Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13308. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.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 -0.66375 0.77155 -0.62425 C -0.63929 -0.69385 -0.68558 C -1.77087 -1.41979 -0.11562 C -2.82632 -0.77053 0.42738 C -2.85319 0.67904 0.48487 C -1.82288 1.40778 -0.00205 C 0.44781 1.49188 -0.95648 C 0.50027 -1.34279 -1.07505 H -1.73368 -2.50826 -0.16046 H -3.67982 -1.3088 0.83849 H -3.72594 1.151 0.9352 H -1.8261 2.49699 0.03893 H 1.18471 1.19077 -1.6936 H 1.20367 -0.96222 -1.8104 H 0.5389 2.5423 -0.70516 H 0.62764 -2.40756 -0.91343 S 1.8103 -0.01402 0.38615 O 3.11892 0.02048 -0.17583 O 1.40797 -0.10918 1.74742 Add virtual bond connecting atoms S17 and C7 Dist= 4.60D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S17 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S17 and H14 Dist= 4.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4669 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4613 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3656 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.368 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.451 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.4345 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.37 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4836 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4682 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7725 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2126 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3038 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8652 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9795 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3871 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5081 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9958 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4902 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6505 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6983 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6508 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6543 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6421 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7031 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5259 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9633 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5051 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.8737 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 121.5464 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 89.7188 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.6803 calculate D2E/DX2 analytically ! ! A23 A(15,7,17) 115.1229 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.4617 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.4103 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 91.0861 calculate D2E/DX2 analytically ! ! A27 A(14,8,16) 111.6392 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 113.183 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 72.3881 calculate D2E/DX2 analytically ! ! A30 A(7,17,14) 67.0004 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 106.3532 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 114.2554 calculate D2E/DX2 analytically ! ! A33 A(8,17,13) 67.4468 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 106.148 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.3356 calculate D2E/DX2 analytically ! ! A36 A(13,17,14) 51.6265 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 83.6441 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 139.6824 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 83.3391 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 139.1428 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.706 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.3869 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1799 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0782 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.0223 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.835 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3777 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.4796 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 31.4672 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -165.5466 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.8651 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -158.41 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 4.5762 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 124.2576 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4283 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.4418 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.3832 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.4869 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -33.783 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 165.6322 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 47.4079 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 156.4712 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -4.1135 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -122.3378 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2827 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.961 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6265 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1298 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0718 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.825 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.6941 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.059 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2365 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6597 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.0205 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0833 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 51.2044 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,14) 78.2078 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 153.3825 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -57.0237 calculate D2E/DX2 analytically ! ! D41 D(15,7,17,8) 176.3433 calculate D2E/DX2 analytically ! ! D42 D(15,7,17,14) -156.6533 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,18) -81.4786 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,19) 68.1152 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) -51.2185 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,13) -77.8549 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6705 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.1994 calculate D2E/DX2 analytically ! ! D49 D(16,8,17,7) -176.3296 calculate D2E/DX2 analytically ! ! D50 D(16,8,17,13) 157.034 calculate D2E/DX2 analytically ! ! D51 D(16,8,17,18) 81.2184 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,19) -66.9117 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663749 0.771547 -0.624254 2 6 0 -0.639285 -0.693848 -0.685576 3 6 0 -1.770874 -1.419794 -0.115619 4 6 0 -2.826316 -0.770526 0.427380 5 6 0 -2.853189 0.679040 0.484874 6 6 0 -1.822876 1.407778 -0.002048 7 6 0 0.447813 1.491880 -0.956475 8 6 0 0.500266 -1.342789 -1.075051 9 1 0 -1.733678 -2.508260 -0.160462 10 1 0 -3.679824 -1.308802 0.838489 11 1 0 -3.725938 1.151001 0.935196 12 1 0 -1.826101 2.496985 0.038927 13 1 0 1.184712 1.190774 -1.693599 14 1 0 1.203669 -0.962217 -1.810401 15 1 0 0.538895 2.542300 -0.705156 16 1 0 0.627636 -2.407561 -0.913428 17 16 0 1.810297 -0.014023 0.386147 18 8 0 3.118918 0.020479 -0.175831 19 8 0 1.407974 -0.109177 1.747417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466882 0.000000 3 C 2.507272 1.460254 0.000000 4 C 2.856680 2.455128 1.352906 0.000000 5 C 2.456088 2.855897 2.436617 1.450955 0.000000 6 C 1.461337 2.506976 2.830330 2.436454 1.352663 7 C 1.365584 2.456130 3.755989 4.213485 3.692534 8 C 2.455314 1.367988 2.466681 3.694717 4.215070 9 H 3.480946 2.183010 1.090024 2.135213 3.439280 10 H 3.945146 3.456273 2.136991 1.089600 2.181716 11 H 3.457292 3.944337 3.396391 2.181619 1.089600 12 H 2.183577 3.480640 3.920216 3.439179 2.135112 13 H 2.176249 2.809782 4.247420 4.943035 4.616520 14 H 2.810717 2.175714 3.453921 4.613587 4.941671 15 H 2.142070 3.444001 4.623935 4.856140 4.048968 16 H 3.443548 2.143319 2.713859 4.050609 4.857828 17 S 2.785486 2.758841 3.879787 4.698104 4.715738 18 O 3.882494 3.859300 5.097850 6.027882 6.044526 19 O 3.269944 3.233043 3.910715 4.484316 4.513625 6 7 8 9 10 6 C 0.000000 7 C 2.464555 0.000000 8 C 3.756853 2.837633 0.000000 9 H 3.920256 4.625328 2.680541 0.000000 10 H 3.396258 5.301236 4.597384 2.494812 0.000000 11 H 2.136821 4.595086 5.302913 4.308104 2.462135 12 H 1.089982 2.678012 4.625667 5.010067 4.308086 13 H 3.457459 1.084913 2.696296 4.954832 6.026862 14 H 4.248175 2.706123 1.086439 3.706825 5.566439 15 H 2.712833 1.083900 3.902849 5.565019 5.917045 16 H 4.625196 3.903822 1.084474 2.480504 4.778148 17 S 3.920735 2.434490 2.370000 4.368038 5.658842 18 O 5.135769 3.147893 3.086168 5.471969 7.001337 19 O 3.974943 3.285776 3.211239 4.389257 5.305746 11 12 13 14 15 11 H 0.000000 12 H 2.494865 0.000000 13 H 5.570155 3.711176 0.000000 14 H 6.025365 4.956370 2.156240 0.000000 15 H 4.776533 2.479701 1.794637 3.734318 0.000000 16 H 5.918985 5.566182 3.723844 1.795938 4.955035 17 S 5.684068 4.432732 2.483593 2.468176 3.056500 18 O 7.025989 5.534656 2.722933 2.702904 3.646407 19 O 5.348346 4.491131 3.685147 3.664354 3.714935 16 17 18 19 16 H 0.000000 17 S 2.969277 0.000000 18 O 3.556109 1.424605 0.000000 19 O 3.601610 1.422664 2.577406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663749 0.771547 -0.624254 2 6 0 -0.639285 -0.693848 -0.685576 3 6 0 -1.770874 -1.419794 -0.115619 4 6 0 -2.826316 -0.770526 0.427380 5 6 0 -2.853189 0.679040 0.484874 6 6 0 -1.822876 1.407778 -0.002048 7 6 0 0.447813 1.491880 -0.956475 8 6 0 0.500266 -1.342789 -1.075051 9 1 0 -1.733678 -2.508260 -0.160462 10 1 0 -3.679824 -1.308802 0.838489 11 1 0 -3.725938 1.151001 0.935196 12 1 0 -1.826101 2.496985 0.038927 13 1 0 1.184712 1.190774 -1.693599 14 1 0 1.203669 -0.962217 -1.810401 15 1 0 0.538895 2.542300 -0.705156 16 1 0 0.627636 -2.407561 -0.913428 17 16 0 1.810297 -0.014023 0.386147 18 8 0 3.118918 0.020479 -0.175831 19 8 0 1.407974 -0.109177 1.747417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9758476 0.7023795 0.6573914 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254303906493 1.458012531107 -1.179668925565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.208073462165 -1.311182692317 -1.295550711486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.346466675893 -2.683021961832 -0.218488073965 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.340963086657 -1.456083387664 0.807631326466 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 -5.391745879249 1.283199360501 0.916279240750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.444736569706 2.660314732647 -0.003869987327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.846243762678 2.819244765320 -1.807475631159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.945365923869 -2.537503315467 -2.031551797092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.276176285825 -4.739924602113 -0.303229062942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.953859391218 -2.473277718862 1.584514747230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.041002531328 2.175076286191 1.767264492363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.450831073407 4.718617664263 0.073561540968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.238781098127 2.250236980986 -3.200438117136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.274604907078 -1.818326373199 -3.421161908909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.018363666266 4.804250901276 -1.332551549168 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 1.186060475265 -4.549630773420 -1.726128590316 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 3.420965572421 -0.026499316095 0.729712248829 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 5.893900869827 0.038700179447 -0.332272263878 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.660685297422 -0.206314367119 3.302139741742 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5240755620 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) = 0.369217358877E-02 A.U. after 21 cycles NFock= 20 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.86D-04 Max=4.