0.28010 0.31971 0.36505 0.39419 0.41804 Eigenvalues --- 0.44283 0.50611 0.59970 0.63448 0.64320 Eigenvalues --- 0.70886 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D27 D16 1 0.68932 0.41044 0.27100 0.23726 -0.21948 D13 R16 A28 A23 D18 1 -0.16501 0.15799 -0.10519 0.09281 -0.09008 RFO step: Lambda0=1.282327059D-09 Lambda=-6.11971226D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060792 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76013 -0.00002 0.00000 -0.00001 -0.00001 2.76012 R2 2.55870 0.00001 0.00000 0.00003 0.00003 2.55873 R3 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R4 2.75981 -0.00004 0.00000 -0.00016 -0.00016 2.75965 R5 2.59698 0.00007 0.00000 0.00000 0.00000 2.59699 R6 2.75848 -0.00002 0.00000 -0.00012 -0.00012 2.75836 R7 2.58571 0.00010 0.00000 0.00026 0.00026 2.58596 R8 2.55784 0.00001 0.00000 0.00005 0.00005 2.55789 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73758 -0.00002 0.00000 -0.00005 -0.00005 2.73754 R11 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04705 0.00002 0.00000 0.00006 0.00006 2.04710 R14 2.04945 0.00000 0.00000 0.00002 0.00002 2.04947 R15 3.97635 0.00000 0.00000 -0.00198 -0.00198 3.97437 R16 4.08215 0.00000 0.00000 -0.00067 -0.00067 4.08149 R17 2.04800 0.00001 0.00000 -0.00006 -0.00006 2.04794 R18 2.04599 0.00003 0.00000 0.00002 0.00002 2.04601 R19 4.39226 0.00011 0.00000 0.00305 0.00305 4.39531 R20 2.74329 0.00011 0.00000 0.00022 0.00022 2.74351 R21 2.69457 0.00002 0.00000 -0.00007 -0.00007 2.69449 A1 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A2 2.04269 0.00000 0.00000 0.00002 0.00002 2.04271 A3 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A4 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05204 A5 2.10225 0.00000 0.00000 -0.00002 -0.00002 2.10224 A6 2.12203 0.00000 0.00000 0.00007 0.00007 2.12210 A7 2.06078 0.00001 0.00000 0.00008 0.00008 2.06086 A8 2.11251 0.00000 0.00000 -0.00007 -0.00007 2.11244 A9 2.10316 -0.00001 0.00000 0.00001 0.00001 2.10318 A10 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12377 A11 2.04136 0.00000 0.00000 0.00005 0.00005 2.04140 A12 2.11799 0.00000 0.00000 -0.00003 -0.00003 2.11796 A13 2.09830 -0.00001 0.00000 -0.00003 -0.00003 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05753 0.00000 0.00000 0.00003 0.00003 2.05756 A16 2.10862 -0.00001 0.00000 0.00000 0.00000 2.10862 A17 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A18 2.05357 0.00000 0.00000 0.00001 0.00001 2.05359 A19 2.13303 0.00000 0.00000 -0.00010 -0.00010 2.13293 A20 2.16434 -0.00001 0.00000 -0.00018 -0.00018 2.16416 A21 1.70369 0.00003 0.00000 0.00058 0.00058 1.70427 A22 1.97850 0.00000 0.00000 0.00010 0.00010 1.97859 A23 1.74805 0.00001 0.00000 0.00026 0.00026 1.74830 A24 2.14300 0.00000 0.00000 0.00020 0.00020 2.14320 A25 2.11802 -0.00002 0.00000 -0.00012 -0.00012 2.11789 A26 1.66565 0.00001 0.00000 -0.00042 -0.00042 1.66523 A27 1.96307 0.00000 0.00000 -0.00005 -0.00005 1.96302 A28 1.55100 0.00000 0.00000 -0.00084 -0.00084 1.55016 A29 1.81740 0.00004 0.00000 0.00125 0.00125 1.81865 A30 1.67815 -0.00001 0.00000 -0.00029 -0.00029 1.67786 A31 1.83778 0.00001 0.00000 0.00012 0.00012 1.83790 A32 2.27702 0.00000 0.00000 0.00020 0.00020 2.27722 A33 2.11799 -0.00001 0.00000 0.00019 0.00019 2.11818 A34 1.98687 -0.00001 0.00000 0.00008 0.00008 1.98695 D1 -0.00299 0.00000 0.00000 -0.00009 -0.00009 -0.00308 D2 -3.02116 -0.00001 0.00000 -0.00036 -0.00036 -3.02152 D3 3.14010 0.00000 0.00000 -0.00009 -0.00009 3.14000 D4 0.12192 -0.00001 0.00000 -0.00036 -0.00036 0.12156 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D7 -3.12843 0.00000 0.00000 0.00000 0.00000 -3.12842 D8 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D9 -0.02051 0.00000 0.00000 0.00013 0.00013 -0.02038 D10 -3.03829 0.00000 0.00000 -0.00008 -0.00008 -3.03837 D11 2.99618 0.00001 0.00000 0.00039 0.00039 2.99657 D12 -0.02160 0.00000 0.00000 0.00018 0.00018 -0.02141 D13 -2.79817 0.00002 0.00000 -0.00050 -0.00050 -2.79866 D14 -0.04656 -0.00003 0.00000 -0.00043 -0.00043 -0.04699 D15 1.87659 0.00001 0.00000 0.00076 0.00076 1.87735 D16 0.47187 0.00001 0.00000 -0.00077 -0.00077 0.47110 D17 -3.05971 -0.00004 0.00000 -0.00070 -0.00070 -3.06041 D18 -1.13655 0.00001 0.00000 0.00049 0.00049 -1.13607 D19 0.03418 -0.00001 0.00000 -0.00009 -0.00009 0.03410 D20 -3.11812 0.00000 0.00000 -0.00008 -0.00008 -3.11820 D21 3.05265 0.00000 0.00000 0.00012 0.00012 3.05277 D22 -0.09966 0.00000 0.00000 0.00013 0.00013 -0.09953 D23 2.90478 0.00004 0.00000 0.00113 0.00113 2.90591 D24 -0.37526 -0.00001 0.00000 -0.00059 -0.00059 -0.37585 D25 1.03507 0.00001 0.00000 0.00044 0.00044 1.03551 D26 -0.11000 0.00003 0.00000 0.00091 0.00091 -0.10909 D27 2.89315 -0.00002 0.00000 -0.00081 -0.00081 2.89233 D28 -1.97971 0.00000 0.00000 0.00022 0.00022 -1.97949 D29 -0.02334 0.00000 0.00000 0.00000 0.00000 -0.02334 D30 3.12594 0.00000 0.00000 -0.00001 -0.00001 3.12593 D31 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00447 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D33 -0.00159 0.00000 0.00000 0.00005 0.00005 -0.00154 D34 -3.13800 0.00000 0.00000 0.00005 0.00005 -3.13795 D35 3.13262 0.00000 0.00000 0.00006 0.00006 3.13267 D36 -0.00379 0.00000 0.00000 0.00006 0.00006 -0.00374 D37 -0.69759 0.00001 0.00000 0.00022 0.00022 -0.69736 D38 -2.87529 0.00000 0.00000 0.00007 0.00007 -2.87521 D39 1.11027 0.00000 0.00000 0.00000 0.00000 1.11028 D40 -1.24460 0.00000 0.00000 -0.00012 -0.00012 -1.24473 D41 -1.03352 0.00000 0.00000 -0.00010 -0.00010 -1.03362 D42 2.89478 0.00000 0.00000 -0.00022 -0.00022 2.89456 D43 -3.00420 0.00000 0.00000 0.00007 0.00007 -3.00413 D44 0.92411 0.00000 0.00000 -0.00005 -0.00005 0.92405 D45 -0.24532 0.00000 0.00000 -0.00017 -0.00017 -0.24549 D46 0.31742 0.00000 0.00000 0.00003 0.00003 0.31744 D47 1.78184 0.00000 0.00000 -0.00019 -0.00019 1.78166 D48 2.34459 0.00000 0.00000 0.00001 0.00001 2.34460 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-3.053455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379775 -1.417890 -0.578484 2 6 0 0.469408 -0.316865 -0.882309 3 6 0 0.790977 0.997384 -0.332808 4 6 0 1.981755 1.120229 0.502399 5 6 0 2.796920 0.065587 0.737781 6 6 0 2.485721 -1.235077 0.181012 7 1 0 1.130710 -2.394899 -0.991583 8 1 0 2.192286 2.104572 0.921513 9 1 0 3.692896 0.156783 1.347911 10 1 0 3.168896 -2.055884 0.399860 11 6 0 -0.072063 2.050301 -0.471138 12 1 0 0.035982 2.964317 0.100174 13 1 0 -0.840269 2.108477 -1.234477 14 6 0 -0.716740 -0.553740 -1.534653 15 1 0 -1.268497 0.223540 -2.050262 16 1 0 -0.983879 -1.546206 -1.875073 17 16 0 -2.064830 -0.207602 0.328851 18 8 0 -1.721409 1.191178 0.511097 19 8 0 -1.836927 -1.334137 1.172693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498116 1.460345 0.000000 4 C 2.823603 2.503966 1.459662 0.000000 5 C 2.437531 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448642 7 H 1.089601 2.183456 3.472316 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457655 3.938748 3.392272 2.180183 11 C 3.761343 2.462870 1.368433 2.455804 3.692105 12 H 4.633583 3.452432 2.150887 2.710807 4.053635 13 H 4.218316 2.778770 2.169908 3.457917 4.614363 14 C 2.460973 1.374267 2.474596 3.772748 4.230051 15 H 3.445833 2.162514 2.791042 4.228979 4.932114 16 H 2.698976 2.146836 3.463892 4.642977 4.870249 17 S 3.762094 2.810908 3.169451 4.262406 4.886560 18 O 4.196637 3.002574 2.657408 3.703853 4.661935 19 O 3.663442 3.252239 3.822094 4.588631 4.860135 6 7 8 9 10 6 C 0.000000 7 H 2.134531 0.000000 8 H 3.433322 5.003210 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491034 4.305262 2.463589 0.000000 11 C 4.214412 4.634363 2.658890 4.590127 5.303131 12 H 4.862372 5.577773 2.462398 4.776203 5.925147 13 H 4.923939 4.921803 3.720845 5.570226 6.007192 14 C 3.696414 2.664180 4.643469 5.315910 4.593140 15 H 4.604378 3.705835 4.934242 6.013938 5.557816 16 H 4.045048 2.443833 5.589016 5.929589 4.762419 17 S 4.667448 4.091367 4.880618 5.858555 5.550952 18 O 4.867814 4.822092 4.039769 5.575386 5.871189 19 O 4.436049 3.823110 5.303052 5.729964 5.116292 11 12 13 14 15 11 C 0.000000 12 H 1.083280 0.000000 13 H 1.084533 1.811510 0.000000 14 C 2.885776 3.951705 2.681934 0.000000 15 H 2.694837 3.719933 2.098065 1.083722 0.000000 16 H 3.967027 5.028572 3.713179 1.082699 1.801027 17 S 3.115963 3.811400 3.050863 2.325898 2.545625 18 O 2.103145 2.530079 2.159831 2.870399 2.775250 19 O 4.155881 4.809864 4.317336 3.032089 3.624488 16 17 18 19 16 H 0.000000 17 S 2.795996 0.000000 18 O 3.705541 1.451805 0.000000 19 O 3.171994 1.425865 2.613097 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 -1.427752 -1.401998 0.541333 2 6 0 -0.489662 -0.335143 0.880657 3 6 0 -0.762883 0.998589 0.352341 4 6 0 -1.936058 1.173548 -0.498342 5 6 0 -2.778692 0.148841 -0.766879 6 6 0 -2.515543 -1.171141 -0.231187 7 1 0 -1.214708 -2.393882 0.938835 8 1 0 -2.110274 2.171709 -0.901126 9 1 0 -3.661750 0.278896 -1.388684 10 1 0 -3.219503 -1.966485 -0.476571 11 6 0 0.129084 2.021989 0.524551 12 1 0 0.057593 2.949690 -0.030206 13 1 0 0.886504 2.042134 1.300515 14 6 0 0.678358 -0.620397 1.546215 15 1 0 1.244969 0.129721 2.085406 16 1 0 0.910153 -1.626878 1.871033 17 16 0 2.065577 -0.279495 -0.289326 18 8 0 1.767239 1.132307 -0.449169 19 8 0 1.817345 -1.382146 -1.158597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575320 0.8107257 0.6888330 