Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039100/Gau-71723.inp" -scrdir="/home/scan-user-1/run/10039100/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 71724. 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: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.371439.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -2.84042 -0.75697 0.42736 C -1.7817 -1.41758 -0.09965 C -0.64629 -0.70246 -0.66881 C -0.66409 0.75812 -0.62549 C -1.81966 1.4088 -0.01827 C -2.85985 0.691 0.46871 H 0.63076 -2.41865 -0.84085 H -3.69951 -1.28778 0.83648 H -1.74913 -2.50658 -0.13107 C 0.50279 -1.35974 -1.03603 C 0.46333 1.46709 -0.95365 H -1.81663 2.49829 0.01173 H -3.73281 1.17422 0.90648 H 0.56577 2.51434 -0.69399 S 2.02371 0.09895 0.30534 O 3.33789 0.12586 -0.24638 O 1.63218 0.03276 1.67264 H 1.17429 1.17007 -1.71786 H 1.18772 -1.00618 -1.80194 Add virtual bond connecting atoms S15 and C10 Dist= 4.72D+00. Add virtual bond connecting atoms S15 and C11 Dist= 4.59D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.61D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.77D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4576 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4613 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3738 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3716 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3544 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.498 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.4273 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4255 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4417 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.5221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.598 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6498 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7517 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4308 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4544 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1077 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9893 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4134 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.7567 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8965 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.9675 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3462 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4477 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0777 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4673 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6073 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7418 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6503 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1869 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 94.9534 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.0538 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.6865 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.7303 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3197 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 96.4858 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.4367 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 111.0763 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7927 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 70.0756 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 111.376 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 108.7288 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 66.3862 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 112.4111 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 110.3361 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 66.4541 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.7594 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 89.5264 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 89.4544 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 136.0907 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 133.6985 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.0187 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.536 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8117 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1856 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7548 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7031 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0227 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5296 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0034 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4313 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9575 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7922 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.8226 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.138 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -4.9399 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -126.5287 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7258 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 164.3512 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 42.7624 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.9831 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2834 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6828 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0983 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.8679 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -164.1884 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -44.6612 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 35.0552 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4187 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 124.9459 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -155.3378 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4202 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8648 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5884 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1266 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -46.9553 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -154.029 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 58.5559 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -74.4456 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -174.2279 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) 78.6984 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) -68.7167 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 158.2818 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 47.1486 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) 152.806 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) -56.142 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 73.8138 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 174.3402 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -80.0025 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) 71.0495 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -158.9947 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 -2.840422 -0.756968 0.427363 2 6 0 -1.781703 -1.417579 -0.099651 3 6 0 -0.646289 -0.702459 -0.668813 4 6 0 -0.664091 0.758116 -0.625490 5 6 0 -1.819656 1.408801 -0.018274 6 6 0 -2.859854 0.690996 0.468711 7 1 0 0.630757 -2.418647 -0.840849 8 1 0 -3.699505 -1.287778 0.836475 9 1 0 -1.749130 -2.506577 -0.131073 10 6 0 0.502789 -1.359739 -1.036034 11 6 0 0.463327 1.467092 -0.953653 12 1 0 -1.816629 2.498285 0.011726 13 1 0 -3.732808 1.174222 0.906483 14 1 0 0.565767 2.514336 -0.693994 15 16 0 2.023712 0.098948 0.305335 16 8 0 3.337886 0.125863 -0.246380 17 8 0 1.632180 0.032760 1.672640 18 1 0 1.174292 1.170074 -1.717860 19 1 0 1.187723 -1.006176 -1.801938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354635 0.000000 3 C 2.453323 1.457569 0.000000 4 C 2.853138 2.501842 1.461326 0.000000 5 C 2.435387 2.827806 2.501482 1.458572 0.000000 6 C 1.448685 2.435474 2.852288 2.454212 1.354404 7 H 4.051990 2.715046 2.146100 3.437271 4.618497 8 H 1.089567 2.138024 3.454073 3.941670 3.396464 9 H 2.136329 1.089938 2.181803 3.475626 3.917637 10 C 3.698908 2.469628 1.373772 2.452645 3.754251 11 C 4.215259 3.753772 2.453433 1.371645 2.467862 12 H 3.437670 3.917603 3.475283 2.182333 1.089901 13 H 2.180689 3.396550 3.940823 3.455012 2.137838 14 H 4.853967 4.617772 3.437657 2.145123 2.714599 15 S 4.940373 4.116437 2.952986 2.919798 4.073318 16 O 6.277325 5.349200 4.091237 4.069311 5.319605 17 O 4.709411 4.110851 3.348787 3.328724 4.082628 18 H 4.943015 4.248818 2.814497 2.177759 3.450986 19 H 4.610622 3.447394 2.177112 2.815310 4.249459 6 7 8 9 10 6 C 0.000000 7 H 4.854811 0.000000 8 H 2.180782 4.779482 0.000000 9 H 3.437720 2.485030 2.495112 0.000000 10 C 4.216295 1.084324 4.601168 2.684275 0.000000 11 C 3.697158 3.890980 5.303116 4.621866 2.828306 12 H 2.136223 5.558129 4.308098 5.007354 4.621888 13 H 1.089587 5.916298 2.463220 4.308107 5.304207 14 H 4.051090 4.935596 5.915315 5.557445 3.889655 15 S 4.922035 3.097152 5.912726 4.605817 2.498049 16 O 6.264400 3.762509 7.259189 5.728942 3.296717 17 O 4.696923 3.651010 5.556065 4.597268 3.248306 18 H 4.613561 3.734099 6.026571 4.958029 2.704766 19 H 4.941571 1.796936 5.561072 3.697039 1.086623 11 12 13 14 15 11 C 0.000000 12 H 2.682073 0.000000 13 H 4.599286 2.495090 0.000000 14 H 1.083807 2.484775 4.778617 0.000000 15 S 2.427276 4.537757 5.886860 2.993052 0.000000 16 O 3.249957 5.680143 7.240364 3.686435 1.425541 17 O 3.212622 4.553211 5.538324 3.591157 1.423798 18 H 1.085220 3.701516 5.564784 1.796008 2.441750 19 H 2.713188 4.959512 6.025056 3.742776 2.522058 16 17 18 19 16 O 0.000000 17 O 2.569190 0.000000 18 H 2.817227 3.605362 0.000000 19 H 2.885217 3.653714 2.177915 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 2.940356 0.690859 0.480731 2 6 0 1.899411 1.406827 -0.008001 3 6 0 0.742932 0.753679 -0.608386 4 6 0 0.719671 -0.707133 -0.639348 5 6 0 1.857896 -1.419986 -0.070384 6 6 0 2.919075 -0.757309 0.448431 7 1 0 -0.485654 2.511507 -0.688168 8 1 0 3.815036 1.175891 0.912973 9 1 0 1.897464 2.496498 0.016036 10 6 0 -0.388046 1.460727 -0.937356 11 6 0 -0.428063 -1.366629 -0.998764 12 1 0 1.824240 -2.509072 -0.095730 13 1 0 3.779114 -1.286448 0.857756 14 1 0 -0.559350 -2.422442 -0.792223 15 16 0 -1.946246 -0.021105 0.334035 16 8 0 -3.261977 0.016913 -0.213297 17 8 0 -1.549722 -0.035544 1.701427 18 1 0 -1.132208 -1.011321 -1.744176 19 1 0 -1.084508 1.165910 -1.717595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0380991 0.6543322 0.6103836 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.556466777818 1.305533563210 0.908450123664 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 3.589366256717 2.658518190390 -0.015120527239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.403938042648 1.424247521202 -1.149682794192 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.359982007217 -1.336288218081 -1.208191994346 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 3.510914258944 -2.683384113350 -0.133006763229 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 5.516252375995 -1.431107541048 0.847411787280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.917752191723 4.746059523890 -1.300449013770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.209372639718 2.222112643366 1.725269709662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.585686709099 4.717698408424 0.030303093254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.733300226641 2.760374261143 -1.771345685882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.808921229655 -2.582555278250 -1.887391294750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.447314134179 -4.741459364567 -0.180903024893 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 7.141489686810 -2.431034269647 1.620923110073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.057018012060 -4.577752829858 -1.497085365659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.677871493441 -0.039882263802 0.631233987349 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -6.164243835473 0.031960423526 -0.403073479950 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.928550063511 -0.067169037399 3.215230796546 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.139563560914 -1.911119133317 -3.296014460195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.049423896430 2.203249842240 -3.245783486653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6022022065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.528818040289E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-08 -V/T= 1.0002 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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.42D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.24D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.61D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.65D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.42D-08 Max=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.58D-09 Max=3.74D-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 -- -1.17901 -1.10792 -1.09269 -1.02837 -0.99622 Alpha occ. eigenvalues -- -0.90875 -0.85720 -0.78127 -0.73606 -0.73140 Alpha occ. eigenvalues -- -0.64052 -0.61837 -0.60080 -0.55174 -0.54969 Alpha occ. eigenvalues -- -0.54083 -0.53695 -0.53309 -0.51932 -0.51166 Alpha occ. eigenvalues -- -0.48323 -0.46614 -0.44263 -0.43446 -0.43150 Alpha occ. eigenvalues -- -0.41243 -0.39928 -0.33470 -0.32668 Alpha virt. eigenvalues -- -0.05324 -0.01654 0.01744 0.02628 0.04333 Alpha virt. eigenvalues -- 0.08208 0.10003 0.13135 0.13458 0.14809 Alpha virt. eigenvalues -- 0.15924 0.17168 0.17843 0.18399 0.19772 Alpha virt. eigenvalues -- 0.19818 0.20386 0.20463 0.20993 0.21418 Alpha virt. eigenvalues -- 0.21519 0.21543 0.22193 0.28873 0.29479 Alpha virt. eigenvalues -- 0.30103 0.30391 0.33874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17901 -1.10792 -1.09269 -1.02837 -0.99622 1 1 C 1S 0.00450 0.30440 -0.06987 0.38347 -0.16770 2 1PX -0.00327 -0.10054 0.02029 -0.03511 0.07588 3 1PY -0.00085 -0.04351 0.00996 -0.06100 -0.12658 4 1PZ -0.00130 -0.04928 0.01038 -0.01919 0.03457 5 2 C 1S 0.01026 0.33004 -0.06874 0.16732 -0.38551 6 1PX -0.00605 -0.01515 -0.00228 0.15311 0.03989 7 1PY -0.00403 -0.11739 0.02382 -0.06295 0.00205 8 1PZ -0.00182 -0.00933 0.00081 0.06942 0.01912 9 3 C 1S 0.03785 0.40464 -0.06980 -0.26184 -0.30988 10 1PX -0.01738 0.03418 -0.01299 0.17988 -0.00303 11 1PY -0.00652 -0.06077 0.00841 0.03009 -0.20037 12 1PZ 0.00157 0.03243 -0.00141 0.06648 -0.02231 13 4 C 1S 0.03937 0.40741 -0.06953 -0.27851 0.28864 14 1PX -0.01839 0.03499 -0.01312 0.18206 0.00416 15 1PY 0.00593 0.05638 -0.00806 -0.02722 -0.20551 16 1PZ 0.00194 0.03469 -0.00124 0.06518 0.01629 17 5 C 1S 0.01076 0.33171 -0.06835 0.15274 0.39000 18 1PX -0.00634 -0.01236 -0.00311 0.15825 -0.02979 19 1PY 0.00424 0.11792 -0.02368 0.05519 0.00499 20 1PZ -0.00173 -0.00430 -0.00023 0.07347 -0.01402 21 6 C 1S 0.00454 0.30477 -0.06972 0.37805 0.18742 22 1PX -0.00332 -0.09953 0.01991 -0.03050 -0.07944 23 1PY 0.00096 0.04829 -0.01110 0.06652 -0.11927 24 1PZ -0.00128 -0.04734 0.00988 -0.01503 -0.03995 25 7 H 1S 0.01560 0.06196 -0.01316 -0.10407 -0.13943 26 8 H 1S 0.00072 0.08678 -0.02092 0.14434 -0.06775 27 9 H 1S 0.00350 0.10034 -0.02105 0.04440 -0.17622 28 10 C 1S 0.04517 0.18953 -0.03961 -0.31204 -0.30258 29 1PX -0.00891 0.08528 -0.00742 -0.05687 -0.10315 30 1PY -0.01884 -0.06449 0.01078 0.08143 0.00297 31 1PZ 0.01122 0.02689 0.00522 -0.00487 -0.03305 32 11 C 1S 0.04997 0.19435 -0.04157 -0.33479 0.28770 33 1PX -0.01048 0.08780 -0.00613 -0.06243 0.09719 34 1PY 0.01912 0.06120 -0.01095 -0.08010 -0.00649 35 1PZ 0.01370 0.03081 0.00590 -0.01123 0.03329 36 12 H 1S 0.00380 0.10126 -0.02093 0.03759 0.17758 37 13 H 1S 0.00073 0.08689 -0.02087 0.14228 0.07597 38 14 H 1S 0.01804 0.06398 -0.01391 -0.11428 0.13522 39 15 S 1S 0.63136 -0.01263 -0.00336 -0.02447 0.00163 40 1PX -0.16230 0.11280 0.30475 -0.07172 0.00162 41 1PY 0.00306 -0.00273 -0.00935 0.00240 -0.03640 42 1PZ 0.14954 0.03173 0.35971 0.06999 -0.00238 43 1D 0 0.04133 0.01057 0.07613 0.00572 0.00005 44 1D+1 0.07559 -0.01060 -0.00901 0.01171 -0.00037 45 1D-1 -0.00236 0.00035 -0.00010 -0.00064 0.00231 46 1D+2 0.05340 -0.01186 -0.04341 0.00354 0.00001 47 1D-2 -0.00322 0.00060 0.00239 0.00003 -0.00321 48 16 O 1S 0.43889 -0.15574 -0.57030 0.04941 -0.00141 49 1PX 0.22838 -0.04667 -0.17556 0.00019 0.00003 50 1PY -0.00700 0.00152 0.00516 0.00002 -0.00850 51 1PZ 0.12559 -0.02513 -0.04329 0.02225 -0.00067 52 17 O 1S 0.44733 0.06796 0.58281 0.06851 -0.00131 53 1PX -0.10032 0.01081 -0.02925 -0.02269 0.00039 54 1PY 0.00309 -0.00009 0.00109 0.00066 -0.00889 55 1PZ -0.24345 -0.02438 -0.17959 -0.00678 -0.00023 56 18 H 1S 0.03223 0.06752 -0.02974 -0.15082 0.08749 57 19 H 1S 0.02880 0.06616 -0.02692 -0.14226 -0.09404 6 7 8 9 10 O O O O O Eigenvalues -- -0.90875 -0.85720 -0.78127 -0.73606 -0.73140 1 1 C 1S 0.28783 0.28381 -0.10601 0.23989 0.05626 2 1PX -0.05713 0.15369 -0.10837 0.08552 -0.02106 3 1PY 0.18374 -0.12514 0.20578 0.13400 0.06958 4 1PZ -0.02557 0.07445 -0.04692 0.04362 -0.00618 5 2 C 1S 0.27119 -0.19188 0.29316 -0.12820 -0.02165 6 1PX 0.17482 0.14031 0.01944 0.24321 0.09547 7 1PY -0.01711 0.01416 0.19810 -0.00494 -0.02852 8 1PZ 0.08070 0.07488 0.01740 0.11952 0.05284 9 3 C 1S -0.14856 -0.18183 -0.20461 -0.19350 -0.08293 10 1PX 0.15308 -0.21730 0.04651 -0.14504 -0.01570 11 1PY -0.09268 0.08020 0.30824 -0.08693 -0.09285 12 1PZ 0.05593 -0.08518 0.04260 -0.07948 0.01708 13 4 C 1S 0.13039 -0.19618 -0.21323 0.19815 0.05623 14 1PX -0.16114 -0.21410 0.03598 0.10820 0.08450 15 1PY -0.09144 -0.06053 -0.30622 -0.14396 0.00839 16 1PZ -0.06079 -0.08550 0.02899 0.03811 0.06748 17 5 C 1S -0.27646 -0.18515 0.29116 0.11266 0.07224 18 1PX -0.16566 0.15255 0.02096 -0.24556 -0.08320 19 1PY -0.00960 -0.02096 -0.19950 -0.01748 0.01913 20 1PZ -0.07609 0.08017 0.01234 -0.12493 -0.03535 21 6 C 1S -0.27083 0.29837 -0.09955 -0.21656 -0.11196 22 1PX 0.06779 0.15563 -0.11344 -0.04304 -0.07211 23 1PY 0.18530 0.10776 -0.20437 0.14601 0.03597 24 1PZ 0.03639 0.07887 -0.05548 -0.02053 -0.03206 25 7 H 1S -0.16363 0.14193 0.17574 0.17405 0.00249 26 8 H 1S 0.14266 0.18327 -0.05652 0.19735 0.03217 27 9 H 1S 0.11177 -0.07490 0.25117 -0.05919 -0.02743 28 10 C 1S -0.35996 0.29652 0.16284 0.26536 0.01474 29 1PX -0.03965 -0.09836 -0.05816 -0.16124 -0.12377 30 1PY -0.00116 0.01288 0.17029 0.08806 -0.02053 31 1PZ -0.00224 -0.05225 -0.00679 -0.09241 -0.00515 32 11 C 1S 0.36600 0.28020 0.16439 -0.19642 -0.16523 33 1PX 0.03027 -0.10934 -0.07085 0.21209 0.00604 34 1PY -0.00490 -0.00732 -0.17082 0.03954 0.07246 35 1PZ 0.00184 -0.05229 -0.01482 0.07138 0.06274 36 12 H 1S -0.11367 -0.07265 0.25045 0.06825 0.02220 37 13 H 1S -0.13334 0.19137 -0.05195 -0.16632 -0.10394 38 14 H 1S 0.16814 0.13494 0.17868 -0.12521 -0.11385 39 15 S 1S 0.00662 0.09197 0.02713 -0.17781 0.47721 40 1PX 0.00602 0.07585 0.00653 -0.02530 0.05605 41 1PY -0.05710 -0.00172 -0.00452 0.07987 0.02733 42 1PZ -0.00669 -0.06892 -0.01208 0.02659 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0.83615 26 8 H 1S 0.84983 27 9 H 1S 0.84340 28 10 C 1S 1.13421 29 1PX 1.05990 30 1PY 1.13113 