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.01D-07 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.74D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.37D-09 Max=5.09D-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 -- -1.17793 -1.10890 -1.09286 -1.03211 -0.99879 Alpha occ. eigenvalues -- -0.91173 -0.85769 -0.78178 -0.73650 -0.73052 Alpha occ. eigenvalues -- -0.64130 -0.62063 -0.60252 -0.55335 -0.55178 Alpha occ. eigenvalues -- -0.54175 -0.53771 -0.53232 -0.52071 -0.51065 Alpha occ. eigenvalues -- -0.48248 -0.46646 -0.44272 -0.43355 -0.43041 Alpha occ. eigenvalues -- -0.41484 -0.40149 -0.33234 -0.32760 Alpha virt. eigenvalues -- -0.05282 -0.01494 0.01761 0.02744 0.04340 Alpha virt. eigenvalues -- 0.08165 0.10364 0.12921 0.13318 0.14631 Alpha virt. eigenvalues -- 0.15849 0.17092 0.17725 0.18394 0.19701 Alpha virt. eigenvalues -- 0.19767 0.20257 0.20414 0.20834 0.21370 Alpha virt. eigenvalues -- 0.21487 0.21495 0.22089 0.29296 0.29757 Alpha virt. eigenvalues -- 0.30426 0.30755 0.34140 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.10890 -1.09286 -1.03211 -0.99879 1 1 C 1S 0.05819 0.41218 -0.06010 -0.24931 -0.30521 2 1PX 0.02407 -0.02697 0.00120 -0.18460 0.00088 3 1PY -0.01007 -0.05980 0.00456 0.01951 -0.20366 4 1PZ 0.00260 0.02942 0.00484 0.06926 -0.02508 5 2 C 1S 0.06073 0.41284 -0.05830 -0.25178 0.30056 6 1PX 0.02559 -0.02870 0.00176 -0.18458 0.00468 7 1PY 0.00897 0.05587 -0.00607 -0.02995 -0.20503 8 1PZ 0.00383 0.03475 0.00485 0.06718 0.00941 9 3 C 1S 0.01833 0.32734 -0.04549 0.17451 0.37990 10 1PX 0.00967 0.01473 0.00008 -0.15329 0.03650 11 1PY 0.00722 0.11623 -0.01556 0.05860 0.00494 12 1PZ -0.00258 -0.00335 0.00131 0.07396 -0.01745 13 4 C 1S 0.00848 0.29683 -0.04394 0.38791 0.17352 14 1PX 0.00564 0.09758 -0.01298 0.03671 0.07763 15 1PY 0.00170 0.04773 -0.00721 0.06544 -0.11535 16 1PZ -0.00226 -0.04711 0.00680 -0.01785 -0.04204 17 5 C 1S 0.00835 0.29671 -0.04435 0.38881 -0.16955 18 1PX 0.00554 0.09918 -0.01351 0.03959 -0.07338 19 1PY -0.00143 -0.04028 0.00585 -0.06176 -0.12194 20 1PZ -0.00233 -0.05048 0.00741 -0.02306 0.03246 21 6 C 1S 0.01730 0.32681 -0.04692 0.17701 -0.37920 22 1PX 0.00916 0.01874 -0.00104 -0.15040 -0.03873 23 1PY -0.00668 -0.11485 0.01542 -0.06989 0.00156 24 1PZ -0.00295 -0.01240 0.00263 0.06850 0.01848 25 7 C 1S 0.06165 0.20183 -0.05233 -0.31416 -0.30755 26 1PX 0.00687 -0.08715 0.00049 0.05257 0.10167 27 1PY -0.02611 -0.06885 0.01379 0.08147 0.00370 28 1PZ 0.01505 0.02821 0.00552 -0.00708 -0.03663 29 8 C 1S 0.06840 0.20242 -0.05173 -0.31863 0.30374 30 1PX 0.00817 -0.08991 -0.00071 0.05644 -0.09998 31 1PY 0.02579 0.06294 -0.01422 -0.07852 -0.00423 32 1PZ 0.02013 0.03371 0.00578 -0.01390 0.03605 33 9 H 1S 0.00631 0.10022 -0.01431 0.04538 0.17348 34 10 H 1S 0.00152 0.08424 -0.01294 0.14421 0.06975 35 11 H 1S 0.00149 0.08420 -0.01308 0.14454 -0.06810 36 12 H 1S 0.00575 0.10007 -0.01497 0.04654 -0.17353 37 13 H 1S 0.03704 0.07053 -0.03694 -0.14226 -0.09385 38 14 H 1S 0.03936 0.07062 -0.03755 -0.14353 0.09296 39 15 H 1S 0.02038 0.06572 -0.01763 -0.10504 -0.14182 40 16 H 1S 0.02359 0.06598 -0.01727 -0.10701 0.14066 41 17 S 1S 0.63465 -0.02816 -0.00721 -0.01947 0.00040 42 1PX 0.15121 -0.11764 -0.30417 0.09408 -0.00240 43 1PY -0.01292 -0.00170 -0.02432 -0.00132 -0.04597 44 1PZ 0.14228 0.00101 0.36753 0.06973 -0.00612 45 1D 0 0.04170 0.00528 0.07502 0.00319 -0.00018 46 1D+1 -0.07555 0.01501 0.00901 -0.01560 0.00085 47 1D-1 -0.00840 0.00035 -0.00631 -0.00125 0.00352 48 1D+2 0.05226 -0.01219 -0.04308 0.00715 -0.00002 49 1D-2 0.00513 -0.00067 -0.00035 0.00059 0.00406 50 18 O 1S 0.42924 -0.15427 -0.57032 0.08844 -0.00178 51 1PX -0.22572 0.04660 0.17767 -0.00903 -0.00001 52 1PY -0.00853 0.00169 0.00274 -0.00115 -0.01103 53 1PZ 0.12539 -0.03180 -0.04548 0.03022 -0.00153 54 19 O 1S 0.44615 0.02083 0.58765 0.05910 -0.00473 55 1PX 0.09943 -0.01859 0.03110 0.02522 -0.00111 56 1PY 0.01638 0.00021 0.01269 0.00115 -0.01101 57 1PZ -0.24345 -0.00843 -0.18011 -0.00458 -0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.91173 -0.85769 -0.78178 -0.73650 -0.73052 1 1 C 1S -0.13503 -0.19359 0.20790 -0.20436 -0.05629 2 1PX -0.15589 0.21402 0.04451 0.14157 -0.00888 3 1PY -0.09182 0.07858 -0.30860 -0.11019 -0.06177 4 1PZ 0.05699 -0.08285 -0.04479 -0.07637 0.04452 5 2 C 1S 0.12919 -0.19878 0.20896 0.21168 -0.00276 6 1PX 0.16035 0.21447 0.03378 -0.12623 -0.04920 7 1PY -0.08150 -0.06065 0.31189 -0.13432 0.02505 8 1PZ -0.06473 -0.08816 -0.01920 0.05032 0.06927 9 3 C 1S -0.28586 -0.18906 -0.28799 0.12137 0.05764 10 1PX 0.16555 -0.15080 0.01653 0.25814 0.02372 11 1PY -0.00736 -0.02231 0.19970 -0.00428 0.00872 12 1PZ -0.07883 0.08149 -0.00631 -0.13433 -0.00146 13 4 C 1S -0.28027 0.29673 0.10010 -0.23588 -0.06495 14 1PX -0.06865 -0.15622 -0.11017 0.05667 0.06447 15 1PY 0.18475 0.10928 0.19871 0.15422 -0.00908 16 1PZ 0.04081 0.08323 0.05895 -0.02522 -0.02773 17 5 C 1S 0.28530 0.29162 0.10124 0.24578 0.00046 18 1PX 0.06037 -0.15241 -0.10284 -0.07793 0.04339 19 1PY 0.18846 -0.12457 -0.20601 0.14074 0.05288 20 1PZ -0.02511 0.07408 0.04278 0.04336 -0.01521 21 6 C 1S 0.28417 -0.19128 -0.28799 -0.13228 0.02068 22 1PX -0.16825 -0.14711 0.02267 -0.25567 -0.04553 23 1PY -0.01964 0.01037 -0.19797 -0.02042 -0.01376 24 1PZ 0.07920 0.08040 -0.02174 0.12910 0.03269 25 7 C 1S -0.35555 0.28235 -0.16979 0.25606 -0.04516 26 1PX 0.03268 0.10586 -0.05758 0.19014 0.09242 27 1PY 0.00028 0.01377 -0.17722 0.08148 -0.03840 28 1PZ -0.00438 -0.04947 0.00568 -0.09026 0.02543 29 8 C 1S 0.35661 0.27733 -0.17007 -0.22935 -0.11884 30 1PX -0.03031 0.10806 -0.06492 -0.20871 0.04164 31 1PY -0.00209 -0.00569 0.17425 0.05355 0.05957 32 1PZ 0.00327 -0.05085 0.02122 0.08459 0.06111 33 9 H 1S -0.11815 -0.07479 -0.24913 0.06623 0.02023 34 10 H 1S -0.13724 0.19042 0.05176 -0.18574 -0.06451 35 11 H 1S 0.13995 0.18756 0.05254 0.19718 -0.01144 36 12 H 1S 0.11747 -0.07574 -0.24929 -0.06856 0.00080 37 13 H 1S -0.14438 0.19492 -0.08262 0.20988 0.01680 38 14 H 1S 0.14609 0.19251 -0.08339 -0.20206 -0.04534 39 15 H 1S -0.16112 0.13565 -0.18265 0.16708 -0.03455 40 16 H 1S 0.16196 0.13320 -0.18291 -0.14881 -0.08249 41 17 S 1S 0.00312 0.08792 -0.00331 -0.07022 0.50149 42 1PX -0.00425 -0.07563 -0.00542 0.01123 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26 1PX 1.05972 27 1PY 1.12670 28 1PZ 1.08303 29 8 C 1S 1.13261 30 1PX 1.05845 31 1PY 1.13751 32 1PZ 1.08098 33 9 H 1S 0.84401 34 10 H 1S 0.84967 35 11 H 1S 0.84955 36 12 H 1S 0.84433 37 13 H 1S 0.82460 38 14 H 1S 0.82275 39 15 H 1S 0.83472 40 16 H 1S 0.83382 41 17 S 1S 1.83102 42 1PX 0.82210 43 1PY 0.75731 44 1PZ 0.81263 45 1D 0 0.10780 46 1D+1 0.20931 47 1D-1 0.05456 48 1D+2 0.07003 49 1D-2 0.04580 50 18 O 1S 1.87406 51 1PX 1.52473 52 1PY 1.63160 53 1PZ 1.63002 54 19 O 1S 1.87454 55 1PX 1.65742 56 1PY 1.62224 57 1PZ 1.47727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123167 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.401617 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.409552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844007 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849675 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849554 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844332 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822748 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834724 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833818 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.710558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660408 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.631470 Mulliken charges: 1 1 C 0.054688 2 C 0.057999 3 C -0.174319 4 C -0.123167 5 C -0.125411 6 C -0.172730 7 C -0.401617 8 C -0.409552 9 H 0.155993 10 H 0.150325 11 H 0.150446 12 H 0.155668 13 H 0.175402 14 H 0.177252 15 H 0.165276 16 H 0.166182 17 S 1.289442 18 O -0.660408 19 O -0.631470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054688 2 C 0.057999 3 C -0.018326 4 C 0.027158 5 C 0.025035 6 C -0.017061 7 C -0.060939 8 C -0.066118 17 S 1.289442 18 O -0.660408 19 O -0.631470 APT charges: 1 1 C 0.054688 2 C 0.057999 3 C -0.174319 4 C -0.123167 5 C -0.125411 6 C -0.172730 7 C -0.401617 8 C -0.409552 9 H 0.155993 10 H 0.150325 11 H 0.150446 12 H 0.155668 13 H 0.175402 14 H 0.177252 15 H 0.165276 16 H 0.166182 17 S 1.289442 18 O -0.660408 19 O -0.631470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054688 2 C 0.057999 3 C -0.018326 4 C 0.027158 5 C 0.025035 6 C -0.017061 7 C -0.060939 8 C -0.066118 17 S 1.289442 18 O -0.660408 19 O -0.631470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2714 Y= 0.1503 Z= -1.9156 Tot= 3.7939 N-N= 3.375240755620D+02 E-N=-6.031572255761D+02 KE=-3.433666075670D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177934 -0.910531 2 O -1.108903 -1.100628 3 O -1.092860 -0.872742 4 O -1.032110 -1.025068 5 O -0.998786 -1.003551 6 O -0.911729 -0.910732 7 O -0.857694 -0.858744 8 O -0.781783 -0.776718 9 O -0.736500 -0.733391 10 O -0.730521 -0.608790 11 O -0.641296 -0.624138 12 O -0.620630 -0.576925 13 O -0.602524 -0.607997 14 O -0.553354 -0.443044 15 O -0.551784 -0.430510 16 O -0.541748 -0.435857 17 O -0.537710 -0.519207 18 O -0.532322 -0.418999 19 O -0.520711 -0.531110 20 O -0.510649 -0.481379 21 O -0.482482 -0.441439 22 O -0.466460 -0.448555 23 O -0.442725 -0.438162 24 O -0.433546 -0.269474 25 O -0.430410 -0.269603 26 O -0.414845 -0.386244 27 O -0.401488 -0.406929 28 O -0.332336 -0.323028 29 O -0.327601 -0.314838 30 V -0.052820 -0.298065 31 V -0.014945 -0.167876 32 V 0.017610 -0.260354 33 V 0.027437 -0.236944 34 V 0.043396 -0.100519 35 V 0.081648 -0.238647 36 V 0.103645 -0.034002 37 V 0.129211 -0.215987 38 V 0.133178 -0.208786 39 V 0.146306 -0.230022 40 V 0.158487 -0.196519 41 V 0.170915 -0.215580 42 V 0.177254 -0.197626 43 V 0.183940 -0.208584 44 V 0.197012 -0.235154 45 V 0.197670 -0.221450 46 V 0.202575 -0.239861 47 V 0.204145 -0.242410 48 V 0.208341 -0.268374 49 V 0.213703 -0.225610 50 V 0.214866 -0.230180 51 V 0.214949 -0.231132 52 V 0.220892 -0.230960 53 V 0.292961 -0.070769 54 V 0.297567 -0.123952 55 V 0.304264 -0.090515 56 V 0.307549 -0.106290 57 V 0.341401 -0.038168 Total kinetic energy from orbitals=-3.433666075670D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.750 1.906 80.306 -31.054 -0.434 56.392 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 0.000002633 -0.000044359 -0.000007227 2 6 0.000014470 0.000040868 -0.000003511 3 6 0.000000467 -0.000015739 0.000000187 4 6 -0.000002986 -0.000018091 -0.000003461 5 6 0.000001501 0.000017946 0.000001782 6 6 0.000000115 0.000014029 0.000003335 7 6 -0.002364555 0.002629366 -0.002318943 8 6 -0.003250464 -0.003289842 -0.003606569 9 1 0.000002330 0.000002990 0.000001770 10 1 0.000000541 0.000005969 -0.000000124 11 1 -0.000000700 -0.000004931 -0.000000593 12 1 -0.000000305 -0.000002016 -0.000000029 13 1 0.000000457 0.000000447 0.000002721 14 1 -0.000002445 -0.000003061 0.000002826 15 1 -0.000002000 -0.000003402 -0.000006813 16 1 -0.000001320 0.000002864 -0.000002848 17 16 0.005602435 0.000648084 0.005968735 18 8 -0.000004503 0.000009868 -0.000001967 19 8 0.000004329 0.000009010 -0.000029272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968735 RMS 0.001449244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004256428 RMS 0.000575080 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02339 0.00510 0.00591 0.00700 0.00821 Eigenvalues --- 0.00864 0.01056 0.01381 0.01492 0.01591 Eigenvalues --- 0.01746 0.01963 0.02026 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03013 0.03196 0.03498 Eigenvalues --- 0.03586 0.04278 0.06523 0.07906 0.10210 Eigenvalues --- 0.10355 0.10916 0.11042 0.11054 0.11459 Eigenvalues --- 0.14750 0.14850 0.15958 0.22820 0.23474 Eigenvalues --- 0.25898 0.26182 0.26980 0.27102 0.27501 Eigenvalues --- 0.27975 0.30247 0.36676 0.38648 0.42322 Eigenvalues --- 0.49912 0.52527 0.57289 0.61435 0.64394 Eigenvalues --- 0.70779 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.51843 -0.51484 -0.30805 0.30032 -0.24555 D12 R19 R20 A29 A41 1 0.24134 -0.13010 -0.12487 0.10389 -0.08383 RFO step: Lambda0=1.108020102D-03 Lambda=-3.54102329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02804341 RMS(Int)= 0.00074612 Iteration 2 RMS(Cart)= 0.00066026 RMS(Int)= 0.00026595 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00026595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77200 0.00062 0.00000 -0.01445 -0.01463 2.75738 R2 2.76153 -0.00001 0.00000 -0.00776 -0.00778 2.75375 R3 2.58058 0.00038 0.00000 0.01668 0.01681 2.59739 R4 2.75948 -0.00002 0.00000 -0.00625 -0.00630 2.75318 R5 2.58512 0.00031 0.00000 0.01338 0.01316 2.59828 R6 2.55662 0.00002 0.00000 0.00400 0.00402 2.56065 R7 2.05985 0.00000 0.00000 -0.00027 -0.00027 2.05958 R8 2.74191 0.00006 0.00000 -0.00582 -0.00574 2.73616 R9 2.05905 0.00000 0.00000 -0.00015 -0.00015 2.05890 R10 2.55616 0.00003 0.00000 0.00434 0.00439 2.56055 R11 2.05905 0.00000 0.00000 -0.00009 -0.00009 2.05895 R12 2.05977 0.00000 0.00000 -0.00020 -0.00020 2.05957 R13 2.05019 -0.00003 0.00000 0.00150 0.00190 2.05209 R14 2.04827 -0.00001 0.00000 0.00019 0.00019 2.04847 R15 4.60052 0.00310 0.00000 -0.14104 -0.14146 4.45906 R16 2.05307 -0.00011 0.00000 -0.00065 -0.00068 2.05239 R17 2.04936 0.00000 0.00000 -0.00048 -0.00048 2.04888 R18 4.47865 0.00426 0.00000 -0.02688 -0.02692 4.45173 R19 4.69331 0.00079 0.00000 -0.01423 -0.01399 4.67932 R20 4.66418 0.00111 0.00000 0.01148 0.01162 4.67580 R21 2.69211 0.00000 0.00000 0.00287 0.00287 2.69499 R22 2.68845 -0.00003 0.00000 0.00335 0.00335 2.69180 A1 2.05552 -0.00006 0.00000 0.00357 0.00355 2.05907 A2 2.09811 0.00011 0.00000 -0.00789 -0.00825 2.08986 A3 2.11715 -0.00002 0.00000 0.00169 0.00193 2.11908 A4 2.05714 -0.00004 0.00000 0.00250 0.00267 2.05980 A5 2.09404 0.00006 0.00000 -0.00489 -0.00559 2.08845 A6 2.11861 0.00001 0.00000 0.00050 0.00098 2.11958 A7 2.12072 -0.00002 0.00000 -0.00192 -0.00205 2.11867 A8 2.04196 0.00001 0.00000 0.00282 0.00288 2.04484 A9 2.12040 0.00001 0.00000 -0.00093 -0.00087 2.11954 A10 2.10575 0.00006 0.00000 -0.00110 -0.00110 2.10465 A11 2.12404 -0.00003 0.00000 -0.00133 -0.00133 2.12271 A12 2.05339 -0.00004 0.00000 0.00242 0.00243 2.05582 A13 2.10581 0.00007 0.00000 -0.00102 -0.00100 2.10482 A14 2.05324 -0.00004 0.00000 0.00250 0.00249 2.05574 A15 2.12412 -0.00003 0.00000 -0.00149 -0.00150 2.12262 A16 2.12103 -0.00001 0.00000 -0.00217 -0.00225 2.11878 A17 2.04139 0.00001 0.00000 0.00325 0.00328 2.04467 A18 2.12066 0.00000 0.00000 -0.00111 -0.00107 2.11959 A19 2.17946 0.00006 0.00000 -0.01080 -0.01202 2.16744 A20 2.12139 0.00010 0.00000 -0.00644 -0.00650 2.11489 A21 1.56589 0.00075 0.00000 0.03097 0.03141 1.59730 A22 1.94919 -0.00003 0.00000 0.00148 0.00084 1.95003 A23 2.00927 -0.00031 0.00000 -0.03659 -0.03670 1.97258 A24 2.17227 0.00014 0.00000 -0.00603 -0.00647 2.16580 A25 2.11901 0.00010 0.00000 -0.00506 -0.00494 2.11407 A26 1.58975 0.00060 0.00000 0.01012 0.01027 1.60002 A27 1.94847 0.00000 0.00000 0.00176 0.00153 1.95001 A28 1.97542 -0.00008 0.00000 -0.00012 -0.00033 1.97508 A29 1.26341 -0.00081 0.00000 0.01990 0.01942 1.28283 A30 1.16938 -0.00042 0.00000 0.02120 0.02086 1.19024 A31 1.85621 0.00019 0.00000 0.01814 0.01783 1.87405 A32 1.99413 0.00004 0.00000 -0.01672 -0.01666 1.97747 A33 1.17717 -0.00047 0.00000 0.01309 0.01375 1.19092 A34 1.85263 0.00022 0.00000 0.02264 0.02242 1.87505 A35 1.97808 0.00005 0.00000 0.00449 0.00472 1.98280 A36 0.90105 -0.00007 0.00000 0.01389 0.01477 0.91582 A37 1.45987 0.00023 0.00000 0.01829 0.01830 1.47817 A38 2.43792 -0.00014 0.00000 -0.01022 -0.01089 2.42703 A39 1.45454 0.00028 0.00000 0.02428 0.02417 1.47871 A40 2.42850 -0.00020 