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 341.0604170574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000093 0.000128 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824941544E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9998 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 -0.000000760 0.000000854 -0.000000008 2 6 0.000007261 -0.000000395 -0.000002558 3 6 -0.000006439 -0.000000360 0.000003255 4 6 0.000000615 -0.000000050 -0.000000101 5 6 -0.000000419 0.000000063 -0.000000117 6 6 0.000000249 0.000000182 -0.000000095 7 1 -0.000000248 -0.000000176 0.000000551 8 1 -0.000000029 0.000000024 -0.000000079 9 1 0.000000082 -0.000000013 -0.000000042 10 1 -0.000000066 -0.000000021 0.000000114 11 6 0.000010914 0.000001691 -0.000005210 12 1 -0.000001486 -0.000001770 0.000000644 13 1 -0.000002121 0.000000811 -0.000000855 14 6 -0.000005868 -0.000001008 0.000001723 15 1 0.000001802 0.000001426 -0.000003224 16 1 0.000004605 -0.000002771 -0.000007193 17 16 -0.000004245 0.000002195 0.000005065 18 8 -0.000004308 0.000000770 0.000004804 19 8 0.000000461 -0.000001451 0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010914 RMS 0.000003002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010364 RMS 0.000001765 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01725 0.00305 0.00588 0.00830 0.01048 Eigenvalues --- 0.01231 0.01383 0.01569 0.01878 0.02054 Eigenvalues --- 0.02152 0.02302 0.02360 0.02812 0.03002 Eigenvalues --- 0.03060 0.03167 0.04313 0.04572 0.05197 Eigenvalues --- 0.05767 0.06325 0.06578 0.08514 0.10335 Eigenvalues --- 0.10928 0.10988 0.11109 0.11186 0.13823 Eigenvalues --- 0.14782 0.14983 0.16461 0.23868 0.25934 Eigenvalues --- 0.26135 0.26228 0.27150 0.27273 0.27709 Eigenvalues --- 0.28010 0.31946 0.36468 0.39419 0.41797 Eigenvalues --- 0.44279 0.50604 0.59966 0.63428 0.64316 Eigenvalues --- 0.70885 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D27 D16 1 0.67536 0.42819 0.26695 0.23271 -0.22834 D13 R16 A28 A23 R20 1 -0.17103 0.15276 -0.11280 0.09492 -0.08926 RFO step: Lambda0=1.630550885D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011672 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 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R2 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R15 3.97437 0.00000 0.00000 -0.00026 -0.00026 3.97411 R16 4.08149 0.00000 0.00000 0.00007 0.00007 4.08156 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R19 4.39531 0.00001 0.00000 0.00008 0.00008 4.39539 R20 2.74351 0.00000 0.00000 0.00003 0.00003 2.74355 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A6 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A22 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A23 1.74830 0.00000 0.00000 -0.00014 -0.00014 1.74816 A24 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A25 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11787 A26 1.66523 0.00000 0.00000 -0.00004 -0.00004 1.66519 A27 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A28 1.55016 0.00000 0.00000 0.00001 0.00001 1.55016 A29 1.81865 0.00001 0.00000 0.00020 0.00020 1.81885 A30 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67784 A31 1.83790 0.00000 0.00000 0.00004 0.00004 1.83794 A32 2.27722 0.00000 0.00000 -0.00006 -0.00006 2.27716 A33 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A34 1.98695 0.00000 0.00000 0.00003 0.00003 1.98698 D1 -0.00308 0.00000 0.00000 0.00003 0.00003 -0.00305 D2 -3.02152 0.00000 0.00000 0.00008 0.00008 -3.02144 D3 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D4 0.12156 0.00000 0.00000 0.00006 0.00006 0.12162 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D7 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D8 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D9 -0.02038 0.00000 0.00000 -0.00005 -0.00005 -0.02043 D10 -3.03837 0.00000 0.00000 -0.00009 -0.00009 -3.03846 D11 2.99657 0.00000 0.00000 -0.00010 -0.00010 2.99647 D12 -0.02141 0.00000 0.00000 -0.00014 -0.00014 -0.02156 D13 -2.79866 0.00000 0.00000 0.00003 0.00003 -2.79863 D14 -0.04699 0.00000 0.00000 -0.00016 -0.00016 -0.04715 D15 1.87735 0.00000 0.00000 0.00005 0.00005 1.87740 D16 0.47110 0.00000 0.00000 0.00009 0.00009 0.47119 D17 -3.06041 0.00000 0.00000 -0.00010 -0.00010 -3.06051 D18 -1.13607 0.00000 0.00000 0.00011 0.00011 -1.13596 D19 0.03410 0.00000 0.00000 0.00004 0.00004 0.03414 D20 -3.11820 0.00000 0.00000 0.00004 0.00004 -3.11817 D21 3.05277 0.00000 0.00000 0.00009 0.00009 3.05285 D22 -0.09953 0.00000 0.00000 0.00008 0.00008 -0.09945 D23 2.90591 0.00000 0.00000 -0.00004 -0.00004 2.90587 D24 -0.37585 0.00000 0.00000 -0.00006 -0.00006 -0.37591 D25 1.03551 0.00000 0.00000 0.00013 0.00013 1.03564 D26 -0.10909 0.00000 0.00000 -0.00009 -0.00009 -0.10918 D27 2.89233 0.00000 0.00000 -0.00010 -0.00010 2.89223 D28 -1.97949 0.00000 0.00000 0.00008 0.00008 -1.97941 D29 -0.02334 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D30 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D31 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D33 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D34 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D35 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13266 D36 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D37 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69729 D38 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87510 D39 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D40 -1.24473 0.00000 0.00000 0.00014 0.00014 -1.24459 D41 -1.03362 0.00000 0.00000 0.00010 0.00010 -1.03353 D42 2.89456 0.00000 0.00000 0.00015 0.00015 2.89471 D43 -3.00413 0.00000 0.00000 0.00009 0.00009 -3.00404 D44 0.92405 0.00000 0.00000 0.00015 0.00015 0.92420 D45 -0.24549 0.00000 0.00000 -0.00011 -0.00011 -0.24561 D46 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D47 1.78166 0.00000 0.00000 -0.00011 -0.00011 1.78155 D48 2.34460 0.00000 0.00000 -0.00008 -0.00008 2.34452 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.164126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0845 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1031 -DE/DX = 0.0 ! ! R16 R(13,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(14,17) 2.3259 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.5871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.0339 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6832 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9638 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.662 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.2079 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.997 -DE/DX = 0.0 ! ! A21 A(3,11,18) 97.6474 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.365 -DE/DX = 0.0 ! ! A23 A(12,11,18) 100.1704 -DE/DX = 0.0 ! ! A24 A(2,14,15) 122.7965 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.3463 -DE/DX = 0.0 ! ! A26 A(2,14,17) 95.4106 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.4727 -DE/DX = 0.0 ! ! A28 A(15,14,17) 88.8174 -DE/DX = 0.0 ! ! A29 A(16,14,17) 104.2007 -DE/DX = 0.0 ! ! A30 A(14,17,18) 96.1341 -DE/DX = 0.0 ! ! A31 A(14,17,19) 105.304 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.475 -DE/DX = 0.0 ! ! A33 A(11,18,17) 121.3628 -DE/DX = 0.0 ! ! A34 A(13,18,17) 113.8439 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1762 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -173.1202 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9088 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 6.9648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8432 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4654 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2455 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4459 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1678 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -174.0858 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 171.691 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -1.227 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -160.3516 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -2.6924 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) 107.5642 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) 26.9923 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) -175.3485 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) -65.0919 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.9536 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.6598 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 174.9108 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -5.7026 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 166.4965 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -21.5345 -DE/DX = 0.0 ! ! D25 D(2,3,11,18) 59.3304 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -6.2504 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 165.7185 -DE/DX = 0.0 ! ! D28 D(4,3,11,18) -113.4165 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.3374 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.1025 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.3028 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2573 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0884 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7914 