31 1PZ 1.09008 32 11 C 1S 1.13253 33 1PX 1.05560 34 1PY 1.13428 35 1PZ 1.08610 36 12 H 1S 0.84422 37 13 H 1S 0.84952 38 14 H 1S 0.83649 39 15 S 1S 1.83952 40 1PX 0.82630 41 1PY 0.75252 42 1PZ 0.81711 43 1D 0 0.10885 44 1D+1 0.21047 45 1D-1 0.05272 46 1D+2 0.06985 47 1D-2 0.04481 48 16 O 1S 1.87502 49 1PX 1.51597 50 1PY 1.62195 51 1PZ 1.63446 52 17 O 1S 1.87476 53 1PX 1.65717 54 1PY 1.61350 55 1PZ 1.48006 56 18 H 1S 0.82742 57 19 H 1S 0.82817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.928681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939011 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172272 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126667 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.415323 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.408517 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844224 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836494 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.722147 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.647406 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.625490 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827420 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828175 Mulliken charges: 1 1 C -0.122544 2 C -0.176739 3 C 0.071319 4 C 0.060989 5 C -0.172272 6 C -0.126667 7 H 0.163854 8 H 0.150174 9 H 0.156598 10 C -0.415323 11 C -0.408517 12 H 0.155776 13 H 0.150484 14 H 0.163506 15 S 1.277853 16 O -0.647406 17 O -0.625490 18 H 0.172580 19 H 0.171825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027630 2 C -0.020141 3 C 0.071319 4 C 0.060989 5 C -0.016497 6 C 0.023817 10 C -0.079644 11 C -0.072431 15 S 1.277853 16 O -0.647406 17 O -0.625490 APT charges: 1 1 C -0.122544 2 C -0.176739 3 C 0.071319 4 C 0.060989 5 C -0.172272 6 C -0.126667 7 H 0.163854 8 H 0.150174 9 H 0.156598 10 C -0.415323 11 C -0.408517 12 H 0.155776 13 H 0.150484 14 H 0.163506 15 S 1.277853 16 O -0.647406 17 O -0.625490 18 H 0.172580 19 H 0.171825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027630 2 C -0.020141 3 C 0.071319 4 C 0.060989 5 C -0.016497 6 C 0.023817 10 C -0.079644 11 C -0.072431 15 S 1.277853 16 O -0.647406 17 O -0.625490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3520 Y= -0.0918 Z= -1.9143 Tot= 3.8612 N-N= 3.346022022065D+02 E-N=-5.974227226530D+02 KE=-3.426526976285D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179014 -0.903978 2 O -1.107925 -1.098448 3 O -1.092693 -0.872255 4 O -1.028371 -1.024139 5 O -0.996223 -1.001601 6 O -0.908747 -0.908882 7 O -0.857200 -0.859339 8 O -0.781265 -0.775827 9 O -0.736061 -0.720875 10 O -0.731399 -0.618684 11 O -0.640516 -0.623180 12 O -0.618367 -0.575576 13 O -0.600796 -0.606236 14 O -0.551740 -0.401855 15 O -0.549690 -0.457853 16 O -0.540833 -0.428284 17 O -0.536954 -0.514662 18 O -0.533087 -0.424319 19 O -0.519325 -0.531475 20 O -0.511658 -0.485620 21 O -0.483235 -0.446857 22 O -0.466141 -0.448037 23 O -0.442635 -0.438512 24 O -0.434457 -0.267644 25 O -0.431496 -0.268060 26 O -0.412432 -0.387167 27 O -0.399276 -0.407052 28 O -0.334704 -0.288529 29 O -0.326678 -0.347691 30 V -0.053244 -0.300930 31 V -0.016539 -0.159141 32 V 0.017438 -0.253399 33 V 0.026276 -0.244034 34 V 0.043328 -0.105278 35 V 0.082083 -0.238463 36 V 0.100032 -0.034781 37 V 0.131352 -0.213393 38 V 0.134585 -0.207282 39 V 0.148094 -0.227569 40 V 0.159235 -0.195474 41 V 0.171681 -0.215117 42 V 0.178429 -0.199763 43 V 0.183993 -0.208039 44 V 0.197721 -0.220133 45 V 0.198185 -0.235617 46 V 0.203861 -0.240499 47 V 0.204632 -0.240919 48 V 0.209930 -0.265485 49 V 0.214184 -0.219647 50 V 0.215193 -0.230861 51 V 0.215427 -0.230519 52 V 0.221931 -0.235755 53 V 0.288732 -0.066704 54 V 0.294791 -0.121650 55 V 0.301033 -0.090992 56 V 0.303909 -0.104312 57 V 0.338740 -0.034867 Total kinetic energy from orbitals=-3.426526976285D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.761 -1.219 79.340 32.761 0.055 54.115 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 0.001694431 -0.003250128 -0.000862954 2 6 -0.003526011 -0.000445606 0.002699305 3 6 0.016402433 -0.007265037 -0.000869562 4 6 0.011273473 0.006885631 -0.000528182 5 6 -0.002805691 0.000124607 0.002142676 6 6 0.001376787 0.003212543 -0.000562867 7 1 0.000301352 0.000997005 0.000536518 8 1 -0.000040138 -0.000006773 -0.000063290 9 1 -0.000002822 -0.000039408 -0.000037823 10 6 -0.012606337 -0.001258265 -0.007323336 11 6 -0.008934903 0.002897240 -0.005230905 12 1 -0.000026308 0.000033537 -0.000002112 13 1 -0.000021547 0.000007119 -0.000064868 14 1 -0.000440657 -0.000010939 -0.000235072 15 16 0.000410968 -0.003543763 0.008662026 16 8 -0.003553856 0.000481954 -0.001383579 17 8 0.000426539 0.000555851 -0.001488192 18 1 -0.000584666 -0.000451605 0.000387329 19 1 0.000656953 0.001076036 0.004224890 ------------------------------------------------------------------- Cartesian Forces: Max 0.016402433 RMS 0.004216097 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012010390 RMS 0.002085062 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 --- -0.02004 0.00339 0.00436 0.00563 0.00632 Eigenvalues --- 0.00812 0.01035 0.01208 0.01217 0.01391 Eigenvalues --- 0.01590 0.01844 0.01880 0.02221 0.02311 Eigenvalues --- 0.02486 0.02871 0.02958 0.03021 0.03351 Eigenvalues --- 0.03670 0.04111 0.06351 0.07840 0.09028 Eigenvalues --- 0.10367 0.10909 0.11030 0.11056 0.11363 Eigenvalues --- 0.14788 0.14899 0.15868 0.22845 0.23527 Eigenvalues --- 0.26029 0.26182 0.26947 0.27051 0.27528 Eigenvalues --- 0.27980 0.31485 0.37284 0.38908 0.42773 Eigenvalues --- 0.49840 0.52720 0.56196 0.60214 0.63814 Eigenvalues --- 0.70486 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D22 D32 1 -0.57613 -0.54465 0.26488 -0.26181 0.21773 D19 A29 R22 D46 A32 1 -0.21689 0.12456 -0.09263 0.08179 0.07981 RFO step: Lambda0=1.327347370D-03 Lambda=-4.52212744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.05704886 RMS(Int)= 0.00246702 Iteration 2 RMS(Cart)= 0.00202623 RMS(Int)= 0.00070123 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00070123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55989 -0.00189 0.00000 -0.00091 -0.00091 2.55898 R2 2.73762 0.00259 0.00000 0.00056 0.00065 2.73827 R3 2.05898 0.00001 0.00000 0.00003 0.00003 2.05902 R4 2.75441 0.00279 0.00000 0.00226 0.00218 2.75659 R5 2.05968 0.00004 0.00000 0.00004 0.00004 2.05972 R6 2.76151 0.00653 0.00000 0.00107 0.00054 2.76205 R7 2.59605 -0.01201 0.00000 -0.00380 -0.00451 2.59154 R8 2.75630 0.00206 0.00000 0.00024 0.00024 2.75654 R9 2.59203 -0.00921 0.00000 -0.00011 0.00016 2.59219 R10 2.55945 -0.00169 0.00000 -0.00052 -0.00043 2.55902 R11 2.05961 0.00003 0.00000 0.00008 0.00008 2.05969 R12 2.05902 -0.00001 0.00000 -0.00007 -0.00007 2.05895 R13 2.04908 -0.00084 0.00000 -0.00070 -0.00070 2.04838 R14 4.72063 -0.00041 0.00000 -0.17774 -0.17764 4.54299 R15 2.05342 -0.00243 0.00000 -0.00224 -0.00208 2.05134 R16 2.04810 -0.00011 0.00000 0.00036 0.00036 2.04846 R17 4.58689 0.00065 0.00000 -0.08277 -0.08225 4.50464 R18 2.05077 -0.00150 0.00000 -0.00026 0.00053 2.05130 R19 2.69388 -0.00273 0.00000 -0.00050 -0.00050 2.69338 R20 2.69059 -0.00157 0.00000 0.00040 0.00040 2.69099 R21 4.61424 0.00351 0.00000 0.06575 0.06510 4.67934 R22 4.76600 0.00075 0.00000 -0.03029 -0.03014 4.73586 A1 2.10483 0.00078 0.00000 0.00014 0.00009 2.10493 A2 2.12319 -0.00040 0.00000 0.00003 0.00005 2.12324 A3 2.05515 -0.00039 0.00000 -0.00017 -0.00014 2.05501 A4 2.11937 0.00029 0.00000 0.00086 0.00064 2.12001 A5 2.11978 -0.00014 0.00000 -0.00025 -0.00014 2.11964 A6 2.04392 -0.00015 0.00000 -0.00061 -0.00051 2.04341 A7 2.05930 -0.00130 0.00000 -0.00176 -0.00137 2.05793 A8 2.11906 -0.00160 0.00000 -0.00326 -0.00240 2.11667 A9 2.09015 0.00304 0.00000 0.00603 0.00471 2.09486 A10 2.05768 -0.00065 0.00000 0.00068 0.00057 2.05825 A11 2.09383 0.00178 0.00000 0.00072 0.00035 2.09418 A12 2.11789 -0.00102 0.00000 -0.00141 -0.00097 2.11692 A13 2.11966 0.00017 0.00000 0.00035 0.00029 2.11995 A14 2.04339 -0.00006 0.00000 -0.00005 -0.00003 2.04337 A15 2.12000 -0.00011 0.00000 -0.00029 -0.00026 2.11975 A16 2.10499 0.00072 0.00000 -0.00025 -0.00021 2.10478 A17 2.05498 -0.00035 0.00000 0.00008 0.00006 2.05505 A18 2.12320 -0.00037 0.00000 0.00017 0.00015 2.12335 A19 2.11511 0.00165 0.00000 0.00229 0.00152 2.11663 A20 1.65725 -0.00489 0.00000 -0.06588 -0.06786 1.58939 A21 2.16515 -0.00056 0.00000 0.00254 0.00341 2.16856 A22 1.98420 0.00053 0.00000 -0.00457 -0.00434 1.97986 A23 1.95006 0.00023 0.00000 0.00094 0.00080 1.95086 A24 2.11743 0.00159 0.00000 0.00034 0.00052 2.11795 A25 1.68399 -0.00539 0.00000 -0.08480 -0.08584 1.59815 A26 2.17183 -0.00163 0.00000 -0.00296 -0.00235 2.16948 A27 1.93865 0.00160 0.00000 0.03347 0.03363 1.97228 A28 1.95115 0.00077 0.00000 0.00106 0.00025 1.95140 A29 1.22305 0.00176 0.00000 0.04344 0.04353 1.26658 A30 1.94388 -0.00165 0.00000 -0.05734 -0.05791 1.88596 A31 1.89768 0.00068 0.00000 0.06354 0.06312 1.96079 A32 1.15866 0.00085 0.00000 0.02011 0.01853 1.17719 A33 1.96194 -0.00219 0.00000 -0.07176 -0.07257 1.88937 A34 1.92573 0.00047 0.00000 0.04541 0.04413 1.96986 A35 1.15984 0.00114 0.00000 0.01847 0.01736 1.17721 A36 2.24728 0.00116 0.00000 0.00011 0.00032 2.24759 A37 1.56253 -0.00145 0.00000 -0.06825 -0.06753 1.49500 A38 1.56127 -0.00120 0.00000 -0.06446 -0.06401 1.49727 A39 2.37523 -0.00008 0.00000 0.04577 0.04334 2.41857 A40 2.33348 0.00014 0.00000 0.07218 0.07083 2.40431 A41 0.90790 0.00099 0.00000 0.00027 -0.00102 0.90688 D1 -0.02560 0.00027 0.00000 0.00047 0.00034 -0.02526 D2 3.13349 0.00035 0.00000 0.00085 0.00067 3.13416 D3 3.12085 0.00002 0.00000 0.00010 0.00009 3.12094 D4 -0.00324 0.00010 0.00000 0.00048 0.00041 -0.00283 D5 -0.00051 0.00000 0.00000 -0.00031 -0.00027 -0.00078 D6 -3.13731 -0.00023 0.00000 -0.00044 -0.00035 -3.13766 D7 3.13641 0.00024 0.00000 0.00004 -0.00003 3.13638 D8 -0.00040 0.00002 0.00000 -0.00009 -0.00010 -0.00050 D9 0.02670 -0.00031 0.00000 -0.00004 0.00003 0.02673 D10 2.98457 0.00089 0.00000 0.00686 0.00642 2.99100 D11 -3.13167 -0.00039 0.00000 -0.00040 -0.00028 -3.13194 D12 -0.17379 0.00081 0.00000 0.00650 0.00612 -0.16767 D13 -0.00294 0.00004 0.00000 -0.00056 -0.00047 -0.00341 D14 2.96343 0.00067 0.00000 -0.00076 -0.00093 2.96251 D15 -2.96396 -0.00064 0.00000 -0.00634 -0.00602 -2.96999 D16 0.00241 -0.00001 0.00000 -0.00654 -0.00648 -0.00407 D17 -0.08622 -0.00108 0.00000 -0.00870 -0.00875 -0.09496 D18 -2.20834 0.00120 0.00000 0.04631 0.04563 -2.16271 D19 2.68302 0.00343 0.00000 0.01112 0.01149 2.69452 D20 2.86847 -0.00032 0.00000 -0.00251 -0.00287 2.86560 D21 0.74634 0.00196 0.00000 0.05250 0.05151 0.79786 D22 -0.64548 0.00419 0.00000 0.01731 0.01738 -0.62810 D23 -0.02240 0.00025 0.00000 0.00076 0.00057 -0.02183 D24 3.13606 0.00029 0.00000 0.00028 0.00014 3.13620 D25 -2.98623 -0.00068 0.00000 0.00073 0.00089 -2.98534 D26 0.17223 -0.00064 0.00000 0.00024 0.00046 0.17269 D27 -2.86563 -0.00030 0.00000 -0.00144 -0.00122 -2.86685 D28 -0.77948 -0.00164 0.00000 -0.02375 -0.02226 -0.80174 D29 0.61183 -0.00327 0.00000 0.00431 0.00471 0.61653 D30 0.09457 0.00040 0.00000 -0.00141 -0.00153 0.09305 D31 2.18072 -0.00094 0.00000 -0.02373 -0.02256 2.15815 D32 -2.71116 -0.00257 0.00000 0.00434 0.00440 -2.70676 D33 0.02479 -0.00025 0.00000 -0.00033 -0.00020 0.02459 D34 -3.12178 -0.00002 0.00000 -0.00019 -0.00012 -3.12190 D35 -3.13441 -0.00030 0.00000 0.00018 0.00025 -3.13416 D36 0.00221 -0.00006 0.00000 0.00031 0.00033 0.00254 D37 -0.81952 -0.00138 0.00000 -0.05977 -0.06058 -0.88011 D38 -2.68831 0.00008 0.00000 -0.00829 -0.00798 -2.69629 D39 1.02199 -0.00062 0.00000 -0.01714 -0.01478 1.00721 D40 -1.29932 -0.00039 0.00000 -0.05039 -0.04967 -1.34899 D41 -3.04085 -0.00054 0.00000 -0.01977 -0.02140 -3.06225 D42 1.37355 0.00092 0.00000 0.03170 0.03120 1.40475 D43 -1.19933 0.00022 0.00000 0.02285 0.02440 -1.17494 D44 2.76254 0.00045 0.00000 -0.01040 -0.01049 2.75205 D45 0.82290 0.00101 0.00000 0.05434 0.05625 0.87915 D46 2.66697 0.00032 0.00000 0.02345 0.02386 2.69082 D47 -0.97986 -0.00012 0.00000 -0.01568 -0.01655 -0.99641 D48 1.28829 0.00004 0.00000 0.05399 0.05428 1.34257 D49 3.04281 0.00048 0.00000 0.02096 0.02221 3.06502 D50 -1.39631 -0.00021 0.00000 -0.00993 -0.01018 -1.40648 D51 1.24005 -0.00065 0.00000 -0.04907 -0.05058 1.18946 D52 -2.77498 -0.00049 0.00000 0.02060 0.02025 -2.75473 Item Value Threshold Converged? Maximum Force 0.012010 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.308441 0.001800 NO RMS Displacement 0.057706 0.001200 NO Predicted change in Energy=-1.649039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.794803 -0.756367 0.450333 2 6 0 -1.741502 -1.414028 -0.089832 3 6 0 -0.616347 -0.696278 -0.678671 4 6 0 -0.640679 0.764603 -0.639356 5 6 0 -1.790434 1.412284 -0.017768 6 6 0 -2.820139 0.691981 0.486873 7 1 0 0.658531 -2.410433 -0.866797 8 1 0 -3.645499 -1.289388 0.873887 9 1 0 -1.705008 -2.503003 -0.118336 10 6 0 0.523429 -1.353464 -1.065593 11 6 0 0.478479 1.478494 -0.985022 12 1 0 -1.791805 2.501906 0.008581 13 1 0 -3.688748 1.172940 0.935556 14 1 0 0.579062 2.527475 -0.730920 15 16 0 1.869323 0.062677 0.335317 16 8 0 3.186497 0.098319 -0.208003 17 8 0 1.468960 0.011318 1.700922 18 1 0 1.176939 1.182939 -1.761627 19 1 0 1.202089 -0.998402 -1.834821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354156 0.000000 3 C 2.454370 1.458723 0.000000 4 C 2.853247 2.502044 1.461612 0.000000 5 C 2.435348 2.827654 2.502260 1.458697 0.000000 6 C 1.449030 2.435430 2.853499 2.454325 1.354175 7 H 4.049232 2.712316 2.144535 3.438100 4.618597 8 H 1.089584 2.137637 3.455138 3.941792 3.396373 9 H 2.135832 1.089959 2.182525 3.475846 3.917510 10 C 3.696650 2.466920 1.371383 2.454187 3.755164 11 C 4.215355 3.754513 2.454002 1.371729 2.467373 12 H 3.437658 3.917493 3.475974 2.182461 1.089941 13 H 2.181010 3.396408 3.941999 3.455114 2.137688 14 H 4.854064 4.618600 3.438651 2.145663 2.714175 15 S 4.736890 3.924215 2.789756 2.782588 3.916622 16 O 6.077816 5.156194 3.913379 3.908616 5.150974 17 O 4.509211 3.942776 3.242169 3.239586 3.942112 18 H 4.942510 4.249287 2.814271 2.176748 3.449484 19 H 4.610386 3.447095 2.175930 2.816579 4.250680 6 7 8 9 10 6 C 0.000000 7 H 4.853714 0.000000 8 H 2.181015 4.776127 0.000000 9 H 3.437691 2.480943 2.494569 0.000000 10 C 4.215856 1.083954 4.598440 2.680423 0.000000 11 C 3.696749 3.894888 5.303198 4.622886 2.833460 12 H 2.135898 5.558912 4.307998 5.007270 4.623638 13 H 1.089551 5.915055 2.463480 4.307954 5.303749 14 H 4.050509 4.940417 5.915299 5.558592 3.895740 15 S 4.733925 3.004558 5.703630 4.423161 2.404045 16 O 6.075768 3.621942 7.054955 5.540915 3.151994 17 O 4.509278 3.621444 5.341677 4.439097 3.226494 18 H 4.612312 3.739223 6.026130 4.959051 2.710143 19 H 4.942264 1.796207 5.560655 3.696127 1.085523 11 12 13 14 15 11 C 0.000000 12 H 2.681195 0.000000 13 H 4.598670 2.494760 0.000000 14 H 1.083996 2.483651 4.777668 0.000000 15 S 2.383753 4.411400 5.699572 2.979407 0.000000 16 O 3.137196 5.532416 7.052059 3.601800 1.425277 17 O 3.216823 4.438427 5.342013 3.610654 1.424010 18 H 1.085502 3.699561 5.563255 1.796550 2.476198 19 H 2.716759 4.961218 6.025778 3.746808 2.506109 16 17 18 19 16 O 0.000000 17 O 2.569338 0.000000 18 H 2.761969 3.667044 0.000000 19 H 2.790557 3.686764 2.182713 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 2.854751 0.717328 0.460087 2 6 0 1.809465 1.412208 -0.048105 3 6 0 0.664182 0.735551 -0.646714 4 6 0 0.659521 -0.726041 -0.652869 5 6 0 1.802263 -1.415392 -0.064028 6 6 0 2.851317 -0.731673 0.451534 7 1 0 -0.577800 2.479628 -0.767990 8 1 0 3.720251 1.219961 0.890740 9 1 0 1.794596 2.502051 -0.042518 10 6 0 -0.466011 1.426895 -1.000828 11 6 0 -0.477222 -1.406533 -1.008380 12 1 0 1.781983 -2.505120 -0.071411 13 1 0 3.714584 -1.243467 0.875748 14 1 0 -0.596301 -2.460723 -0.785777 15 16 0 -1.825833 -0.005269 0.370019 16 8 0 -3.148904 0.002099 -0.159928 17 8 0 -1.410681 -0.004394 1.732170 18 1 0 -1.177440 -1.073173 -1.767905 19 1 0 -1.159448 1.109460 -1.773318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978496 0.6969232 0.6511724 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 337.3114368264 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.011033 -0.008756 -0.002547 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392949143293E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000295837 -0.000565501 -0.000154716 2 6 -0.000631796 -0.000073009 0.000585132 3 6 0.002202400 -0.001559010 -0.000168548 4 6 0.001648324 0.001833053 -0.000310917 5 6 -0.000513450 0.000011992 0.000441525 6 6 0.000278427 0.000575969 -0.000121468 7 1 0.000075797 0.000074199 -0.000003824 8 1 0.000001666 0.000012916 -0.000008439 9 1 0.000009851 0.000004446 -0.000001529 10 6 -0.002649954 -0.000934033 -0.002133182 11 6 -0.002288810 0.001031961 -0.001527734 12 1 0.000001520 -0.000002692 0.000003272 13 1 0.000000681 -0.000007494 -0.000012679 14 1 -0.000184642 0.000033978 -0.000162995 15 16 0.001669520 -0.001167309 0.002988956 16 8 -0.000747778 0.000133535 -0.000494577 17 8 0.000144688 0.000168320 -0.000256873 18 1 0.000076479 -0.000097574 0.000065622 19 1 0.000611242 0.000526255 0.001272973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988956 RMS 0.000964381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593032 RMS 0.000382162 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 --- -0.01915 0.00336 0.00437 0.00540 0.00632 Eigenvalues --- 0.00812 0.01036 0.01204 0.01282 0.01435 Eigenvalues --- 0.01630 0.01843 0.01910 0.02221 0.02311 Eigenvalues --- 0.02483 0.02871 0.03015 0.03035 0.03450 Eigenvalues --- 0.03662 0.04149 0.06483 0.07830 0.09258 Eigenvalues --- 0.10369 0.10909 0.11030 0.11056 0.11355 Eigenvalues --- 0.14788 0.14902 0.15868 0.22812 0.23504 Eigenvalues --- 0.26031 0.26182 0.26951 0.27051 0.27528 Eigenvalues --- 0.27980 0.31487 0.37388 0.38909 0.42771 Eigenvalues --- 0.49840 0.52725 0.56206 0.60389 0.63814 Eigenvalues --- 0.70490 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D22 D32 1 -0.56132 -0.53378 0.28033 -0.27548 0.22922 D19 A29 R22 R21 A36 1 -0.22508 0.12473 -0.11005 -0.07993 -0.07785 RFO step: Lambda0=3.870891153D-04 Lambda=-2.12332532D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01910127 RMS(Int)= 0.00039201 Iteration 2 RMS(Cart)= 0.00034917 RMS(Int)= 0.00021940 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55898 -0.00031 0.00000 0.00157 0.00158 2.56056 R2 2.73827 0.00050 0.00000 -0.00215 -0.00213 2.73614 R3 2.05902 -0.00001 0.00000 -0.00005 -0.00005 2.05897 R4 2.75659 0.00049 0.00000 -0.00308 -0.00310 2.75349 R5 2.05972 0.00000 0.00000 -0.00014 -0.00014 2.05959 R6 2.76205 0.00159 0.00000 -0.00441 -0.00453 2.75752 R7 2.59154 -0.00141 0.00000 0.00618 0.00606 2.59760 R8 2.75654 0.00034 0.00000 -0.00284 -0.00285 2.75369 R9 2.59219 -0.00143 0.00000 0.00566 0.00569 2.59788 R10 2.55902 -0.00031 0.00000 0.00153 0.00155 2.56057 R11 2.05969 0.00000 0.00000 -0.00009 -0.00009 2.05960 R12 2.05895 -0.00001 0.00000 -0.00002 -0.00002 2.05893 R13 2.04838 -0.00006 0.00000 0.00034 0.00034 2.04872 R14 4.54299 0.00100 0.00000 -0.11365 -0.11364 4.42934 R15 2.05134 -0.00036 0.00000 0.00120 0.00113 2.05248 R16 2.04846 -0.00002 0.00000 0.00027 0.00027 2.04873 R17 4.50464 0.00146 0.00000 -0.03833 -0.03828 4.46636 R18 2.05130 -0.00020 0.00000 0.00114 0.00128 2.05258 R19 2.69338 -0.00050 0.00000 0.00167 0.00167 2.69505 