0.00000 0.00451 0.00463 2.43313 A41 2.26380 -0.00003 0.00000 -0.02437 -0.02460 2.23919 D1 -0.00498 -0.00002 0.00000 0.00712 0.00714 0.00216 D2 -2.97381 -0.00019 0.00000 0.01916 0.01899 -2.95482 D3 2.97020 0.00020 0.00000 -0.01021 -0.01007 2.96013 D4 0.00136 0.00002 0.00000 0.00183 0.00179 0.00315 D5 -0.01784 0.00007 0.00000 -0.00954 -0.00956 -0.02740 D6 3.13871 0.00007 0.00000 -0.00670 -0.00672 3.13200 D7 -2.99110 -0.00016 0.00000 0.00894 0.00897 -2.98213 D8 0.16545 -0.00016 0.00000 0.01179 0.01181 0.17726 D9 0.54921 -0.00080 0.00000 0.10495 0.10449 0.65370 D10 -2.88933 -0.00026 0.00000 0.03614 0.03606 -2.85328 D11 -0.80050 -0.00009 0.00000 0.01098 0.01100 -0.78950 D12 -2.76478 -0.00059 0.00000 0.08713 0.08679 -2.67799 D13 0.07987 -0.00005 0.00000 0.01833 0.01835 0.09822 D14 2.16870 0.00013 0.00000 -0.00684 -0.00670 2.16200 D15 0.02493 -0.00005 0.00000 -0.00051 -0.00051 0.02442 D16 -3.13185 -0.00005 0.00000 -0.00285 -0.00286 -3.13471 D17 2.99120 0.00013 0.00000 -0.01329 -0.01326 2.97794 D18 -0.16558 0.00013 0.00000 -0.01563 -0.01561 -0.18119 D19 -0.58963 0.00105 0.00000 -0.07032 -0.07008 -0.65971 D20 2.89083 0.00014 0.00000 -0.03526 -0.03507 2.85576 D21 0.82742 -0.00022 0.00000 -0.04046 -0.04013 0.78730 D22 2.73094 0.00088 0.00000 -0.05802 -0.05795 2.67299 D23 -0.07179 -0.00004 0.00000 -0.02296 -0.02294 -0.09473 D24 -2.13520 -0.00040 0.00000 -0.02816 -0.02800 -2.16320 D25 -0.02239 0.00006 0.00000 -0.00416 -0.00415 -0.02654 D26 3.12346 0.00002 0.00000 -0.00324 -0.00325 3.12021 D27 3.13507 0.00006 0.00000 -0.00175 -0.00174 3.13334 D28 -0.00227 0.00002 0.00000 -0.00083 -0.00083 -0.00309 D29 -0.00125 0.00000 0.00000 0.00199 0.00199 0.00073 D30 -3.13854 -0.00004 0.00000 0.00257 0.00257 -3.13597 D31 3.13625 0.00004 0.00000 0.00111 0.00110 3.13736 D32 -0.00103 0.00000 0.00000 0.00169 0.00169 0.00065 D33 0.02158 -0.00006 0.00000 0.00504 0.00503 0.02661 D34 -3.13565 -0.00006 0.00000 0.00210 0.00211 -3.13355 D35 -3.12450 -0.00002 0.00000 0.00444 0.00444 -3.12006 D36 0.00145 -0.00002 0.00000 0.00151 0.00151 0.00297 D37 0.89369 -0.00054 0.00000 -0.01643 -0.01630 0.87739 D38 1.36498 -0.00060 0.00000 -0.01993 -0.01967 1.34531 D39 2.67703 -0.00054 0.00000 0.00776 0.00807 2.68510 D40 -0.99525 -0.00028 0.00000 -0.03189 -0.03146 -1.02671 D41 3.07777 -0.00010 0.00000 -0.01805 -0.01834 3.05943 D42 -2.73412 -0.00016 0.00000 -0.02155 -0.02172 -2.75583 D43 -1.42207 -0.00010 0.00000 0.00614 0.00603 -1.41604 D44 1.18883 0.00016 0.00000 -0.03351 -0.03350 1.15533 D45 -0.89393 0.00049 0.00000 0.01698 0.01718 -0.87675 D46 -1.35882 0.00049 0.00000 0.01398 0.01463 -1.34419 D47 -2.68206 0.00052 0.00000 -0.00108 -0.00110 -2.68315 D48 1.01577 0.00024 0.00000 0.00456 0.00482 1.02059 D49 -3.07753 0.00008 0.00000 0.01734 0.01736 -3.06017 D50 2.74076 0.00009 0.00000 0.01434 0.01481 2.75557 D51 1.41753 0.00012 0.00000 -0.00073 -0.00092 1.41661 D52 -1.16783 -0.00017 0.00000 0.00492 0.00500 -1.16283 Item Value Threshold Converged? Maximum Force 0.004256 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.119452 0.001800 NO RMS Displacement 0.028029 0.001200 NO Predicted change in Energy= 3.980433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665180 0.758774 -0.615491 2 6 0 -0.647899 -0.698702 -0.682984 3 6 0 -1.782955 -1.423091 -0.126628 4 6 0 -2.840654 -0.770559 0.413369 5 6 0 -2.857229 0.675627 0.482144 6 6 0 -1.815837 1.400673 0.006960 7 6 0 0.468734 1.469365 -0.929323 8 6 0 0.504545 -1.348898 -1.056621 9 1 0 -1.752513 -2.511309 -0.178554 10 1 0 -3.700187 -1.307975 0.812673 11 1 0 -3.728176 1.152838 0.930298 12 1 0 -1.810551 2.489322 0.058428 13 1 0 1.159389 1.197387 -1.721944 14 1 0 1.186010 -0.988677 -1.821742 15 1 0 0.576954 2.508963 -0.641945 16 1 0 0.636598 -2.408403 -0.868096 17 16 0 1.811906 0.013055 0.352444 18 8 0 3.128083 0.055066 -0.195049 19 8 0 1.427311 -0.048671 1.722590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459141 0.000000 3 C 2.499789 1.456922 0.000000 4 C 2.851333 2.452616 1.355036 0.000000 5 C 2.452916 2.850867 2.435012 1.447915 0.000000 6 C 1.457220 2.499495 2.827113 2.435090 1.354987 7 C 1.374478 2.451137 3.752429 4.215700 3.699228 8 C 2.450538 1.374950 2.470434 3.699419 4.215213 9 H 3.473708 2.181780 1.089881 2.136500 3.437074 10 H 3.939844 3.453210 2.138064 1.089521 2.180483 11 H 3.453505 3.939414 3.396526 2.180451 1.089551 12 H 2.181934 3.473464 3.916884 3.437138 2.136483 13 H 2.178456 2.817958 4.250803 4.942946 4.611232 14 H 2.817008 2.178091 3.446285 4.610567 4.942225 15 H 2.146336 3.433813 4.614734 4.852731 4.051951 16 H 3.433577 2.146457 2.715668 4.051662 4.851929 17 S 2.762055 2.762128 3.900647 4.718482 4.717695 18 O 3.880827 3.881274 5.129125 6.056207 6.055381 19 O 3.239924 3.242811 3.951512 4.522246 4.518916 6 7 8 9 10 6 C 0.000000 7 C 2.469941 0.000000 8 C 3.751735 2.821365 0.000000 9 H 3.916890 4.619887 2.686356 0.000000 10 H 3.396575 5.303590 4.601707 2.494790 0.000000 11 H 2.137993 4.601351 5.303061 4.307989 2.463782 12 H 1.089878 2.685350 4.618976 5.006579 4.308024 13 H 3.447086 1.085921 2.712019 4.961416 6.026326 14 H 4.250204 2.711618 1.086078 3.695050 5.560308 15 H 2.715664 1.084003 3.880760 5.553762 5.914293 16 H 4.614024 3.881883 1.084219 2.488757 4.779501 17 S 3.899405 2.359635 2.355753 4.399937 5.686835 18 O 5.127748 3.100247 3.097801 5.514233 7.035528 19 O 3.944869 3.202490 3.204076 4.448619 5.357708 11 12 13 14 15 11 H 0.000000 12 H 2.494720 0.000000 13 H 5.560995 3.695858 0.000000 14 H 6.025698 4.960937 2.188503 0.000000 15 H 4.779661 2.488189 1.796068 3.741171 0.000000 16 H 5.913367 5.552900 3.742204 1.796362 4.922926 17 S 5.685554 4.397788 2.476188 2.474328 2.956937 18 O 7.034187 5.511801 2.740813 2.739922 3.567854 19 O 5.352607 4.437859 3.672772 3.674796 3.585474 16 17 18 19 16 H 0.000000 17 S 2.955422 0.000000 18 O 3.567796 1.426126 0.000000 19 O 3.592383 1.424438 2.565292 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655389 0.727714 -0.647149 2 6 0 -0.656257 -0.731422 -0.643560 3 6 0 -1.802495 -1.413687 -0.057663 4 6 0 -2.853932 -0.722531 0.445234 5 6 0 -2.852506 0.725382 0.443478 6 6 0 -1.800227 1.413422 -0.061792 7 6 0 0.488603 1.408028 -0.990144 8 6 0 0.489309 -1.413318 -0.979989 9 1 0 -1.785598 -2.503437 -0.056437 10 1 0 -3.721708 -1.229135 0.866392 11 1 0 -3.719069 1.234644 0.864004 12 1 0 -1.781391 2.503136 -0.063337 13 1 0 1.178802 1.089200 -1.765514 14 1 0 1.178198 -1.099293 -1.758696 15 1 0 0.608839 2.458966 -0.753218 16 1 0 0.607248 -2.463940 -0.739544 17 16 0 1.808352 -0.000692 0.366928 18 8 0 3.127044 -0.001760 -0.176105 19 8 0 1.417758 0.009185 1.736732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123615 0.7019643 0.6549888 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8447019827 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.026837 0.000217 0.004030 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397993621567E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001698341 -0.001191694 0.000576911 2 6 -0.001279272 0.001096870 0.000648318 3 6 0.000473712 0.000034749 -0.000378541 4 6 -0.000263359 0.000561392 0.000131311 5 6 -0.000274465 -0.000580800 0.000093957 6 6 0.000527273 -0.000002186 -0.000483052 7 6 0.002358822 0.000054782 0.000705155 8 6 0.001857735 -0.000194116 0.000373886 9 1 0.000008437 0.000010310 0.000008495 10 1 0.000010785 0.000006618 0.000008148 11 1 0.000016344 -0.000008336 0.000009561 12 1 0.000004300 -0.000008012 0.000009254 13 1 -0.000236810 0.000082595 -0.000335918 14 1 -0.000141451 -0.000077334 -0.000260698 15 1 -0.000121873 0.000128579 -0.000101476 16 1 -0.000015649 0.000010391 0.000004081 17 16 -0.001205346 0.000216613 -0.000911111 18 8 -0.000109875 -0.000054667 0.000008025 19 8 0.000089033 -0.000085754 -0.000106305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358822 RMS 0.000620953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492854 RMS 0.000253813 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03198 0.00522 0.00595 0.00709 0.00821 Eigenvalues --- 0.00898 0.01056 0.01377 0.01557 0.01617 Eigenvalues --- 0.01745 0.01963 0.02043 0.02226 0.02303 Eigenvalues --- 0.02549 0.02864 0.03013 0.03187 0.03502 Eigenvalues --- 0.03600 0.04315 0.06511 0.07892 0.10200 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11454 Eigenvalues --- 0.14750 0.14849 0.15954 0.22812 0.23464 Eigenvalues --- 0.25896 0.26181 0.26974 0.27100 0.27500 Eigenvalues --- 0.27975 0.30233 0.36578 0.38646 0.42319 Eigenvalues --- 0.49912 0.52525 0.57285 0.61318 0.64393 Eigenvalues --- 0.70774 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.53553 -0.50390 0.30457 -0.29922 0.25076 D22 R19 R20 A29 R5 1 -0.24523 -0.11923 -0.11007 0.10593 0.08434 RFO step: Lambda0=8.260575270D-05 Lambda=-2.85906899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529113 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75738 -0.00070 0.00000 0.00170 0.00169 2.75907 R2 2.75375 -0.00042 0.00000 0.00034 0.00034 2.75409 R3 2.59739 0.00149 0.00000 -0.00083 -0.00083 2.59656 R4 2.75318 -0.00034 0.00000 0.00081 0.00081 2.75400 R5 2.59828 0.00128 0.00000 -0.00139 -0.00140 2.59688 R6 2.56065 0.00029 0.00000 -0.00030 -0.00030 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R8 2.73616 -0.00049 0.00000 0.00020 0.00020 2.73636 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R10 2.56055 0.00030 0.00000 -0.00023 -0.00023 2.56032 R11 2.05895 -0.00001 0.00000 -0.00003 -0.00003 2.05892 R12 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05209 0.00003 0.00000 -0.00018 -0.00017 2.05192 R14 2.04847 0.00008 0.00000 -0.00006 -0.00006 2.04841 R15 4.45906 -0.00079 0.00000 0.02277 0.02277 4.48183 R16 2.05239 0.00004 0.00000 -0.00030 -0.00030 2.05209 R17 2.04888 -0.00001 0.00000 -0.00043 -0.00043 2.04845 R18 4.45173 -0.00073 0.00000 0.02407 0.02407 4.47580 R19 4.67932 -0.00003 0.00000 0.00788 0.00788 4.68720 R20 4.67580 -0.00004 0.00000 0.01054 0.01054 4.68634 R21 2.69499 -0.00011 0.00000 -0.00094 -0.00094 2.69405 R22 2.69180 -0.00012 0.00000 -0.00118 -0.00118 2.69062 A1 2.05907 0.00013 0.00000 -0.00010 -0.00009 2.05898 A2 2.08986 -0.00014 0.00000 0.00179 0.00177 2.09163 A3 2.11908 0.00000 0.00000 -0.00074 -0.00074 2.11834 A4 2.05980 0.00005 0.00000 -0.00077 -0.00077 2.05903 A5 2.08845 -0.00002 0.00000 0.00307 0.00304 2.09149 A6 2.11958 -0.00003 0.00000 -0.00121 -0.00120 2.11838 A7 2.11867 0.00002 0.00000 0.00046 0.00045 2.11912 A8 2.04484 -0.00001 0.00000 -0.00038 -0.00038 2.04447 A9 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11947 A10 2.10465 -0.00009 0.00000 0.00013 0.00013 2.10478 A11 2.12271 0.00005 0.00000 0.00004 0.00004 2.12275 A12 2.05582 0.00004 0.00000 -0.00018 -0.00018 2.05565 A13 2.10482 -0.00011 0.00000 -0.00004 -0.00004 2.10478 A14 2.05574 0.00005 0.00000 -0.00010 -0.00010 2.05564 A15 2.12262 0.00006 0.00000 0.00014 0.00014 2.12276 A16 2.11878 0.00000 0.00000 0.00035 0.00035 2.11913 A17 2.04467 0.00000 0.00000 -0.00023 -0.00023 2.04444 A18 2.11959 0.00000 0.00000 -0.00011 -0.00011 2.11948 A19 2.16744 -0.00023 0.00000 -0.00026 -0.00028 2.16716 A20 2.11489 -0.00005 0.00000 0.00058 0.00058 2.11547 A21 1.59730 -0.00015 0.00000 -0.00445 -0.00445 1.59285 A22 1.95003 0.00015 0.00000 0.00102 0.00102 1.95105 A23 1.97258 0.00020 0.00000 0.00731 0.00730 1.97988 A24 2.16580 -0.00015 0.00000 0.00099 0.00096 2.16676 A25 2.11407 -0.00002 0.00000 0.00135 0.00135 2.11542 A26 1.60002 -0.00016 0.00000 -0.00616 -0.00615 1.59387 A27 1.95001 0.00008 0.00000 0.00103 0.00102 1.95102 A28 1.97508 0.00010 0.00000 0.00272 0.00271 1.97780 A29 1.28283 0.00034 0.00000 -0.00461 -0.00463 1.27821 A30 1.19024 0.00017 0.00000 -0.00468 -0.00467 1.18557 A31 1.87405 -0.00010 0.00000 -0.00618 -0.00621 1.86784 A32 1.97747 0.00005 0.00000 0.00741 0.00740 1.98487 A33 1.19092 0.00014 0.00000 -0.00499 -0.00498 1.18594 A34 1.87505 -0.00014 0.00000 -0.00752 -0.00754 1.86751 A35 1.98280 -0.00002 0.00000 -0.00090 -0.00089 1.98192 A36 0.91582 0.00002 0.00000 -0.00421 -0.00419 0.91164 A37 1.47817 -0.00006 0.00000 -0.00607 -0.00609 1.47208 A38 2.42703 0.00009 0.00000 0.00638 0.00635 2.43338 A39 1.47871 -0.00010 0.00000 -0.00693 -0.00694 1.47177 A40 2.43313 0.00001 0.00000 -0.00252 -0.00252 2.43061 A41 2.23919 0.00001 0.00000 0.00622 0.00620 2.24539 D1 0.00216 -0.00002 0.00000 -0.00273 -0.00273 -0.00056 D2 -2.95482 -0.00001 0.00000 -0.00907 -0.00908 -2.96391 D3 2.96013 -0.00004 0.00000 0.00285 0.00286 2.96299 D4 0.00315 -0.00003 0.00000 -0.00349 -0.00350 -0.00035 D5 -0.02740 0.00001 0.00000 0.00252 0.00252 -0.02488 D6 3.13200 -0.00001 0.00000 0.00179 0.00179 3.13379 D7 -2.98213 0.00004 0.00000 -0.00344 -0.00344 -2.98557 D8 0.17726 0.00002 0.00000 -0.00416 -0.00416 0.17310 D9 0.65370 0.00039 0.00000 -0.01478 -0.01479 0.63891 D10 -2.85328 -0.00007 0.00000 -0.00994 -0.00995 -2.86323 D11 -0.78950 0.00006 0.00000 -0.00393 -0.00394 -0.79344 D12 -2.67799 0.00039 0.00000 -0.00892 -0.00892 -2.68691 D13 0.09822 -0.00008 0.00000 -0.00409 -0.00409 0.09413 D14 2.16200 0.00005 0.00000 0.00193 0.00192 2.16392 D15 0.02442 0.00002 0.00000 0.00125 0.00125 0.02567 D16 -3.13471 0.00002 0.00000 0.00172 0.00173 -3.13298 D17 2.97794 0.00001 0.00000 0.00819 0.00818 2.98612 D18 -0.18119 0.00001 0.00000 0.00866 0.00866 -0.17253 D19 -0.65971 -0.00031 0.00000 0.01907 0.01908 -0.64062 D20 2.85576 -0.00004 0.00000 0.00744 0.00745 2.86321 D21 0.78730 -0.00004 0.00000 0.00796 0.00797 0.79527 D22 2.67299 -0.00031 0.00000 0.01243 0.01244 2.68542 D23 -0.09473 -0.00004 0.00000 0.00080 0.00080 -0.09393 D24 -2.16320 -0.00004 0.00000 0.00133 0.00132 -2.16187 D25 -0.02654 0.00000 0.00000 0.00058 0.00058 -0.02596 D26 3.12021 0.00001 0.00000 0.00053 0.00053 3.12074 D27 3.13334 0.00000 0.00000 0.00009 0.00009 3.13343 D28 -0.00309 0.00001 0.00000 0.00004 0.00003 -0.00306 D29 0.00073 -0.00001 0.00000 -0.00090 -0.00090 -0.00016 D30 -3.13597 0.00001 0.00000 -0.00087 -0.00087 -3.13684 D31 3.13736 -0.00001 0.00000 -0.00084 -0.00085 3.13651 D32 0.00065 0.00000 0.00000 -0.00082 -0.00082 -0.00016 D33 0.02661 0.00000 0.00000 -0.00071 -0.00071 0.02590 D34 -3.13355 0.00002 0.00000 0.00005 0.00005 -3.13350 D35 -3.12006 -0.00002 0.00000 -0.00074 -0.00074 -3.12080 D36 0.00297 0.00000 0.00000 0.00002 0.00002 