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.489 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.214 -DE/DX = 0.0 ! ! D37 D(3,11,18,17) -39.956 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) -164.7375 -DE/DX = 0.0 ! ! D39 D(2,14,17,18) 63.6142 -DE/DX = 0.0 ! ! D40 D(2,14,17,19) -71.3176 -DE/DX = 0.0 ! ! D41 D(15,14,17,18) -59.2222 -DE/DX = 0.0 ! ! D42 D(15,14,17,19) 165.846 -DE/DX = 0.0 ! ! D43 D(16,14,17,18) -172.1239 -DE/DX = 0.0 ! ! D44 D(16,14,17,19) 52.9443 -DE/DX = 0.0 ! ! D45 D(14,17,18,11) -14.0658 -DE/DX = 0.0 ! ! D46 D(14,17,18,13) 18.1882 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) 102.0814 -DE/DX = 0.0 ! ! D48 D(19,17,18,13) 134.3355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379775 -1.417890 -0.578484 2 6 0 0.469408 -0.316865 -0.882309 3 6 0 0.790977 0.997384 -0.332808 4 6 0 1.981755 1.120229 0.502399 5 6 0 2.796920 0.065587 0.737781 6 6 0 2.485721 -1.235077 0.181012 7 1 0 1.130710 -2.394899 -0.991583 8 1 0 2.192286 2.104572 0.921513 9 1 0 3.692896 0.156783 1.347911 10 1 0 3.168896 -2.055884 0.399860 11 6 0 -0.072063 2.050301 -0.471138 12 1 0 0.035982 2.964317 0.100174 13 1 0 -0.840269 2.108477 -1.234477 14 6 0 -0.716740 -0.553740 -1.534653 15 1 0 -1.268497 0.223540 -2.050262 16 1 0 -0.983879 -1.546206 -1.875073 17 16 0 -2.064830 -0.207602 0.328851 18 8 0 -1.721409 1.191178 0.511097 19 8 0 -1.836927 -1.334137 1.172693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498116 1.460345 0.000000 4 C 2.823603 2.503966 1.459662 0.000000 5 C 2.437531 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448642 7 H 1.089601 2.183456 3.472316 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457655 3.938748 3.392272 2.180183 11 C 3.761343 2.462870 1.368433 2.455804 3.692105 12 H 4.633583 3.452432 2.150887 2.710807 4.053635 13 H 4.218316 2.778770 2.169908 3.457917 4.614363 14 C 2.460973 1.374267 2.474596 3.772748 4.230051 15 H 3.445833 2.162514 2.791042 4.228979 4.932114 16 H 2.698976 2.146836 3.463892 4.642977 4.870249 17 S 3.762094 2.810908 3.169451 4.262406 4.886560 18 O 4.196637 3.002574 2.657408 3.703853 4.661935 19 O 3.663442 3.252239 3.822094 4.588631 4.860135 6 7 8 9 10 6 C 0.000000 7 H 2.134531 0.000000 8 H 3.433322 5.003210 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491034 4.305262 2.463589 0.000000 11 C 4.214412 4.634363 2.658890 4.590127 5.303131 12 H 4.862372 5.577773 2.462398 4.776203 5.925147 13 H 4.923939 4.921803 3.720845 5.570226 6.007192 14 C 3.696414 2.664180 4.643469 5.315910 4.593140 15 H 4.604378 3.705835 4.934242 6.013938 5.557816 16 H 4.045048 2.443833 5.589016 5.929589 4.762419 17 S 4.667448 4.091367 4.880618 5.858555 5.550952 18 O 4.867814 4.822092 4.039769 5.575386 5.871189 19 O 4.436049 3.823110 5.303052 5.729964 5.116292 11 12 13 14 15 11 C 0.000000 12 H 1.083280 0.000000 13 H 1.084533 1.811510 0.000000 14 C 2.885776 3.951705 2.681934 0.000000 15 H 2.694837 3.719933 2.098065 1.083722 0.000000 16 H 3.967027 5.028572 3.713179 1.082699 1.801027 17 S 3.115963 3.811400 3.050863 2.325898 2.545625 18 O 2.103145 2.530079 2.159831 2.870399 2.775250 19 O 4.155881 4.809864 4.317336 3.032089 3.624488 16 17 18 19 16 H 0.000000 17 S 2.795996 0.000000 18 O 3.705541 1.451805 0.000000 19 O 3.171994 1.425865 2.613097 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 -1.427752 -1.401998 0.541333 2 6 0 -0.489662 -0.335143 0.880657 3 6 0 -0.762883 0.998589 0.352341 4 6 0 -1.936058 1.173548 -0.498342 5 6 0 -2.778692 0.148841 -0.766879 6 6 0 -2.515543 -1.171141 -0.231187 7 1 0 -1.214708 -2.393882 0.938835 8 1 0 -2.110274 2.171709 -0.901126 9 1 0 -3.661750 0.278896 -1.388684 10 1 0 -3.219503 -1.966485 -0.476571 11 6 0 0.129084 2.021989 0.524551 12 1 0 0.057593 2.949690 -0.030206 13 1 0 0.886504 2.042134 1.300515 14 6 0 0.678358 -0.620397 1.546215 15 1 0 1.244969 0.129721 2.085406 16 1 0 0.910153 -1.626878 1.871033 17 16 0 2.065577 -0.279495 -0.289326 18 8 0 1.767239 1.132307 -0.449169 19 8 0 1.817345 -1.382146 -1.158597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575320 0.8107257 0.6888330 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.03678 0.30297 -0.16235 0.14999 -0.36709 2 1PX 0.01453 -0.00725 0.01903 -0.15423 -0.04000 3 1PY 0.01570 0.10459 -0.04557 -0.00653 -0.01963 4 1PZ 0.00064 -0.03299 0.02463 -0.09604 -0.01960 5 2 C 1S 0.09723 0.38044 -0.12684 -0.27201 -0.30993 6 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04024 7 1PY 0.00677 0.03570 0.01150 -0.08261 0.18564 8 1PZ -0.00916 -0.04391 0.02570 -0.06013 -0.06058 9 3 C 1S 0.06815 0.38379 -0.10977 -0.27888 0.29212 10 1PX 0.02353 -0.01061 0.04868 -0.16612 -0.03750 11 1PY -0.01770 -0.05940 0.03624 -0.04586 0.19154 12 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 13 4 C 1S 0.02353 0.30722 -0.15150 0.14491 0.38239 14 1PX 0.01036 0.03229 0.00477 -0.13180 0.03106 15 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 16 1PZ 0.00674 0.04646 -0.01385 -0.05437 0.01746 17 5 C 1S 0.01504 0.27692 -0.16404 0.36627 0.17670 18 1PX 0.00850 0.09259 -0.04631 0.03902 0.04927 19 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 20 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 21 6 C 1S 0.01744 0.28017 -0.16937 0.37492 -0.15802 22 1PX 0.00948 0.07613 -0.03873 0.01535 -0.08771 23 1PY 0.00541 0.07248 -0.03902 0.06649 0.07887 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 25 7 H 1S 0.01327 0.09188 -0.05034 0.03753 -0.16769 26 8 H 1S 0.00663 0.09596 -0.04541 0.03483 0.17744 27 9 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07085 28 10 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06413 29 11 C 1S 0.04405 0.20567 -0.00369 -0.33843 0.31401 30 1PX 0.00053 -0.05321 0.03963 0.04409 -0.08911 31 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03172 32 1PZ -0.00117 -0.00995 0.00108 -0.01456 -0.04006 33 12 H 1S 0.01078 0.06884 -0.00176 -0.11757 0.14626 34 13 H 1S 0.02620 0.08192 0.01762 -0.15043 0.09583 35 14 C 1S 0.09886 0.18263 -0.02671 -0.30873 -0.30685 36 1PX 0.00116 -0.08344 0.03500 0.07197 0.09602 37 1PY 0.01570 0.03644 0.01516 -0.05434 0.02754 38 1PZ -0.04586 -0.04854 0.01272 0.04142 0.04129 39 15 H 1S 0.04546 0.07305 0.00801 -0.13947 -0.09543 40 16 H 1S 0.03502 0.05693 -0.01693 -0.10554 -0.14017 41 17 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 42 1PX -0.12195 -0.02341 -0.01403 0.03444 0.01738 43 1PY 0.01076 0.16732 0.42121 0.08139 -0.00054 44 1PZ -0.18347 0.09978 0.09827 -0.05425 -0.04740 45 1D 0 -0.02560 -0.00852 -0.03371 -0.01124 -0.00119 46 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 47 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 48 1D+2 -0.08190 0.00795 -0.02460 -0.01970 -0.00526 49 1D-2 -0.00390 -0.01390 -0.03385 -0.00481 -0.00161 50 18 O 1S 0.39513 0.16928 0.59363 0.15444 0.03065 51 1PX 0.02489 -0.01489 0.04291 0.05873 -0.02197 52 1PY -0.23577 -0.03175 -0.17856 -0.06507 0.01466 53 1PZ 0.00749 0.03344 0.04029 -0.03085 0.00264 54 19 O 1S 0.47506 -0.28198 -0.47890 -0.02374 0.05897 55 1PX 0.02952 -0.02664 -0.03266 0.00838 0.00905 56 1PY 0.22484 -0.07531 -0.09056 0.00982 0.01409 57 1PZ 0.14903 -0.05982 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.28026 -0.19861 -0.29883 0.04906 -0.12704 2 1PX -0.16264 -0.12121 -0.01987 0.15538 -0.18486 3 1PY -0.05311 -0.07511 0.18805 0.06581 -0.06202 4 1PZ -0.08802 -0.06446 -0.06072 0.09166 -0.09872 5 2 C 1S -0.13615 -0.18342 0.20366 0.16171 -0.13087 6 1PX -0.14827 0.22226 -0.01406 -0.04672 0.09430 7 1PY 0.01978 -0.00028 0.30594 -0.10007 0.13131 8 1PZ -0.08520 0.12750 -0.08084 0.02870 0.05404 9 3 C 1S 0.10892 -0.19989 0.21727 -0.14611 0.16043 10 1PX 0.13704 0.17437 0.10167 0.08223 -0.11981 11 1PY 0.14116 0.14452 -0.25721 -0.06320 0.03444 12 1PZ 0.04169 0.06551 0.14592 0.06732 -0.08915 13 4 C 1S -0.30083 -0.17144 -0.28634 -0.07345 0.10648 14 1PX 0.13937 -0.14438 0.05281 -0.15109 0.18570 15 1PY 0.06898 -0.04314 -0.17303 -0.07630 0.08890 16 1PZ 0.07018 -0.08814 0.08588 -0.08117 0.10133 17 5 C 1S -0.26368 0.30218 0.10916 0.16770 -0.18832 18 1PX -0.03375 -0.11954 -0.06542 -0.05364 0.07110 19 1PY -0.20567 -0.15403 -0.22695 0.06322 -0.09167 20 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07413 21 6 C 1S 0.30186 0.27572 0.10341 -0.14676 0.19182 22 1PX 0.08467 -0.16803 -0.14117 0.00150 -0.04884 23 1PY -0.14293 0.05059 0.14544 0.10888 -0.12682 24 1PZ 0.09581 -0.12549 -0.13064 -0.02699 0.00519 25 7 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06669 26 8 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 27 9 H 1S -0.12728 0.19352 0.05823 0.12451 -0.15391 28 10 H 1S 0.15051 0.18171 0.05569 -0.11080 0.16353 29 11 C 1S 0.36727 0.27449 -0.15000 0.12085 -0.20911 30 1PX -0.01728 0.09131 -0.02564 0.14433 -0.10421 31 1PY -0.00274 0.05761 -0.17511 0.07436 -0.11821 32 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07157 33 12 H 1S 0.16775 0.13582 -0.17389 0.08568 -0.13451 34 13 H 1S 0.15463 0.19284 -0.06935 0.12480 -0.16428 35 14 C 1S -0.33201 0.31787 -0.16511 -0.09023 0.23975 36 1PX 0.02959 0.09552 -0.07819 -0.16669 0.10617 37 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 38 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 39 15 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18002 40 16 H 1S -0.14842 0.15591 -0.17932 -0.06039 0.15027 41 17 S 1S -0.04022 0.03298 -0.00702 -0.41632 -0.31016 42 1PX 0.01675 -0.03053 -0.00519 