R20 2.69099 -0.00029 0.00000 0.00034 0.00034 2.69133 R21 4.67934 0.00073 0.00000 0.00751 0.00746 4.68680 R22 4.73586 -0.00021 0.00000 -0.06804 -0.06797 4.66789 A1 2.10493 0.00019 0.00000 -0.00017 -0.00018 2.10475 A2 2.12324 -0.00009 0.00000 -0.00058 -0.00058 2.12266 A3 2.05501 -0.00011 0.00000 0.00075 0.00076 2.05577 A4 2.12001 0.00000 0.00000 -0.00124 -0.00129 2.11872 A5 2.11964 0.00001 0.00000 -0.00012 -0.00009 2.11954 A6 2.04341 -0.00001 0.00000 0.00135 0.00138 2.04479 A7 2.05793 -0.00024 0.00000 0.00155 0.00162 2.05955 A8 2.11667 -0.00002 0.00000 0.00241 0.00259 2.11925 A9 2.09486 0.00029 0.00000 -0.00502 -0.00528 2.08957 A10 2.05825 -0.00014 0.00000 0.00094 0.00094 2.05919 A11 2.09418 0.00018 0.00000 -0.00376 -0.00387 2.09030 A12 2.11692 -0.00002 0.00000 0.00183 0.00193 2.11885 A13 2.11995 -0.00001 0.00000 -0.00107 -0.00109 2.11886 A14 2.04337 0.00000 0.00000 0.00128 0.00129 2.04465 A15 2.11975 0.00000 0.00000 -0.00023 -0.00021 2.11953 A16 2.10478 0.00020 0.00000 -0.00007 -0.00007 2.10472 A17 2.05505 -0.00010 0.00000 0.00072 0.00072 2.05576 A18 2.12335 -0.00009 0.00000 -0.00065 -0.00065 2.12270 A19 2.11663 0.00024 0.00000 -0.00199 -0.00194 2.11469 A20 1.58939 -0.00035 0.00000 0.00498 0.00502 1.59442 A21 2.16856 0.00011 0.00000 -0.00189 -0.00193 2.16662 A22 1.97986 -0.00003 0.00000 -0.00817 -0.00823 1.97163 A23 1.95086 -0.00005 0.00000 -0.00094 -0.00106 1.94980 A24 2.11795 0.00013 0.00000 -0.00352 -0.00352 2.11442 A25 1.59815 -0.00040 0.00000 -0.01067 -0.01062 1.58754 A26 2.16948 -0.00010 0.00000 -0.00146 -0.00153 2.16794 A27 1.97228 0.00023 0.00000 0.01168 0.01161 1.98388 A28 1.95140 0.00010 0.00000 -0.00141 -0.00157 1.94983 A29 1.26658 -0.00006 0.00000 0.01977 0.01977 1.28635 A30 1.88596 -0.00029 0.00000 -0.03841 -0.03843 1.84754 A31 1.96079 0.00022 0.00000 0.04306 0.04269 2.00348 A32 1.17719 -0.00008 0.00000 0.01590 0.01575 1.19294 A33 1.88937 -0.00042 0.00000 -0.03578 -0.03585 1.85352 A34 1.96986 0.00011 0.00000 0.02550 0.02494 1.99480 A35 1.17721 0.00002 0.00000 0.01400 0.01387 1.19107 A36 2.24759 0.00027 0.00000 -0.00409 -0.00405 2.24354 A37 1.49500 -0.00031 0.00000 -0.04067 -0.04060 1.45440 A38 1.49727 -0.00032 0.00000 -0.04838 -0.04849 1.44878 A39 2.41857 -0.00004 0.00000 0.02572 0.02442 2.44299 A40 2.40431 0.00013 0.00000 0.05080 0.05029 2.45460 A41 0.90688 0.00008 0.00000 0.00910 0.00887 0.91575 D1 -0.02526 0.00005 0.00000 -0.00127 -0.00127 -0.02652 D2 3.13416 0.00005 0.00000 -0.00075 -0.00075 3.13341 D3 3.12094 0.00001 0.00000 -0.00076 -0.00076 3.12018 D4 -0.00283 0.00001 0.00000 -0.00025 -0.00025 -0.00308 D5 -0.00078 0.00000 0.00000 0.00038 0.00038 -0.00040 D6 -3.13766 -0.00004 0.00000 0.00063 0.00063 -3.13703 D7 3.13638 0.00004 0.00000 -0.00010 -0.00010 3.13628 D8 -0.00050 0.00000 0.00000 0.00014 0.00014 -0.00036 D9 0.02673 -0.00007 0.00000 -0.00003 -0.00002 0.02670 D10 2.99100 0.00013 0.00000 -0.00730 -0.00730 2.98369 D11 -3.13194 -0.00007 0.00000 -0.00053 -0.00053 -3.13247 D12 -0.16767 0.00014 0.00000 -0.00780 -0.00781 -0.17548 D13 -0.00341 0.00002 0.00000 0.00213 0.00214 -0.00128 D14 2.96251 0.00017 0.00000 -0.00389 -0.00385 2.95866 D15 -2.96999 -0.00015 0.00000 0.00854 0.00847 -2.96151 D16 -0.00407 0.00000 0.00000 0.00251 0.00249 -0.00158 D17 -0.09496 -0.00009 0.00000 -0.00111 -0.00111 -0.09607 D18 -2.16271 0.00011 0.00000 0.00608 0.00610 -2.15661 D19 2.69452 0.00098 0.00000 -0.01874 -0.01870 2.67581 D20 2.86560 0.00006 0.00000 -0.00785 -0.00780 2.85780 D21 0.79786 0.00026 0.00000 -0.00066 -0.00059 0.79727 D22 -0.62810 0.00113 0.00000 -0.02549 -0.02540 -0.65350 D23 -0.02183 0.00004 0.00000 -0.00310 -0.00310 -0.02493 D24 3.13620 0.00005 0.00000 -0.00203 -0.00203 3.13417 D25 -2.98534 -0.00013 0.00000 0.00360 0.00360 -2.98174 D26 0.17269 -0.00013 0.00000 0.00467 0.00467 0.17736 D27 -2.86685 -0.00021 0.00000 0.00958 0.00953 -2.85732 D28 -0.80174 -0.00016 0.00000 0.01508 0.01501 -0.78673 D29 0.61653 -0.00075 0.00000 0.03374 0.03370 0.65024 D30 0.09305 -0.00007 0.00000 0.00323 0.00321 0.09626 D31 2.15815 -0.00002 0.00000 0.00873 0.00869 2.16684 D32 -2.70676 -0.00061 0.00000 0.02739 0.02738 -2.67938 D33 0.02459 -0.00005 0.00000 0.00185 0.00185 0.02644 D34 -3.12190 0.00000 0.00000 0.00160 0.00160 -3.12031 D35 -3.13416 -0.00006 0.00000 0.00075 0.00075 -3.13341 D36 0.00254 -0.00001 0.00000 0.00050 0.00050 0.00303 D37 -0.88011 -0.00004 0.00000 -0.00256 -0.00284 -0.88294 D38 -2.69629 0.00036 0.00000 0.02167 0.02165 -2.67464 D39 1.00721 0.00001 0.00000 0.02355 0.02449 1.03169 D40 -1.34899 0.00010 0.00000 0.00033 0.00007 -1.34892 D41 -3.06225 -0.00011 0.00000 -0.00032 -0.00066 -3.06291 D42 1.40475 0.00029 0.00000 0.02390 0.02383 1.42858 D43 -1.17494 -0.00006 0.00000 0.02578 0.02667 -1.14827 D44 2.75205 0.00003 0.00000 0.00256 0.00225 2.75430 D45 0.87915 0.00008 0.00000 0.00255 0.00279 0.88194 D46 2.69082 -0.00015 0.00000 -0.02510 -0.02499 2.66584 D47 -0.99641 -0.00012 0.00000 -0.04671 -0.04717 -1.04359 D48 1.34257 0.00000 0.00000 0.00735 0.00763 1.35021 D49 3.06502 0.00009 0.00000 -0.00331 -0.00315 3.06188 D50 -1.40648 -0.00014 0.00000 -0.03096 -0.03093 -1.43741 D51 1.18946 -0.00011 0.00000 -0.05257 -0.05311 1.13635 D52 -2.75473 0.00001 0.00000 0.00150 0.00169 -2.75304 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.102770 0.001800 NO RMS Displacement 0.019152 0.001200 NO Predicted change in Energy= 8.840915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.794463 -0.755645 0.445568 2 6 0 -1.736481 -1.412120 -0.088953 3 6 0 -0.612395 -0.691869 -0.672697 4 6 0 -0.639885 0.766634 -0.636249 5 6 0 -1.790812 1.413592 -0.019633 6 6 0 -2.822406 0.691560 0.480864 7 1 0 0.680158 -2.397291 -0.840030 8 1 0 -3.645885 -1.290500 0.865275 9 1 0 -1.697611 -2.500981 -0.115865 10 6 0 0.538802 -1.342679 -1.047784 11 6 0 0.485828 1.479154 -0.975360 12 1 0 -1.793985 2.503165 0.006582 13 1 0 -3.693572 1.172072 0.925020 14 1 0 0.586394 2.526536 -0.714136 15 16 0 1.836141 0.042374 0.327875 16 8 0 3.134072 0.072314 -0.262387 17 8 0 1.489872 0.005710 1.708841 18 1 0 1.173711 1.194337 -1.766234 19 1 0 1.210861 -0.992789 -1.825972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354990 0.000000 3 C 2.452755 1.457082 0.000000 4 C 2.851293 2.499806 1.459218 0.000000 5 C 2.435019 2.827085 2.499625 1.457190 0.000000 6 C 1.447905 2.435035 2.851092 2.452953 1.354996 7 H 4.052253 2.715662 2.146429 3.434307 4.615362 8 H 1.089560 2.138028 3.453372 3.939849 3.396538 9 H 2.136467 1.089887 2.181890 3.473744 3.916865 10 C 3.699374 2.470039 1.374590 2.451095 3.752496 11 C 4.215884 3.752845 2.451742 1.374740 2.469981 12 H 3.437079 3.916873 3.473588 2.181906 1.089893 13 H 2.180450 3.396527 3.939623 3.453541 2.138036 14 H 4.852610 4.615151 3.434668 2.146411 2.715159 15 S 4.700339 3.879811 2.745103 2.754051 3.893044 16 O 6.027790 5.094695 3.845562 3.855465 5.110034 17 O 4.531120 3.956218 3.252363 3.257962 3.966439 18 H 4.943774 4.251600 2.818469 2.179202 3.447765 19 H 4.610722 3.446723 2.178270 2.817139 4.250126 6 7 8 9 10 6 C 0.000000 7 H 4.853216 0.000000 8 H 2.180470 4.779926 0.000000 9 H 3.437087 2.487760 2.494729 0.000000 10 C 4.215758 1.084135 4.601535 2.685457 0.000000 11 C 3.699366 3.883671 5.303770 4.620348 2.823259 12 H 2.136470 5.554511 4.307990 5.006572 4.619967 13 H 1.089540 5.914834 2.463758 4.307972 5.303670 14 H 4.051553 4.926328 5.914092 5.554326 3.883866 15 S 4.706050 2.941473 5.667271 4.376410 2.343907 16 O 6.034527 3.529067 7.006904 5.476174 3.058510 17 O 4.535863 3.595385 5.363558 4.446695 3.212735 18 H 4.612069 3.741822 6.027251 4.962215 2.712145 19 H 4.942243 1.796205 5.560524 3.695717 1.086123 11 12 13 14 15 11 C 0.000000 12 H 2.685210 0.000000 13 H 4.601427 2.494748 0.000000 14 H 1.084141 2.487204 4.779070 0.000000 15 S 2.363494 4.397333 5.675432 2.969632 0.000000 16 O 3.082325 5.501557 7.016846 3.566223 1.426159 17 O 3.222433 4.463035 5.370555 3.611323 1.424189 18 H 1.086179 3.696366 5.561815 1.796276 2.480146 19 H 2.712879 4.960750 6.025616 3.743232 2.470141 16 17 18 19 16 O 0.000000 17 O 2.567794 0.000000 18 H 2.713578 3.686317 0.000000 19 H 2.697774 3.683714 2.188256 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 2.845143 0.735943 0.437280 2 6 0 1.788672 1.416337 -0.069603 3 6 0 0.646328 0.722153 -0.649471 4 6 0 0.654147 -0.737011 -0.639667 5 6 0 1.804874 -1.410645 -0.051919 6 6 0 2.853555 -0.711911 0.446128 7 1 0 -0.624788 2.447733 -0.766925 8 1 0 3.709919 1.251464 0.853864 9 1 0 1.764495 2.505935 -0.076351 10 6 0 -0.501094 1.395251 -0.995682 11 6 0 -0.486150 -1.427892 -0.974805 12 1 0 1.793340 -2.500457 -0.045351 13 1 0 3.724367 -1.212207 0.868604 14 1 0 -0.597390 -2.478388 -0.730995 15 16 0 -1.797292 0.003159 0.373936 16 8 0 -3.103981 0.001589 -0.197457 17 8 0 -1.430449 0.010001 1.750051 18 1 0 -1.181481 -1.119425 -1.750142 19 1 0 -1.189209 1.068728 -1.769985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041050 0.7049683 0.6583456 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 337.9993643962 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006917 -0.000698 -0.001896 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401943782907E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 -0.000388945 0.000702782 0.000201545 2 6 0.000729363 0.000089521 -0.000553427 3 6 -0.002990699 0.001435107 0.000409899 4 6 -0.001824644 -0.001213605 0.000375629 5 6 0.000616021 -0.000008307 -0.000472737 6 6 -0.000284324 -0.000706748 0.000124107 7 1 -0.000090468 -0.000175753 -0.000113333 8 1 0.000022284 0.000013655 -0.000000356 9 1 -0.000002434 0.000014257 -0.000001575 10 6 0.002379761 -0.000324893 0.001147296 11 6 0.001842753 -0.000308910 0.000921443 12 1 0.000001220 -0.000013624 0.000003744 13 1 0.000013907 -0.000005529 0.000003723 14 1 0.000027959 -0.000045922 0.000020151 15 16 -0.000086709 0.000705871 -0.001558077 16 8 0.000500209 0.000017545 0.000550990 17 8 -0.000106762 -0.000131553 -0.000322916 18 1 -0.000194021 0.000069789 -0.000105831 19 1 -0.000164472 -0.000113682 -0.000630275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990699 RMS 0.000777301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318304 RMS 0.000357736 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 --- -0.02767 0.00369 0.00436 0.00631 0.00746 Eigenvalues --- 0.00817 0.01035 0.01217 0.01364 0.01451 Eigenvalues --- 0.01756 0.01852 0.01993 0.02230 0.02312 Eigenvalues --- 0.02510 0.02871 0.03016 0.03086 0.03484 Eigenvalues --- 0.03671 0.04168 0.06598 0.07836 0.09309 Eigenvalues --- 0.10372 0.10909 0.11030 0.11057 0.11356 Eigenvalues --- 0.14788 0.14906 0.15868 0.22792 0.23486 Eigenvalues --- 0.26035 0.26182 0.26955 0.27053 0.27529 Eigenvalues --- 0.27980 0.31523 0.37529 0.38913 0.42773 Eigenvalues --- 0.49844 0.52724 0.56213 0.60498 0.63814 Eigenvalues --- 0.70492 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D22 D32 1 -0.56271 -0.51354 0.28326 -0.27668 0.23418 D19 R22 A29 D51 R21 1 -0.22515 -0.13933 0.12102 -0.09470 -0.08268 RFO step: Lambda0=6.633648096D-05 Lambda=-1.05169984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01014941 RMS(Int)= 0.00008128 Iteration 2 RMS(Cart)= 0.00007648 RMS(Int)= 0.00003854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56056 0.00040 0.00000 -0.00018 -0.00018 2.56038 R2 2.73614 -0.00059 0.00000 0.00014 0.00014 2.73628 R3 2.05897 -0.00002 0.00000 -0.00006 -0.00006 2.05891 R4 2.75349 -0.00056 0.00000 0.00050 0.00050 2.75398 R5 2.05959 -0.00001 0.00000 0.00001 0.00001 2.05960 R6 2.75752 -0.00106 0.00000 0.00115 0.00114 2.75866 R7 2.59760 0.00232 0.00000 -0.00061 -0.00063 2.59697 R8 2.75369 -0.00045 0.00000 0.00029 0.00029 2.75398 R9 2.59788 0.00156 0.00000 -0.00077 -0.00076 2.59712 R10 2.56057 0.00035 0.00000 -0.00018 -0.00017 2.56040 R11 2.05960 -0.00001 0.00000 0.00002 0.00002 2.05962 R12 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05893 R13 2.04872 0.00014 0.00000 -0.00019 -0.00019 2.04852 R14 4.42934 -0.00004 0.00000 0.04936 0.04937 4.47871 R15 2.05248 0.00042 0.00000 -0.00051 -0.00049 2.05198 R16 2.04873 -0.00004 0.00000 -0.00015 -0.00015 2.04858 R17 4.46636 -0.00046 0.00000 0.00427 0.00427 4.47062 R18 2.05258 0.00018 0.00000 -0.00041 -0.00038 2.05220 R19 2.69505 0.00023 0.00000 -0.00063 -0.00063 2.69442 R20 2.69133 -0.00028 0.00000 -0.00060 -0.00060 2.69073 R21 4.68680 -0.00049 0.00000 -0.00154 -0.00155 4.68525 R22 4.66789 -0.00009 0.00000 0.01134 0.01134 4.67923 A1 2.10475 -0.00015 0.00000 -0.00006 -0.00006 2.10468 A2 2.12266 0.00008 0.00000 0.00012 0.00012 2.12278 A3 2.05577 0.00007 0.00000 -0.00006 -0.00006 2.05571 A4 2.11872 -0.00003 0.00000 0.00038 0.00037 2.11909 A5 2.11954 0.00002 0.00000 -0.00007 -0.00006 2.11948 A6 2.04479 0.00002 0.00000 -0.00031 -0.00030 2.04448 A7 2.05955 0.00022 0.00000 -0.00038 -0.00037 2.05918 A8 2.11925 0.00021 0.00000 -0.00099 -0.00096 2.11829 A9 2.08957 -0.00044 0.00000 0.00168 0.00164 2.09121 A10 2.05919 0.00009 0.00000 -0.00027 -0.00027 2.05892 A11 2.09030 -0.00014 0.00000 0.00149 0.00148 2.09178 A12 2.11885 0.00005 0.00000 -0.00076 -0.00075 2.11810 A13 2.11886 0.00000 0.00000 0.00030 0.00030 2.11916 A14 2.04465 0.00000 0.00000 -0.00016 -0.00016 2.04450 A15 2.11953 0.00000 0.00000 -0.00014 -0.00014 2.11939 A16 2.10472 -0.00012 0.00000 0.00005 0.00006 2.10477 A17 2.05576 0.00006 0.00000 -0.00008 -0.00008 2.05568 A18 2.12270 0.00006 0.00000 0.00002 0.00002 2.12272 A19 2.11469 -0.00019 0.00000 0.00062 0.00060 2.11528 A20 1.59442 0.00053 0.00000 0.00123 0.00120 1.59562 A21 2.16662 -0.00006 0.00000 0.00030 0.00030 2.16693 A22 1.97163 0.00008 0.00000 0.00903 0.00902 1.98065 A23 1.94980 0.00005 0.00000 0.00124 0.00124 1.95104 A24 2.11442 -0.00026 0.00000 -0.00007 -0.00005 2.11437 A25 1.58754 0.00066 0.00000 0.00837 0.00839 1.59593 A26 2.16794 0.00005 0.00000 -0.00086 -0.00086 2.16709 A27 1.98388 -0.00016 0.00000 -0.00780 -0.00781 1.97607 A28 1.94983 0.00005 0.00000 0.00120 0.00118 1.95102 A29 1.28635 -0.00005 0.00000 -0.00684 -0.00687 1.27949 A30 1.84754 0.00040 0.00000 0.02337 0.02332 1.87086 A31 2.00348 -0.00026 0.00000 -0.01918 -0.01920 1.98428 A32 1.19294 -0.00001 0.00000 -0.00521 -0.00526 1.18768 A33 1.85352 0.00039 0.00000 0.01003 0.01002 1.86355 A34 1.99480 -0.00016 0.00000 -0.00974 -0.00982 1.98497 A35 1.19107 -0.00002 0.00000 -0.00294 -0.00296 1.18812 A36 2.24354 -0.00021 0.00000 0.00033 0.00036 2.24390 A37 1.45440 0.00035 0.00000 0.01367 0.01372 1.46812 A38 1.44878 0.00034 0.00000 0.02419 0.02419 1.47297 A39 2.44299 -0.00006 0.00000 -0.00891 -0.00913 2.43386 A40 2.45460 -0.00015 0.00000 -0.02124 -0.02134 2.43326 A41 0.91575 -0.00007 0.00000 -0.00160 -0.00162 0.91413 D1 -0.02652 -0.00004 0.00000 0.00063 0.00063 -0.02589 D2 3.13341 -0.00005 0.00000 0.00016 0.00015 3.13356 D3 3.12018 0.00000 0.00000 0.00059 0.00060 3.12077 D4 -0.00308 -0.00002 0.00000 0.00012 0.00012 -0.00296 D5 -0.00040 0.00001 0.00000 0.00111 0.00111 0.00071 D6 -3.13703 0.00003 0.00000 0.00093 0.00093 -3.13610 D7 3.13628 -0.00003 0.00000 0.00114 0.00114 3.13742 D8 -0.00036 0.00000 0.00000 0.00097 0.00097 0.00061 D9 0.02670 0.00004 0.00000 -0.00308 -0.00308 0.02362 D10 2.98369 -0.00015 0.00000 -0.00101 -0.00102 2.98268 D11 -3.13247 0.00005 0.00000 -0.00262 -0.00262 -3.13510 D12 -0.17548 -0.00013 0.00000 -0.00055 -0.00056 -0.17604 D13 -0.00128 0.00000 0.00000 0.00377 0.00377 0.00249 D14 2.95866 -0.00007 0.00000 0.00645 0.00646 2.96512 D15 -2.96151 0.00012 0.00000 0.00202 0.00202 -2.95950 D16 -0.00158 0.00004 0.00000 0.00471 0.00471 0.00313 D17 -0.09607 0.00016 0.00000 0.00161 0.00161 -0.09446 D18 -2.15661 -0.00024 0.00000 -0.01048 -0.01047 -2.16707 D19 2.67581 -0.00048 0.00000 0.00926 0.00926 2.68507 D20 2.85780 0.00005 0.00000 0.00349 0.00350 2.86130 D21 0.79727 -0.00036 0.00000 -0.00860 -0.00858 0.78869 D22 -0.65350 -0.00060 0.00000 0.01114 0.01115 -0.64235 D23 -0.02493 -0.00004 0.00000 -0.00219 -0.00219 -0.02712 D24 3.13417 -0.00004 0.00000 -0.00225 -0.00225 3.13192 D25 -2.98174 0.00006 0.00000 -0.00517 -0.00517 -2.98691 D26 0.17736 0.00006 0.00000 -0.00523 -0.00523 0.17213 D27 -2.85732 0.00004 0.00000 -0.00400 -0.00401 -2.86133 D28 -0.78673 0.00022 0.00000 -0.00770 -0.00769 -0.79443 D29 0.65024 0.00059 0.00000 -0.00518 -0.00519 0.64505 D30 0.09626 -0.00004 0.00000 -0.00116 -0.00116 0.09509 D31 2.16684 0.00014 0.00000 -0.00485 -0.00485 2.16200 D32 -2.67938 0.00051 0.00000 -0.00234 -0.00234 -2.68172 D33 0.02644 0.00003 0.00000 -0.00027 -0.00027 0.02617 D34 -3.12031 0.00001 0.00000 -0.00009 -0.00008 -3.12039 D35 -3.13341 0.00003 0.00000 -0.00021 -0.00021 -3.13362 D36 0.00303 0.00000 0.00000 -0.00002 -0.00003 0.00301 D37 -0.88294 0.00020 0.00000 0.00565 0.00561 -0.87733 D38 -2.67464 -0.00011 0.00000 0.00202 0.00203 -2.67261 D39 1.03169 0.00004 0.00000 -0.00502 -0.00485 1.02684 D40 -1.34892 0.00009 0.00000 0.00441 0.00436 -1.34456 D41 -3.06291 0.00010 0.00000 0.00137 0.00130 -3.06161 D42 1.42858 -0.00021 0.00000 -0.00227 -0.00228 1.42630 D43 -1.14827 -0.00006 0.00000 -0.00931 -0.00916 -1.15743 D44 2.75430 -0.00001 0.00000 0.00012 0.00005 2.75435 D45 0.88194 -0.00013 0.00000 -0.00389 -0.00382 0.87812 D46 2.66584 0.00019 0.00000 0.01710 0.01713 2.68297 D47 -1.04359 0.00015 0.00000 0.01848 0.01841 -1.02518 D48 1.35021 0.00000 0.00000 -0.00464 -0.00463 1.34557 D49 3.06188 -0.00011 0.00000 -0.00194 -0.00188 3.05999 D50 -1.43741 0.00021 0.00000 0.01905 0.01906 -1.41835 D51 1.13635 0.00017 0.00000 0.02043 0.02034 1.15669 D52 -2.75304 0.00001 0.00000 -0.00269 -0.00270 -2.75574 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.052969 0.001800 NO RMS Displacement 0.010150 0.001200 NO Predicted change in Energy=-1.960611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799018 -0.755727 0.443578 2 6 0 -1.743336 -1.413937 -0.093110 3 6 0 -0.615947 -0.695879 -0.673834 4 6 0 -0.639937 0.763231 -0.635143 5 6 0 -1.788460 1.411687 -0.015259 6 6 0 -2.821917 0.691512 0.483820 7 1 0 0.668785 -2.406695 -0.845863 8 1 0 -3.652342 -1.288971 0.861380 9 1 0 -1.708327 -2.502832 -0.123868 10 6 0 0.532421 -1.350707 -1.049381 11 6 0 0.484527 1.475197 -0.977912 12 1 0 -1.788112 2.501180 0.014580 13 1 0 -3.691062 1.173446 0.930387 14 1 0 0.585552 2.522876 -0.718387 15 16 0 1.854337 0.054736 0.326960 16 8 0 3.158830 0.100344 -0.246796 17 8 0 1.490778 0.013886 1.703029 18 1 0 1.170413 1.188098 -1.769417 19 1 0 1.211162 -0.997873 -1.820040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354893 0.000000 3 C 2.453159 1.457345 0.000000 4 C 2.851754 2.500270 1.459820 0.000000 5 C 2.435045 2.827056 2.500068 1.457345 0.000000 6 C 1.447980 2.434974 2.851547 2.453214 1.354904 7 H 4.051420 2.714873 2.146397 3.435926 4.616058 8 H 1.089527 2.137983 3.453742 3.940266 3.396484 9 H 2.136346 1.089892 2.181934 3.474194 3.916845 10 C 3.698839 2.469317 1.374258 2.452499 3.753228 11 C 4.216554 3.754111 2.452974 1.374339 2.469252 12 H 3.437065 3.916854 3.474057 2.181952 1.089902 13 H 2.180468 3.396430 3.940081 3.453770 2.137966 14 H 4.853320 4.616621 3.435982 2.145951 2.713865 15 S 4.724845 3.908543 2.768992 2.765685 3.902358 16 O 6.058500 5.133020 3.881401 3.875676 5.123369 17 O 4.536614 3.965386 3.254464 3.250925 3.957242 18 H 4.942892 4.250944 2.817935 2.178178 3.447026 19 H 4.611306 3.447384 2.177916 2.816387 4.249817 6 7 8 9 10 6 C 0.000000 7 H 4.853034 0.000000 8 H 2.180474 4.778715 0.000000 9 H 3.437033 2.486198 2.494667 0.000000 10 C 4.215797 1.084032 4.600767 2.684198 0.000000 11 C 3.699108 3.888506 5.304461 4.621982 2.827214 