0.00298 D37 0.87739 0.00014 0.00000 0.00300 0.00299 0.88038 D38 1.34531 0.00010 0.00000 0.00213 0.00213 1.34744 D39 2.68510 0.00010 0.00000 -0.00481 -0.00479 2.68031 D40 -1.02671 0.00005 0.00000 0.00683 0.00685 -1.01986 D41 3.05943 0.00007 0.00000 0.00367 0.00366 3.06309 D42 -2.75583 0.00003 0.00000 0.00281 0.00280 -2.75303 D43 -1.41604 0.00003 0.00000 -0.00414 -0.00412 -1.42016 D44 1.15533 -0.00002 0.00000 0.00751 0.00752 1.16285 D45 -0.87675 -0.00016 0.00000 -0.00375 -0.00374 -0.88049 D46 -1.34419 -0.00010 0.00000 -0.00313 -0.00312 -1.34731 D47 -2.68315 -0.00017 0.00000 0.00232 0.00230 -2.68086 D48 1.02059 0.00003 0.00000 0.00291 0.00291 1.02351 D49 -3.06017 -0.00008 0.00000 -0.00285 -0.00284 -3.06301 D50 2.75557 -0.00003 0.00000 -0.00223 -0.00222 2.75335 D51 1.41661 -0.00009 0.00000 0.00322 0.00320 1.41981 D52 -1.16283 0.00011 0.00000 0.00381 0.00382 -1.15901 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.022714 0.001800 NO RMS Displacement 0.005289 0.001200 NO Predicted change in Energy= 2.710017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664138 0.760067 -0.614375 2 6 0 -0.645947 -0.698311 -0.681523 3 6 0 -1.781049 -1.422518 -0.123902 4 6 0 -2.839205 -0.770198 0.415064 5 6 0 -2.857491 0.676192 0.481257 6 6 0 -1.816680 1.401475 0.005514 7 6 0 0.466612 1.473284 -0.931727 8 6 0 0.501947 -1.350886 -1.062226 9 1 0 -1.749552 -2.510815 -0.173862 10 1 0 -3.698122 -1.307763 0.815527 11 1 0 -3.729308 1.153094 0.928007 12 1 0 -1.812723 2.490233 0.055118 13 1 0 1.162067 1.195689 -1.718057 14 1 0 1.188078 -0.985252 -1.820354 15 1 0 0.569942 2.515631 -0.652753 16 1 0 0.631685 -2.411565 -0.880115 17 16 0 1.814676 0.012376 0.361857 18 8 0 3.126847 0.053628 -0.193949 19 8 0 1.430713 -0.059574 1.731031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460037 0.000000 3 C 2.500346 1.457352 0.000000 4 C 2.851731 2.453171 1.354879 0.000000 5 C 2.453211 2.851709 2.435062 1.448020 0.000000 6 C 1.457402 2.500347 2.827182 2.435047 1.354864 7 C 1.374040 2.452797 3.753695 4.216098 3.698857 8 C 2.452845 1.374209 2.469343 3.699037 4.216304 9 H 3.474312 2.181933 1.089898 2.136333 3.437109 10 H 3.940254 3.453746 2.137958 1.089535 2.180475 11 H 3.453792 3.940228 3.396469 2.180470 1.089534 12 H 2.181959 3.474309 3.916972 3.437097 2.136324 13 H 2.177821 2.816124 4.249502 4.942174 4.611259 14 H 2.816244 2.177825 3.447444 4.611111 4.942110 15 H 2.146260 3.436370 4.616910 4.853781 4.051767 16 H 3.436426 2.146398 2.715024 4.051993 4.854063 17 S 2.767055 2.765571 3.901810 4.719519 4.720600 18 O 3.879096 3.877772 5.125559 6.053376 6.054403 19 O 3.249791 3.246678 3.951431 4.524262 4.526807 6 7 8 9 10 6 C 0.000000 7 C 2.469210 0.000000 8 C 3.753877 2.827404 0.000000 9 H 3.916975 4.621556 2.684003 0.000000 10 H 3.396457 5.303973 4.600913 2.494624 0.000000 11 H 2.137950 4.600747 5.304193 4.307873 2.463623 12 H 1.089894 2.683919 4.621727 5.006686 4.307867 13 H 3.447604 1.085831 2.711258 4.959862 6.025591 14 H 4.249569 2.711931 1.085920 3.697019 5.561190 15 H 2.714889 1.083970 3.888734 5.556487 5.915281 16 H 4.617154 3.888697 1.083991 2.485746 4.779206 17 S 3.904270 2.371685 2.368492 4.399683 5.686786 18 O 5.127859 3.104286 3.101075 5.509631 7.032257 19 O 3.956973 3.220159 3.214402 4.444242 5.357338 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 5.561385 3.697211 0.000000 14 H 6.025504 4.959960 2.183495 0.000000 15 H 4.779001 2.485723 1.796588 3.741867 0.000000 16 H 5.915603 5.556745 3.741088 1.796661 4.932826 17 S 5.688367 4.403623 2.480357 2.479906 2.974068 18 O 7.033809 5.513478 2.736343 2.735561 3.579068 19 O 5.361084 4.453097 3.680226 3.678055 3.613175 16 17 18 19 16 H 0.000000 17 S 2.969420 0.000000 18 O 3.574050 1.425628 0.000000 19 O 3.603941 1.423813 2.568119 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656730 0.732812 -0.643025 2 6 0 -0.655182 -0.727217 -0.647601 3 6 0 -1.799870 -1.413864 -0.062726 4 6 0 -2.851714 -0.727016 0.444779 5 6 0 -2.853494 0.720996 0.448916 6 6 0 -1.803271 1.413304 -0.054473 7 6 0 0.482910 1.418826 -0.987394 8 6 0 0.486017 -1.408561 -0.996722 9 1 0 -1.780795 -2.503590 -0.065943 10 1 0 -3.717714 -1.237090 0.865438 11 1 0 -3.720814 1.226521 0.872336 12 1 0 -1.786890 2.503071 -0.051530 13 1 0 1.176982 1.099872 -1.759121 14 1 0 1.178109 -1.083605 -1.767848 15 1 0 0.597580 2.470925 -0.753020 16 1 0 0.603094 -2.461872 -0.768984 17 16 0 1.810986 -0.000585 0.371420 18 8 0 3.124858 0.001837 -0.181887 19 8 0 1.422976 -0.009406 1.741315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035655 0.7010307 0.6546642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6890749699 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003344 -0.000433 -0.000346 Ang= -0.39 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) = 0.400092488240E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228694 0.000185639 -0.000085692 2 6 0.000249207 -0.000203012 -0.000124791 3 6 -0.000088496 -0.000011945 0.000069154 4 6 0.000048513 -0.000099853 -0.000020712 5 6 0.000042485 0.000102938 -0.000013083 6 6 -0.000089639 0.000004514 0.000079828 7 6 -0.000379889 0.000013824 -0.000128155 8 6 -0.000410992 0.000000100 -0.000133338 9 1 -0.000001555 -0.000001553 -0.000002708 10 1 -0.000002855 -0.000001276 -0.000001604 11 1 -0.000002587 0.000001051 -0.000001833 12 1 -0.000001121 0.000001353 -0.000001305 13 1 0.000048250 -0.000017385 0.000055692 14 1 0.000035237 0.000009873 0.000058130 15 1 0.000020024 -0.000012561 0.000020187 16 1 0.000004727 0.000004643 0.000007831 17 16 0.000287327 -0.000025026 0.000189422 18 8 0.000037197 0.000016741 0.000009974 19 8 -0.000024527 0.000031936 0.000023004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410992 RMS 0.000114530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235966 RMS 0.000047294 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03997 0.00535 0.00613 0.00708 0.00829 Eigenvalues --- 0.00871 0.01057 0.01393 0.01557 0.01613 Eigenvalues --- 0.01750 0.01963 0.02127 0.02226 0.02304 Eigenvalues --- 0.02553 0.02864 0.03021 0.03205 0.03511 Eigenvalues --- 0.03612 0.04349 0.06513 0.07897 0.10233 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11457 Eigenvalues --- 0.14750 0.14849 0.15956 0.22814 0.23466 Eigenvalues --- 0.25897 0.26181 0.26975 0.27100 0.27500 Eigenvalues --- 0.27975 0.30235 0.36576 0.38647 0.42319 Eigenvalues --- 0.49912 0.52524 0.57285 0.61304 0.64394 Eigenvalues --- 0.70774 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.52653 -0.52185 -0.30024 0.29648 -0.24672 D12 R20 R19 A29 R5 1 0.24364 -0.11332 -0.11232 0.10920 0.09205 RFO step: Lambda0=3.025765375D-06 Lambda=-1.42193381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142436 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75907 0.00013 0.00000 -0.00036 -0.00036 2.75871 R2 2.75409 0.00007 0.00000 -0.00017 -0.00017 2.75392 R3 2.59656 -0.00020 0.00000 0.00043 0.00043 2.59699 R4 2.75400 0.00007 0.00000 -0.00011 -0.00011 2.75389 R5 2.59688 -0.00024 0.00000 0.00018 0.00018 2.59706 R6 2.56035 -0.00005 0.00000 0.00007 0.00007 2.56042 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73636 0.00009 0.00000 -0.00007 -0.00007 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05192 0.00001 0.00000 0.00010 0.00010 2.05203 R14 2.04841 0.00000 0.00000 0.00005 0.00005 2.04845 R15 4.48183 0.00016 0.00000 -0.00649 -0.00649 4.47534 R16 2.05209 -0.00001 0.00000 -0.00004 -0.00004 2.05206 R17 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R18 4.47580 0.00021 0.00000 -0.00130 -0.00130 4.47450 R19 4.68720 0.00000 0.00000 -0.00189 -0.00189 4.68531 R20 4.68634 0.00001 0.00000 -0.00112 -0.00112 4.68522 R21 2.69405 0.00003 0.00000 0.00015 0.00015 2.69419 R22 2.69062 0.00003 0.00000 0.00021 0.00021 2.69082 A1 2.05898 -0.00002 0.00000 0.00011 0.00011 2.05908 A2 2.09163 0.00001 0.00000 -0.00045 -0.00045 2.09118 A3 2.11834 0.00001 0.00000 0.00018 0.00018 2.11851 A4 2.05903 -0.00001 0.00000 0.00008 0.00008 2.05911 A5 2.09149 0.00001 0.00000 -0.00037 -0.00037 2.09112 A6 2.11838 0.00000 0.00000 0.00015 0.00015 2.11853 A7 2.11912 0.00000 0.00000 -0.00008 -0.00008 2.11904 A8 2.04447 0.00000 0.00000 0.00007 0.00007 2.04453 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10478 0.00002 0.00000 -0.00001 -0.00001 2.10476 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10478 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.11913 0.00000 0.00000 -0.00009 -0.00009 2.11904 A17 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16716 0.00004 0.00000 -0.00022 -0.00022 2.16694 A20 2.11547 0.00001 0.00000 -0.00022 -0.00022 2.11525 A21 1.59285 0.00005 0.00000 0.00138 0.00138 1.59423 A22 1.95105 -0.00003 0.00000 -0.00014 -0.00014 1.95091 A23 1.97988 -0.00004 0.00000 -0.00184 -0.00184 1.97804 A24 2.16676 0.00005 0.00000 0.00008 0.00008 2.16684 A25 2.11542 -0.00001 0.00000 -0.00020 -0.00020 2.11522 A26 1.59387 0.00005 0.00000 0.00053 0.00053 1.59440 A27 1.95102 -0.00002 0.00000 -0.00010 -0.00010 1.95092 A28 1.97780 -0.00002 0.00000 0.00008 0.00008 1.97788 A29 1.27821 -0.00007 0.00000 0.00077 0.00077 1.27897 A30 1.18557 -0.00003 0.00000 0.00096 0.00096 1.18653 A31 1.86784 0.00003 0.00000 0.00149 0.00149 1.86933 A32 1.98487 -0.00002 0.00000 -0.00247 -0.00247 1.98240 A33 1.18594 -0.00003 0.00000 0.00065 0.00066 1.18660 A34 1.86751 0.00004 0.00000 0.00181 0.00181 1.86932 A35 1.98192 0.00000 0.00000 0.00056 0.00056 1.98247 A36 0.91164 0.00000 0.00000 0.00071 0.00071 0.91235 A37 1.47208 0.00002 0.00000 0.00151 0.00151 1.47359 A38 2.43338 -0.00003 0.00000 -0.00217 -0.00217 2.43121 A39 1.47177 0.00003 0.00000 0.00181 0.00181 1.47358 A40 2.43061 0.00000 0.00000 0.00072 0.00072 2.43133 A41 2.24539 -0.00001 0.00000 -0.00112 -0.00112 2.24427 D1 -0.00056 0.00000 0.00000 0.00051 0.00051 -0.00005 D2 -2.96391 0.00000 0.00000 0.00137 0.00136 -2.96254 D3 2.96299 0.00001 0.00000 -0.00050 -0.00050 2.96249 D4 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00001 D5 -0.02488 0.00000 0.00000 -0.00044 -0.00044 -0.02532 D6 3.13379 0.00000 0.00000 -0.00037 -0.00037 3.13342 D7 -2.98557 0.00000 0.00000 0.00065 0.00065 -2.98492 D8 0.17310 0.00000 0.00000 0.00073 0.00073 0.17383 D9 0.63891 -0.00007 0.00000 0.00363 0.00363 0.64254 D10 -2.86323 0.00001 0.00000 0.00158 0.00158 -2.86165 D11 -0.79344 -0.00001 0.00000 0.00023 0.00023 -0.79321 D12 -2.68691 -0.00007 0.00000 0.00257 0.00257 -2.68434 D13 0.09413 0.00001 0.00000 0.00052 0.00052 0.09465 D14 2.16392 -0.00001 0.00000 -0.00083 -0.00083 2.16309 D15 0.02567 0.00000 0.00000 -0.00027 -0.00027 0.02540 D16 -3.13298 0.00000 0.00000 -0.00035 -0.00035 -3.13333 D17 2.98612 0.00000 0.00000 -0.00120 -0.00120 2.98492 D18 -0.17253 0.00000 0.00000 -0.00127 -0.00127 -0.17380 D19 -0.64062 0.00007 0.00000 -0.00226 -0.00226 -0.64288 D20 2.86321 0.00000 0.00000 -0.00146 -0.00146 2.86175 D21 0.79527 -0.00001 0.00000 -0.00186 -0.00186 0.79340 D22 2.68542 0.00007 0.00000 -0.00136 -0.00136 2.68406 D23 -0.09393 0.00000 0.00000 -0.00057 -0.00057 -0.09450 D24 -2.16187 -0.00001 0.00000 -0.00097 -0.00097 -2.16284 D25 -0.02596 0.00000 0.00000 -0.00006 -0.00006 -0.02602 D26 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D27 3.13343 0.00000 0.00000 0.00002 0.00002 3.13344 D28 -0.00306 0.00000 0.00000 0.00002 0.00002 -0.00304 D29 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00002 D30 -3.13684 0.00000 0.00000 0.00014 0.00014 -3.13670 D31 3.13651 0.00000 0.00000 0.00015 0.00015 3.13666 D32 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D33 0.02590 0.00000 0.00000 0.00011 0.00011 0.02602 D34 -3.13350 0.00000 0.00000 0.00003 0.00003 -3.13347 D35 -3.12080 0.00000 0.00000 0.00012 0.00012 -3.12068 D36 0.00298 0.00000 0.00000 0.00004 0.00004 0.00303 D37 0.88038 -0.00004 0.00000 -0.00056 -0.00056 0.87982 D38 1.34744 -0.00003 0.00000 -0.00054 -0.00054 1.34690 D39 2.68031 -0.00002 0.00000 0.00121 0.00121 2.68152 D40 -1.01986 -0.00002 0.00000 -0.00187 -0.00187 -1.02173 D41 3.06309 -0.00002 0.00000 -0.00066 -0.00066 3.06243 D42 -2.75303 -0.00001 0.00000 -0.00065 -0.00065 -2.75368 D43 -1.42016 0.00000 0.00000 0.00111 0.00111 -1.41905 D44 1.16285 0.00000 0.00000 -0.00197 -0.00197 1.16088 D45 -0.88049 0.00003 0.00000 0.00067 0.00067 -0.87982 D46 -1.34731 0.00002 0.00000 0.00044 0.00044 -1.34687 D47 -2.68086 0.00003 0.00000 -0.00069 -0.00069 -2.68155 D48 1.02351 -0.00002 0.00000 -0.00188 -0.00188 1.02162 D49 -3.06301 0.00002 0.00000 0.00058 0.00058 -3.06243 D50 2.75335 0.00001 0.00000 0.00035 0.00035 2.75371 D51 1.41981 0.00002 0.00000 -0.00078 -0.00078 1.41903 D52 -1.15901 -0.00003 0.00000 -0.00197 -0.00197 -1.16098 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009104 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy= 8.020250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664204 0.759465 -0.614334 2 6 0 -0.646441 -0.698709 -0.681915 3 6 0 -1.781736 -1.422820 -0.124707 4 6 0 -2.839651 -0.770335 0.414619 5 6 0 -2.857301 0.675989 0.481616 6 6 0 -1.816196 1.401104 0.006124 7 6 0 0.467462 1.472009 -0.930923 8 6 0 0.501921 -1.351150 -1.061781 9 1 0 -1.750697 -2.511093 -0.175303 10 1 0 -3.698797 -1.307774 0.814756 11 1 0 -3.728841 1.153057 0.928728 12 1 0 -1.811736 2.489827 0.056355 13 1 0 1.161378 1.195602 -1.719104 14 1 0 1.187796 -0.986259 -1.820471 15 1 0 0.571801 2.513845 -0.650325 16 1 0 0.631853 -2.411651 -0.878691 17 16 0 1.814426 0.013412 0.360119 18 8 0 3.127535 0.055023 -0.193642 19 8 0 1.429780 -0.054757 1.729410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500196 1.457296 0.000000 4 C 2.851596 2.453097 1.354914 0.000000 5 C 2.453110 2.851578 2.435050 1.447982 0.000000 6 C 1.457311 2.500187 2.827163 2.435051 1.354911 7 C 1.374269 2.452509 3.753519 4.216110 3.699049 8 C 2.452499 1.374304 2.469480 3.699081 4.216128 9 H 3.474157 2.181920 1.089891 2.136368 3.437093 10 H 3.940118 3.453673 2.137978 1.089533 2.180461 11 H 3.453687 3.940101 3.396482 2.180460 1.089534 12 H 2.181927 3.474150 3.916949 3.437094 2.136367 13 H 2.177953 2.816449 4.249724 4.942257 4.611176 14 H 2.816420 2.177939 3.447364 4.611136 4.942214 15 H 2.146358 3.435930 4.616572 4.853653 4.051882 16 H 3.435931 2.146375 2.715085 4.051901 4.853674 17 S 2.765820 2.765650 3.902588 4.719921 4.720043 18 O 