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29 11 C 1S 1.13724 30 1PX 0.94314 31 1PY 1.02696 32 1PZ 0.99425 33 12 H 1S 0.85258 34 13 H 1S 0.84885 35 14 C 1S 1.12810 36 1PX 1.09153 37 1PY 1.17043 38 1PZ 1.13953 39 15 H 1S 0.82667 40 16 H 1S 0.82641 41 17 S 1S 1.87479 42 1PX 0.83039 43 1PY 0.77143 44 1PZ 0.85480 45 1D 0 0.07088 46 1D+1 0.01593 47 1D-1 0.12717 48 1D+2 0.18495 49 1D-2 0.07815 50 18 O 1S 1.88458 51 1PX 1.62491 52 1PY 1.42176 53 1PZ 1.71419 54 19 O 1S 1.87481 55 1PX 1.64450 56 1PY 1.47308 57 1PZ 1.62951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079309 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 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0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529592 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826407 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808482 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645439 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621892 Mulliken charges: 1 1 C -0.243001 2 C 0.191535 3 C -0.141835 4 C -0.079309 5 C -0.209032 6 C -0.058315 7 H 0.161785 8 H 0.143521 9 H 0.153602 10 H 0.142550 11 C -0.101581 12 H 0.147420 13 H 0.151145 14 C -0.529592 15 H 0.173329 16 H 0.173593 17 S 1.191518 18 O -0.645439 19 O -0.621892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081217 2 C 0.191535 3 C -0.141835 4 C 0.064212 5 C -0.055431 6 C 0.084235 11 C 0.196984 14 C -0.182671 17 S 1.191518 18 O -0.645439 19 O -0.621892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410604170574D+02 E-N=-6.107009567077D+02 KE=-3.438850284242D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910246 2 O -1.097432 -1.073315 3 O -1.081549 -0.901493 4 O -1.015900 -1.014815 5 O -0.989767 -1.004420 6 O -0.902937 -0.910540 7 O -0.846322 -0.860949 8 O -0.773031 -0.778207 9 O -0.746388 -0.663248 10 O -0.713354 -0.678510 11 O -0.633004 -0.623531 12 O -0.610606 -0.581182 13 O -0.591273 -0.608805 14 O -0.564087 -0.457016 15 O -0.542225 -0.411868 16 O -0.534582 -0.438526 17 O -0.527146 -0.524041 18 O -0.517159 -0.439393 19 O -0.510289 -0.510919 20 O -0.496223 -0.483938 21 O -0.478664 -0.444155 22 O -0.454122 -0.442676 23 O -0.439598 -0.332737 24 O -0.433487 -0.429620 25 O -0.424430 -0.287704 26 O -0.399860 -0.381543 27 O -0.378285 -0.372107 28 O -0.341875 -0.293106 29 O -0.310622 -0.335640 30 V -0.035472 -0.293178 31 V -0.008130 -0.172467 32 V 0.022673 -0.138748 33 V 0.031842 -0.272281 34 V 0.045118 -0.197340 35 V 0.093210 -0.224294 36 V 0.104200 -0.046636 37 V 0.140921 -0.216702 38 V 0.143109 -0.210926 39 V 0.158653 -0.229721 40 V 0.169281 -0.198195 41 V 0.181689 -0.213862 42 V 0.187316 -0.207650 43 V 0.193705 -0.211953 44 V 0.206814 -0.223424 45 V 0.208171 -0.236787 46 V 0.212832 -0.253301 47 V 0.214351 -0.248322 48 V 0.214708 -0.242295 49 V 0.223193 -0.221082 50 V 0.224974 -0.220835 51 V 0.226756 -0.233529 52 V 0.233128 -0.242230 53 V 0.284587 -0.064569 54 V 0.294023 -0.120917 55 V 0.300063 -0.096015 56 V 0.305215 -0.103163 57 V 0.335991 -0.038831 Total kinetic energy from orbitals=-3.438850284242D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|MG5715|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.3797751265, -1.4178900188,-0.5784843071|C,0.4694080801,-0.3168654834,-0.8823086718 |C,0.7909773836,0.9973835081,-0.3328080255|C,1.9817550178,1.1202287824 ,0.5023986134|C,2.7969203194,0.0655873035,0.7377808259|C,2.4857208956, -1.2350773156,0.1810119818|H,1.1307095943,-2.3948985997,-0.991583274|H ,2.1922855031,2.1045717974,0.9215128115|H,3.6928960927,0.1567827157,1. 3479108191|H,3.1688957966,-2.0558838085,0.3998598893|C,-0.07206277,2.0 503008293,-0.4711376908|H,0.0359821239,2.9643165555,0.1001741514|H,-0. 8402686107,2.1084772565,-1.2344766662|C,-0.7167396931,-0.5537402974,-1 .5346527494|H,-1.2684967348,0.2235395328,-2.0502620268|H,-0.9838791684 ,-1.5462061547,-1.8750733956|S,-2.0648296323,-0.207602447,0.3288506224 |O,-1.7214086286,1.1911782868,0.5110967269|O,-1.8369266959,-1.33413744 27,1.1726933656||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD =3.486e-009|RMSF=3.002e-006|Dipole=0.1723567,0.5636785,-0.9735729|PG=C 01 [X(C8H8O2S1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:35:29 2018. 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3797751265,-1.4178900188,-0.5784843071 C,0,0.4694080801,-0.3168654834,-0.8823086718 C,0,0.7909773836,0.9973835081,-0.3328080255 C,0,1.9817550178,1.1202287824,0.5023986134 C,0,2.7969203194,0.0655873035,0.7377808259 C,0,2.4857208956,-1.2350773156,0.1810119818 H,0,1.1307095943,-2.3948985997,-0.991583274 H,0,2.1922855031,2.1045717974,0.9215128115 H,0,3.6928960927,0.1567827157,1.3479108191 H,0,3.1688957966,-2.0558838085,0.3998598893 C,0,-0.07206277,2.0503008293,-0.4711376908 H,0,0.0359821239,2.9643165555,0.1001741514 H,0,-0.8402686107,2.1084772565,-1.2344766662 C,0,-0.7167396931,-0.5537402974,-1.5346527494 H,0,-1.2684967348,0.2235395328,-2.0502620268 H,0,-0.9838791684,-1.5462061547,-1.8750733956 S,0,-2.0648296323,-0.207602447,0.3288506224 O,0,-1.7214086286,1.1911782868,0.5110967269 O,0,-1.8369266959,-1.3341374427,1.1726933656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1031 calculate D2E/DX2 analytically ! ! R16 R(13,18) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.3259 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6005 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0384 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.361 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5735 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.4493 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.5871 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0787 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.0339 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.5032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6832 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9638 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.35 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2222 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8866 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8898 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5222 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.662 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.2079 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.997 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 97.6474 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.365 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 100.1704 calculate D2E/DX2 analytically ! ! A24 A(2,14,15) 122.7965 calculate D2E/DX2 analytically ! ! A25 A(2,14,16) 121.3463 calculate D2E/DX2 analytically ! ! A26 A(2,14,17) 95.4106 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.4727 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 88.8174 calculate D2E/DX2 analytically ! ! A29 A(16,14,17) 104.2007 calculate D2E/DX2 analytically ! ! A30 A(14,17,18) 96.1341 calculate D2E/DX2 analytically ! ! A31 A(14,17,19) 105.304 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 130.475 calculate D2E/DX2 analytically ! ! A33 A(11,18,17) 121.3628 calculate D2E/DX2 analytically ! ! A34 A(13,18,17) 113.8439 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1762 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -173.1202 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9088 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 6.9648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8432 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4654 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2455 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.4459 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1678 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -174.0858 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 171.691 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -1.227 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -160.3516 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -2.6924 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) 107.5642 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) 26.9923 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) -175.3485 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) -65.0919 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.9536 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -178.6598 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) 174.9108 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) -5.7026 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 166.4965 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -21.5345 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,18) 59.3304 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -6.2504 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 165.7185 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,18) -113.4165 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.3374 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.1025 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.3028 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2573 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.7914 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.489 