12 H 2.136314 5.555533 4.307861 5.006562 4.621030 13 H 1.089539 5.914452 2.463689 4.307867 5.303644 14 H 4.050931 4.931922 5.914862 5.556355 3.888062 15 S 4.722017 2.973162 5.693388 4.408738 2.370031 16 O 6.054141 3.583916 7.039198 5.520947 3.106077 17 O 4.532658 3.609950 5.371917 4.461580 3.218124 18 H 4.611114 3.745280 6.026270 4.961647 2.714962 19 H 4.942421 1.796656 5.561333 3.696663 1.085862 11 12 13 14 15 11 C 0.000000 12 H 2.683760 0.000000 13 H 4.600892 2.494554 0.000000 14 H 1.084062 2.484350 4.777954 0.000000 15 S 2.365752 4.398875 5.689208 2.965515 0.000000 16 O 3.094617 5.504959 7.032662 3.565504 1.425825 17 O 3.214874 4.448439 5.365913 3.602460 1.423871 18 H 1.085977 3.695903 5.560854 1.796763 2.479326 19 H 2.711689 4.960328 6.025884 3.741751 2.476139 16 17 18 19 16 O 0.000000 17 O 2.567428 0.000000 18 H 2.730456 3.679577 0.000000 19 H 2.733969 3.676119 2.186937 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 2.857310 0.717955 0.447379 2 6 0 1.807853 1.412053 -0.055220 3 6 0 0.659155 0.733444 -0.641595 4 6 0 0.655035 -0.726362 -0.646437 5 6 0 1.798578 -1.414981 -0.061657 6 6 0 2.852352 -0.730013 0.444453 7 1 0 -0.593915 2.472998 -0.745465 8 1 0 3.726279 1.221996 0.869166 9 1 0 1.793803 2.501852 -0.053257 10 6 0 -0.480936 1.421132 -0.981981 11 6 0 -0.487530 -1.406045 -0.994842 12 1 0 1.777258 -2.504671 -0.064076 13 1 0 3.717609 -1.241674 0.864728 14 1 0 -0.605696 -2.458871 -0.765094 15 16 0 -1.812162 0.000878 0.369965 16 8 0 -3.124641 -0.002511 -0.187138 17 8 0 -1.430028 -0.006367 1.741581 18 1 0 -1.177878 -1.082319 -1.768125 19 1 0 -1.176417 1.104569 -1.753466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057627 0.7003521 0.6538603 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 337.6633134174 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006247 0.000601 0.001807 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400437120209E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000003824 0.000005861 -0.000003502 2 6 0.000006952 0.000000579 0.000014039 3 6 0.000159638 0.000006352 0.000095726 4 6 -0.000095986 -0.000054354 0.000013738 5 6 0.000012729 -0.000000232 -0.000021177 6 6 -0.000008201 -0.000011222 0.000006708 7 1 0.000009257 0.000043959 0.000030082 8 1 -0.000000872 0.000000163 -0.000000618 9 1 0.000003420 -0.000000763 0.000002879 10 6 0.000006878 0.000073041 -0.000111614 11 6 -0.000016268 0.000010910 0.000042780 12 1 -0.000000254 0.000000480 -0.000000412 13 1 0.000000572 -0.000000220 0.000001630 14 1 0.000045972 0.000016458 -0.000036824 15 16 0.000008781 0.000112736 -0.000009162 16 8 -0.000015176 -0.000101662 0.000030306 17 8 -0.000065283 -0.000016766 -0.000009585 18 1 -0.000013776 -0.000029267 0.000039581 19 1 -0.000034558 -0.000056052 -0.000084576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159638 RMS 0.000045506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104825 RMS 0.000030218 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 --- -0.02899 0.00424 0.00552 0.00642 0.00750 Eigenvalues --- 0.00815 0.01039 0.01232 0.01369 0.01553 Eigenvalues --- 0.01712 0.01852 0.01964 0.02227 0.02312 Eigenvalues --- 0.02513 0.02872 0.03017 0.03079 0.03481 Eigenvalues --- 0.03671 0.04178 0.06545 0.07839 0.09293 Eigenvalues --- 0.10370 0.10909 0.11030 0.11056 0.11369 Eigenvalues --- 0.14788 0.14903 0.15869 0.22802 0.23497 Eigenvalues --- 0.26032 0.26182 0.26951 0.27053 0.27528 Eigenvalues --- 0.27980 0.31494 0.37402 0.38913 0.42771 Eigenvalues --- 0.49843 0.52724 0.56221 0.60391 0.63814 Eigenvalues --- 0.70489 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D22 D32 1 -0.54425 -0.50769 0.29058 -0.28322 0.24180 D19 R22 A29 D51 R21 1 -0.22831 -0.15998 0.11749 -0.10226 -0.09332 RFO step: Lambda0=3.402448524D-08 Lambda=-6.63183665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478292 RMS(Int)= 0.00001370 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 0.00000 0.00000 0.00004 0.00004 2.56042 R2 2.73628 -0.00001 0.00000 -0.00002 -0.00002 2.73627 R3 2.05891 0.00000 0.00000 0.00002 0.00002 2.05892 R4 2.75398 0.00001 0.00000 -0.00010 -0.00010 2.75389 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75866 -0.00004 0.00000 -0.00005 -0.00005 2.75861 R7 2.59697 -0.00007 0.00000 0.00015 0.00015 2.59712 R8 2.75398 -0.00001 0.00000 -0.00008 -0.00008 2.75391 R9 2.59712 0.00003 0.00000 -0.00006 -0.00006 2.59707 R10 2.56040 0.00001 0.00000 0.00002 0.00002 2.56042 R11 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05959 R12 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R13 2.04852 -0.00004 0.00000 -0.00004 -0.00004 2.04849 R14 4.47871 -0.00010 0.00000 -0.00871 -0.00871 4.47000 R15 2.05198 -0.00002 0.00000 0.00011 0.00011 2.05210 R16 2.04858 0.00001 0.00000 -0.00011 -0.00011 2.04847 R17 4.47062 -0.00003 0.00000 0.00508 0.00508 4.47570 R18 2.05220 -0.00001 0.00000 -0.00019 -0.00019 2.05201 R19 2.69442 -0.00003 0.00000 -0.00010 -0.00010 2.69432 R20 2.69073 0.00001 0.00000 0.00023 0.00023 2.69095 R21 4.68525 -0.00001 0.00000 0.00054 0.00054 4.68578 R22 4.67923 0.00009 0.00000 0.00502 0.00502 4.68424 A1 2.10468 0.00000 0.00000 0.00008 0.00008 2.10476 A2 2.12278 0.00000 0.00000 -0.00006 -0.00006 2.12272 A3 2.05571 0.00000 0.00000 -0.00002 -0.00002 2.05569 A4 2.11909 0.00001 0.00000 -0.00004 -0.00004 2.11905 A5 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A6 2.04448 -0.00001 0.00000 0.00005 0.00005 2.04453 A7 2.05918 -0.00002 0.00000 -0.00010 -0.00010 2.05908 A8 2.11829 -0.00004 0.00000 0.00015 0.00015 2.11844 A9 2.09121 0.00007 0.00000 0.00003 0.00002 2.09123 A10 2.05892 0.00003 0.00000 0.00021 0.00021 2.05913 A11 2.09178 -0.00004 0.00000 -0.00067 -0.00067 2.09111 A12 2.11810 0.00001 0.00000 0.00038 0.00039 2.11848 A13 2.11916 0.00000 0.00000 -0.00012 -0.00012 2.11903 A14 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A15 2.11939 0.00000 0.00000 0.00009 0.00010 2.11949 A16 2.10477 -0.00001 0.00000 -0.00003 -0.00003 2.10475 A17 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A18 2.12272 0.00001 0.00000 0.00002 0.00002 2.12273 A19 2.11528 -0.00001 0.00000 -0.00039 -0.00039 2.11489 A20 1.59562 -0.00007 0.00000 -0.00119 -0.00120 1.59442 A21 2.16693 0.00000 0.00000 -0.00007 -0.00007 2.16686 A22 1.98065 -0.00002 0.00000 -0.00374 -0.00375 1.97690 A23 1.95104 0.00000 0.00000 0.00000 0.00000 1.95104 A24 2.11437 0.00003 0.00000 0.00090 0.00090 2.11527 A25 1.59593 -0.00006 0.00000 -0.00243 -0.00243 1.59350 A26 2.16709 -0.00003 0.00000 -0.00016 -0.00017 2.16692 A27 1.97607 0.00002 0.00000 0.00282 0.00282 1.97889 A28 1.95102 0.00001 0.00000 -0.00014 -0.00015 1.95087 A29 1.27949 0.00002 0.00000 0.00020 0.00019 1.27968 A30 1.87086 -0.00006 0.00000 -0.00188 -0.00189 1.86897 A31 1.98428 -0.00002 0.00000 -0.00243 -0.00242 1.98186 A32 1.18768 0.00000 0.00000 -0.00043 -0.00044 1.18725 A33 1.86355 0.00005 0.00000 0.00742 0.00742 1.87096 A34 1.98497 -0.00002 0.00000 -0.00280 -0.00281 1.98217 A35 1.18812 0.00001 0.00000 -0.00107 -0.00107 1.18705 A36 2.24390 0.00002 0.00000 -0.00013 -0.00015 2.24375 A37 1.46812 0.00005 0.00000 0.00698 0.00698 1.47510 A38 1.47297 -0.00003 0.00000 0.00053 0.00054 1.47351 A39 2.43386 -0.00002 0.00000 -0.00291 -0.00291 2.43095 A40 2.43326 -0.00002 0.00000 -0.00232 -0.00234 2.43093 A41 0.91413 0.00000 0.00000 -0.00131 -0.00131 0.91283 D1 -0.02589 0.00000 0.00000 -0.00022 -0.00022 -0.02611 D2 3.13356 0.00001 0.00000 -0.00006 -0.00006 3.13350 D3 3.12077 0.00000 0.00000 -0.00022 -0.00022 3.12055 D4 -0.00296 0.00000 0.00000 -0.00007 -0.00007 -0.00303 D5 0.00071 0.00000 0.00000 -0.00070 -0.00070 0.00001 D6 -3.13610 0.00000 0.00000 -0.00053 -0.00053 -3.13663 D7 3.13742 0.00000 0.00000 -0.00070 -0.00070 3.13672 D8 0.00061 0.00000 0.00000 -0.00052 -0.00052 0.00009 D9 0.02362 0.00001 0.00000 0.00188 0.00188 0.02550 D10 2.98268 0.00003 0.00000 0.00234 0.00234 2.98502 D11 -3.13510 0.00000 0.00000 0.00173 0.00173 -3.13337 D12 -0.17604 0.00002 0.00000 0.00219 0.00219 -0.17385 D13 0.00249 -0.00001 0.00000 -0.00260 -0.00260 -0.00010 D14 2.96512 -0.00002 0.00000 -0.00303 -0.00303 2.96210 D15 -2.95950 -0.00002 0.00000 -0.00307 -0.00307 -2.96256 D16 0.00313 -0.00003 0.00000 -0.00350 -0.00350 -0.00036 D17 -0.09446 -0.00003 0.00000 -0.00070 -0.00070 -0.09516 D18 -2.16707 0.00004 0.00000 0.00486 0.00487 -2.16221 D19 2.68507 -0.00003 0.00000 -0.00230 -0.00230 2.68277 D20 2.86130 -0.00002 0.00000 -0.00024 -0.00024 2.86106 D21 0.78869 0.00006 0.00000 0.00532 0.00532 0.79401 D22 -0.64235 -0.00001 0.00000 -0.00184 -0.00184 -0.64419 D23 -0.02712 0.00001 0.00000 0.00179 0.00179 -0.02533 D24 3.13192 0.00000 0.00000 0.00142 0.00142 3.13333 D25 -2.98691 0.00002 0.00000 0.00234 0.00234 -2.98457 D26 0.17213 0.00002 0.00000 0.00197 0.00197 0.17410 D27 -2.86133 0.00001 0.00000 0.00011 0.00011 -2.86122 D28 -0.79443 0.00000 0.00000 0.00218 0.00218 -0.79225 D29 0.64505 -0.00002 0.00000 -0.00194 -0.00194 0.64311 D30 0.09509 0.00000 0.00000 -0.00036 -0.00036 0.09474 D31 2.16200 -0.00001 0.00000 0.00171 0.00171 2.16371 D32 -2.68172 -0.00003 0.00000 -0.00241 -0.00241 -2.68412 D33 0.02617 0.00000 0.00000 -0.00012 -0.00012 0.02604 D34 -3.12039 0.00000 0.00000 -0.00031 -0.00031 -3.12070 D35 -3.13362 0.00001 0.00000 0.00026 0.00026 -3.13336 D36 0.00301 0.00000 0.00000 0.00007 0.00007 0.00308 D37 -0.87733 -0.00003 0.00000 -0.00263 -0.00262 -0.87995 D38 -2.67261 -0.00010 0.00000 -0.01108 -0.01107 -2.68368 D39 1.02684 -0.00005 0.00000 -0.00525 -0.00525 1.02159 D40 -1.34456 -0.00002 0.00000 -0.00227 -0.00227 -1.34683 D41 -3.06161 0.00002 0.00000 -0.00027 -0.00027 -3.06188 D42 1.42630 -0.00005 0.00000 -0.00872 -0.00872 1.41758 D43 -1.15743 0.00001 0.00000 -0.00289 -0.00290 -1.16033 D44 2.75435 0.00003 0.00000 0.00009 0.00009 2.75444 D45 0.87812 0.00004 0.00000 0.00174 0.00175 0.87987 D46 2.68297 -0.00003 0.00000 -0.00197 -0.00198 2.68099 D47 -1.02518 0.00004 0.00000 0.00389 0.00389 -1.02129 D48 1.34557 0.00002 0.00000 0.00146 0.00145 1.34703 D49 3.05999 0.00004 0.00000 0.00239 0.00240 3.06239 D50 -1.41835 -0.00002 0.00000 -0.00132 -0.00133 -1.41968 D51 1.15669 0.00005 0.00000 0.00454 0.00454 1.16123 D52 -2.75574 0.00003 0.00000 0.00210 0.00210 -2.75364 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.025910 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-3.298844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.795975 -0.755692 0.446404 2 6 0 -1.739662 -1.412964 -0.090247 3 6 0 -0.614580 -0.693891 -0.674054 4 6 0 -0.640531 0.765184 -0.636342 5 6 0 -1.789965 1.412773 -0.017340 6 6 0 -2.821743 0.691567 0.483751 7 1 0 0.671835 -2.403024 -0.848011 8 1 0 -3.647723 -1.289792 0.866347 9 1 0 -1.702559 -2.501853 -0.118751 10 6 0 0.533735 -1.347429 -1.052295 11 6 0 0.483677 1.477607 -0.978885 12 1 0 -1.791550 2.502307 0.010465 13 1 0 -3.691524 1.172667 0.929963 14 1 0 0.584717 2.525517 -0.720539 15 16 0 1.851123 0.051458 0.327135 16 8 0 3.159042 0.086633 -0.239380 17 8 0 1.479905 0.008229 1.701208 18 1 0 1.171115 1.189254 -1.768450 19 1 0 1.209010 -0.994981 -1.826254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354916 0.000000 3 C 2.453107 1.457294 0.000000 4 C 2.851551 2.500127 1.459793 0.000000 5 C 2.435027 2.827125 2.500168 1.457304 0.000000 6 C 1.447970 2.435041 2.851592 2.453103 1.354915 7 H 4.051533 2.714727 2.146220 3.435789 4.616360 8 H 1.089536 2.137976 3.453678 3.940077 3.396472 9 H 2.136360 1.089894 2.181922 3.474095 3.916915 10 C 3.699084 2.469446 1.374338 2.452559 3.753589 11 C 4.216064 3.753440 2.452447 1.374309 2.469458 12 H 3.437073 3.916910 3.474120 2.181926 1.089890 13 H 2.180460 3.396481 3.940114 3.453682 2.137981 14 H 4.853572 4.616452 3.435849 2.146414 2.715106 15 S 4.718181 3.900317 2.763623 2.765145 3.902482 16 O 6.053267 5.125263 3.877935 3.880046 5.128413 17 O 4.521202 3.949014 3.243719 3.245516 3.951988 18 H 4.942286 4.249767 2.816495 2.177972 3.447367 19 H 4.611088 3.447186 2.178003 2.816890 4.250094 6 7 8 9 10 6 C 0.000000 7 H 4.853366 0.000000 8 H 2.180460 4.778796 0.000000 9 H 3.437079 2.485827 2.494629 0.000000 10 C 4.216180 1.084014 4.600989 2.684253 0.000000 11 C 3.699048 3.887393 5.303946 4.621207 2.826432 12 H 2.136370 5.555854 4.307891 5.006619 4.621350 13 H 1.089533 5.914868 2.463670 4.307885 5.304059 14 H 4.051870 4.930959 5.915094 5.555918 3.887463 15 S 4.719103 2.965833 5.685684 4.398507 2.365422 16 O 6.054638 3.571417 7.032014 5.509081 3.099935 17 O 4.522536 3.600783 5.354850 4.443067 3.211670 18 H 4.611183 3.741784 6.025696 4.960219 2.711805 19 H 4.942421 1.796692 5.561013 3.696412 1.085922 11 12 13 14 15 11 C 0.000000 12 H 2.684302 0.000000 13 H 4.600978 2.494659 0.000000 14 H 1.084005 2.486272 4.779184 0.000000 15 S 2.368438 4.401818 5.686954 2.970248 0.000000 16 O 3.104715 5.514187 7.033995 3.578662 1.425773 17 O 3.214723 4.447635 5.356717 3.605962 1.423991 18 H 1.085878 3.696759 5.561202 1.796546 2.479610 19 H 2.712532 4.960636 6.025833 3.742492 2.478795 16 17 18 19 16 O 0.000000 17 O 2.567397 0.000000 18 H 2.739650 3.678138 0.000000 19 H 2.736910 3.677336 2.185328 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 2.851486 0.726493 0.444978 2 6 0 1.799429 1.414068 -0.061199 3 6 0 0.654603 0.728180 -0.646549 4 6 0 0.656256 -0.731611 -0.644171 5 6 0 1.802676 -1.413052 -0.056722 6 6 0 2.853152 -0.721475 0.447277 7 1 0 -0.604789 2.462223 -0.761803 8 1 0 3.717713 1.236007 0.865852 9 1 0 1.780459 2.503795 -0.063090 10 6 0 -0.487385 1.409723 -0.993202 11 6 0 -0.484365 -1.416703 -0.988201 12 1 0 1.786116 -2.502814 -0.055056 13 1 0 3.720508 -1.227657 0.869836 14 1 0 -0.599742 -2.468726 -0.753675 15 16 0 -1.809834 0.000029 0.370289 16 8 0 -3.125603 0.000372 -0.178875 17 8 0 -1.419639 0.003813 1.739772 18 1 0 -1.177275 -1.097918 -1.761106 19 1 0 -1.178815 1.087404 -1.766029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056926 0.7015157 0.6549387 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 337.7413364050 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003065 -0.000475 -0.000849 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400184601403E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.000031305 0.000052496 0.000014303 2 6 0.000056771 0.000003952 -0.000044983 3 6 -0.000274850 0.000112258 0.000014825 4 6 -0.000109738 -0.000084605 0.000034568 5 6 0.000046796 -0.000001008 -0.000030292 6 6 -0.000020921 -0.000048373 0.000011629 7 1 0.000008942 -0.000023465 -0.000025914 8 1 0.000001831 0.000000508 0.000002082 9 1 0.000001356 0.000000917 0.000003360 10 6 0.000207400 0.000011339 0.000084755 11 6 0.000168653 -0.000059469 0.000044272 12 1 -0.000001436 -0.000000476 -0.000003248 13 1 0.000000635 -0.000000454 -0.000000798 14 1 -0.000000744 -0.000009559 0.000010787 15 16 -0.000011358 0.000016102 -0.000083112 16 8 -0.000025347 0.000026750 0.000010555 17 8 0.000011109 0.000008240 0.000002235 18 1 -0.000009038 0.000009135 -0.000010319 19 1 -0.000018755 -0.000014286 -0.000034705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274850 RMS 0.000062238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197304 RMS 0.000028810 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02859 0.00425 0.00543 0.00673 0.00793 Eigenvalues --- 0.00814 0.01039 0.01235 0.01384 0.01553 Eigenvalues --- 0.01710 0.01857 0.01949 0.02226 0.02311 Eigenvalues --- 0.02520 0.02873 0.03017 0.03062 0.03479 Eigenvalues --- 0.03672 0.04156 0.06489 0.07835 0.09257 Eigenvalues --- 0.10368 0.10909 0.11030 0.11056 0.11370 Eigenvalues --- 0.14788 0.14902 0.15869 0.22799 0.23491 Eigenvalues --- 0.26031 0.26182 0.26951 0.27051 0.27528 Eigenvalues --- 0.27980 0.31492 0.37360 0.38911 0.42772 Eigenvalues --- 0.49837 0.52725 0.56214 0.60339 0.63814 Eigenvalues --- 0.70488 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D29 D19 1 -0.57596 -0.47652 -0.29428 0.28621 -0.23991 D32 R22 A29 R21 A36 1 0.23562 -0.15154 0.11740 -0.09383 -0.08156 RFO step: Lambda0=5.088085220D-07 Lambda=-7.93304970D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124157 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00003 0.00000 0.00000 0.00000 2.56042 R2 2.73627 -0.00004 0.00000 0.00002 0.00002 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75389 -0.00004 0.00000 0.00001 0.00001 2.75389 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R6 2.75861 -0.00009 0.00000 0.00008 0.00008 2.75868 R7 2.59712 0.00020 0.00000 -0.00007 -0.00007 2.59705 R8 2.75391 -0.00003 0.00000 -0.00003 -0.00003 2.75388 R9 2.59707 0.00010 0.00000 -0.00001 -0.00001 2.59705 R10 2.56042 0.00003 0.00000 0.00000 0.00000 2.56042 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04849 0.00002 0.00000 -0.00002 -0.00002 2.04846 R14 4.47000 0.00000 0.00000 0.00551 0.00551 4.47551 R15 2.05210 0.00001 0.00000 -0.00007 -0.00006 2.05203 R16 2.04847 -0.00001 0.00000 0.00000 0.00000 2.04847 R17 4.47570 -0.00006 0.00000 -0.00157 -0.00157 4.47413 R18 2.05201 0.00000 0.00000 0.00005 0.00005 2.05206 R19 2.69432 -0.00003 0.00000 -0.00013 -0.00013 2.69419 R20 2.69095 0.00000 0.00000 -0.00010 -0.00010 2.69085 R21 4.68578 -0.00004 0.00000 -0.00053 -0.00053 4.68525 R22 4.68424 -0.00001 0.00000 0.00189 0.00189 4.68613 A1 2.10476 -0.00001 0.00000 0.00001 0.00001 2.10477 A2 2.12272 0.00001 0.00000 0.00001 0.00001 2.12273 A3 2.05569 0.00001 0.00000 -0.00001 -0.00001 2.05568 A4 2.11905 -0.00001 0.00000 -0.00003 -0.00003 2.11902 A5 2.11947 0.00000 0.00000 0.00003 0.00003 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A7 2.05908 0.00002 0.00000 0.00002 0.00002 2.05910 A8 2.11844 0.00003 0.00000 0.00013 0.00013 2.11857 A9 2.09123 -0.00006 0.00000 -0.00015 -0.00015 2.09109 A10 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 A11 2.09111 -0.00001 0.00000 -0.00005 -0.00005 2.09105 A12 2.11848 0.00000 0.00000 0.00010 0.00010 2.11859 A13 2.11903 0.00000 0.00000 -0.00001 -0.00001 2.11902 A14 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10475 -0.00001 0.00000 0.00002 0.00002 2.10477 A17 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05568 A18 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A19 2.11489 -0.00001 0.00000 0.00036 0.00036 2.11524 A20 1.59442 0.00005 0.00000 -0.00031 -0.00031 1.59412 A21 2.16686 0.00000 0.00000 0.00004 0.00004 2.16690 A22 1.97690 0.00000 0.00000 0.00113 0.00113 1.97804 A23 1.95104 -0.00001 0.00000 -0.00015 -0.00015 1.95089 A24 2.11527 -0.00002 0.00000 -0.00003 -0.00003 2.11524 A25 1.59350 0.00006 0.00000 0.00091 0.00091 1.59441 A26 2.16692 0.00001 0.00000 -0.00006 -0.00006 2.16686 A27 1.97889 -0.00002 0.00000 -0.00118 -0.00118 1.97771 A28 1.95087 0.00000 0.00000 0.00000 0.00000 1.95087 A29 1.27968 -0.00001 0.00000 -0.00077 -0.00077 1.27891 A30 1.86897 0.00001 0.00000 0.00058 0.00057 1.86955 A31 1.98186 0.00001 0.00000 0.00065 0.00065 1.98251 A32 1.18725 -0.00001 0.00000 -0.00085 -0.00085 1.18639 A33 1.87096 -0.00001 0.00000 -0.00178 -0.00178 1.86918 A34 1.98217 0.00000 0.00000 0.00022 0.00022 1.98238 A35 1.18705 -0.00001 0.00000 -0.00060 -0.00060 1.18645 A36 2.24375 0.00000 0.00000 0.00048 0.00048 2.24423 A37 1.47510 -0.00001 0.00000 -0.00158 -0.00158 1.47352 A38 1.47351 0.00001 0.00000 0.00035 0.00035 1.47386 A39 2.43095 0.00001 0.00000 0.00031 0.00031 2.43125 A40 2.43093 0.00001 0.00000 0.00035 0.00035 2.43128 A41 0.91283 -0.00002 0.00000 -0.00066 -0.00066 0.91217 D1 -0.02611 0.00000 0.00000 0.00011 0.00011 -0.02600 D2 3.13350 -0.00001 0.00000 -0.00003 -0.00003 3.13346 D3 3.12055 0.00000 0.00000 0.00014 