3.879498 3.879358 5.127349 6.054626 6.054736 19 O 3.246669 3.246515 3.952617 4.524242 4.524383 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753530 2.826399 0.000000 9 H 3.916949 4.621287 2.684325 0.000000 10 H 3.396482 5.303989 4.601010 2.494651 0.000000 11 H 2.137975 4.600977 5.304010 4.307892 2.463652 12 H 1.089891 2.684291 4.621292 5.006655 4.307893 13 H 3.447403 1.085886 2.711624 4.960151 6.025664 14 H 4.249696 2.711689 1.085901 3.696815 5.561167 15 H 2.715078 1.083995 3.887463 5.556047 5.915170 16 H 4.616594 3.887488 1.084005 2.486200 4.779208 17 S 3.902873 2.368249 2.367804 4.401125 5.687517 18 O 5.127603 3.102808 3.102391 5.512026 7.033696 19 O 3.952923 3.214722 3.214390 4.447129 5.358073 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561211 3.696847 0.000000 14 H 6.025619 4.960125 2.184375 0.000000 15 H 4.779192 2.486206 1.796567 3.741580 0.000000 16 H 5.915197 5.556071 3.741519 1.796598 4.931153 17 S 5.687699 4.401585 2.479358 2.479311 2.969391 18 O 7.033867 5.512455 2.737468 2.737413 3.575772 19 O 5.358291 4.447634 3.678000 3.678030 3.605133 16 17 18 19 16 H 0.000000 17 S 2.968848 0.000000 18 O 3.575220 1.425706 0.000000 19 O 3.604696 1.423922 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656067 0.730116 -0.645120 2 6 0 -0.655930 -0.729731 -0.645407 3 6 0 -1.801430 -1.413626 -0.059039 4 6 0 -2.852705 -0.724248 0.446303 5 6 0 -2.852873 0.723734 0.446554 6 6 0 -1.801756 1.413536 -0.058529 7 6 0 0.485036 1.413592 -0.990604 8 6 0 0.485369 -1.412807 -0.991175 9 1 0 -1.783548 -2.503371 -0.059355 10 1 0 -3.719390 -1.232258 0.868045 11 1 0 -3.719689 1.231394 0.868452 12 1 0 -1.784136 2.503285 -0.058486 13 1 0 1.177581 1.092789 -1.763013 14 1 0 1.177625 -1.091585 -1.763689 15 1 0 0.601353 2.465920 -0.757962 16 1 0 0.601867 -2.465233 -0.759021 17 16 0 1.810718 -0.000099 0.370516 18 8 0 3.125678 0.000083 -0.180409 19 8 0 1.421696 -0.000427 1.740267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052511 0.7011475 0.6546647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135221264 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001806 0.000085 0.000223 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174219209E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000981 0.000006228 -0.000005135 2 6 0.000016926 -0.000010672 -0.000010494 3 6 -0.000004728 -0.000001005 0.000004170 4 6 0.000003066 -0.000004985 -0.000000484 5 6 0.000001602 0.000004905 -0.000000306 6 6 -0.000003177 0.000000180 0.000002377 7 6 -0.000001739 -0.000004688 -0.000000150 8 6 -0.000026249 0.000001974 -0.000006176 9 1 -0.000000491 -0.000000117 -0.000000990 10 1 -0.000000373 -0.000000170 -0.000000310 11 1 -0.000000081 0.000000139 0.000000047 12 1 -0.000000204 0.000000245 -0.000000091 13 1 -0.000001539 0.000001284 -0.000001068 14 1 0.000001097 -0.000002162 0.000003295 15 1 -0.000001312 0.000002272 0.000001634 16 1 0.000001368 0.000001433 0.000002963 17 16 0.000010160 0.000008489 0.000002487 18 8 0.000007315 -0.000000748 0.000000059 19 8 -0.000000659 -0.000002603 0.000008173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026249 RMS 0.000005629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015449 RMS 0.000002764 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00536 0.00614 0.00695 0.00792 Eigenvalues --- 0.00831 0.01057 0.01392 0.01531 0.01590 Eigenvalues --- 0.01752 0.01961 0.02144 0.02226 0.02305 Eigenvalues --- 0.02556 0.02864 0.03024 0.03218 0.03518 Eigenvalues --- 0.03606 0.04325 0.06511 0.07896 0.10231 Eigenvalues --- 0.10354 0.10915 0.11042 0.11055 0.11457 Eigenvalues --- 0.14750 0.14850 0.15956 0.22814 0.23467 Eigenvalues --- 0.25897 0.26181 0.26977 0.27100 0.27501 Eigenvalues --- 0.27975 0.30239 0.36605 0.38647 0.42319 Eigenvalues --- 0.49912 0.52522 0.57282 0.61326 0.64394 Eigenvalues --- 0.70774 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.53646 -0.51302 -0.30413 0.28909 -0.24683 D12 R20 R19 A29 R5 1 0.23507 -0.12412 -0.11345 0.10838 0.09097 RFO step: Lambda0=4.182655746D-09 Lambda=-1.34257119D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011918 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 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59699 0.00000 0.00000 0.00004 0.00004 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R15 4.47534 0.00000 0.00000 -0.00050 -0.00050 4.47484 R16 2.05206 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47450 0.00001 0.00000 0.00034 0.00034 4.47484 R19 4.68531 0.00000 0.00000 -0.00003 -0.00003 4.68528 R20 4.68522 0.00000 0.00000 0.00005 0.00005 4.68527 R21 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R22 2.69082 0.00001 0.00000 0.00002 0.00002 2.69085 A1 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00002 0.00002 2.09114 A6 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11852 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16690 A20 2.11525 0.00000 0.00000 -0.00004 -0.00004 2.11521 A21 1.59423 0.00000 0.00000 0.00017 0.00017 1.59441 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97804 0.00000 0.00000 -0.00017 -0.00017 1.97787 A24 2.16684 0.00000 0.00000 0.00006 0.00006 2.16689 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.59440 0.00001 0.00000 0.00000 0.00000 1.59441 A27 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97788 0.00000 0.00000 0.00000 0.00000 1.97788 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27899 A30 1.18653 0.00000 0.00000 0.00009 0.00009 1.18661 A31 1.86933 0.00000 0.00000 0.00008 0.00008 1.86941 A32 1.98240 0.00000 0.00000 0.00004 0.00004 1.98244 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A35 1.98247 0.00000 0.00000 -0.00008 -0.00008 1.98240 A36 0.91235 0.00000 0.00000 0.00008 0.00008 0.91243 A37 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A38 2.43121 0.00000 0.00000 0.00006 0.00006 2.43128 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A40 2.43133 0.00000 0.00000 -0.00010 -0.00010 2.43123 A41 2.24427 0.00000 0.00000 -0.00008 -0.00008 2.24418 D1 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D2 -2.96254 0.00000 0.00000 0.00010 0.00010 -2.96244 D3 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02532 0.00000 0.00000 -0.00003 -0.00003 -0.02535 D6 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13340 D7 -2.98492 0.00000 0.00000 0.00009 0.00009 -2.98483 D8 0.17383 0.00000 0.00000 0.00009 0.00009 0.17392 D9 0.64254 0.00000 0.00000 0.00037 0.00037 0.64291 D10 -2.86165 0.00000 0.00000 0.00010 0.00010 -2.86155 D11 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D12 -2.68434 0.00000 0.00000 0.00026 0.00026 -2.68408 D13 0.09465 0.00000 0.00000 -0.00001 -0.00001 0.09464 D14 2.16309 0.00000 0.00000 -0.00012 -0.00012 2.16297 D15 0.02540 0.00000 0.00000 -0.00006 -0.00006 0.02534 D16 -3.13333 0.00000 0.00000 -0.00008 -0.00008 -3.13341 D17 2.98492 0.00000 0.00000 -0.00010 -0.00010 2.98483 D18 -0.17380 0.00000 0.00000 -0.00012 -0.00012 -0.17392 D19 -0.64288 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D20 2.86175 0.00000 0.00000 -0.00017 -0.00017 2.86157 D21 0.79340 0.00000 0.00000 -0.00018 -0.00018 0.79322 D22 2.68406 0.00000 0.00000 0.00002 0.00002 2.68408 D23 -0.09450 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D24 -2.16284 0.00000 0.00000 -0.00013 -0.00013 -2.16298 D25 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13344 0.00000 0.00000 0.00004 0.00004 3.13348 D28 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13669 D31 3.13666 0.00000 0.00000 0.00004 0.00004 3.13670 D32 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D33 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02600 D34 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87982 0.00000 0.00000 -0.00008 -0.00008 0.87973 D38 1.34690 0.00000 0.00000 -0.00010 -0.00010 1.34680 D39 2.68152 0.00000 0.00000 -0.00001 -0.00001 2.68151 D40 -1.02173 0.00000 0.00000 0.00000 0.00000 -1.02173 D41 3.06243 0.00000 0.00000 -0.00010 -0.00010 3.06233 D42 -2.75368 0.00000 0.00000 -0.00011 -0.00011 -2.75379 D43 -1.41905 0.00000 0.00000 -0.00002 -0.00002 -1.41908 D44 1.16088 0.00000 0.00000 -0.00001 -0.00001 1.16087 D45 -0.87982 0.00000 0.00000 0.00009 0.00009 -0.87973 D46 -1.34687 0.00000 0.00000 0.00008 0.00008 -1.34680 D47 -2.68155 0.00000 0.00000 0.00003 0.00003 -2.68152 D48 1.02162 0.00000 0.00000 0.00016 0.00016 1.02178 D49 -3.06243 0.00000 0.00000 0.00010 0.00010 -3.06233 D50 2.75371 0.00000 0.00000 0.00008 0.00008 2.75379 D51 1.41903 0.00000 0.00000 0.00003 0.00003 1.41906 D52 -1.16098 0.00000 0.00000 0.00016 0.00016 -1.16082 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-4.621534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3682 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3678 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9767 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9783 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8124 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4119 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1564 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1951 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3428 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7787 -DE/DX = 0.0 ! ! A23 A(15,7,17) 113.3336 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1505 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1929 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.3525 -DE/DX = 0.0 ! ! A27 A(14,8,16) 111.7797 -DE/DX = 0.0 ! ! A28 A(16,8,17) 113.3242 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2798 -DE/DX = 0.0 ! ! A30 A(7,17,14) 67.983 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.105 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5829 -DE/DX = 0.0 ! ! A33 A(8,17,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1041 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5874 -DE/DX = 0.0 ! ! A36 A(13,17,14) 52.2737 -DE/DX = 0.0 ! ! A37 A(13,17,18) 84.4306 -DE/DX = 0.0 ! ! A38 A(13,17,19) 139.2982 -DE/DX = 0.0 ! ! A39 A(14,17,18) 84.4299 -DE/DX = 0.0 ! ! A40 A(14,17,19) 139.3052 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7383 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4508 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5319 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0231 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9596 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8147 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.9606 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4478 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8015 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4231 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.936 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4552 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5266 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0235 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9583 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8344 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.966 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4586 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7853 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4143 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9217 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4908 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5331 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1742 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7198 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7174 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4906 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5344 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8016 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4097 -DE/DX = 0.0 ! ! D38 D(1,7,17,14) 77.1714 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 153.6397 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -58.5409 -DE/DX = 0.0 ! ! D41 D(15,7,17,8) 175.4642 -DE/DX = 0.0 ! ! D42 D(15,7,17,14) -157.7741 -DE/DX = 0.0 ! ! D43 D(15,7,17,18) -81.3058 -DE/DX = 0.0 ! ! D44 D(15,7,17,19) 66.5136 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) -50.4102 -DE/DX = 0.0 ! ! D46 D(2,8,17,13) -77.1702 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6414 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5347 -DE/DX = 0.0 ! ! D49 D(16,8,17,7) -175.4643 -DE/DX = 0.0 ! ! D50 D(16,8,17,13) 157.7757 -DE/DX = 0.0 ! ! D51 D(16,8,17,18) 81.3045 -DE/DX = 0.0 ! ! D52 D(16,8,17,19) -66.5194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664204 0.759465 -0.614334 2 6 0 -0.646441 -0.698709 -0.681915 3 6 0 -1.781736 -1.422820 -0.124707 4 6 0 -2.839651 -0.770335 0.414619 5 6 0 -2.857301 0.675989 0.481616 6 6 0 -1.816196 1.401104 0.006124 7 6 0 0.467462 1.472009 -0.930923 8 6 0 0.501921 -1.351150 -1.061781 9 1 0 -1.750697 -2.511093 -0.175303 10 1 0 -3.698797 -1.307774 0.814756 11 1 0 -3.728841 1.153057 0.928728 12 1 0 -1.811736 2.489827 0.056355 13 1 0 1.161378 1.195602 -1.719104 14 1 0 1.187796 -0.986259 -1.820471 15 1 0 0.571801 2.513845 -0.650325 16 1 0 0.631853 -2.411651 -0.878691 17 16 0 1.814426 0.013412 0.360119 18 8 0 3.127535 0.055023 -0.193642 19 8 0 1.429780 -0.054757 1.729410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500196 1.457296 0.000000 4 C 2.851596 2.453097 1.354914 0.000000 5 C 2.453110 2.851578 2.435050 1.447982 0.000000 6 C 1.457311 2.500187 2.827163 2.435051 1.354911 7 C 1.374269 2.452509 3.753519 4.216110 3.699049 8 C 2.452499 1.374304 2.469480 3.699081 4.216128 9 H 3.474157 2.181920 1.089891 2.136368 3.437093 10 H 3.940118 3.453673 2.137978 1.089533 2.180461 11 H 3.453687 3.940101 3.396482 2.180460 1.089534 12 H 2.181927 3.474150 3.916949 3.437094 2.136367 13 H 2.177953 2.816449 4.249724 4.942257 4.611176 14 H 2.816420 2.177939 3.447364 4.611136 4.942214 15 H 2.146358 3.435930 4.616572 4.853653 4.051882 16 H 3.435931 2.146375 2.715085 4.051901 4.853674 17 S 2.765820 2.765650 3.902588 4.719921 4.720043 18 O 3.879498 3.879358 5.127349 6.054626 6.054736 19 O 3.246669 3.246515 3.952617 4.524242 4.524383 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753530 