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.214 calculate D2E/DX2 analytically ! ! D37 D(3,11,18,17) -39.956 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) -164.7375 calculate D2E/DX2 analytically ! ! D39 D(2,14,17,18) 63.6142 calculate D2E/DX2 analytically ! ! D40 D(2,14,17,19) -71.3176 calculate D2E/DX2 analytically ! ! D41 D(15,14,17,18) -59.2222 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,19) 165.846 calculate D2E/DX2 analytically ! ! D43 D(16,14,17,18) -172.1239 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,19) 52.9443 calculate D2E/DX2 analytically ! ! D45 D(14,17,18,11) -14.0658 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,13) 18.1882 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) 102.0814 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,13) 134.3355 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 1.379775 -1.417890 -0.578484 2 6 0 0.469408 -0.316865 -0.882309 3 6 0 0.790977 0.997384 -0.332808 4 6 0 1.981755 1.120229 0.502399 5 6 0 2.796920 0.065587 0.737781 6 6 0 2.485721 -1.235077 0.181012 7 1 0 1.130710 -2.394899 -0.991583 8 1 0 2.192286 2.104572 0.921513 9 1 0 3.692896 0.156783 1.347911 10 1 0 3.168896 -2.055884 0.399860 11 6 0 -0.072063 2.050301 -0.471138 12 1 0 0.035982 2.964317 0.100174 13 1 0 -0.840269 2.108477 -1.234477 14 6 0 -0.716740 -0.553740 -1.534653 15 1 0 -1.268497 0.223540 -2.050262 16 1 0 -0.983879 -1.546206 -1.875073 17 16 0 -2.064830 -0.207602 0.328851 18 8 0 -1.721409 1.191178 0.511097 19 8 0 -1.836927 -1.334137 1.172693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460593 0.000000 3 C 2.498116 1.460345 0.000000 4 C 2.823603 2.503966 1.459662 0.000000 5 C 2.437531 2.861516 2.457277 1.353576 0.000000 6 C 1.354020 2.457495 2.849570 2.429967 1.448642 7 H 1.089601 2.183456 3.472316 3.913104 3.438161 8 H 3.913809 3.476412 2.182396 1.090372 2.134666 9 H 3.397223 3.948303 3.457247 2.138018 1.087818 10 H 2.136620 3.457655 3.938748 3.392272 2.180183 11 C 3.761343 2.462870 1.368433 2.455804 3.692105 12 H 4.633583 3.452432 2.150887 2.710807 4.053635 13 H 4.218316 2.778770 2.169908 3.457917 4.614363 14 C 2.460973 1.374267 2.474596 3.772748 4.230051 15 H 3.445833 2.162514 2.791042 4.228979 4.932114 16 H 2.698976 2.146836 3.463892 4.642977 4.870249 17 S 3.762094 2.810908 3.169451 4.262406 4.886560 18 O 4.196637 3.002574 2.657408 3.703853 4.661935 19 O 3.663442 3.252239 3.822094 4.588631 4.860135 6 7 8 9 10 6 C 0.000000 7 H 2.134531 0.000000 8 H 3.433322 5.003210 0.000000 9 H 2.180871 4.306868 2.495502 0.000000 10 H 1.090113 2.491034 4.305262 2.463589 0.000000 11 C 4.214412 4.634363 2.658890 4.590127 5.303131 12 H 4.862372 5.577773 2.462398 4.776203 5.925147 13 H 4.923939 4.921803 3.720845 5.570226 6.007192 14 C 3.696414 2.664180 4.643469 5.315910 4.593140 15 H 4.604378 3.705835 4.934242 6.013938 5.557816 16 H 4.045048 2.443833 5.589016 5.929589 4.762419 17 S 4.667448 4.091367 4.880618 5.858555 5.550952 18 O 4.867814 4.822092 4.039769 5.575386 5.871189 19 O 4.436049 3.823110 5.303052 5.729964 5.116292 11 12 13 14 15 11 C 0.000000 12 H 1.083280 0.000000 13 H 1.084533 1.811510 0.000000 14 C 2.885776 3.951705 2.681934 0.000000 15 H 2.694837 3.719933 2.098065 1.083722 0.000000 16 H 3.967027 5.028572 3.713179 1.082699 1.801027 17 S 3.115963 3.811400 3.050863 2.325898 2.545625 18 O 2.103145 2.530079 2.159831 2.870399 2.775250 19 O 4.155881 4.809864 4.317336 3.032089 3.624488 16 17 18 19 16 H 0.000000 17 S 2.795996 0.000000 18 O 3.705541 1.451805 0.000000 19 O 3.171994 1.425865 2.613097 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 -1.427752 -1.401998 0.541333 2 6 0 -0.489662 -0.335143 0.880657 3 6 0 -0.762883 0.998589 0.352341 4 6 0 -1.936058 1.173548 -0.498342 5 6 0 -2.778692 0.148841 -0.766879 6 6 0 -2.515543 -1.171141 -0.231187 7 1 0 -1.214708 -2.393882 0.938835 8 1 0 -2.110274 2.171709 -0.901126 9 1 0 -3.661750 0.278896 -1.388684 10 1 0 -3.219503 -1.966485 -0.476571 11 6 0 0.129084 2.021989 0.524551 12 1 0 0.057593 2.949690 -0.030206 13 1 0 0.886504 2.042134 1.300515 14 6 0 0.678358 -0.620397 1.546215 15 1 0 1.244969 0.129721 2.085406 16 1 0 0.910153 -1.626878 1.871033 17 16 0 2.065577 -0.279495 -0.289326 18 8 0 1.767239 1.132307 -0.449169 19 8 0 1.817345 -1.382146 -1.158597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575320 0.8107257 0.6888330 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.698060232348 -2.649392117492 1.022971282634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.925327984446 -0.633328395499 1.664201288416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.441639296916 1.887059282166 0.665827239848 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 -3.658619367811 2.217683532357 -0.941730619054 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 -5.250966656402 0.281268428691 -1.449192019948 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 -4.753687027897 -2.213135152458 -0.436879939671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.295464866223 -4.523781637533 1.774141577039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.987839835486 4.103934454186 -1.702880747580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.919705018580 0.527037893486 -2.624233033752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.083979368748 -3.716117590403 -0.900588329655 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 C11 Shell 11 SP 6 bf 29 - 32 0.243933002345 3.821005076160 0.991258245828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 0.108835256402 5.574105427868 -0.057081820891 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 34 - 34 1.675250434783 3.859074650985 2.457616743983 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 C14 Shell 14 SP 6 bf 35 - 38 1.281910678853 -1.172380581884 2.921923634026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.352651098556 0.245137698116 3.940846409994 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 1.719939256518 -3.074353217864 3.535739302027 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 3.903374725325 -0.528168539443 -0.546746636977 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 3.339598505333 2.139750147197 -0.848805459998 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 3.434283837831 -2.611877832198 -2.189430612753 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 341.0604170574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\endo\TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824941385E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.03678 0.30297 -0.16235 0.14999 -0.36709 2 1PX 0.01453 -0.00725 0.01903 -0.15423 -0.04000 3 1PY 0.01570 0.10459 -0.04557 -0.00653 -0.01963 4 1PZ 0.00064 -0.03299 0.02463 -0.09604 -0.01960 5 2 C 1S 0.09723 0.38044 -0.12684 -0.27201 -0.30993 6 1PX 0.03425 -0.03685 0.04713 -0.15042 -0.04024 7 1PY 0.00677 0.03570 0.01150 -0.08261 0.18564 8 1PZ -0.00916 -0.04391 0.02570 -0.06013 -0.06058 9 3 C 1S 0.06815 0.38379 -0.10977 -0.27888 0.29212 10 1PX 0.02353 -0.01061 0.04868 -0.16612 -0.03750 11 1PY -0.01770 -0.05940 0.03624 -0.04586 0.19154 12 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 13 4 C 1S 0.02353 0.30722 -0.15150 0.14491 0.38239 14 1PX 0.01036 0.03229 0.00477 -0.13180 0.03106 15 1PY -0.00766 -0.09032 0.05329 -0.10977 0.01349 16 1PZ 0.00674 0.04646 -0.01385 -0.05437 0.01746 17 5 C 1S 0.01504 0.27692 -0.16404 0.36627 0.17670 18 1PX 0.00850 0.09259 -0.04631 0.03902 0.04927 19 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 20 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 21 6 C 1S 0.01744 0.28017 -0.16937 0.37492 -0.15802 22 1PX 0.00948 0.07613 -0.03873 0.01535 -0.08771 23 1PY 0.00541 0.07248 -0.03902 0.06649 0.07887 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 25 7 H 1S 0.01327 0.09188 -0.05034 0.03753 -0.16769 26 8 H 1S 0.00663 0.09596 -0.04541 0.03483 0.17744 27 9 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07085 28 10 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06413 29 11 C 1S 0.04405 0.20567 -0.00369 -0.33843 0.31401 30 1PX 0.00053 -0.05321 0.03963 0.04409 -0.08911 31 1PY -0.02947 -0.08543 0.00448 0.08567 -0.03172 32 1PZ -0.00117 -0.00995 0.00108 -0.01456 -0.04006 33 12 H 1S 0.01078 0.06884 -0.00176 -0.11757 0.14626 34 13 H 1S 0.02620 0.08192 0.01762 -0.15043 0.09583 35 14 C 1S 0.09886 0.18263 -0.02671 -0.30873 -0.30685 36 1PX 0.00116 -0.08344 0.03500 0.07197 0.09602 37 1PY 0.01570 0.03644 0.01516 -0.05434 0.02754 38 1PZ -0.04586 -0.04854 0.01272 0.04142 0.04129 39 15 H 1S 0.04546 0.07305 0.00801 -0.13947 -0.09543 40 16 H 1S 0.03502 0.05693 -0.01693 -0.10554 -0.14017 41 17 S 1S 0.62512 -0.05899 0.05842 0.03921 -0.00586 42 1PX -0.12195 -0.02341 -0.01403 0.03444 0.01738 43 1PY 0.01076 0.16732 0.42121 0.08139 -0.00054 44 1PZ -0.18347 0.09978 0.09827 -0.05425 -0.04740 45 1D 0 -0.02560 -0.00852 -0.03371 -0.01124 -0.00119 46 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 47 1D-1 0.04960 -0.02978 -0.05371 -0.00611 0.00755 48 1D+2 -0.08190 0.00795 -0.02460 -0.01970 -0.00526 49 1D-2 -0.00390 -0.01390 -0.03385 -0.00481 -0.00161 50 18 O 1S 0.39513 0.16928 0.59363 0.15444 0.03065 51 1PX 0.02489 -0.01489 0.04291 0.05873 -0.02197 52 1PY -0.23577 -0.03175 -0.17856 -0.06507 0.01466 53 1PZ 0.00749 0.03344 0.04029 -0.03085 0.00264 54 19 O 1S 0.47506 -0.28198 -0.47890 -0.02374 0.05897 55 1PX 0.02952 -0.02664 -0.03266 0.00838 0.00905 56 1PY 0.22484 -0.07531 -0.09056 0.00982 0.01409 57 1PZ 0.14903 -0.05982 -0.10115 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S 0.28026 -0.19861 -0.29883 0.04906 -0.12704 2 1PX -0.16264 -0.12121 -0.01987 0.15538 -0.18486 3 1PY -0.05311 -0.07511 0.18805 0.06581 -0.06202 4 1PZ -0.08802 -0.06446 -0.06072 0.09166 -0.09872 5 2 C 1S -0.13615 -0.18342 0.20366 0.16171 -0.13087 6 1PX -0.14827 0.22226 -0.01406 -0.04672 0.09430 7 1PY 0.01978 -0.00028 0.30594 -0.10007 0.13131 8 1PZ -0.08520 0.12750 -0.08084 0.02870 0.05404 9 3 C 1S 0.10892 -0.19989 0.21727 -0.14611 0.16043 10 1PX 0.13704 0.17437 0.10167 0.08223 -0.11981 11 1PY 0.14116 0.14452 -0.25721 -0.06320 0.03444 12 1PZ 0.04169 0.06551 0.14592 0.06732 -0.08915 13 4 C 1S -0.30083 -0.17144 -0.28634 -0.07345 0.10648 14 1PX 0.13937 -0.14438 0.05281 -0.15109 0.18570 15 1PY 0.06898 -0.04314 -0.17303 -0.07630 0.08890 16 1PZ 0.07018 -0.08814 0.08588 -0.08117 0.10133 17 5 C 1S -0.26368 0.30218 0.10916 0.16770 -0.18832 18 1PX -0.03375 -0.11954 -0.06542 -0.05364 0.07110 19 1PY -0.20567 -0.15403 -0.22695 0.06322 -0.09167 20 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07413 21 6 C 1S 0.30186 0.27572 0.10341 -0.14676 0.19182 22 1PX 0.08467 -0.16803 -0.14117 0.00150 -0.04884 23 1PY -0.14293 0.05059 0.14544 0.10888 -0.12682 24 1PZ 0.09581 -0.12549 -0.13064 -0.02699 0.00519 25 7 H 1S 0.11608 -0.07446 -0.25268 0.02466 -0.06669 26 8 H 1S -0.12568 -0.06556 -0.24987 -0.04248 0.05752 27 9 H 1S -0.12728 0.19352 0.05823 0.12451 -0.15391 28 10 H 1S 0.15051 0.18171 0.05569 -0.11080 0.16353 29 11 C 1S 0.36727 0.27449 -0.15000 0.12085 -0.20911 30 1PX -0.01728 0.09131 -0.02564 0.14433 -0.10421 31 1PY -0.00274 0.05761 -0.17511 0.07436 -0.11821 32 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07157 33 12 H 1S 0.16775 0.13582 -0.17389 0.08568 -0.13451 34 13 H 1S 0.15463 0.19284 -0.06935 0.12480 -0.16428 35 14 C 1S -0.33201 0.31787 -0.16511 -0.09023 0.23975 36 1PX 0.02959 0.09552 -0.07819 -0.16669 0.10617 37 1PY 0.00327 0.02339 0.14302 -0.01679 0.00502 38 1PZ 0.01045 0.05887 -0.08026 -0.02334 0.13810 39 15 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18002 40 16 H 1S -0.14842 0.15591 -0.17932 -0.06039 0.15027 41 17 S 1S -0.04022 0.03298 -0.00702 -0.41632 -0.31016 42 1PX 0.01675 -0.03053 -0.00519 -0.01562 -0.02093 43 1PY 0.00276 -0.03432 0.01492 -0.00276 -0.00061 44 1PZ -0.05381 0.07898 -0.02600 -0.08777 -0.00339 45 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 46 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 47 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 48 1D+2 -0.00410 0.01051 0.00028 -0.00767 -0.00643 49 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 50 18 O 1S 0.05732 -0.05198 -0.03144 0.41802 0.29730 51 1PX -0.03519 -0.04908 0.00429 -0.07436 -0.01835 52 1PY 0.03714 0.03394 -0.03239 0.25305 0.15720 53 1PZ 0.00895 0.05784 -0.01114 -0.02189 -0.04157 54 19 O 1S 0.06568 -0.01847 -0.00121 0.40030 0.31368 55 1PX 0.00669 -0.00849 -0.00029 -0.03158 -0.03583 56 1PY 0.00565 -0.00714 0.00757 -0.14194 -0.15216 57 1PZ -0.01140 0.02218 -0.01050 -0.13648 -0.11186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.00618 0.07845 -0.18115 -0.00655 -0.00805 2 1PX -0.11178 -0.19913 -0.05146 -0.07880 0.04884 3 1PY 0.22484 -0.20051 0.18751 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1.17043 38 1PZ 0.00000 0.00000 1.13953 39 15 H 1S 0.00000 0.00000 0.00000 0.82667 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82641 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 1.87479 42 1PX 0.00000 0.83039 43 1PY 0.00000 0.00000 0.77143 44 1PZ 0.00000 0.00000 0.00000 0.85480 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07088 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 0.01593 47 1D-1 0.00000 0.12717 48 1D+2 0.00000 0.00000 0.18495 49 1D-2 0.00000 0.00000 0.00000 0.07815 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88458 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 1.62491 52 1PY 0.00000 1.42176 53 1PZ 0.00000 0.00000 1.71419 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64450 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 1.47308 57 1PZ 0.00000 1.62951 Gross orbital populations: 1 1 1 C 1S 1.11259 2 1PX 1.01257 3 1PY 1.06604 4 1PZ 1.05181 5 2 C 1S 1.09041 6 1PX 0.90026 7 1PY 0.93295 8 1PZ 0.88484 9 3 C 1S 1.08720 10 1PX 1.00766 11 1PY 0.98691 12 1PZ 1.06007 13 4 C 1S 1.10927 14 1PX 0.96208 15 1PY 1.04599 16 1PZ 0.96197 17 5 C 1S 1.10591 18 1PX 1.06236 19 1PY 0.98569 20 1PZ 1.05508 21 6 C 1S 1.10847 22 1PX 0.99535 23 1PY 1.00998 24 1PZ 0.94451 25 7 H 1S 0.83822 26 8 H 1S 0.85648 27 9 H 1S 0.84640 28 10 H 1S 0.85745 29 11 C 1S 1.13724 30 1PX 0.94314 31 1PY 1.02696 32 1PZ 0.99425 33 12 H 1S 0.85258 34 13 H 1S 0.84885 35 14 C 1S 1.12810 36 1PX 1.09153 37 1PY 1.17043 38 1PZ 1.13953 39 15 H 1S 0.82667 40 16 H 1S 0.82641 41 17 S 1S 1.87479 42 1PX 0.83039 43 1PY 0.77143 44 1PZ 0.85480 45 1D 0 0.07088 46 1D+1 0.01593 47 1D-1 0.12717 48 1D+2 0.18495 49 1D-2 0.07815 50 18 O 1S 1.88458 51 1PX 1.62491 52 1PY 1.42176 53 1PZ 1.71419 54 19 O 1S 1.87481 55 1PX 1.64450 56 1PY 1.47308 57 1PZ 1.62951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079309 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.838215 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856479 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857450 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529592 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826407 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808482 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645439 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621892 Mulliken charges: 1 1 C -0.243001 2 C 0.191535 3 C -0.141835 4 C -0.079309 5 C -0.209032 6 C -0.058315 7 H 0.161785 8 H 0.143521 9 H 0.153602 10 H 0.142550 11 C -0.101581 12 H 0.147420 13 H 0.151145 14 C -0.529592 15 H 0.173329 16 H 0.173593 17 S 1.191518 18 O -0.645439 19 O -0.621892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081217 2 C 0.191535 3 C -0.141835 4 C 0.064212 5 C -0.055431 6 C 0.084235 11 C 0.196984 14 C -0.182671 17 S 1.191518 18 O -0.645439 19 O -0.621892 APT charges: 1 1 C -0.377251 2 C 0.421727 3 C -0.389165 4 C 0.002216 5 C -0.388773 6 C 0.092138 7 H 0.181018 8 H 0.161273 9 H 0.194628 10 H 0.172869 11 C 0.035208 12 H 0.187682 13 H 0.133658 14 C -0.820253 15 H 0.186403 16 H 0.226175 17 S 1.084079 18 O -0.518801 19 O -0.584841 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196233 2 C 0.421727 3 C -0.389165 4 C 0.163488 5 C -0.194146 6 C 0.265008 11 C 0.356548 14 C -0.407674 17 S 1.084079 18 O -0.518801 19 O -0.584841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410604170574D+02 E-N=-6.107009567046D+02 KE=-3.438850284507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910246 2 O -1.097432 -1.073315 3 O -1.081549 -0.901493 4 O -1.015900 -1.014815 5 O -0.989767 -1.004420 6 O -0.902937 -0.910540 7 O -0.846322 -0.860949 8 O -0.773031 -0.778207 9 O -0.746388 -0.663248 10 O -0.713354 -0.678510 11 O -0.633004 -0.623531 12 O -0.610606 -0.581182 13 O -0.591273 -0.608805 14 O -0.564087 -0.457016 15 O -0.542225 -0.411868 16 O -0.534582 -0.438526 17 O -0.527146 -0.524041 18 O -0.517159 -0.439393 19 O -0.510289 -0.510919 20 O -0.496223 -0.483938 21 O -0.478664 -0.444155 22 O -0.454122 -0.442676 23 O -0.439598 -0.332737 24 O -0.433487 -0.429620 25 O -0.424430 -0.287704 26 O -0.399860 -0.381543 27 O -0.378285 -0.372107 28 O -0.341875 -0.293106 29 O -0.310622 -0.335640 30 V -0.035472 -0.293178 31 V -0.008130 -0.172467 32 V 0.022673 -0.138748 33 V 0.031842 -0.272281 34 V 0.045118 -0.197340 35 V 0.093210 -0.224294 36 V 0.104200 -0.046636 37 V 0.140921 -0.216702 38 V 0.143109 -0.210926 39 V 0.158653 -0.229721 40 V 0.169281 -0.198195 41 V 0.181689 -0.213862 42 V 0.187316 -0.207650 43 V 0.193705 -0.211953 44 V 0.206814 -0.223424 45 V 0.208171 -0.236787 46 V 0.212832 -0.253301 47 V 0.214351 -0.248322 48 V 0.214708 -0.242295 49 V 0.223193 -0.221082 50 V 0.224974 -0.220835 51 V 0.226756 -0.233529 52 V 0.233128 -0.242230 53 V 0.284587 -0.064569 54 V 0.294023 -0.120917 55 V 0.300063 -0.096015 56 V 0.305215 -0.103163 57 V 0.335991 -0.038831 Total kinetic energy from orbitals=-3.438850284507D+01 Exact polarizability: 132.264 0.512 127.168 18.909 -2.748 59.985 Approx polarizability: 99.470 5.273 124.273 19.029 1.581 50.901 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 --- -333.3643 -1.5834 -1.1174 -0.2799 0.0161 0.7311 Low frequencies --- 1.7117 63.4620 84.1174 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2329484 16.0808546 44.7182484 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 -- -333.3643 63.4620 84.1174 Red. masses -- 7.0634 7.4404 5.2920 Frc consts -- 0.4625 0.0177 0.0221 IR Inten -- 32.7041 1.6150 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 4 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 12 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 13 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 14 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 15 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 16 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 17 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 18 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1146 176.7597 224.0297 Red. masses -- 6.5550 8.9279 4.8686 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6417 1.3612 19.