0.00014 3.12069 D4 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D6 -3.13663 0.00000 0.00000 -0.00008 -0.00008 -3.13670 D7 3.13672 0.00000 0.00000 -0.00005 -0.00005 3.13667 D8 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D9 0.02550 0.00000 0.00000 -0.00012 -0.00012 0.02538 D10 2.98502 -0.00002 0.00000 -0.00012 -0.00012 2.98490 D11 -3.13337 0.00001 0.00000 0.00001 0.00001 -3.13335 D12 -0.17385 -0.00001 0.00000 0.00001 0.00001 -0.17383 D13 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00005 D14 2.96210 0.00000 0.00000 0.00032 0.00032 2.96241 D15 -2.96256 0.00001 0.00000 0.00003 0.00003 -2.96253 D16 -0.00036 0.00001 0.00000 0.00029 0.00029 -0.00007 D17 -0.09516 0.00002 0.00000 0.00059 0.00059 -0.09457 D18 -2.16221 -0.00001 0.00000 -0.00070 -0.00070 -2.16291 D19 2.68277 -0.00004 0.00000 0.00141 0.00141 2.68418 D20 2.86106 0.00001 0.00000 0.00061 0.00061 2.86167 D21 0.79401 -0.00003 0.00000 -0.00069 -0.00069 0.79333 D22 -0.64419 -0.00005 0.00000 0.00142 0.00142 -0.64277 D23 -0.02533 0.00000 0.00000 0.00002 0.00002 -0.02531 D24 3.13333 0.00000 0.00000 0.00009 0.00009 3.13342 D25 -2.98457 0.00000 0.00000 -0.00023 -0.00023 -2.98480 D26 0.17410 0.00000 0.00000 -0.00016 -0.00016 0.17393 D27 -2.86122 0.00000 0.00000 -0.00050 -0.00050 -2.86171 D28 -0.79225 0.00000 0.00000 -0.00131 -0.00131 -0.79356 D29 0.64311 0.00005 0.00000 -0.00015 -0.00015 0.64296 D30 0.09474 0.00000 0.00000 -0.00024 -0.00024 0.09450 D31 2.16371 0.00000 0.00000 -0.00105 -0.00105 2.16266 D32 -2.68412 0.00005 0.00000 0.00012 0.00012 -2.68401 D33 0.02604 0.00000 0.00000 -0.00004 -0.00004 0.02600 D34 -3.12070 0.00000 0.00000 0.00001 0.00001 -3.12069 D35 -3.13336 0.00000 0.00000 -0.00011 -0.00011 -3.13347 D36 0.00308 0.00000 0.00000 -0.00006 -0.00006 0.00302 D37 -0.87995 0.00000 0.00000 -0.00005 -0.00005 -0.88001 D38 -2.68368 0.00002 0.00000 0.00219 0.00219 -2.68149 D39 1.02159 0.00000 0.00000 -0.00020 -0.00020 1.02140 D40 -1.34683 0.00000 0.00000 -0.00027 -0.00027 -1.34710 D41 -3.06188 -0.00001 0.00000 -0.00066 -0.00066 -3.06254 D42 1.41758 0.00001 0.00000 0.00157 0.00157 1.41916 D43 -1.16033 -0.00001 0.00000 -0.00081 -0.00081 -1.16114 D44 2.75444 -0.00002 0.00000 -0.00088 -0.00088 2.75355 D45 0.87987 0.00000 0.00000 0.00013 0.00013 0.88000 D46 2.68099 0.00002 0.00000 0.00098 0.00098 2.68197 D47 -1.02129 0.00000 0.00000 -0.00028 -0.00028 -1.02156 D48 1.34703 0.00001 0.00000 -0.00005 -0.00005 1.34698 D49 3.06239 0.00000 0.00000 0.00020 0.00020 3.06258 D50 -1.41968 0.00001 0.00000 0.00104 0.00104 -1.41863 D51 1.16123 -0.00001 0.00000 -0.00021 -0.00021 1.16102 D52 -2.75364 0.00000 0.00000 0.00002 0.00002 -2.75362 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-1.422419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796536 -0.755716 0.446095 2 6 0 -1.740560 -1.413315 -0.090819 3 6 0 -0.615108 -0.694548 -0.674297 4 6 0 -0.640378 0.764566 -0.636101 5 6 0 -1.789515 1.412472 -0.016909 6 6 0 -2.821615 0.691555 0.483940 7 1 0 0.670831 -2.404120 -0.849489 8 1 0 -3.648514 -1.289540 0.865915 9 1 0 -1.703942 -2.502207 -0.119680 10 6 0 0.532978 -1.348302 -1.052717 11 6 0 0.484103 1.476517 -0.978696 12 1 0 -1.790647 2.502000 0.011190 13 1 0 -3.691192 1.172900 0.930289 14 1 0 0.585512 2.524411 -0.720432 15 16 0 1.851973 0.052753 0.327977 16 8 0 3.159246 0.090774 -0.239674 17 8 0 1.481392 0.010619 1.702201 18 1 0 1.171247 1.187925 -1.768466 19 1 0 1.209071 -0.995174 -1.825603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354917 0.000000 3 C 2.453090 1.457297 0.000000 4 C 2.851565 2.500179 1.459833 0.000000 5 C 2.435057 2.827177 2.500185 1.457291 0.000000 6 C 1.447982 2.435057 2.851573 2.453083 1.354917 7 H 4.051964 2.715158 2.146385 3.435896 4.616586 8 H 1.089534 2.137978 3.453668 3.940087 3.396487 9 H 2.136375 1.089890 2.181923 3.474142 3.916963 10 C 3.699089 2.469504 1.374299 2.452457 3.753498 11 C 4.216098 3.753475 2.452437 1.374301 2.469509 12 H 3.437101 3.916963 3.474148 2.181921 1.089890 13 H 2.180461 3.396488 3.940095 3.453661 2.137978 14 H 4.853686 4.616569 3.435887 2.146386 2.715163 15 S 4.719769 3.902697 2.765774 2.765491 3.902335 16 O 6.054598 5.127625 3.879610 3.879213 5.127060 17 O 4.523908 3.952655 3.246585 3.246229 3.952134 18 H 4.942199 4.249655 2.816377 2.177951 3.447389 19 H 4.611165 3.447411 2.177960 2.816392 4.249665 6 7 8 9 10 6 C 0.000000 7 H 4.853701 0.000000 8 H 2.180460 4.779293 0.000000 9 H 3.437101 2.486320 2.494658 0.000000 10 C 4.216115 1.084001 4.601030 2.684375 0.000000 11 C 3.699086 3.887275 5.303978 4.621222 2.826211 12 H 2.136375 5.556047 4.307900 5.006669 4.621250 13 H 1.089534 5.915228 2.463652 4.307901 5.303997 14 H 4.051961 4.930959 5.915210 5.556024 3.887297 15 S 4.719620 2.969470 5.687398 4.401449 2.368337 16 O 6.054358 3.576113 7.033718 5.512580 3.103105 17 O 4.523682 3.605426 5.357773 4.447460 3.214923 18 H 4.611146 3.741354 6.025604 4.960069 2.711481 19 H 4.942213 1.796561 5.561210 3.696886 1.085888 11 12 13 14 15 11 C 0.000000 12 H 2.684395 0.000000 13 H 4.601032 2.494658 0.000000 14 H 1.084005 2.486344 4.779295 0.000000 15 S 2.367608 4.400891 5.687195 2.968531 0.000000 16 O 3.102068 5.511659 7.033371 3.574608 1.425705 17 O 3.214133 4.446655 5.357459 3.604289 1.423937 18 H 1.085905 3.696861 5.561189 1.796568 2.479330 19 H 2.711473 4.960074 6.025617 3.741351 2.479795 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 2.737350 3.678012 0.000000 19 H 2.738181 3.678475 2.184174 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 2.852786 0.723486 0.446770 2 6 0 1.801780 1.413488 -0.058286 3 6 0 0.656110 0.730271 -0.645118 4 6 0 0.655803 -0.729562 -0.645631 5 6 0 1.801199 -1.413689 -0.059343 6 6 0 2.852494 -0.724496 0.446220 7 1 0 -0.601262 2.466150 -0.757839 8 1 0 3.719598 1.230985 0.868868 9 1 0 1.784249 2.503237 -0.058018 10 6 0 -0.484974 1.413840 -0.990600 11 6 0 -0.485616 -1.412371 -0.991519 12 1 0 1.783231 -2.503431 -0.059908 13 1 0 3.719109 -1.232666 0.867914 14 1 0 -0.602338 -2.464809 -0.759533 15 16 0 -1.810577 -0.000019 0.370577 16 8 0 -3.125650 -0.000068 -0.180074 17 8 0 -1.421315 -0.000840 1.740274 18 1 0 -1.177790 -1.090945 -1.764028 19 1 0 -1.177344 1.093229 -1.763248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051835 0.7011982 0.6547289 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 337.7167339142 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001261 0.000103 0.000283 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176134764E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.000001569 -0.000001120 -0.000000392 2 6 -0.000002048 -0.000000275 0.000002178 3 6 0.000018279 -0.000012087 -0.000010228 4 6 -0.000008947 0.000002387 -0.000008210 5 6 -0.000000103 -0.000000078 0.000000016 6 6 0.000000343 -0.000000137 0.000000112 7 1 -0.000000867 0.000002355 0.000004467 8 1 -0.000000004 0.000000056 -0.000000302 9 1 -0.000000515 0.000000152 -0.000000674 10 6 -0.000017161 0.000000728 0.000009666 11 6 0.000000021 0.000014810 0.000003006 12 1 -0.000000004 -0.000000110 -0.000000045 13 1 -0.000000028 -0.000000008 -0.000000119 14 1 -0.000002900 0.000000829 0.000002021 15 16 -0.000002244 -0.000006304 -0.000015762 16 8 0.000008939 -0.000005091 0.000000455 17 8 0.000002384 -0.000002363 -0.000001978 18 1 -0.000001452 0.000000450 0.000001272 19 1 0.000004737 0.000005806 0.000014517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018279 RMS 0.000006060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016367 RMS 0.000003410 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03082 0.00424 0.00532 0.00720 0.00814 Eigenvalues --- 0.00918 0.01040 0.01236 0.01386 0.01623 Eigenvalues --- 0.01723 0.01868 0.01971 0.02228 0.02312 Eigenvalues --- 0.02545 0.02873 0.03017 0.03055 0.03465 Eigenvalues --- 0.03676 0.04153 0.06465 0.07836 0.09242 Eigenvalues --- 0.10368 0.10909 0.11030 0.11056 0.11370 Eigenvalues --- 0.14788 0.14902 0.15869 0.22799 0.23487 Eigenvalues --- 0.26032 0.26182 0.26952 0.27051 0.27528 Eigenvalues --- 0.27980 0.31504 0.37360 0.38911 0.42773 Eigenvalues --- 0.49831 0.52724 0.56214 0.60330 0.63814 Eigenvalues --- 0.70489 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D29 D19 1 -0.57535 -0.48534 -0.29521 0.28527 -0.24195 D32 R22 A29 R21 R7 1 0.23680 -0.13789 0.11593 -0.08865 0.08149 RFO step: Lambda0=3.953192790D-10 Lambda=-5.40158830D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034592 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75390 R5 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75868 0.00001 0.00000 0.00002 0.00002 2.75870 R7 2.59705 -0.00002 0.00000 -0.00002 -0.00002 2.59703 R8 2.75388 0.00000 0.00000 0.00002 0.00002 2.75390 R9 2.59705 0.00001 0.00000 -0.00002 -0.00002 2.59704 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04846 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47551 0.00000 0.00000 -0.00046 -0.00046 4.47505 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47413 0.00001 0.00000 0.00081 0.00081 4.47494 R18 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R19 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69084 R21 4.68525 0.00000 0.00000 -0.00013 -0.00013 4.68513 R22 4.68613 -0.00002 0.00000 -0.00089 -0.00089 4.68524 A1 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A5 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11852 A9 2.09109 0.00000 0.00000 0.00006 0.00006 2.09114 A10 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A11 2.09105 0.00000 0.00000 0.00009 0.00009 2.09114 A12 2.11859 0.00000 0.00000 -0.00007 -0.00007 2.11852 A13 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A14 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A15 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 0.00000 0.00000 -0.00002 -0.00002 2.11522 A20 1.59412 0.00001 0.00000 0.00038 0.00038 1.59449 A21 2.16690 0.00000 0.00000 -0.00002 -0.00002 2.16688 A22 1.97804 0.00000 0.00000 -0.00014 -0.00014 1.97789 A23 1.95089 0.00000 0.00000 0.00003 0.00003 1.95091 A24 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A25 1.59441 0.00000 0.00000 0.00011 0.00011 1.59452 A26 2.16686 0.00000 0.00000 0.00003 0.00003 2.16688 A27 1.97771 0.00000 0.00000 0.00016 0.00016 1.97787 A28 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A29 1.27891 0.00000 0.00000 0.00003 0.00003 1.27894 A30 1.86955 0.00000 0.00000 -0.00018 -0.00018 1.86936 A31 1.98251 0.00000 0.00000 -0.00010 -0.00010 1.98241 A32 1.18639 0.00000 0.00000 0.00020 0.00020 1.18660 A33 1.86918 0.00001 0.00000 0.00031 0.00031 1.86948 A34 1.98238 0.00000 0.00000 -0.00002 -0.00002 1.98236 A35 1.18645 0.00000 0.00000 0.00015 0.00015 1.18660 A36 2.24423 0.00000 0.00000 -0.00001 -0.00001 2.24422 A37 1.47352 0.00000 0.00000 0.00018 0.00018 1.47370 A38 1.47386 0.00000 0.00000 -0.00023 -0.00023 1.47363 A39 2.43125 0.00000 0.00000 -0.00005 -0.00005 2.43121 A40 2.43128 0.00000 0.00000 -0.00003 -0.00003 2.43125 A41 0.91217 0.00000 0.00000 0.00026 0.00026 0.91242 D1 -0.02600 0.00000 0.00000 0.00001 0.00001 -0.02599 D2 3.13346 0.00000 0.00000 0.00002 0.00002 3.13349 D3 3.12069 0.00000 0.00000 0.00000 0.00000 3.12069 D4 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 -3.13670 0.00000 0.00000 -0.00001 -0.00001 -3.13672 D7 3.13667 0.00000 0.00000 0.00001 0.00001 3.13668 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 0.02538 0.00000 0.00000 -0.00001 -0.00001 0.02537 D10 2.98490 0.00000 0.00000 -0.00004 -0.00004 2.98485 D11 -3.13335 0.00000 0.00000 -0.00003 -0.00003 -3.13338 D12 -0.17383 0.00000 0.00000 -0.00006 -0.00006 -0.17389 D13 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D14 2.96241 0.00000 0.00000 -0.00001 -0.00001 2.96240 D15 -2.96253 0.00000 0.00000 0.00005 0.00005 -2.96248 D16 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D17 -0.09457 0.00000 0.00000 -0.00002 -0.00002 -0.09459 D18 -2.16291 0.00000 0.00000 -0.00010 -0.00010 -2.16301 D19 2.68418 0.00000 0.00000 -0.00006 -0.00006 2.68412 D20 2.86167 0.00000 0.00000 -0.00006 -0.00006 2.86161 D21 0.79333 0.00000 0.00000 -0.00014 -0.00014 0.79319 D22 -0.64277 0.00000 0.00000 -0.00010 -0.00010 -0.64287 D23 -0.02531 0.00000 0.00000 0.00000 0.00000 -0.02531 D24 3.13342 0.00000 0.00000 0.00002 0.00002 3.13344 D25 -2.98480 0.00000 0.00000 0.00000 0.00000 -2.98480 D26 0.17393 0.00000 0.00000 0.00002 0.00002 0.17396 D27 -2.86171 0.00000 0.00000 0.00013 0.00013 -2.86158 D28 -0.79356 0.00001 0.00000 0.00039 0.00039 -0.79316 D29 0.64296 0.00000 0.00000 -0.00006 -0.00006 0.64291 D30 0.09450 0.00000 0.00000 0.00012 0.00012 0.09462 D31 2.16266 0.00000 0.00000 0.00038 0.00038 2.16304 D32 -2.68401 0.00000 0.00000 -0.00007 -0.00007 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D35 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D36 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -0.88001 0.00000 0.00000 0.00035 0.00035 -0.87966 D38 -2.68149 0.00000 0.00000 -0.00003 -0.00003 -2.68152 D39 1.02140 0.00000 0.00000 0.00036 0.00036 1.02175 D40 -1.34710 0.00000 0.00000 0.00035 0.00035 -1.34675 D41 -3.06254 0.00000 0.00000 0.00022 0.00022 -3.06232 D42 1.41916 0.00000 0.00000 -0.00016 -0.00016 1.41900 D43 -1.16114 0.00000 0.00000 0.00023 0.00023 -1.16091 D44 2.75355 0.00000 0.00000 0.00022 0.00022 2.75377 D45 0.88000 -0.00001 0.00000 -0.00036 -0.00036 0.87965 D46 2.68197 -0.00001 0.00000 -0.00061 -0.00061 2.68135 D47 -1.02156 0.00000 0.00000 -0.00026 -0.00026 -1.02183 D48 1.34698 -0.00001 0.00000 -0.00026 -0.00026 1.34672 D49 3.06258 0.00000 0.00000 -0.00027 -0.00027 3.06231 D50 -1.41863 0.00000 0.00000 -0.00053 -0.00053 -1.41917 D51 1.16102 0.00000 0.00000 -0.00018 -0.00018 1.16084 D52 -2.75362 0.00000 0.00000 -0.00018 -0.00018 -2.75380 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-2.681022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3676 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5946 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6233 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4111 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9779 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3853 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8086 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.386 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4109 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1435 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5945 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6233 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1946 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3361 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1542 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3331 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7776 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1942 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3531 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3147 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7766 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.2761 -DE/DX = 0.0 ! ! A30 A(10,15,16) 107.1171 -DE/DX = 0.0 ! ! A31 A(10,15,17) 113.5895 -DE/DX = 0.0 ! ! A32 A(10,15,18) 67.9754 -DE/DX = 0.0 ! ! A33 A(11,15,16) 107.096 -DE/DX = 0.0 ! ! A34 A(11,15,17) 113.5821 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9784 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.585 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4264 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4458 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3006 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3018 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2633 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5343 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8024 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1735 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7198 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7177 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4541 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0219 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5278 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.96 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0028 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7338 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7407 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0041 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4185 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.9258 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7921 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9615 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4542 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8279 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4502 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.532 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0165 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9657 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9641 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4674 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.839 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4145 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9112 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.7824 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8023 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5346 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1733 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4206 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -153.6382 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 58.5217 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.183 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4707 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) 81.3117 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) -66.5283 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7669 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4203 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) 153.6655 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) -58.5313 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1764 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4731 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -81.2817 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 66.5215 -DE/DX = 0.0 ! ! D52 D(14,11,15,19) -157.7708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796536 -0.755716 0.446095 2 6 0 -1.740560 -1.413315 -0.090819 3 6 0 -0.615108 -0.694548 -0.674297 4 6 0 -0.640378 0.764566 -0.636101 5 6 0 -1.789515 1.412472 -0.016909 6 6 0 -2.821615 0.691555 0.483940 7 1 0 0.670831 -2.404120 -0.849489 8 1 0 -3.648514 -1.289540 0.865915 9 1 0 -1.703942 -2.502207 -0.119680 10 6 0 0.532978 -1.348302 -1.052717 11 6 0 0.484103 1.476517 -0.978696 12 1 0 -1.790647 2.502000 0.011190 13 1 0 -3.691192 1.172900 0.930289 14 1 0 0.585512 2.524411 -0.720432 15 16 0 1.851973 0.052753 0.327977 16 8 0 3.159246 0.090774 -0.239674 17 8 0 1.481392 0.010619 1.702201 18 1 0 1.171247 1.187925 -1.768466 19 1 0 1.209071 -0.995174 -1.825603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354917 0.000000 3 C 2.453090 1.457297 0.000000 4 C 2.851565 2.500179 1.459833 0.000000 5 C 2.435057 2.827177 2.500185 1.457291 0.000000 6 C 1.447982 2.435057 