2.826399 0.000000 9 H 3.916949 4.621287 2.684325 0.000000 10 H 3.396482 5.303989 4.601010 2.494651 0.000000 11 H 2.137975 4.600977 5.304010 4.307892 2.463652 12 H 1.089891 2.684291 4.621292 5.006655 4.307893 13 H 3.447403 1.085886 2.711624 4.960151 6.025664 14 H 4.249696 2.711689 1.085901 3.696815 5.561167 15 H 2.715078 1.083995 3.887463 5.556047 5.915170 16 H 4.616594 3.887488 1.084005 2.486200 4.779208 17 S 3.902873 2.368249 2.367804 4.401125 5.687517 18 O 5.127603 3.102808 3.102391 5.512026 7.033696 19 O 3.952923 3.214722 3.214390 4.447129 5.358073 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561211 3.696847 0.000000 14 H 6.025619 4.960125 2.184375 0.000000 15 H 4.779192 2.486206 1.796567 3.741580 0.000000 16 H 5.915197 5.556071 3.741519 1.796598 4.931153 17 S 5.687699 4.401585 2.479358 2.479311 2.969391 18 O 7.033867 5.512455 2.737468 2.737413 3.575772 19 O 5.358291 4.447634 3.678000 3.678030 3.605133 16 17 18 19 16 H 0.000000 17 S 2.968848 0.000000 18 O 3.575220 1.425706 0.000000 19 O 3.604696 1.423922 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656067 0.730116 -0.645120 2 6 0 -0.655930 -0.729731 -0.645407 3 6 0 -1.801430 -1.413626 -0.059039 4 6 0 -2.852705 -0.724248 0.446303 5 6 0 -2.852873 0.723734 0.446554 6 6 0 -1.801756 1.413536 -0.058529 7 6 0 0.485036 1.413592 -0.990604 8 6 0 0.485369 -1.412807 -0.991175 9 1 0 -1.783548 -2.503371 -0.059355 10 1 0 -3.719390 -1.232258 0.868045 11 1 0 -3.719689 1.231394 0.868452 12 1 0 -1.784136 2.503285 -0.058486 13 1 0 1.177581 1.092789 -1.763013 14 1 0 1.177625 -1.091585 -1.763689 15 1 0 0.601353 2.465920 -0.757962 16 1 0 0.601867 -2.465233 -0.759021 17 16 0 1.810718 -0.000099 0.370516 18 8 0 3.125678 0.000083 -0.180409 19 8 0 1.421696 -0.000427 1.740267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052511 0.7011475 0.6546647 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05962 -0.25025 -0.30074 2 1PX 0.02543 -0.02945 0.00346 -0.18556 0.00029 3 1PY -0.01004 -0.06035 0.00581 0.02704 -0.20439 4 1PZ 0.00349 0.03332 0.00417 0.06585 -0.01901 5 2 C 1S 0.06068 0.41303 -0.05962 -0.25025 0.30072 6 1PX 0.02544 -0.02946 0.00346 -0.18557 -0.00025 7 1PY 0.01004 0.06034 -0.00582 -0.02711 -0.20439 8 1PZ 0.00350 0.03335 0.00417 0.06584 0.01894 9 3 C 1S 0.01807 0.32673 -0.04903 0.17465 0.38235 10 1PX 0.00966 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11650 -0.01665 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 14 1PX 0.00570 0.09896 -0.01417 0.03797 0.07634 15 1PY 0.00162 0.04479 -0.00724 0.06445 -0.11989 16 1PZ -0.00227 -0.04782 0.00738 -0.01980 -0.03669 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03798 -0.07632 19 1PY -0.00161 -0.04475 0.00723 -0.06443 -0.11992 20 1PZ -0.00227 -0.04783 0.00739 -0.01982 0.03665 21 6 C 1S 0.01806 0.32673 -0.04903 0.17465 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15218 -0.03734 23 1PY -0.00713 -0.11650 0.01665 -0.06358 0.00331 24 1PZ -0.00276 -0.00817 0.00172 0.06941 0.01755 25 7 C 1S 0.06748 0.19936 -0.05043 -0.31640 -0.30271 26 1PX 0.00849 -0.08852 -0.00020 0.05476 0.09979 27 1PY -0.02724 -0.06521 0.01344 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06752 0.19936 -0.05043 -0.31641 0.30271 30 1PX 0.00850 -0.08853 -0.00021 0.05478 -0.09978 31 1PY 0.02723 0.06517 -0.01344 -0.07967 -0.00186 32 1PZ 0.01850 0.02935 0.00667 -0.00871 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09383 38 14 H 1S 0.03845 0.06965 -0.03632 -0.14306 0.09384 39 15 H 1S 0.02307 0.06507 -0.01686 -0.10628 -0.14077 40 16 H 1S 0.02309 0.06507 -0.01687 -0.10629 0.14077 41 17 S 1S 0.63389 -0.02779 -0.00743 -0.02250 0.00001 42 1PX 0.15140 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1PY 1.13174 32 1PZ 1.08878 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 H 1S 0.83412 40 16 H 1S 0.83412 41 17 S 1S 1.80181 42 1PX 0.81610 43 1PY 0.75529 44 1PZ 0.80753 45 1D 0 0.10734 46 1D+1 0.20231 47 1D-1 0.05505 48 1D+2 0.06772 49 1D-2 0.04651 50 18 O 1S 1.87419 51 1PX 1.51519 52 1PY 1.64440 53 1PZ 1.63909 54 19 O 1S 1.87480 55 1PX 1.66807 56 1PY 1.63616 57 1PZ 1.46485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659658 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672864 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643891 Mulliken charges: 1 1 C 0.051226 2 C 0.051180 3 C -0.172165 4 C -0.125513 5 C -0.125511 6 C -0.172173 7 C -0.412615 8 C -0.412617 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175699 14 H 0.175708 15 H 0.165884 16 H 0.165884 17 S 1.340342 18 O -0.672864 19 O -0.643891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051226 2 C 0.051180 3 C -0.016679 4 C 0.024714 5 C 0.024716 6 C -0.016686 7 C -0.071032 8 C -0.071025 17 S 1.340342 18 O -0.672864 19 O -0.643891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2221 Y= 0.0002 Z= -1.9529 Tot= 3.7677 N-N= 3.377135221264D+02 E-N=-6.035259029234D+02 KE=-3.434131036248D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911286 2 O -1.109519 -1.101015 3 O -1.091797 -0.871285 4 O -1.031675 -1.024895 5 O -0.997328 -1.002861 6 O -0.910143 -0.910248 7 O -0.858972 -0.859478 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731248 -0.607863 11 O -0.640870 -0.624417 12 O -0.619891 -0.575841 13 O -0.601197 -0.606868 14 O -0.554955 -0.472068 15 O -0.552547 -0.403008 16 O -0.541596 -0.426820 17 O -0.537174 -0.519997 18 O -0.532715 -0.426751 19 O -0.521919 -0.533823 20 O -0.512251 -0.481295 21 O -0.481917 -0.442140 22 O -0.466788 -0.448289 23 O -0.443616 -0.438847 24 O -0.435140 -0.269255 25 O -0.431657 -0.268677 26 O -0.415214 -0.381823 27 O -0.398904 -0.404882 28 O -0.329460 -0.306350 29 O -0.329413 -0.337908 30 V -0.054839 -0.293516 31 V -0.015580 -0.176826 32 V 0.016252 -0.263522 33 V 0.027784 -0.230587 34 V 0.046738 -0.097467 35 V 0.082054 -0.238586 36 V 0.102051 -0.037323 37 V 0.130767 -0.214237 38 V 0.134066 -0.206934 39 V 0.148558 -0.229275 40 V 0.159656 -0.195997 41 V 0.169937 -0.217927 42 V 0.175799 -0.197583 43 V 0.183567 -0.207584 44 V 0.196615 -0.235346 45 V 0.197518 -0.222739 46 V 0.201914 -0.240600 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213880 -0.230410 50 V 0.215101 -0.230320 51 V 0.215318 -0.232410 52 V 0.220598 -0.224942 53 V 0.289550 -0.077374 54 V 0.292956 -0.123735 55 V 0.301240 -0.085606 56 V 0.302131 -0.106762 57 V 0.337435 -0.036241 Total kinetic energy from orbitals=-3.434131036248D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6642041273, 0.7594651799,-0.6143341056|C,-0.6464414068,-0.6987086438,-0.6819151905 |C,-1.7817355949,-1.4228197299,-0.124706985|C,-2.8396505558,-0.7703346 652,0.4146185502|C,-2.857301319,0.6759888402,0.4816161086|C,-1.8161959 786,1.4011036963,0.0061244595|C,0.4674621487,1.4720087044,-0.930922865 2|C,0.5019208125,-1.3511496056,-1.0617805456|H,-1.7506973454,-2.511093 4605,-0.1753026277|H,-3.6987966034,-1.3077740159,0.8147557366|H,-3.728 8412652,1.1530572636,0.9287276315|H,-1.8117359222,2.4898272267,0.05635 53246|H,1.161377555,1.1956023924,-1.7191042216|H,1.1877955294,-0.98625 91127,-1.8204711947|H,0.5718009147,2.5138454845,-0.6503250539|H,0.6318 527807,-2.4116507074,-0.8786914581|S,1.8144255644,0.0134118168,0.36011 92919|O,3.1275345549,0.0550228632,-0.1936424962|O,1.4297802584,-0.0547 565269,1.7294096413||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|R MSD=3.657e-009|RMSF=5.629e-006|Dipole=-1.2699955,0.0200049,-0.7641868| PG=C01 [X(C8H8O2S1)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:14:35 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6642041273,0.7594651799,-0.6143341056 C,0,-0.6464414068,-0.6987086438,-0.6819151905 C,0,-1.7817355949,-1.4228197299,-0.124706985 C,0,-2.8396505558,-0.7703346652,0.4146185502 C,0,-2.857301319,0.6759888402,0.4816161086 C,0,-1.8161959786,1.4011036963,0.0061244595 C,0,0.4674621487,1.4720087044,-0.9309228652 C,0,0.5019208125,-1.3511496056,-1.0617805456 H,0,-1.7506973454,-2.5110934605,-0.1753026277 H,0,-3.6987966034,-1.3077740159,0.8147557366 H,0,-3.7288412652,1.1530572636,0.9287276315 H,0,-1.8117359222,2.4898272267,0.0563553246 H,0,1.161377555,1.1956023924,-1.7191042216 H,0,1.1877955294,-0.9862591127,-1.8204711947 H,0,0.5718009147,2.5138454845,-0.6503250539 H,0,0.6318527807,-2.4116507074,-0.8786914581 S,0,1.8144255644,0.0134118168,0.3601192919 O,0,3.1275345549,0.0550228632,-0.1936424962 O,0,1.4297802584,-0.0547565269,1.7294096413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3682 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3678 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9767 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8156 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9783 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8124 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.383 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4119 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.143 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1564 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 121.1951 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3428 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.7787 calculate D2E/DX2 analytically ! ! A23 A(15,7,17) 113.3336 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1505 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.1929 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 91.3525 calculate D2E/DX2 analytically ! ! A27 A(14,8,16) 111.7797 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 113.3242 calculate D2E/DX2 analytically ! ! A29 A(7,17,8) 73.2798 calculate D2E/DX2 analytically ! ! A30 A(7,17,14) 67.983 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 107.105 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 113.5829 calculate D2E/DX2 analytically ! ! A33 A(8,17,13) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1041 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.5874 calculate D2E/DX2 analytically ! ! A36 A(13,17,14) 52.2737 calculate D2E/DX2 analytically ! ! A37 A(13,17,18) 84.4306 calculate D2E/DX2 analytically ! ! A38 A(13,17,19) 139.2982 calculate D2E/DX2 analytically ! ! A39 A(14,17,18) 84.4299 calculate D2E/DX2 analytically ! ! A40 A(14,17,19) 139.3052 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5871 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7411 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7383 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4508 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5319 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0231 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9596 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8147 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -163.9606 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4478 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.8015 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 5.4231 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.936 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4552 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5266 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0235 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9583 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8344 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.966 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4586 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7853 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.4143 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9217 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4908 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5331 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1742 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7198 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7174 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0014 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4906 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5344 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8016 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1734 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4097 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,14) 77.1714 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,18) 153.6397 calculate D2E/DX2 analytically ! ! D40 D(1,7,17,19) -58.5409 calculate D2E/DX2 analytically ! ! D41 D(15,7,17,8) 175.4642 calculate D2E/DX2 analytically ! ! D42 D(15,7,17,14) -157.7741 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,18) -81.3058 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,19) 66.5136 calculate D2E/DX2 analytically ! ! D45 D(2,8,17,7) -50.4102 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,13) -77.1702 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6414 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.5347 calculate D2E/DX2 analytically ! ! D49 D(16,8,17,7) -175.4643 calculate D2E/DX2 analytically ! ! D50 D(16,8,17,13) 157.7757 calculate D2E/DX2 analytically ! ! D51 D(16,8,17,18) 81.3045 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,19) -66.5194 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664204 0.759465 -0.614334 2 6 0 -0.646441 -0.698709 -0.681915 3 6 0 -1.781736 -1.422820 -0.124707 4 6 0 -2.839651 -0.770335 0.414619 5 6 0 -2.857301 0.675989 0.481616 6 6 0 -1.816196 1.401104 0.006124 7 6 0 0.467462 1.472009 -0.930923 8 6 0 0.501921 -1.351150 -1.061781 9 1 0 -1.750697 -2.511093 -0.175303 10 1 0 -3.698797 -1.307774 0.814756 11 1 0 -3.728841 1.153057 0.928728 12 1 0 -1.811736 2.489827 0.056355 13 1 0 1.161378 1.195602 -1.719104 14 1 0 1.187796 -0.986259 -1.820471 15 1 0 0.571801 2.513845 -0.650325 16 1 0 0.631853 -2.411651 -0.878691 17 16 0 1.814426 0.013412 0.360119 18 8 0 3.127535 0.055023 -0.193642 19 8 0 1.429780 -0.054757 1.729410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500196 1.457296 0.000000 4 C 2.851596 2.453097 1.354914 0.000000 5 C 2.453110 2.851578 2.435050 1.447982 0.000000 6 C 1.457311 2.500187 2.827163 2.435051 1.354911 7 C 1.374269 2.452509 3.753519 4.216110 3.699049 8 C 2.452499 