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 2 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 13 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 14 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6821 295.1683 304.7016 Red. masses -- 3.9085 14.1894 9.0941 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1960 60.0402 71.2395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.16 0.02 0.00 -0.04 -0.01 -0.01 0.05 2 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.06 0.02 0.03 4 6 -0.14 0.04 0.16 0.05 0.01 -0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 0.07 -0.04 -0.02 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 0.01 -0.03 0.02 7 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 0.12 -0.04 -0.09 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 -0.03 -0.01 0.07 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 -0.04 0.09 -0.04 12 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 -0.22 0.11 0.02 13 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 0.18 0.11 -0.26 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 0.08 -0.18 -0.16 15 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 0.05 -0.33 0.09 16 1 0.05 -0.07 -0.24 0.01 0.00 0.07 0.02 -0.27 -0.36 17 16 0.12 0.01 -0.01 0.21 -0.09 0.32 -0.31 0.00 0.18 18 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 0.34 0.09 -0.25 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7752 420.3080 434.7259 Red. masses -- 2.7515 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2672 2.7040 9.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 2 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 4 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 7 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 14 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 15 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 16 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0449 490.0894 558.0248 Red. masses -- 2.8207 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1095 0.6691 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 2 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 13 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8468 711.0886 747.8163 Red. masses -- 1.1920 2.2630 1.1285 Frc consts -- 0.3469 0.6742 0.3718 IR Inten -- 23.5962 0.2252 5.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 9 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 11 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 13 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 15 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6006 821.9229 854.0013 Red. masses -- 1.2638 5.8127 2.9233 Frc consts -- 0.4917 2.3136 1.2562 IR Inten -- 41.5301 3.1827 32.5662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 13 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 14 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.1038 898.2736 948.7386 Red. masses -- 2.8571 1.9844 1.5131 Frc consts -- 1.3457 0.9434 0.8025 IR Inten -- 59.0278 44.4957 4.0316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 13 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9850 962.0435 985.2737 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9117 2.9391 2.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 7 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 13 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 14 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4739 1054.7779 1106.1945 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2409 6.1914 5.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 12 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 13 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 14 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2147 1185.7901 1194.5106 Red. masses -- 1.3587 13.5061 1.0618 Frc consts -- 1.0907 11.1891 0.8927 IR Inten -- 6.2921 185.3146 2.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 13 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7772 1307.3398 1322.7638 Red. masses -- 1.3231 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4722 20.4075 25.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 2 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 13 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 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 37 38 39 A A A Frequencies -- 1359.2560 1382.5835 1446.7153 Red. masses -- 1.8923 1.9371 6.5339 Frc consts -- 2.0599 2.1817 8.0573 IR Inten -- 5.7113 10.9693 22.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 12 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 13 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 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 0.01 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 -- 1575.2844 1650.1562 1661.8758 Red. masses -- 8.4154 9.6651 9.8385 Frc consts -- 12.3039 15.5062 16.0094 IR Inten -- 116.1665 76.1190 9.7547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 12 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 13 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 14 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5586 2708.0727 2717.1079 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7626 IR Inten -- 37.1523 39.7858 50.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 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 -- 2744.2742 2747.3622 2756.1442 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8694 53.2115 80.6475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 13 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 -- 2761.7832 2765.5204 2775.9148 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3041 203.0260 125.4766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 13 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1088.812272226.081082619.99824 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65753 0.81073 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82960 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.62 254.32 322.33 (Kelvin) 349.16 424.68 438.40 501.81 604.73 625.47 644.64 705.13 802.87 1011.24 1023.10 1075.94 1169.15 1182.56 1228.72 1286.41 1292.41 1365.02 1379.76 1384.16 1417.59 1492.69 1517.59 1591.57 1679.36 1706.09 1718.63 1831.24 1880.97 1903.16 1955.66 1989.23 2081.50 2266.48 2374.20 2391.07 2497.08 3896.31 3909.31 3948.39 3952.84 3965.47 3973.59 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721667D-44 -44.141663 -101.639936 Total V=0 0.373925D+17 16.572785 38.160247 Vib (Bot) 0.934498D-58 -58.029421 -133.617681 Vib (Bot) 1 0.325261D+01 0.512232 1.179458 Vib (Bot) 2 0.244669D+01 0.388578 0.894735 Vib (Bot) 3 0.177722D+01 0.249742 0.575052 Vib (Bot) 4 0.113755D+01 0.055971 0.128879 Vib (Bot) 5 0.881432D+00 -0.054811 -0.126207 Vib (Bot) 6 0.806982D+00 -0.093136 -0.214454 Vib (Bot) 7 0.646041D+00 -0.189740 -0.436893 Vib (Bot) 8 0.622480D+00 -0.205875 -0.474044 Vib (Bot) 9 0.529413D+00 -0.276206 -0.635987 Vib (Bot) 10 0.417665D+00 -0.379172 -0.873075 Vib (Bot) 11 0.399320D+00 -0.398679 -0.917993 Vib (Bot) 12 0.383352D+00 -0.416402 -0.958801 Vib (Bot) 13 0.338291D+00 -0.470709 -1.083847 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484202D+03 2.685027 6.182502 Vib (V=0) 1 0.379082D+01 0.578733 1.332582 Vib (V=0) 2 0.299725D+01 0.476724 1.097697 Vib (V=0) 3 0.234622D+01 0.370368 0.852805 Vib (V=0) 4 0.174259D+01 0.241195 0.555371 Vib (V=0) 5 0.151337D+01 0.179946 0.414340 Vib (V=0) 6 0.144933D+01 0.161166 0.371099 Vib (V=0) 7 0.131693D+01 0.119561 0.275300 Vib (V=0) 8 0.129842D+01 0.113417 0.261151 Vib (V=0) 9 0.122820D+01 0.089270 0.205551 Vib (V=0) 10 0.115149D+01 0.061262 0.141060 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113005D+01 0.053096 0.122259 Vib (V=0) 13 0.110369D+01 0.042847 0.098659 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902078D+06 5.955244 13.712456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000762 0.000000855 -0.000000010 2 6 0.000007264 -0.000000396 -0.000002555 3 6 -0.000006436 -0.000000363 0.000003255 4 6 0.000000612 -0.000000050 -0.000000101 5 6 -0.000000418 0.000000060 -0.000000118 6 6 0.000000250 0.000000184 -0.000000093 7 1 -0.000000247 -0.000000176 0.000000550 8 1 -0.000000029 0.000000024 -0.000000079 9 1 0.000000082 -0.000000013 -0.000000042 10 1 -0.000000066 -0.000000021 0.000000113 11 6 0.000010912 0.000001692 -0.000005209 12 1 -0.000001486 -0.000001770 0.000000645 13 1 -0.000002120 0.000000812 -0.000000856 14 6 -0.000005870 -0.000001008 0.000001723 15 1 0.000001802 0.000001426 -0.000003224 16 1 0.000004605 -0.000002771 -0.000007193 17 16 -0.000004243 0.000002195 0.000005065 18 8 -0.000004308 0.000000770 0.000004804 19 8 0.000000461 -0.000001450 0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010912 RMS 0.000003002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010362 RMS 0.000001765 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 --- -0.02330 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04084 0.04553 0.05108 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32124 0.36527 0.39519 0.41758 Eigenvalues --- 0.44321 0.51168 0.60585 0.63251 0.64200 Eigenvalues --- 0.70897 Eigenvectors required to have negative eigenvalues: R15 R19 D24 D27 D16 1 0.68409 0.46305 0.27730 0.24325 -0.19429 R16 D13 A28 R20 R7 1 0.15234 -0.14781 -0.10209 -0.09709 -0.07750 Angle between quadratic step and forces= 69.