2.851573 2.453083 1.354917 7 H 4.051964 2.715158 2.146385 3.435896 4.616586 8 H 1.089534 2.137978 3.453668 3.940087 3.396487 9 H 2.136375 1.089890 2.181923 3.474142 3.916963 10 C 3.699089 2.469504 1.374299 2.452457 3.753498 11 C 4.216098 3.753475 2.452437 1.374301 2.469509 12 H 3.437101 3.916963 3.474148 2.181921 1.089890 13 H 2.180461 3.396488 3.940095 3.453661 2.137978 14 H 4.853686 4.616569 3.435887 2.146386 2.715163 15 S 4.719769 3.902697 2.765774 2.765491 3.902335 16 O 6.054598 5.127625 3.879610 3.879213 5.127060 17 O 4.523908 3.952655 3.246585 3.246229 3.952134 18 H 4.942199 4.249655 2.816377 2.177951 3.447389 19 H 4.611165 3.447411 2.177960 2.816392 4.249665 6 7 8 9 10 6 C 0.000000 7 H 4.853701 0.000000 8 H 2.180460 4.779293 0.000000 9 H 3.437101 2.486320 2.494658 0.000000 10 C 4.216115 1.084001 4.601030 2.684375 0.000000 11 C 3.699086 3.887275 5.303978 4.621222 2.826211 12 H 2.136375 5.556047 4.307900 5.006669 4.621250 13 H 1.089534 5.915228 2.463652 4.307901 5.303997 14 H 4.051961 4.930959 5.915210 5.556024 3.887297 15 S 4.719620 2.969470 5.687398 4.401449 2.368337 16 O 6.054358 3.576113 7.033718 5.512580 3.103105 17 O 4.523682 3.605426 5.357773 4.447460 3.214923 18 H 4.611146 3.741354 6.025604 4.960069 2.711481 19 H 4.942213 1.796561 5.561210 3.696886 1.085888 11 12 13 14 15 11 C 0.000000 12 H 2.684395 0.000000 13 H 4.601032 2.494658 0.000000 14 H 1.084005 2.486344 4.779295 0.000000 15 S 2.367608 4.400891 5.687195 2.968531 0.000000 16 O 3.102068 5.511659 7.033371 3.574608 1.425705 17 O 3.214133 4.446655 5.357459 3.604289 1.423937 18 H 1.085905 3.696861 5.561189 1.796568 2.479330 19 H 2.711473 4.960074 6.025617 3.741351 2.479795 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 2.737350 3.678012 0.000000 19 H 2.738181 3.678475 2.184174 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 2.852786 0.723486 0.446770 2 6 0 1.801780 1.413488 -0.058286 3 6 0 0.656110 0.730271 -0.645118 4 6 0 0.655803 -0.729562 -0.645631 5 6 0 1.801199 -1.413689 -0.059343 6 6 0 2.852494 -0.724496 0.446220 7 1 0 -0.601262 2.466150 -0.757839 8 1 0 3.719598 1.230985 0.868868 9 1 0 1.784249 2.503237 -0.058018 10 6 0 -0.484974 1.413840 -0.990600 11 6 0 -0.485616 -1.412371 -0.991519 12 1 0 1.783231 -2.503431 -0.059908 13 1 0 3.719109 -1.232666 0.867914 14 1 0 -0.602338 -2.464809 -0.759533 15 16 0 -1.810577 -0.000019 0.370577 16 8 0 -3.125650 -0.000068 -0.180074 17 8 0 -1.421315 -0.000840 1.740274 18 1 0 -1.177790 -1.090945 -1.764028 19 1 0 -1.177344 1.093229 -1.763248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051835 0.7011982 0.6547289 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -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 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 1 1 C 1S 0.00848 0.29613 -0.04790 0.38779 -0.17278 2 1PX -0.00570 -0.09897 0.01419 -0.03800 0.07631 3 1PY -0.00161 -0.04473 0.00724 -0.06441 -0.11996 4 1PZ -0.00227 -0.04785 0.00740 -0.01984 0.03663 5 2 C 1S 0.01807 0.32670 -0.04908 0.17470 -0.38237 6 1PX -0.00965 -0.01730 -0.00023 0.15215 0.03735 7 1PY -0.00713 -0.11649 0.01667 -0.06361 0.00330 8 1PZ -0.00276 -0.00819 0.00172 0.06941 0.01756 9 3 C 1S 0.06068 0.41302 -0.05967 -0.25019 -0.30077 10 1PX -0.02542 0.02942 -0.00348 0.18557 -0.00031 11 1PY -0.01005 -0.06038 0.00582 0.02704 -0.20437 12 1PZ 0.00349 0.03332 0.00416 0.06587 -0.01905 13 4 C 1S 0.06071 0.41304 -0.05967 -0.25025 0.30068 14 1PX -0.02545 0.02945 -0.00348 0.18558 0.00025 15 1PY 0.01004 0.06034 -0.00582 -0.02712 -0.20439 16 1PZ 0.00350 0.03336 0.00416 0.06585 0.01892 17 5 C 1S 0.01808 0.32671 -0.04908 0.17465 0.38238 18 1PX -0.00966 -0.01726 -0.00023 0.15220 -0.03730 19 1PY 0.00714 0.11650 -0.01667 0.06350 0.00334 20 1PZ -0.00276 -0.00811 0.00171 0.06946 -0.01754 21 6 C 1S 0.00848 0.29614 -0.04790 0.38777 0.17286 22 1PX -0.00570 -0.09895 0.01419 -0.03796 -0.07635 23 1PY 0.00162 0.04480 -0.00725 0.06446 -0.11988 24 1PZ -0.00227 -0.04781 0.00739 -0.01979 -0.03672 25 7 H 1S 0.02306 0.06506 -0.01686 -0.10626 -0.14077 26 8 H 1S 0.00150 0.08380 -0.01419 0.14412 -0.06973 27 9 H 1S 0.00608 0.09959 -0.01541 0.04587 -0.17474 28 10 C 1S 0.06745 0.19936 -0.05042 -0.31635 -0.30272 29 1PX -0.00848 0.08851 0.00019 -0.05474 -0.09979 30 1PY -0.02724 -0.06522 0.01344 0.07969 -0.00181 31 1PZ 0.01846 0.02933 0.00667 -0.00866 -0.03429 32 11 C 1S 0.06756 0.19937 -0.05046 -0.31644 0.30264 33 1PX -0.00850 0.08855 0.00021 -0.05479 0.09977 34 1PY 0.02724 0.06516 -0.01344 -0.07967 -0.00190 35 1PZ 0.01852 0.02937 0.00667 -0.00872 0.03428 36 12 H 1S 0.00609 0.09959 -0.01541 0.04585 0.17474 37 13 H 1S 0.00150 0.08380 -0.01419 0.14412 0.06977 38 14 H 1S 0.02311 0.06507 -0.01688 -0.10630 0.14074 39 15 S 1S 0.63389 -0.02779 -0.00739 -0.02250 -0.00001 40 1PX -0.15139 0.12087 0.30240 -0.09623 0.00004 41 1PY -0.00018 0.00000 -0.00014 -0.00001 -0.04854 42 1PZ 0.14322 0.00142 0.36658 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00925 0.01605 -0.00001 45 1D-1 -0.00006 0.00000 -0.00007 -0.00001 0.00367 46 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 -0.00002 0.00000 -0.00448 48 16 O 1S 0.42852 -0.15850 -0.57010 0.08781 -0.00005 49 1PX 0.22786 -0.04869 -0.17942 0.00867 0.00000 50 1PY -0.00002 0.00000 -0.00002 0.00000 -0.01147 51 1PZ 0.12370 -0.03188 -0.04352 0.03046 -0.00002 52 17 O 1S 0.44560 0.02149 0.58787 0.06692 -0.00004 53 1PX -0.09700 0.01912 -0.02880 -0.02637 0.00001 54 1PY 0.00013 0.00000 0.00012 0.00001 -0.01148 55 1PZ -0.24609 -0.00880 -0.18223 -0.00624 0.00000 56 18 H 1S 0.03846 0.06966 -0.03633 -0.14308 0.09381 57 19 H 1S 0.03841 0.06965 -0.03630 -0.14305 -0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.28039 0.29487 0.10219 -0.24453 -0.03329 2 1PX 0.06402 0.15311 0.10908 -0.06773 -0.05657 3 1PY -0.18573 -0.11625 -0.20265 -0.15075 0.03160 4 1PZ 0.03176 0.07636 0.05048 -0.03397 -0.02271 5 2 C 1S -0.28196 -0.18683 -0.29078 0.12667 0.03933 6 1PX -0.16704 0.14966 -0.01811 -0.26162 0.01143 7 1PY 0.01305 0.01747 -0.19786 0.01180 -0.01229 8 1PZ -0.07696 0.07986 -0.01361 -0.13104 0.01585 9 3 C 1S 0.13126 -0.19804 0.20638 0.21127 -0.03001 10 1PX -0.15855 -0.21368 -0.04189 0.13368 0.03319 11 1PY 0.08672 0.07081 -0.31041 0.12587 -0.04779 12 1PZ -0.05865 -0.08261 -0.03375 0.06295 0.05912 13 4 C 1S -0.13117 -0.19810 0.20639 -0.21140 -0.02912 14 1PX 0.15861 -0.21370 -0.04176 -0.13345 0.03383 15 1PY 0.08662 -0.07061 0.31045 0.12621 0.04722 16 1PZ 0.05869 -0.08264 -0.03353 -0.06257 0.05947 17 5 C 1S 0.28199 -0.18681 -0.29078 -0.12649 0.03992 18 1PX 0.16700 0.14971 -0.01804 0.26167 0.01030 19 1PY 0.01292 -0.01759 0.19787 0.01166 0.01222 20 1PZ 0.07694 0.07988 -0.01347 0.13111 0.01529 21 6 C 1S 0.28032 0.29494 0.10218 0.24436 -0.03436 22 1PX -0.06411 0.15316 0.10916 0.06740 -0.05691 23 1PY -0.18570 0.11609 0.20258 -0.15095 -0.03090 24 1PZ -0.03192 0.07644 0.05063 0.03375 -0.02290 25 7 H 1S 0.16444 0.13490 -0.18090 -0.15867 -0.06230 26 8 H 1S -0.13798 0.18815 0.05354 -0.19411 -0.03953 27 9 H 1S -0.11674 -0.07305 -0.24978 0.06687 0.00909 28 10 C 1S 0.35982 0.28080 -0.16839 -0.24363 -0.08773 29 1PX 0.03081 -0.10638 0.06141 0.20036 -0.07035 30 1PY 0.00315 0.01007 -0.17414 -0.06901 -0.05480 31 1PZ 0.00224 -0.04935 0.01179 0.08773 0.04760 32 11 C 1S -0.35981 0.28074 -0.16840 0.24318 -0.08889 33 1PX -0.03077 -0.10643 0.06150 -0.20070 -0.06951 34 1PY 0.00317 -0.00998 0.17411 -0.06861 0.05515 35 1PZ -0.00224 -0.04935 0.01191 -0.08754 0.04810 36 12 H 1S 0.11675 -0.07304 -0.24977 -0.06683 0.00941 37 13 H 1S 0.13794 0.18819 0.05354 0.19392 -0.04039 38 14 H 1S -0.16444 0.13487 -0.18090 0.15836 -0.06306 39 15 S 1S -0.00003 0.09477 -0.00698 0.00112 0.50448 40 1PX -0.00007 0.08004 0.00409 0.00020 0.06770 41 1PY 0.06998 0.00000 0.00004 -0.09158 0.00026 42 1PZ 0.00008 -0.07204 0.00409 -0.00022 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1S 1.13338 29 1PX 1.05872 30 1PY 1.13167 31 1PZ 1.08879 32 11 C 1S 1.13338 33 1PX 1.05872 34 1PY 1.13179 35 1PZ 1.08881 36 12 H 1S 0.84451 37 13 H 1S 0.84978 38 14 H 1S 0.83411 39 15 S 1S 1.80175 40 1PX 0.81606 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10730 44 1D+1 0.20229 45 1D-1 0.05504 46 1D+2 0.06775 47 1D-2 0.04652 48 16 O 1S 1.87418 49 1PX 1.51512 50 1PY 1.64442 51 1PZ 1.63916 52 17 O 1S 1.87481 53 1PX 1.66806 54 1PY 1.63620 55 1PZ 1.46486 56 18 H 1S 0.82428 57 19 H 1S 0.82432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834130 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412563 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412699 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834109 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659544 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643922 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824282 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824317 Mulliken charges: 1 1 C -0.125529 2 C -0.172148 3 C 0.051148 4 C 0.051226 5 C -0.172183 6 C -0.125491 7 H 0.165870 8 H 0.150227 9 H 0.155483 10 C -0.412563 11 C -0.412699 12 H 0.155489 13 H 0.150225 14 H 0.165891 15 S 1.340456 16 O -0.672880 17 O -0.643922 18 H 0.175718 19 H 0.175683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024698 2 C -0.016665 3 C 0.051148 4 C 0.051226 5 C -0.016694 6 C 0.024734 10 C -0.071010 11 C -0.071090 15 S 1.340456 16 O -0.672880 17 O -0.643922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2212 Y= 0.0023 Z= -1.9534 Tot= 3.7672 N-N= 3.377167339142D+02 E-N=-6.035323863649D+02 KE=-3.434136390697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911287 2 O -1.109521 -1.101008 3 O -1.091790 -0.871290 4 O -1.031677 -1.024900 5 O -0.997318 -1.002855 6 O -0.910136 -0.910246 7 O -0.858973 -0.859483 8 O -0.782175 -0.777059 9 O -0.736729 -0.735604 10 O -0.731249 -0.607866 11 O -0.640869 -0.624422 12 O -0.619886 -0.575845 13 O -0.601191 -0.606868 14 O -0.554965 -0.472089 15 O -0.552544 -0.402987 16 O -0.541595 -0.426784 17 O -0.537174 -0.520011 18 O -0.532715 -0.426777 19 O -0.521911 -0.533824 20 O -0.512249 -0.481297 21 O -0.481916 -0.442142 22 O -0.466788 -0.448291 23 O -0.443614 -0.438849 24 O -0.435141 -0.269256 25 O -0.431658 -0.268674 26 O -0.415214 -0.381814 27 O -0.398897 -0.404879 28 O -0.329459 -0.307745 29 O -0.329410 -0.336529 30 V -0.054841 -0.293505 31 V -0.015579 -0.176842 32 V 0.016252 -0.263529 33 V 0.027784 -0.230580 34 V 0.046746 -0.097464 35 V 0.082056 -0.238588 36 V 0.102051 -0.037331 37 V 0.130771 -0.214235 38 V 0.134071 -0.206932 39 V 0.148564 -0.229270 40 V 0.159660 -0.196002 41 V 0.169935 -0.217935 42 V 0.175800 -0.197586 43 V 0.183568 -0.207587 44 V 0.196614 -0.235342 45 V 0.197520 -0.222742 46 V 0.201914 -0.240599 47 V 0.204244 -0.244163 48 V 0.208172 -0.268415 49 V 0.213882 -0.230415 50 V 0.215103 -0.230321 51 V 0.215321 -0.232411 52 V 0.220601 -0.224937 53 V 0.289543 -0.077389 54 V 0.292946 -0.123737 55 V 0.301234 -0.085598 56 V 0.302120 -0.106765 57 V 0.337427 -0.036240 Total kinetic energy from orbitals=-3.434136390697D+01 1\1\GINC-CX1-103-4-3\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Oct-2017\0\\ # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint\\Title Card Required\\0,1\C,-2.7965362428,-0.755715504 3,0.4460949453\C,-1.7405599976,-1.413314595,-0.0908188449\C,-0.6151079 993,-0.6945482913,-0.6742969576\C,-0.6403782741,0.7645662184,-0.636100 5784\C,-1.789515249,1.4124722202,-0.0169087961\C,-2.8216146404,0.69155 50418,0.4839400657\H,0.6708305927,-2.4041203769,-0.8494889286\H,-3.648 5143674,-1.2895404358,0.8659146203\H,-1.7039419203,-2.5022071206,-0.11 96799801\C,0.5329779929,-1.3483019191,-1.0527173741\C,0.4841031263,1.4 7651677,-0.9786958807\H,-1.790646858,2.5019998043,0.0111895708\H,-3.69 11916529,1.1729001143,0.930288953\H,0.5855124582,2.524411336,-0.720431 8253\S,1.851973401,0.0527533989,0.3279770162\O,3.1592457393,0.09077365 79,-0.2396737799\O,1.4813922176,0.0106192332,1.702201011\H,1.171247365 ,1.1879250847,-1.7684661126\H,1.2090707288,-0.9951737369,-1.8256030642 \\Version=ES64L-G09RevD.01\State=1-A\HF=0.0040018\RMSD=3.822e-09\RMSF= 6.060e-06\Dipole=-1.2774366,-0.0033482,-0.7516008\PG=C01 [X(C8H8O2S1)] \\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 16:52:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7965362428,-0.7557155043,0.4460949453 C,0,-1.7405599976,-1.413314595,-0.0908188449 C,0,-0.6151079993,-0.6945482913,-0.6742969576 C,0,-0.6403782741,0.7645662184,-0.6361005784 C,0,-1.789515249,1.4124722202,-0.0169087961 C,0,-2.8216146404,0.6915550418,0.4839400657 H,0,0.6708305927,-2.4041203769,-0.8494889286 H,0,-3.6485143674,-1.2895404358,0.8659146203 H,0,-1.7039419203,-2.5022071206,-0.1196799801 C,0,0.5329779929,-1.3483019191,-1.0527173741 C,0,0.4841031263,1.47651677,-0.9786958807 H,0,-1.790646858,2.5019998043,0.0111895708 H,0,-3.6911916529,1.1729001143,0.930288953 H,0,0.5855124582,2.524411336,-0.7204318253 S,0,1.851973401,0.0527533989,0.3279770162 O,0,3.1592457393,0.0907736579,-0.2396737799 O,0,1.4813922176,0.0106192332,1.702201011 H,0,1.171247365,1.1879250847,-1.7684661126 H,0,1.2090707288,-0.9951737369,-1.8256030642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3683 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.3676 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4798 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5946 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6233 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4111 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4381 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1433 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9779 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3853 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8104 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8086 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.386 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4109 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1435 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5945 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6233 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1946 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.3361 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.1542 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3331 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.7776 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.1942 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 91.3531 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.1517 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.3147 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7766 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 73.2761 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 107.1171 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 113.5895 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 67.9754 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 107.096 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 113.5821 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.9784 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.585 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.4264 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4458 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3006 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.3018 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2633 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5343 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8024 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1735 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7198 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7177 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0011 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4541 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0219 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5278 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.96 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0028 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7338 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7407 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0041 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4185 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -123.9258 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7921 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.9615 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 45.4542 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.8279 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4502 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.532 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0165 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9657 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -163.9641 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -45.4674 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 36.839 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4145 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 123.9112 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -153.7824 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8023 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5346 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1733 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -50.4206 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -153.6382 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 58.5217 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -77.183 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -175.4707 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) 81.3117 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) -66.5283 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 157.7669 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 50.4203 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) 153.6655 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) -58.5313 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 77.1764 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 175.4731 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -81.2817 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) 66.5215 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -157.7708 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 -2.796536 -0.755716 0.446095 2 6 0 -1.740560 -1.413315 -0.090819 3 6 0 -0.615108 -0.694548 -0.674297 4 6 0 -0.640378 0.764566 -0.636101 5 6 0 -1.789515 1.412472 -0.016909 6 6 0 -2.821615 0.691555 0.483940 7 1 0 0.670831 -2.404120 -0.849489 8 1 0 -3.648514 -1.289540 0.865915 9 1 0 -1.703942 -2.502207 -0.119680 10 6 0 0.532978 -1.348302 -1.052717 11 6 0 0.484103 1.476517 -0.978696 12 1 0 -1.790647 2.502000 0.011190 13 1 0 -3.691192 1.172900 0.930289 14 1 0 0.585512 2.524411 -0.720432 15 16 0 1.851973 0.052753 0.327977 16 8 0 3.159246 0.090774 -0.239674 17 8 0 1.481392 0.010619 1.702201 18 1 0 1.171247 1.187925 -1.768466 19 1 0 1.209071 -0.995174 -1.825603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354917 0.000000 3 C 2.453090 1.457297 0.000000 4 C 2.851565 2.500179 1.459833 0.000000 5 C 2.435057 2.827177 2.500185 1.457291 0.000000 6 C 1.447982 2.435057 2.851573 2.453083 1.354917 7 H 4.051964 2.715158 2.146385 