1.374304 2.469480 3.699081 4.216128 9 H 3.474157 2.181920 1.089891 2.136368 3.437093 10 H 3.940118 3.453673 2.137978 1.089533 2.180461 11 H 3.453687 3.940101 3.396482 2.180460 1.089534 12 H 2.181927 3.474150 3.916949 3.437094 2.136367 13 H 2.177953 2.816449 4.249724 4.942257 4.611176 14 H 2.816420 2.177939 3.447364 4.611136 4.942214 15 H 2.146358 3.435930 4.616572 4.853653 4.051882 16 H 3.435931 2.146375 2.715085 4.051901 4.853674 17 S 2.765820 2.765650 3.902588 4.719921 4.720043 18 O 3.879498 3.879358 5.127349 6.054626 6.054736 19 O 3.246669 3.246515 3.952617 4.524242 4.524383 6 7 8 9 10 6 C 0.000000 7 C 2.469449 0.000000 8 C 3.753530 2.826399 0.000000 9 H 3.916949 4.621287 2.684325 0.000000 10 H 3.396482 5.303989 4.601010 2.494651 0.000000 11 H 2.137975 4.600977 5.304010 4.307892 2.463652 12 H 1.089891 2.684291 4.621292 5.006655 4.307893 13 H 3.447403 1.085886 2.711624 4.960151 6.025664 14 H 4.249696 2.711689 1.085901 3.696815 5.561167 15 H 2.715078 1.083995 3.887463 5.556047 5.915170 16 H 4.616594 3.887488 1.084005 2.486200 4.779208 17 S 3.902873 2.368249 2.367804 4.401125 5.687517 18 O 5.127603 3.102808 3.102391 5.512026 7.033696 19 O 3.952923 3.214722 3.214390 4.447129 5.358073 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561211 3.696847 0.000000 14 H 6.025619 4.960125 2.184375 0.000000 15 H 4.779192 2.486206 1.796567 3.741580 0.000000 16 H 5.915197 5.556071 3.741519 1.796598 4.931153 17 S 5.687699 4.401585 2.479358 2.479311 2.969391 18 O 7.033867 5.512455 2.737468 2.737413 3.575772 19 O 5.358291 4.447634 3.678000 3.678030 3.605133 16 17 18 19 16 H 0.000000 17 S 2.968848 0.000000 18 O 3.575220 1.425706 0.000000 19 O 3.604696 1.423922 2.567596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656067 0.730116 -0.645120 2 6 0 -0.655930 -0.729731 -0.645407 3 6 0 -1.801430 -1.413626 -0.059039 4 6 0 -2.852705 -0.724248 0.446303 5 6 0 -2.852873 0.723734 0.446554 6 6 0 -1.801756 1.413536 -0.058529 7 6 0 0.485036 1.413592 -0.990604 8 6 0 0.485369 -1.412807 -0.991175 9 1 0 -1.783548 -2.503371 -0.059355 10 1 0 -3.719390 -1.232258 0.868045 11 1 0 -3.719689 1.231394 0.868452 12 1 0 -1.784136 2.503285 -0.058486 13 1 0 1.177581 1.092789 -1.763013 14 1 0 1.177625 -1.091585 -1.763689 15 1 0 0.601353 2.465920 -0.757962 16 1 0 0.601867 -2.465233 -0.759021 17 16 0 1.810718 -0.000099 0.370516 18 8 0 3.125678 0.000083 -0.180409 19 8 0 1.421696 -0.000427 1.740267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052511 0.7011475 0.6546647 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239787117196 1.379719447820 -1.219099482257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239528732260 -1.378991741502 -1.219643129097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404210156869 -2.671366480575 -0.111567922236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.390832090666 -1.368629942847 0.843390800549 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 -5.391149423612 1.367659444084 0.843865073296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404825215982 2.671196288858 -0.110604545182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916585224731 2.671302424166 -1.871969595096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.917214813935 -2.669818373772 -1.873049106046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.370417064655 -4.730685178851 -0.112165560979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028628586842 -2.328630272679 1.640367282402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029192905542 2.326997842202 1.641135704198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371529283358 4.730522262577 -0.110521986035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225304797846 2.065072356553 -3.331611794238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225389663100 -2.062797386378 -3.332889797068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.136391787744 4.659914013239 -1.432341318687 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 1.137363291952 -4.658614461932 -1.434342470664 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 3.421761173157 -0.000187865464 0.700174634641 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 5.906675887187 0.000156744975 -0.340922765318 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.686616077405 -0.000806710562 3.288628168220 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135221264 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15chelets_pm63.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) = 0.400174219220E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.14D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.16D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.96D-09 Max=5.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09180 -1.03168 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05962 -0.25025 -0.30074 2 1PX 0.02543 -0.02945 0.00346 -0.18556 0.00029 3 1PY -0.01004 -0.06035 0.00581 0.02704 -0.20439 4 1PZ 0.00349 0.03332 0.00417 0.06585 -0.01901 5 2 C 1S 0.06068 0.41303 -0.05962 -0.25025 0.30072 6 1PX 0.02544 -0.02946 0.00346 -0.18557 -0.00025 7 1PY 0.01004 0.06034 -0.00582 -0.02711 -0.20439 8 1PZ 0.00350 0.03335 0.00417 0.06584 0.01894 9 3 C 1S 0.01807 0.32673 -0.04903 0.17465 0.38235 10 1PX 0.00966 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11650 -0.01665 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 14 1PX 0.00570 0.09896 -0.01417 0.03797 0.07634 15 1PY 0.00162 0.04479 -0.00724 0.06445 -0.11989 16 1PZ -0.00227 -0.04782 0.00738 -0.01980 -0.03669 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03798 -0.07632 19 1PY -0.00161 -0.04475 0.00723 -0.06443 -0.11992 20 1PZ -0.00227 -0.04783 0.00739 -0.01982 0.03665 21 6 C 1S 0.01806 0.32673 -0.04903 0.17465 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15218 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-0.01177 -0.01227 24 1PZ 0.07694 0.07985 -0.01358 0.13103 0.01569 25 7 C 1S -0.35978 0.28080 -0.16839 0.24350 -0.08805 26 1PX 0.03078 0.10640 -0.06142 0.20049 0.07012 27 1PY -0.00314 0.01005 -0.17414 0.06890 -0.05490 28 1PZ -0.00224 -0.04933 0.01180 -0.08766 0.04769 29 8 C 1S 0.35980 0.28076 -0.16838 -0.24330 -0.08857 30 1PX -0.03077 0.10641 -0.06145 -0.20061 0.06976 31 1PY -0.00316 -0.01001 0.17412 0.06873 0.05506 32 1PZ 0.00223 -0.04935 0.01187 0.08760 0.04794 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06683 0.00932 34 10 H 1S -0.13796 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18815 0.05354 0.19405 -0.03978 36 12 H 1S 0.11675 -0.07305 -0.24977 -0.06686 0.00918 37 13 H 1S -0.14827 0.19274 -0.08305 0.20667 -0.02065 38 14 H 1S 0.14829 0.19271 -0.08304 -0.20659 -0.02110 39 15 H 1S -0.16441 0.13490 -0.18090 0.15857 -0.06252 40 16 H 1S 0.16442 0.13488 -0.18090 -0.15844 -0.06286 41 17 S 1S 0.00003 0.09477 -0.00697 -0.00050 0.50447 42 1PX -0.00003 -0.08007 -0.00409 0.00008 -0.06770 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10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643891 Mulliken charges: 1 1 C 0.051226 2 C 0.051180 3 C -0.172165 4 C -0.125513 5 C -0.125511 6 C -0.172173 7 C -0.412615 8 C -0.412617 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175699 14 H 0.175708 15 H 0.165884 16 H 0.165884 17 S 1.340342 18 O -0.672864 19 O -0.643891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051226 2 C 0.051180 3 C -0.016679 4 C 0.024714 5 C 0.024716 6 C -0.016686 7 C -0.071032 8 C -0.071025 17 S 1.340342 18 O -0.672864 19 O -0.643891 APT charges: 1 1 C -0.081891 2 C -0.082098 3 C -0.166450 4 C -0.161590 5 C -0.161533 6 C -0.166478 7 C -0.264714 8 C -0.264670 9 H 0.178998 10 H 0.190465 11 H 0.190460 12 H 0.179010 13 H 0.123254 14 H 0.123270 15 H 0.220284 16 H 0.220292 17 S 1.671475 18 O -0.955791 19 O -0.792358 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081891 2 C -0.082098 3 C 0.012548 4 C 0.028875 5 C 0.028927 6 C 0.012532 7 C 0.078824 8 C 0.078892 17 S 1.671475 18 O -0.955791 19 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2221 Y= 0.0002 Z= -1.9529 Tot= 3.7677 N-N= 3.377135221264D+02 E-N=-6.035259029263D+02 KE=-3.434131036226D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911286 2 O -1.109519 -1.101015 3 O -1.091797 -0.871285 4 O -1.031675 -1.024895 5 O -0.997328 -1.002861 6 O -0.910143 -0.910248 7 O -0.858972 -0.859478 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731248 -0.607863 11 O -0.640870 -0.624417 12 O -0.619891 -0.575841 13 O -0.601197 -0.606868 14 O -0.554955 -0.472068 15 O -0.552547 -0.403008 16 O -0.541596 -0.426820 17 O -0.537174 -0.519997 18 O -0.532715 -0.426751 19 O -0.521919 -0.533823 20 O -0.512251 -0.481295 21 O -0.481917 -0.442140 22 O -0.466788 -0.448289 23 O -0.443616 -0.438847 24 O -0.435140 -0.269255 25 O -0.431657 -0.268677 26 O -0.415214 -0.381823 27 O -0.398904 -0.404882 28 O -0.329460 -0.306351 29 O -0.329413 -0.337908 30 V -0.054839 -0.293516 31 V -0.015580 -0.176826 32 V 0.016252 -0.263522 33 V 0.027784 -0.230587 34 V 0.046738 -0.097467 35 V 0.082054 -0.238586 36 V 0.102051 -0.037323 37 V 0.130767 -0.214237 38 V 0.134066 -0.206934 39 V 0.148558 -0.229275 40 V 0.159656 -0.195997 41 V 0.169937 -0.217927 42 V 0.175799 -0.197583 43 V 0.183567 -0.207584 44 V 0.196615 -0.235346 45 V 0.197518 -0.222739 46 V 0.201914 -0.240600 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213880 -0.230410 50 V 0.215101 -0.230320 51 V 0.215318 -0.232410 52 V 0.220598 -0.224942 53 V 0.289550 -0.077374 54 V 0.292956 -0.123735 55 V 0.301240 -0.085606 56 V 0.302131 -0.106762 57 V 0.337435 -0.036241 Total kinetic energy from orbitals=-3.434131036226D+01 Exact polarizability: 160.777 -0.008 107.373 -19.759 -0.004 61.762 Approx polarizability: 131.064 0.007 83.333 -27.284 -0.001 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5826 -2.1485 -1.6715 -0.1226 -0.0181 0.7226 Low frequencies --- 1.9549 73.6241 77.7158 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2152153 77.7034274 29.4633653 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5826 73.6241 77.7158 Red. masses -- 5.9708 7.6313 6.2066 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2038 3.4690 1.5969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 16 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9639 149.9198 165.3617 Red. masses -- 6.5269 10.1530 4.0969 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4891 4.9889 16.5170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 0.05 0.10 0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 0.15 0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 0.08 -0.08 0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 -0.08 -0.08 -0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 -0.15 0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 -0.09 0.18 0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 0.09 0.18 -0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 0.28 0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 0.16 -0.14 0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 -0.16 -0.14 -0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 -0.28 0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 -0.01 0.22 0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 0.01 0.22 -0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 1 -0.17 0.18 0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 16 1 0.17 0.18 -0.07 0.06 0.00 -0.03 0.14 0.08 0.40 17 16 0.00 -0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 18 8 0.00 -0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 19 8 0.00 0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6206 241.4010 287.6657 Red. masses -- 5.2903 13.2105 3.8464 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2528 83.7880 24.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 15 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 16 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2092 410.2230 442.5027 Red. masses -- 3.6325 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4779 0.5063 0.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 16 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 17 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2696 486.3363 558.3647 Red. masses -- 2.9831 4.8318 6.7788 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1033 0.3608 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2515 729.4173 741.3067 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3462 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 0.00 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 -0.28 0.15 -0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 0.28 0.17 0.34 15 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 16 1 -0.02 0.06 0.17 0.18 0.10 0.38 -0.23 -0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0164 820.6288 859.5198 Red. masses -- 1.2593 5.6167 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9784 2.3844 6.3449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 15 1 -0.13 0.02 -0.11 0.06 0.03 0.09 0.53 0.03 0.04 16 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3105 944.5322 955.8869 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1302 5.6603 7.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.02 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.12 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 16 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6707 976.2061 985.6458 Red. masses -- 1.6688 2.9053 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3046 194.9211 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.05 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 16 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1457 1049.1324 1103.5189 Red. masses -- 1.7308 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3437 2.1931 3.