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010609 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 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R2 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.59699 0.00000 0.00000 0.00002 0.00002 2.59701 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.58596 0.00000 0.00000 0.00002 0.00002 2.58598 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R15 3.97437 0.00000 0.00000 -0.00024 -0.00024 3.97413 R16 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R19 4.39531 0.00001 0.00000 0.00005 0.00005 4.39536 R20 2.74351 0.00000 0.00000 0.00004 0.00004 2.74355 R21 2.69449 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A6 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A7 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A9 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A10 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A22 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74830 0.00000 0.00000 -0.00012 -0.00012 1.74819 A24 2.14320 0.00000 0.00000 -0.00002 -0.00002 2.14319 A25 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A26 1.66523 0.00000 0.00000 -0.00004 -0.00004 1.66519 A27 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A28 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A29 1.81865 0.00001 0.00000 0.00020 0.00020 1.81885 A30 1.67786 0.00000 0.00000 -0.00001 -0.00001 1.67785 A31 1.83790 0.00000 0.00000 0.00004 0.00004 1.83794 A32 2.27722 0.00000 0.00000 -0.00007 -0.00007 2.27715 A33 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A34 1.98695 0.00000 0.00000 0.00003 0.00003 1.98698 D1 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D2 -3.02152 0.00000 0.00000 0.00007 0.00007 -3.02145 D3 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D4 0.12156 0.00000 0.00000 0.00005 0.00005 0.12161 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D7 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D8 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D9 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D10 -3.03837 0.00000 0.00000 -0.00007 -0.00007 -3.03844 D11 2.99657 0.00000 0.00000 -0.00008 -0.00008 2.99649 D12 -0.02141 0.00000 0.00000 -0.00012 -0.00012 -0.02154 D13 -2.79866 0.00000 0.00000 0.00004 0.00004 -2.79862 D14 -0.04699 0.00000 0.00000 -0.00017 -0.00017 -0.04716 D15 1.87735 0.00000 0.00000 0.00004 0.00004 1.87739 D16 0.47110 0.00000 0.00000 0.00009 0.00009 0.47120 D17 -3.06041 0.00000 0.00000 -0.00011 -0.00011 -3.06052 D18 -1.13607 0.00000 0.00000 0.00009 0.00009 -1.13598 D19 0.03410 0.00000 0.00000 0.00003 0.00003 0.03413 D20 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D21 3.05277 0.00000 0.00000 0.00007 0.00007 3.05284 D22 -0.09953 0.00000 0.00000 0.00007 0.00007 -0.09946 D23 2.90591 0.00000 0.00000 -0.00003 -0.00003 2.90588 D24 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D25 1.03551 0.00000 0.00000 0.00010 0.00010 1.03562 D26 -0.10909 0.00000 0.00000 -0.00007 -0.00007 -0.10917 D27 2.89233 0.00000 0.00000 -0.00010 -0.00010 2.89224 D28 -1.97949 0.00000 0.00000 0.00006 0.00006 -1.97943 D29 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D30 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D31 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D32 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D33 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D34 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13795 D35 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D36 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00373 D37 -0.69736 0.00000 0.00000 0.00009 0.00009 -0.69728 D38 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87509 D39 1.11028 0.00000 0.00000 0.00008 0.00008 1.11036 D40 -1.24473 0.00000 0.00000 0.00015 0.00015 -1.24458 D41 -1.03362 0.00000 0.00000 0.00010 0.00010 -1.03352 D42 2.89456 0.00000 0.00000 0.00016 0.00016 2.89472 D43 -3.00413 0.00000 0.00000 0.00009 0.00009 -3.00404 D44 0.92405 0.00000 0.00000 0.00016 0.00016 0.92421 D45 -0.24549 0.00000 0.00000 -0.00012 -0.00012 -0.24561 D46 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D47 1.78166 0.00000 0.00000 -0.00011 -0.00011 1.78155 D48 2.34460 0.00000 0.00000 -0.00008 -0.00008 2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.071654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0845 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1031 -DE/DX = 0.0 ! ! R16 R(13,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(14,17) 2.3259 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0384 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5735 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.5871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.0339 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6832 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9638 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8866 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5222 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.662 -DE/DX = 0.0 ! ! A19 A(3,11,12) 122.2079 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.997 -DE/DX = 0.0 ! ! A21 A(3,11,18) 97.6474 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.365 -DE/DX = 0.0 ! ! A23 A(12,11,18) 100.1704 -DE/DX = 0.0 ! ! A24 A(2,14,15) 122.7965 -DE/DX = 0.0 ! ! A25 A(2,14,16) 121.3463 -DE/DX = 0.0 ! ! A26 A(2,14,17) 95.4106 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.4727 -DE/DX = 0.0 ! ! A28 A(15,14,17) 88.8174 -DE/DX = 0.0 ! ! A29 A(16,14,17) 104.2007 -DE/DX = 0.0 ! ! A30 A(14,17,18) 96.1341 -DE/DX = 0.0 ! ! A31 A(14,17,19) 105.304 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.475 -DE/DX = 0.0 ! ! A33 A(11,18,17) 121.3628 -DE/DX = 0.0 ! ! A34 A(13,18,17) 113.8439 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1762 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -173.1202 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9088 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 6.9648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8432 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4654 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2455 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4459 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1678 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -174.0858 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 171.691 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -1.227 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -160.3516 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -2.6924 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) 107.5642 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) 26.9923 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) -175.3485 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) -65.0919 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.9536 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.6598 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 174.9108 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) -5.7026 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 166.4965 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -21.5345 -DE/DX = 0.0 ! ! D25 D(2,3,11,18) 59.3304 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -6.2504 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 165.7185 -DE/DX = 0.0 ! ! D28 D(4,3,11,18) -113.4165 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.3374 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.1025 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.3028 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2573 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0884 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.7914 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.489 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.214 -DE/DX = 0.0 ! ! D37 D(3,11,18,17) -39.956 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) -164.7375 -DE/DX = 0.0 ! ! D39 D(2,14,17,18) 63.6142 -DE/DX = 0.0 ! ! D40 D(2,14,17,19) -71.3176 -DE/DX = 0.0 ! ! D41 D(15,14,17,18) -59.2222 -DE/DX = 0.0 ! ! D42 D(15,14,17,19) 165.846 -DE/DX = 0.0 ! ! D43 D(16,14,17,18) -172.1239 -DE/DX = 0.0 ! ! D44 D(16,14,17,19) 52.9443 -DE/DX = 0.0 ! ! D45 D(14,17,18,11) -14.0658 -DE/DX = 0.0 ! ! D46 D(14,17,18,13) 18.1882 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) 102.0814 -DE/DX = 0.0 ! ! 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000010,0.00000042,-0.00000006,0.00000012,-0.00000025,-0.00000018,0.000 00009,0.00000025,0.00000018,-0.00000055,0.00000003,-0.00000002,0.00000 008,-0.00000008,0.00000001,0.00000004,0.00000007,0.00000002,-0.0000001 1,-0.00001091,-0.00000169,0.00000521,0.00000149,0.00000177,-0.00000064 ,0.00000212,-0.00000081,0.00000086,0.00000587,0.00000101,-0.00000172,- 0.00000180,-0.00000143,0.00000322,-0.00000461,0.00000277,0.00000719,0. 00000424,-0.00000220,-0.00000507,0.00000431,-0.00000077,-0.00000480,-0 .00000046,0.00000145,-0.00000332|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:35:33 2018.