3.435896 4.616586 8 H 1.089534 2.137978 3.453668 3.940087 3.396487 9 H 2.136375 1.089890 2.181923 3.474142 3.916963 10 C 3.699089 2.469504 1.374299 2.452457 3.753498 11 C 4.216098 3.753475 2.452437 1.374301 2.469509 12 H 3.437101 3.916963 3.474148 2.181921 1.089890 13 H 2.180461 3.396488 3.940095 3.453661 2.137978 14 H 4.853686 4.616569 3.435887 2.146386 2.715163 15 S 4.719769 3.902697 2.765774 2.765491 3.902335 16 O 6.054598 5.127625 3.879610 3.879213 5.127060 17 O 4.523908 3.952655 3.246585 3.246229 3.952134 18 H 4.942199 4.249655 2.816377 2.177951 3.447389 19 H 4.611165 3.447411 2.177960 2.816392 4.249665 6 7 8 9 10 6 C 0.000000 7 H 4.853701 0.000000 8 H 2.180460 4.779293 0.000000 9 H 3.437101 2.486320 2.494658 0.000000 10 C 4.216115 1.084001 4.601030 2.684375 0.000000 11 C 3.699086 3.887275 5.303978 4.621222 2.826211 12 H 2.136375 5.556047 4.307900 5.006669 4.621250 13 H 1.089534 5.915228 2.463652 4.307901 5.303997 14 H 4.051961 4.930959 5.915210 5.556024 3.887297 15 S 4.719620 2.969470 5.687398 4.401449 2.368337 16 O 6.054358 3.576113 7.033718 5.512580 3.103105 17 O 4.523682 3.605426 5.357773 4.447460 3.214923 18 H 4.611146 3.741354 6.025604 4.960069 2.711481 19 H 4.942213 1.796561 5.561210 3.696886 1.085888 11 12 13 14 15 11 C 0.000000 12 H 2.684395 0.000000 13 H 4.601032 2.494658 0.000000 14 H 1.084005 2.486344 4.779295 0.000000 15 S 2.367608 4.400891 5.687195 2.968531 0.000000 16 O 3.102068 5.511659 7.033371 3.574608 1.425705 17 O 3.214133 4.446655 5.357459 3.604289 1.423937 18 H 1.085905 3.696861 5.561189 1.796568 2.479330 19 H 2.711473 4.960074 6.025617 3.741351 2.479795 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 2.737350 3.678012 0.000000 19 H 2.738181 3.678475 2.184174 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 2.852786 0.723486 0.446770 2 6 0 1.801780 1.413488 -0.058286 3 6 0 0.656110 0.730271 -0.645118 4 6 0 0.655803 -0.729562 -0.645631 5 6 0 1.801199 -1.413689 -0.059343 6 6 0 2.852494 -0.724496 0.446220 7 1 0 -0.601262 2.466150 -0.757839 8 1 0 3.719598 1.230985 0.868868 9 1 0 1.784249 2.503237 -0.058018 10 6 0 -0.484974 1.413840 -0.990600 11 6 0 -0.485616 -1.412371 -0.991519 12 1 0 1.783231 -2.503431 -0.059908 13 1 0 3.719109 -1.232666 0.867914 14 1 0 -0.602338 -2.464809 -0.759533 15 16 0 -1.810577 -0.000019 0.370577 16 8 0 -3.125650 -0.000068 -0.180074 17 8 0 -1.421315 -0.000840 1.740274 18 1 0 -1.177790 -1.090945 -1.764028 19 1 0 -1.177344 1.093229 -1.763248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051835 0.7011982 0.6547289 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.390984205092 1.367190449956 0.844273178378 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 3.404869975649 2.671104967456 -0.110144876551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239868970813 1.380012924842 -1.219095772595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239288260467 -1.378671617188 -1.220065346005 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 3.403773451800 -2.671485022497 -0.112141580147 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 5.390432214903 -1.369099596897 0.843233293432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136220320909 4.660348778823 -1.432108288885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.029021553002 2.326224147717 1.641921715341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371741892534 4.730432567564 -0.109638695724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916467489931 2.671770455869 -1.871963270802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.917680430143 -2.668993889112 -1.873699319909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.369817957175 -4.730799255565 -0.113209499127 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 7.028096992377 -2.329402093227 1.640120518495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.138253906417 -4.657813127263 -1.435308455816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421494115369 -0.000034964505 0.700288341449 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906622755356 -0.000128075483 -0.340289978451 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.685896723052 -0.001586886155 3.288642160588 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.225699624657 -2.061587054887 -3.333529617170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.224857821839 2.065903127451 -3.332056432199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7167339142 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176134599E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=5.06D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.87D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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=3.18D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.36D-09 Max=5.92D-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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44361 -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 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99732 1 1 C 1S 0.00848 0.29613 -0.04790 0.38779 -0.17278 2 1PX -0.00570 -0.09897 0.01419 -0.03800 0.07631 3 1PY -0.00161 -0.04473 0.00724 -0.06441 -0.11996 4 1PZ -0.00227 -0.04785 0.00740 -0.01984 0.03663 5 2 C 1S 0.01807 0.32670 -0.04908 0.17470 -0.38237 6 1PX -0.00965 -0.01730 -0.00023 0.15215 0.03735 7 1PY -0.00713 -0.11649 0.01667 -0.06361 0.00330 8 1PZ -0.00276 -0.00819 0.00172 0.06941 0.01756 9 3 C 1S 0.06068 0.41302 -0.05967 -0.25019 -0.30077 10 1PX -0.02542 0.02942 -0.00348 0.18557 -0.00031 11 1PY -0.01005 -0.06038 0.00582 0.02704 -0.20437 12 1PZ 0.00349 0.03332 0.00416 0.06587 -0.01905 13 4 C 1S 0.06071 0.41304 -0.05967 -0.25025 0.30068 14 1PX -0.02545 0.02945 -0.00348 0.18558 0.00025 15 1PY 0.01004 0.06034 -0.00582 -0.02712 -0.20439 16 1PZ 0.00350 0.03336 0.00416 0.06585 0.01892 17 5 C 1S 0.01808 0.32671 -0.04908 0.17465 0.38238 18 1PX -0.00966 -0.01726 -0.00023 0.15220 -0.03730 19 1PY 0.00714 0.11650 -0.01667 0.06350 0.00334 20 1PZ -0.00276 -0.00811 0.00171 0.06946 -0.01754 21 6 C 1S 0.00848 0.29614 -0.04790 0.38777 0.17286 22 1PX -0.00570 -0.09895 0.01419 -0.03796 -0.07635 23 1PY 0.00162 0.04480 -0.00725 0.06446 -0.11988 24 1PZ -0.00227 -0.04781 0.00739 -0.01979 -0.03672 25 7 H 1S 0.02306 0.06506 -0.01686 -0.10626 -0.14077 26 8 H 1S 0.00150 0.08380 -0.01419 0.14412 -0.06973 27 9 H 1S 0.00608 0.09959 -0.01541 0.04587 -0.17474 28 10 C 1S 0.06745 0.19936 -0.05042 -0.31635 -0.30272 29 1PX -0.00848 0.08851 0.00019 -0.05474 -0.09979 30 1PY -0.02724 -0.06522 0.01344 0.07969 -0.00181 31 1PZ 0.01846 0.02933 0.00667 -0.00866 -0.03429 32 11 C 1S 0.06756 0.19937 -0.05046 -0.31644 0.30264 33 1PX -0.00850 0.08855 0.00021 -0.05479 0.09977 34 1PY 0.02724 0.06516 -0.01344 -0.07967 -0.00190 35 1PZ 0.01852 0.02937 0.00667 -0.00872 0.03428 36 12 H 1S 0.00609 0.09959 -0.01541 0.04585 0.17474 37 13 H 1S 0.00150 0.08380 -0.01419 0.14412 0.06977 38 14 H 1S 0.02311 0.06507 -0.01688 -0.10630 0.14074 39 15 S 1S 0.63389 -0.02779 -0.00739 -0.02250 -0.00001 40 1PX -0.15139 0.12087 0.30240 -0.09623 0.00004 41 1PY -0.00018 0.00000 -0.00014 -0.00001 -0.04854 42 1PZ 0.14322 0.00142 0.36658 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00925 0.01605 -0.00001 45 1D-1 -0.00006 0.00000 -0.00007 -0.00001 0.00367 46 1D+2 0.05206 -0.01261 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 -0.00002 0.00000 -0.00448 48 16 O 1S 0.42852 -0.15850 -0.57010 0.08781 -0.00005 49 1PX 0.22786 -0.04869 -0.17942 0.00867 0.00000 50 1PY -0.00002 0.00000 -0.00002 0.00000 -0.01147 51 1PZ 0.12370 -0.03188 -0.04352 0.03046 -0.00002 52 17 O 1S 0.44560 0.02149 0.58787 0.06692 -0.00004 53 1PX -0.09700 0.01912 -0.02880 -0.02637 0.00001 54 1PY 0.00013 0.00000 0.00012 0.00001 -0.01148 55 1PZ -0.24609 -0.00880 -0.18223 -0.00624 0.00000 56 18 H 1S 0.03846 0.06966 -0.03633 -0.14308 0.09381 57 19 H 1S 0.03841 0.06965 -0.03630 -0.14305 -0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.28039 0.29487 0.10219 -0.24453 -0.03329 2 1PX 0.06402 0.15311 0.10908 -0.06773 -0.05657 3 1PY -0.18573 -0.11625 -0.20265 -0.15075 0.03160 4 1PZ 0.03176 0.07636 0.05048 -0.03397 -0.02271 5 2 C 1S -0.28196 -0.18683 -0.29078 0.12667 0.03933 6 1PX -0.16704 0.14966 -0.01811 -0.26162 0.01143 7 1PY 0.01305 0.01747 -0.19786 0.01180 -0.01229 8 1PZ -0.07696 0.07986 -0.01361 -0.13104 0.01585 9 3 C 1S 0.13126 -0.19804 0.20638 0.21127 -0.03001 10 1PX -0.15855 -0.21368 -0.04189 0.13368 0.03319 11 1PY 0.08672 0.07081 -0.31041 0.12587 -0.04779 12 1PZ -0.05865 -0.08261 -0.03375 0.06295 0.05912 13 4 C 1S -0.13117 -0.19810 0.20639 -0.21140 -0.02912 14 1PX 0.15861 -0.21370 -0.04176 -0.13345 0.03383 15 1PY 0.08662 -0.07061 0.31045 0.12621 0.04722 16 1PZ 0.05869 -0.08264 -0.03353 -0.06257 0.05947 17 5 C 1S 0.28199 -0.18681 -0.29078 -0.12649 0.03992 18 1PX 0.16700 0.14971 -0.01804 0.26167 0.01030 19 1PY 0.01292 -0.01759 0.19787 0.01166 0.01222 20 1PZ 0.07694 0.07988 -0.01347 0.13111 0.01529 21 6 C 1S 0.28032 0.29494 0.10218 0.24436 -0.03436 22 1PX -0.06411 0.15316 0.10916 0.06740 -0.05691 23 1PY -0.18570 0.11609 0.20258 -0.15095 -0.03090 24 1PZ -0.03192 0.07644 0.05063 0.03375 -0.02290 25 7 H 1S 0.16444 0.13490 -0.18090 -0.15867 -0.06230 26 8 H 1S -0.13798 0.18815 0.05354 -0.19411 -0.03953 27 9 H 1S -0.11674 -0.07305 -0.24978 0.06687 0.00909 28 10 C 1S 0.35982 0.28080 -0.16839 -0.24363 -0.08773 29 1PX 0.03081 -0.10638 0.06141 0.20036 -0.07035 30 1PY 0.00315 0.01007 -0.17414 -0.06901 -0.05480 31 1PZ 0.00224 -0.04935 0.01179 0.08773 0.04760 32 11 C 1S -0.35981 0.28074 -0.16840 0.24318 -0.08889 33 1PX -0.03077 -0.10643 0.06150 -0.20070 -0.06951 34 1PY 0.00317 -0.00998 0.17411 -0.06861 0.05515 35 1PZ -0.00224 -0.04935 0.01191 -0.08754 0.04810 36 12 H 1S 0.11675 -0.07304 -0.24977 -0.06683 0.00941 37 13 H 1S 0.13794 0.18819 0.05354 0.19392 -0.04039 38 14 H 1S -0.16444 0.13487 -0.18090 0.15836 -0.06306 39 15 S 1S -0.00003 0.09477 -0.00698 0.00112 0.50448 40 1PX -0.00007 0.08004 0.00409 0.00020 0.06770 41 1PY 0.06998 0.00000 0.00004 -0.09158 0.00026 42 1PZ 0.00008 -0.07204 0.00409 -0.00022 -0.05753 43 1D 0 0.00000 0.00159 -0.00217 -0.00001 -0.00670 44 1D+1 0.00001 -0.01224 0.00061 -0.00003 -0.00939 45 1D-1 -0.00592 0.00001 0.00000 0.00685 0.00000 46 1D+2 0.00001 -0.01093 0.00657 -0.00003 -0.00920 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00009 -0.12083 0.02814 -0.00114 -0.49636 49 1PX -0.00001 0.02791 -0.00614 0.00061 0.26853 50 1PY 0.02048 0.00000 0.00002 -0.04504 0.00012 51 1PZ 0.00003 -0.02671 0.00337 0.00015 0.09316 52 17 O 1S 0.00005 -0.06137 -0.00525 -0.00109 -0.49785 53 1PX -0.00002 0.01717 0.00462 -0.00010 -0.05781 54 1PY 0.01826 0.00000 0.00002 -0.03522 0.00025 55 1PZ 0.00002 -0.02297 -0.00207 -0.00063 -0.28196 56 18 H 1S -0.14829 0.19271 -0.08306 0.20654 -0.02139 57 19 H 1S 0.14828 0.19273 -0.08306 -0.20668 -0.02043 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 1 1 C 1S 0.03378 -0.02859 -0.19131 0.01649 0.00975 2 1PX 0.29621 -0.09763 -0.13516 -0.17946 -0.05704 3 1PY 0.14638 0.28812 -0.08703 -0.01952 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0.00000 0.00000 0.83411 39 15 S 1S 0.00000 0.00000 0.00000 1.80175 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81606 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80755 43 1D 0 0.00000 0.00000 0.10730 44 1D+1 0.00000 0.00000 0.00000 0.20229 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05504 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06775 47 1D-2 0.00000 0.04652 48 16 O 1S 0.00000 0.00000 1.87418 49 1PX 0.00000 0.00000 0.00000 1.51512 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64442 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63916 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66806 54 1PY 0.00000 0.00000 0.00000 1.63620 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46486 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82428 57 19 H 1S 0.00000 0.82432 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03478 3 1PY 0.99095 4 1PZ 0.99170 5 2 C 1S 1.11069 6 1PX 0.98470 7 1PY 1.07192 8 1PZ 1.00484 9 3 C 1S 1.08973 10 1PX 0.94269 11 1PY 0.95306 12 1PZ 0.96336 13 4 C 1S 1.08973 14 1PX 0.94267 15 1PY 0.95306 16 1PZ 0.96332 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00487 21 6 C 1S 1.10810 22 1PX 1.03474 23 1PY 0.99100 24 1PZ 0.99165 25 7 H 1S 0.83413 26 8 H 1S 0.84977 27 9 H 1S 0.84452 28 10 C 1S 1.13338 29 1PX 1.05872 30 1PY 1.13167 31 1PZ 1.08879 32 11 C 1S 1.13338 33 1PX 1.05872 34 1PY 1.13179 35 1PZ 1.08881 36 12 H 1S 0.84451 37 13 H 1S 0.84978 38 14 H 1S 0.83411 39 15 S 1S 1.80175 40 1PX 0.81606 41 1PY 0.75529 42 1PZ 0.80755 43 1D 0 0.10730 44 1D+1 0.20229 45 1D-1 0.05504 46 1D+2 0.06775 47 1D-2 0.04652 48 16 O 1S 1.87418 49 1PX 1.51512 50 1PY 1.64442 51 1PZ 1.63916 52 17 O 1S 1.87481 53 1PX 1.66806 54 1PY 1.63620 55 1PZ 1.46486 56 18 H 1S 0.82428 57 19 H 1S 0.82432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125529 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834130 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412563 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412699 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834109 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659544 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672880 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643922 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824282 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824317 Mulliken charges: 1 1 C -0.125529 2 C -0.172148 3 C 0.051148 4 C 0.051226 5 C -0.172183 6 C -0.125491 7 H 0.165870 8 H 0.150227 9 H 0.155483 10 C -0.412563 11 C -0.412699 12 H 0.155489 13 H 0.150225 14 H 0.165891 15 S 1.340456 16 O -0.672880 17 O -0.643922 18 H 0.175718 19 H 0.175683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024698 2 C -0.016665 3 C 0.051148 4 C 0.051226 5 C -0.016694 6 C 0.024734 10 C -0.071010 11 C -0.071090 15 S 1.340456 16 O -0.672880 17 O -0.643922 APT charges: 1 1 C -0.161619 2 C -0.166411 3 C -0.082135 4 C -0.082010 5 C -0.166485 6 C -0.161527 7 H 0.220251 8 H 0.190462 9 H 0.179007 10 C -0.264378 11 C -0.264712 12 H 0.179004 13 H 0.190462 14 H 0.220290 15 S 1.671506 16 O -0.955862 17 O -0.792384 18 H 0.123264 19 H 0.123218 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028843 2 C 0.012595 3 C -0.082135 4 C -0.082010 5 C 0.012519 6 C 0.028934 10 C 0.079091 11 C 0.078842 15 S 1.671506 16 O -0.955862 17 O -0.792384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2212 Y= 0.0023 Z= -1.9534 Tot= 3.7672 N-N= 3.377167339142D+02 E-N=-6.035323863652D+02 KE=-3.434136390686D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911287 2 O -1.109521 -1.101008 3 O -1.091790 -0.871290 4 O -1.031677 -1.024900 5 O -0.997318 -1.002855 6 O -0.910136 -0.910246 7 O -0.858973 -0.859483 8 O -0.782175 -0.777059 9 O -0.736729 -0.735604 10 O -0.731249 -0.607866 11 O -0.640869 -0.624422 12 O -0.619886 -0.575845 13 O -0.601191 -0.606868 14 O -0.554965 -0.472089 15 O -0.552544 -0.402987 16 O -0.541595 -0.426784 17 O -0.537174 -0.520011 18 O -0.532715 -0.426777 19 O -0.521911 -0.533824 20 O -0.512249 -0.481297 21 O -0.481916 -0.442142 22 O -0.466788 -0.448291 23 O -0.443614 -0.438849 24 O -0.435141 -0.269256 25 O -0.431658 -0.268674 26 O -0.415214 -0.381814 27 O -0.398897 -0.404879 28 O -0.329459 -0.307745 29 O -0.329410 -0.336529 30 V -0.054841 -0.293505 31 V -0.015579 -0.176842 32 V 0.016252 -0.263529 33 V 0.027784 -0.230580 34 V 0.046746 -0.097464 35 V 0.082056 -0.238588 36 V 0.102051 -0.037331 37 V 0.130771 -0.214235 38 V 0.134071 -0.206932 39 V 0.148564 -0.229270 40 V 0.159660 -0.196002 41 V 0.169935 -0.217935 42 V 0.175800 -0.197586 43 V 0.183568 -0.207587 44 V 0.196614 -0.235342 45 V 0.197520 -0.222742 46 V 0.201914 -0.240599 47 V 0.204244 -0.244163 48 V 0.208172 -0.268415 49 V 0.213882 -0.230415 50 V 0.215103 -0.230321 51 V 0.215321 -0.232411 52 V 0.220601 -0.224937 53 V 0.289543 -0.077389 54 V 0.292946 -0.123737 55 V 0.301234 -0.085598 56 V 0.302120 -0.106765 57 V 0.337427 -0.036240 Total kinetic energy from orbitals=-3.434136390686D+01 Exact polarizability: 160.782 0.008 107.370 19.753 -0.005 61.769 Approx polarizability: 131.071 -0.011 83.335 27.280 -0.002 56.610 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 --- -486.7936 -1.4584 -1.2517 -0.0786 -0.0181 0.9157 Low frequencies --- 2.1513 73.6425 77.7552 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1993778 77.6677463 29.4631918 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 -- -486.7936 73.6425 77.7552 Red. masses -- 5.9731 7.6312 6.2099 Frc consts -- 0.8339 0.0244 0.0221 IR Inten -- 10.2320 3.4681 1.5928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 7 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 4 5 6 A A A Frequencies -- 97.9782 149.9521 165.3705 Red. masses -- 6.5249 10.1519 4.0953 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4974 4.9903 16.4657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 2 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 4 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 5 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 7 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 8 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.18 19 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6455 241.4378 287.7144 Red. masses -- 5.2900 13.2281 3.8477 Frc consts -- 0.1615 0.4543 0.1877 IR Inten -- 5.2529 83.8625 24.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 2 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 3 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 4 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 5 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 6 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 7 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 8 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 10 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 11 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 0.12 0.01 -0.26 13 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 18 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 19 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2625 410.2242 442.5079 Red. masses -- 3.6311 2.5422 2.6363 Frc consts -- 0.2870 0.2521 0.3041 IR Inten -- 43.4509 0.5052 0.9955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 2 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 -0.03 0.00 -0.03 -0.06 -0.09 0.09 0.07 -0.07 -0.14 7 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 8 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 11 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.09 -0.49 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2921 486.3491 558.3645 Red. masses -- 2.9836 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1201 0.3612 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 8 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2537 729.4053 741.2802 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3479 IR Inten -- 0.0284 3.3402 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 7 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.44 8 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.00 9 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 11 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 12 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 14 1 0.02 0.06 0.17 -0.18 0.10 0.37 -0.23 0.13 0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.06 0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 19 1 0.16 -0.06 -0.12 0.28 0.15 -0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0082 820.6306 859.5295 Red. masses -- 1.2593 5.6169 2.7373 Frc consts -- 0.4904 2.2286 1.1915 IR Inten -- 73.9804 2.3839 6.3425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 7 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 11 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 14 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 19 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3127 944.5358 955.9019 Red. masses -- 1.4650 1.5137 1.6192 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1300 5.6564 7.