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 2 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 -0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 7 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 0.09 0.03 0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 11 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 14 1 0.30 0.19 0.35 0.32 0.22 0.38 0.05 -0.03 0.02 15 1 0.25 -0.15 0.36 -0.29 0.11 -0.31 -0.04 -0.01 0.03 16 1 0.25 0.14 0.35 0.29 0.11 0.31 -0.04 0.01 0.03 17 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0160 1193.3616 1223.2215 Red. masses -- 1.3487 1.0583 17.7471 Frc consts -- 1.0786 0.8880 15.6454 IR Inten -- 11.2416 1.5618 220.8468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8159 1304.7058 1314.1245 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4108 56.0269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 16 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7761 1381.9469 1449.3369 Red. masses -- 2.0054 1.9510 6.6486 Frc consts -- 2.1686 2.1953 8.2285 IR Inten -- 0.1101 1.9053 28.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 16 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4161 1640.6143 1652.0102 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1904 15.8592 IR Inten -- 73.3522 3.5654 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.07 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 17 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2771 2698.7219 2702.1220 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8926 4.6943 4.7116 IR Inten -- 0.4876 17.2245 90.0536 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 15 1 0.01 -0.02 0.00 -0.07 -0.36 -0.06 0.07 0.38 0.07 16 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0365 2748.4206 2753.7119 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4762 53.1526 58.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0175 2761.6569 2770.5891 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7404 4.8336 4.7839 IR Inten -- 421.0896 249.3911 21.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 0.02 -0.04 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 -0.11 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 0.23 -0.11 -0.25 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 16 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.007592573.982382756.74113 X 0.99977 0.00001 -0.02126 Y 0.00000 1.00000 0.00005 Z 0.02126 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00525 0.70115 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55386 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.95 215.70 237.92 (Kelvin) 327.49 347.32 413.89 526.89 590.22 636.66 646.40 699.73 803.36 1019.01 1049.47 1066.57 1169.75 1180.70 1236.66 1286.71 1358.97 1375.31 1376.43 1404.54 1418.12 1474.95 1509.47 1587.72 1676.20 1716.98 1759.94 1825.54 1877.18 1890.73 1949.22 1988.31 2085.27 2204.80 2360.48 2376.87 2488.04 3882.85 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188706D-43 -43.724214 -100.678723 Total V=0 0.613925D+17 16.788115 38.656064 Vib (Bot) 0.243670D-57 -57.613198 -132.659292 Vib (Bot) 1 0.279988D+01 0.447140 1.029578 Vib (Bot) 2 0.265088D+01 0.423390 0.974892 Vib (Bot) 3 0.209575D+01 0.321339 0.739911 Vib (Bot) 4 0.135255D+01 0.131153 0.301990 Vib (Bot) 5 0.122052D+01 0.086545 0.199276 Vib (Bot) 6 0.866189D+00 -0.062387 -0.143652 Vib (Bot) 7 0.811742D+00 -0.090582 -0.208572 Vib (Bot) 8 0.665620D+00 -0.176774 -0.407037 Vib (Bot) 9 0.498427D+00 -0.302398 -0.696298 Vib (Bot) 10 0.431211D+00 -0.365310 -0.841158 Vib (Bot) 11 0.389888D+00 -0.409061 -0.941897 Vib (Bot) 12 0.381929D+00 -0.418018 -0.962522 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072895 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277275 Vib (V=0) 0.792740D+03 2.899131 6.675495 Vib (V=0) 1 0.334418D+01 0.524289 1.207221 Vib (V=0) 2 0.319762D+01 0.504827 1.162408 Vib (V=0) 3 0.265457D+01 0.423994 0.976282 Vib (V=0) 4 0.194201D+01 0.288251 0.663722 Vib (V=0) 5 0.181896D+01 0.259824 0.598267 Vib (V=0) 6 0.150014D+01 0.176132 0.405560 Vib (V=0) 7 0.145338D+01 0.162378 0.373889 Vib (V=0) 8 0.133250D+01 0.124666 0.287054 Vib (V=0) 9 0.120600D+01 0.081346 0.187305 Vib (V=0) 10 0.116026D+01 0.064555 0.148644 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112918D+01 0.052764 0.121493 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904629D+06 5.956470 13.715280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000980 0.000006228 -0.000005135 2 6 0.000016926 -0.000010672 -0.000010493 3 6 -0.000004728 -0.000001005 0.000004169 4 6 0.000003066 -0.000004986 -0.000000483 5 6 0.000001602 0.000004906 -0.000000306 6 6 -0.000003178 0.000000180 0.000002377 7 6 -0.000001739 -0.000004688 -0.000000150 8 6 -0.000026250 0.000001974 -0.000006176 9 1 -0.000000491 -0.000000117 -0.000000990 10 1 -0.000000373 -0.000000170 -0.000000310 11 1 -0.000000081 0.000000139 0.000000046 12 1 -0.000000204 0.000000245 -0.000000091 13 1 -0.000001539 0.000001285 -0.000001068 14 1 0.000001097 -0.000002162 0.000003295 15 1 -0.000001312 0.000002272 0.000001633 16 1 0.000001368 0.000001433 0.000002963 17 16 0.000010160 0.000008488 0.000002486 18 8 0.000007315 -0.000000748 0.000000060 19 8 -0.000000660 -0.000002602 0.000008173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026250 RMS 0.000005629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015449 RMS 0.000002764 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 --- -0.04100 0.00609 0.00667 0.00731 0.00845 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10515 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42781 Eigenvalues --- 0.49750 0.52279 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D9 D22 1 -0.52913 -0.52907 -0.29149 0.29145 -0.24290 D12 R20 R19 A29 R5 1 0.24288 -0.11454 -0.11453 0.10808 0.09883 Angle between quadratic step and forces= 72.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012075 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 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59699 0.00000 0.00000 0.00004 0.00004 2.59703 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R15 4.47534 0.00000 0.00000 -0.00051 -0.00051 4.47484 R16 2.05206 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47450 0.00001 0.00000 0.00034 0.00034 4.47484 R19 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68526 R20 4.68522 0.00000 0.00000 0.00005 0.00005 4.68526 R21 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R22 2.69082 0.00001 0.00000 0.00002 0.00002 2.69085 A1 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00003 0.00003 2.09115 A6 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16689 A20 2.11525 0.00000 0.00000 -0.00005 -0.00005 2.11521 A21 1.59423 0.00000 0.00000 0.00017 0.00017 1.59440 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A23 1.97804 0.00000 0.00000 -0.00016 -0.00016 1.97789 A24 2.16684 0.00000 0.00000 0.00006 0.00006 2.16689 A25 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 1.59440 0.00001 0.00000 0.00000 0.00000 1.59440 A27 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97788 0.00000 0.00000 0.00000 0.00000 1.97789 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18653 0.00000 0.00000 0.00009 0.00009 1.18662 A31 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A32 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86932 0.00000 0.00000 0.00008 0.00008 1.86940 A35 1.98247 0.00000 0.00000 -0.00006 -0.00006 1.98242 A36 0.91235 0.00000 0.00000 0.00008 0.00008 0.91243 A37 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A38 2.43121 0.00000 0.00000 0.00004 0.00004 2.43125 A39 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A40 2.43133 0.00000 0.00000 -0.00008 -0.00008 2.43125 A41 2.24427 0.00000 0.00000 -0.00008 -0.00008 2.24419 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.96254 0.00000 0.00000 0.00010 0.00010 -2.96244 D3 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02532 0.00000 0.00000 -0.00002 -0.00002 -0.02534 D6 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13341 D7 -2.98492 0.00000 0.00000 0.00009 0.00009 -2.98483 D8 0.17383 0.00000 0.00000 0.00009 0.00009 0.17392 D9 0.64254 0.00000 0.00000 0.00037 0.00037 0.64290 D10 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D11 -0.79321 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D12 -2.68434 0.00000 0.00000 0.00026 0.00026 -2.68408 D13 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D14 2.16309 0.00000 0.00000 -0.00011 -0.00011 2.16298 D15 0.02540 0.00000 0.00000 -0.00005 -0.00005 0.02534 D16 -3.13333 0.00000 0.00000 -0.00007 -0.00007 -3.13341 D17 2.98492 0.00000 0.00000 -0.00009 -0.00009 2.98483 D18 -0.17380 0.00000 0.00000 -0.00011 -0.00011 -0.17392 D19 -0.64288 0.00000 0.00000 -0.00002 -0.00002 -0.64290 D20 2.86175 0.00000 0.00000 -0.00017 -0.00017 2.86157 D21 0.79340 0.00000 0.00000 -0.00018 -0.00018 0.79322 D22 2.68406 0.00000 0.00000 0.00002 0.00002 2.68408 D23 -0.09450 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D24 -2.16284 0.00000 0.00000 -0.00014 -0.00014 -2.16298 D25 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13344 0.00000 0.00000 0.00004 0.00004 3.13348 D28 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13670 D31 3.13666 0.00000 0.00000 0.00003 0.00003 3.13670 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.02602 0.00000 0.00000 -0.00001 -0.00001 0.02600 D34 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87982 0.00000 0.00000 -0.00008 -0.00008 0.87973 D38 1.34690 0.00000 0.00000 -0.00010 -0.00010 1.34680 D39 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D40 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06243 0.00000 0.00000 -0.00010 -0.00010 3.06233 D42 -2.75368 0.00000 0.00000 -0.00011 -0.00011 -2.75379 D43 -1.41905 0.00000 0.00000 -0.00002 -0.00002 -1.41907 D44 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D45 -0.87982 0.00000 0.00000 0.00009 0.00009 -0.87973 D46 -1.34687 0.00000 0.00000 0.00008 0.00008 -1.34680 D47 -2.68155 0.00000 0.00000 0.00003 0.00003 -2.68151 D48 1.02162 0.00000 0.00000 0.00013 0.00013 1.02176 D49 -3.06243 0.00000 0.00000 0.00010 0.00010 -3.06233 D50 2.75371 0.00000 0.00000 0.00008 0.00008 2.75379 D51 1.41903 0.00000 0.00000 0.00004 0.00004 1.41907 D52 -1.16098 0.00000 0.00000 0.00014 0.00014 -1.16084 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.437627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3682 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3678 -DE/DX = 0.0 ! ! R19 R(13,17) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9767 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8156 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9783 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8124 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4119 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.143 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1564 -DE/DX = 0.0 ! ! A20 A(1,7,15) 121.1951 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3428 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7787 -DE/DX = 0.0 ! ! A23 A(15,7,17) 113.3336 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1505 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1929 -DE/DX = 0.0 ! ! A26 A(2,8,17) 91.3525 -DE/DX = 0.0 ! ! A27 A(14,8,16) 111.7797 -DE/DX = 0.0 ! ! A28 A(16,8,17) 113.3242 -DE/DX = 0.0 ! ! A29 A(7,17,8) 73.2798 -DE/DX = 0.0 ! ! A30 A(7,17,14) 67.983 -DE/DX = 0.0 ! ! A31 A(7,17,18) 107.105 -DE/DX = 0.0 ! ! A32 A(7,17,19) 113.5829 -DE/DX = 0.0 ! ! A33 A(8,17,13) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1041 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.5874 -DE/DX = 0.0 ! ! A36 A(13,17,14) 52.2737 -DE/DX = 0.0 ! ! A37 A(13,17,18) 84.4306 -DE/DX = 0.0 ! ! A38 A(13,17,19) 139.2982 -DE/DX = 0.0 ! ! A39 A(14,17,18) 84.4299 -DE/DX = 0.0 ! ! A40 A(14,17,19) 139.3052 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5871 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7383 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4508 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5319 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0231 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9596 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8147 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -163.9606 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4478 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8015 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 5.4231 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.936 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4552 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5266 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0235 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9583 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8344 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.966 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4586 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7853 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4143 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9217 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4908 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5331 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1742 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7198 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7174 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0014 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4906 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5344 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8016 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4097 -DE/DX = 0.0 ! ! D38 D(1,7,17,14) 77.1714 -DE/DX = 0.0 ! ! D39 D(1,7,17,18) 153.6397 -DE/DX = 0.0 ! ! D40 D(1,7,17,19) -58.5409 -DE/DX = 0.0 ! ! D41 D(15,7,17,8) 175.4642 -DE/DX = 0.0 ! ! D42 D(15,7,17,14) -157.7741 -DE/DX = 0.0 ! ! D43 D(15,7,17,18) -81.3058 -DE/DX = 0.0 ! ! D44 D(15,7,17,19) 66.5136 -DE/DX = 0.0 ! ! D45 D(2,8,17,7) -50.4102 -DE/DX = 0.0 ! ! D46 D(2,8,17,13) -77.1702 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6414 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5347 -DE/DX = 0.0 ! ! D49 D(16,8,17,7) -175.4643 -DE/DX = 0.0 ! ! D50 D(16,8,17,13) 157.7757 -DE/DX = 0.0 ! ! D51 D(16,8,17,18) 81.3045 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:14:39 2018.