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.04 2 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 3 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 4 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 5 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 6 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 7 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 8 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 9 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 11 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 12 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 19 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.02 25 26 27 A A A Frequencies -- 956.6635 976.1970 985.6468 Red. masses -- 1.6691 2.9033 1.6946 Frc consts -- 0.9000 1.6301 0.9700 IR Inten -- 21.3542 194.8611 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 3 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 7 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 8 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 11 6 -0.04 0.00 -0.02 0.03 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 14 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 19 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1173 1049.1099 1103.5079 Red. masses -- 1.7315 1.1966 1.8017 Frc consts -- 1.0721 0.7760 1.2926 IR Inten -- 38.3486 2.1940 3.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.04 2 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 3 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 4 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 5 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 7 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 8 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 11 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 14 1 0.25 -0.14 -0.35 0.29 -0.11 -0.32 -0.04 -0.01 -0.03 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0155 1193.3606 1223.2012 Red. masses -- 1.3487 1.0583 17.7491 Frc consts -- 1.0785 0.8880 15.6466 IR Inten -- 11.2410 1.5618 220.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.24 0.51 0.12 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 14 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 19 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8104 1304.7010 1314.1197 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4107 56.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 2 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 5 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 8 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 9 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7824 1381.9397 1449.3539 Red. masses -- 2.0055 1.9511 6.6491 Frc consts -- 2.1688 2.1954 8.2293 IR Inten -- 0.1101 1.9103 28.8966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 0.22 0.31 0.11 14 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 19 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.3366 1640.5791 1651.9692 Red. masses -- 7.0137 9.5786 9.8629 Frc consts -- 9.7030 15.1897 15.8584 IR Inten -- 73.4095 3.5652 2.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.09 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 8 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 9 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 10 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 12 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 13 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 0.18 -0.12 0.07 -0.08 0.04 -0.04 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2615 2698.7159 2702.1141 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8923 4.6942 4.7116 IR Inten -- 0.4878 17.2435 90.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 8 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 6 -0.01 0.02 -0.01 0.03 0.04 0.04 0.03 0.04 0.04 11 6 0.02 0.02 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 12 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 19 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0366 2748.4216 2753.7121 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4508 53.1751 58.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 14 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0152 2761.6561 2770.5863 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 421.0750 249.3585 21.1438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 7 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.037942573.796032756.47111 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00008 Z -0.02126 -0.00008 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00518 0.70120 0.65473 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 111.87 140.97 215.75 237.93 (Kelvin) 327.53 347.37 413.96 526.97 590.22 636.67 646.43 699.75 803.36 1019.02 1049.45 1066.54 1169.74 1180.70 1236.67 1286.71 1358.97 1375.33 1376.42 1404.53 1418.12 1474.91 1509.43 1587.70 1676.20 1716.98 1759.91 1825.53 1877.17 1890.72 1949.23 1988.30 2085.29 2204.69 2360.42 2376.81 2488.02 3882.85 3887.73 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 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 0.188457D-43 -43.724789 -100.680047 Total V=0 0.613140D+17 16.787560 38.654784 Vib (Bot) 0.243364D-57 -57.613744 -132.660547 Vib (Bot) 1 0.279918D+01 0.447030 1.029326 Vib (Bot) 2 0.264952D+01 0.423168 0.974379 Vib (Bot) 3 0.209544D+01 0.321274 0.739762 Vib (Bot) 4 0.135224D+01 0.131055 0.301765 Vib (Bot) 5 0.122045D+01 0.086520 0.199221 Vib (Bot) 6 0.866085D+00 -0.062439 -0.143772 Vib (Bot) 7 0.811605D+00 -0.090655 -0.208742 Vib (Bot) 8 0.665489D+00 -0.176859 -0.407233 Vib (Bot) 9 0.498336D+00 -0.302477 -0.696480 Vib (Bot) 10 0.431209D+00 -0.365312 -0.841161 Vib (Bot) 11 0.389881D+00 -0.409068 -0.941913 Vib (Bot) 12 0.381903D+00 -0.418047 -0.962590 Vib (Bot) 13 0.342004D+00 -0.465969 -1.072932 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.791781D+03 2.898605 6.674284 Vib (V=0) 1 0.334348D+01 0.524199 1.207013 Vib (V=0) 2 0.319629D+01 0.504646 1.161990 Vib (V=0) 3 0.265426D+01 0.423944 0.976167 Vib (V=0) 4 0.194172D+01 0.288187 0.663575 Vib (V=0) 5 0.181890D+01 0.259809 0.598233 Vib (V=0) 6 0.150005D+01 0.176106 0.405500 Vib (V=0) 7 0.145326D+01 0.162343 0.373809 Vib (V=0) 8 0.133239D+01 0.124632 0.286976 Vib (V=0) 9 0.120593D+01 0.081323 0.187252 Vib (V=0) 10 0.116026D+01 0.064555 0.148643 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112917D+01 0.052758 0.121479 Vib (V=0) 13 0.110578D+01 0.043668 0.100549 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 0.904567D+06 5.956441 13.715211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001569 -0.000001120 -0.000000392 2 6 -0.000002047 -0.000000275 0.000002177 3 6 0.000018278 -0.000012086 -0.000010227 4 6 -0.000008947 0.000002386 -0.000008210 5 6 -0.000000104 -0.000000078 0.000000016 6 6 0.000000343 -0.000000138 0.000000112 7 1 -0.000000866 0.000002355 0.000004467 8 1 -0.000000004 0.000000056 -0.000000302 9 1 -0.000000514 0.000000152 -0.000000674 10 6 -0.000017161 0.000000728 0.000009666 11 6 0.000000021 0.000014809 0.000003007 12 1 -0.000000004 -0.000000110 -0.000000045 13 1 -0.000000028 -0.000000008 -0.000000119 14 1 -0.000002900 0.000000829 0.000002021 15 16 -0.000002244 -0.000006305 -0.000015763 16 8 0.000008938 -0.000005090 0.000000455 17 8 0.000002385 -0.000002362 -0.000001978 18 1 -0.000001452 0.000000451 0.000001272 19 1 0.000004737 0.000005807 0.000014517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018278 RMS 0.000006060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016366 RMS 0.000003410 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 --- -0.04103 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03695 0.04570 0.06617 0.07903 0.10307 Eigenvalues --- 0.10517 0.10922 0.11042 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23390 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35677 0.38932 0.42781 Eigenvalues --- 0.49749 0.52278 0.55773 0.59521 0.63729 Eigenvalues --- 0.70386 Eigenvectors required to have negative eigenvalues: R14 R17 D29 D22 D32 1 -0.52912 -0.52906 0.29146 -0.29142 0.24290 D19 R22 R21 A29 R9 1 -0.24287 -0.11469 -0.11456 0.10807 0.09888 Angle between quadratic step and forces= 47.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028359 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75868 0.00001 0.00000 0.00002 0.00002 2.75870 R7 2.59705 -0.00002 0.00000 -0.00002 -0.00002 2.59703 R8 2.75388 0.00000 0.00000 0.00003 0.00003 2.75391 R9 2.59705 0.00001 0.00000 -0.00002 -0.00002 2.59703 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 4.47551 0.00000 0.00000 -0.00067 -0.00067 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47413 0.00001 0.00000 0.00071 0.00071 4.47484 R18 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R19 2.69419 0.00001 0.00000 0.00002 0.00002 2.69421 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 R21 4.68525 0.00000 0.00000 0.00001 0.00001 4.68526 R22 4.68613 -0.00002 0.00000 -0.00087 -0.00087 4.68526 A1 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A5 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A6 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.11857 0.00000 0.00000 -0.00006 -0.00006 2.11851 A9 2.09109 0.00000 0.00000 0.00006 0.00006 2.09115 A10 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A11 2.09105 0.00000 0.00000 0.00009 0.00009 2.09115 A12 2.11859 0.00000 0.00000 -0.00007 -0.00007 2.11851 A13 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A14 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A15 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 0.00000 0.00000 -0.00004 -0.00004 2.11521 A20 1.59412 0.00001 0.00000 0.00029 0.00029 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97804 0.00000 0.00000 -0.00015 -0.00015 1.97789 A23 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A24 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A25 1.59441 0.00000 0.00000 -0.00001 -0.00001 1.59440 A26 2.16686 0.00000 0.00000 0.00004 0.00004 2.16689 A27 1.97771 0.00000 0.00000 0.00017 0.00017 1.97789 A28 1.95087 0.00000 0.00000 0.00005 0.00005 1.95092 A29 1.27891 0.00000 0.00000 0.00009 0.00009 1.27900 A30 1.86955 0.00000 0.00000 -0.00014 -0.00014 1.86940 A31 1.98251 0.00000 0.00000 -0.00010 -0.00010 1.98242 A32 1.18639 0.00000 0.00000 0.00022 0.00022 1.18662 A33 1.86918 0.00001 0.00000 0.00022 0.00022 1.86940 A34 1.98238 0.00000 0.00000 0.00003 0.00003 1.98242 A35 1.18645 0.00000 0.00000 0.00017 0.00017 1.18662 A36 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 A37 1.47352 0.00000 0.00000 0.00014 0.00014 1.47366 A38 1.47386 0.00000 0.00000 -0.00020 -0.00020 1.47366 A39 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A40 2.43128 0.00000 0.00000 -0.00002 -0.00002 2.43125 A41 0.91217 0.00000 0.00000 0.00026 0.00026 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13346 0.00000 0.00000 0.00002 0.00002 3.13348 D3 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D4 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13670 D7 3.13667 0.00000 0.00000 0.00003 0.00003 3.13670 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 0.02538 0.00000 0.00000 -0.00003 -0.00003 0.02534 D10 2.98490 0.00000 0.00000 -0.00006 -0.00006 2.98483 D11 -3.13335 0.00000 0.00000 -0.00005 -0.00005 -3.13341 D12 -0.17383 0.00000 0.00000 -0.00008 -0.00008 -0.17392 D13 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D14 2.96241 0.00000 0.00000 0.00003 0.00003 2.96244 D15 -2.96253 0.00000 0.00000 0.00009 0.00009 -2.96244 D16 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D17 -0.09457 0.00000 0.00000 -0.00006 -0.00006 -0.09463 D18 -2.16291 0.00000 0.00000 -0.00006 -0.00006 -2.16298 D19 2.68418 0.00000 0.00000 -0.00010 -0.00010 2.68408 D20 2.86167 0.00000 0.00000 -0.00010 -0.00010 2.86157 D21 0.79333 0.00000 0.00000 -0.00010 -0.00010 0.79322 D22 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D23 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D24 3.13342 0.00000 0.00000 -0.00002 -0.00002 3.13341 D25 -2.98480 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D26 0.17393 0.00000 0.00000 -0.00002 -0.00002 0.17392 D27 -2.86171 0.00000 0.00000 0.00014 0.00014 -2.86157 D28 -0.79356 0.00001 0.00000 0.00033 0.00033 -0.79322 D29 0.64296 0.00000 0.00000 -0.00006 -0.00006 0.64290 D30 0.09450 0.00000 0.00000 0.00013 0.00013 0.09463 D31 2.16266 0.00000 0.00000 0.00032 0.00032 2.16298 D32 -2.68401 0.00000 0.00000 -0.00007 -0.00007 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D35 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13348 D36 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 -0.88001 0.00000 0.00000 0.00027 0.00027 -0.87973 D38 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D39 1.02140 0.00000 0.00000 0.00036 0.00036 1.02176 D40 -1.34710 0.00000 0.00000 0.00030 0.00030 -1.34680 D41 -3.06254 0.00000 0.00000 0.00021 0.00021 -3.06233 D42 1.41916 0.00000 0.00000 -0.00009 -0.00009 1.41907 D43 -1.16114 0.00000 0.00000 0.00029 0.00029 -1.16084 D44 2.75355 0.00000 0.00000 0.00024 0.00024 2.75379 D45 0.88000 -0.00001 0.00000 -0.00027 -0.00027 0.87973 D46 2.68197 -0.00001 0.00000 -0.00045 -0.00045 2.68151 D47 -1.02156 0.00000 0.00000 -0.00019 -0.00019 -1.02176 D48 1.34698 -0.00001 0.00000 -0.00018 -0.00018 1.34680 D49 3.06258 0.00000 0.00000 -0.00025 -0.00025 3.06233 D50 -1.41863 0.00000 0.00000 -0.00044 -0.00044 -1.41907 D51 1.16102 0.00000 0.00000 -0.00017 -0.00017 1.16084 D52 -2.75362 0.00000 0.00000 -0.00017 -0.00017 -2.75379 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.359191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3683 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3676 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5946 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6233 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4111 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9779 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3853 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9788 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8086 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.386 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4109 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1435 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5945 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6233 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1946 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3361 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1542 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3331 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7776 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1942 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3531 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3147 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7766 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.2761 -DE/DX = 0.0 ! ! A30 A(10,15,16) 107.1171 -DE/DX = 0.0 ! ! A31 A(10,15,17) 113.5895 -DE/DX = 0.0 ! ! A32 A(10,15,18) 67.9754 -DE/DX = 0.0 ! ! A33 A(11,15,16) 107.096 -DE/DX = 0.0 ! ! A34 A(11,15,17) 113.5821 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9784 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.585 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4264 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4458 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3006 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3018 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2633 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5343 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8024 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1735 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7198 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7177 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4541 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0219 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5278 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.96 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0028 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7338 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7407 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0041 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4185 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.9258 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7921 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9615 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4542 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8279 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4502 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.532 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0165 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9657 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9641 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4674 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.839 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4145 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9112 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.7824 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8023 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5346 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1733 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4206 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -153.6382 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 58.5217 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.183 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4707 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) 81.3117 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) -66.5283 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7669 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4203 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) 153.6655 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) -58.5313 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1764 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4731 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -81.2817 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 66.5215 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 16:52:49 2017.