Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6562 0.73005 -0.64515 C -0.65606 -0.72978 -0.64531 C -1.80162 -1.41362 -0.05897 C -2.85287 -0.72419 0.44636 C -2.85298 0.7238 0.44657 C -1.80187 1.41354 -0.05861 C 0.48497 1.41349 -0.99054 C 0.48525 -1.41292 -0.9909 H -1.78382 -2.50336 -0.05934 H -3.71959 -1.23215 0.86807 H -3.71975 1.2315 0.8685 H -1.78423 2.50329 -0.05865 H 1.17752 1.09269 -1.76295 H 1.17755 -1.09189 -1.76346 S 1.81088 -0.00008 0.37043 O 3.12576 0.00005 -0.1807 O 1.42218 -0.00025 1.74028 H 0.60123 2.46584 -0.75795 H 0.60174 -2.46529 -0.75849 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8136 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1428 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1559 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3544 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7787 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3352 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1523 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3619 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1917 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7792 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3187 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2803 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9884 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1063 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5841 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9914 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1058 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5907 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2811 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4293 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3001 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.429 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3085 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7342 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7347 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.45 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0136 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9672 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8255 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4381 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9601 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7995 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9369 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4149 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.537 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0154 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9701 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8433 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4498 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9566 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7781 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9288 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4219 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4886 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5392 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1712 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0031 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7164 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7245 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0049 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4851 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5379 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8064 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1707 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3986 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1614 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6302 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5555 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4572 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.78 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3112 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.503 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3992 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1609 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6315 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5466 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4553 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7831 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3124 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453112 2.851585 2.435048 1.447982 0.000000 6 C 1.457310 2.500184 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699037 8 C 2.452505 1.374303 2.469470 3.699068 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089533 2.180461 11 H 3.453689 3.940109 3.396482 2.180462 1.089534 12 H 2.181928 3.474146 3.916944 3.437092 2.136366 13 H 2.177956 2.816479 4.249754 4.942278 4.611182 14 H 2.816501 2.177954 3.447348 4.611150 4.942271 15 S 2.766034 2.765862 3.902895 4.720233 4.720312 16 O 3.879667 3.879527 5.127608 6.054893 6.054967 17 O 3.247042 3.246905 3.953202 4.524862 4.524924 18 H 2.146347 3.435914 4.616543 4.853601 4.051811 19 H 3.435912 2.146363 2.715051 4.051844 4.853613 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753526 2.826409 0.000000 9 H 3.916944 4.621286 2.684319 0.000000 10 H 3.396480 5.303980 4.600996 2.494648 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089892 2.684281 4.621291 5.006651 4.307893 13 H 3.447389 1.085887 2.711710 4.960184 6.025684 14 H 4.249773 2.711820 1.085899 3.696751 5.561164 15 S 3.903116 2.368218 2.367825 4.401475 5.687859 16 O 5.127806 3.102811 3.102449 5.512335 7.033998 17 O 3.953389 3.214719 3.214470 4.447776 5.358751 18 H 2.715015 1.084003 3.887481 5.556036 5.915118 19 H 4.616547 3.887471 1.084006 2.486198 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561212 3.696812 0.000000 14 H 6.025682 4.960219 2.184576 0.000000 15 S 5.687943 4.401789 2.479229 2.479238 0.000000 16 O 7.034084 5.512632 2.737333 2.737334 1.425717 17 O 5.358793 4.448021 3.677903 3.678004 1.423931 18 H 4.779102 2.486133 1.796574 3.741740 2.969388 19 H 5.915125 5.556027 3.741615 1.796593 2.968792 16 17 18 19 16 O 0.000000 17 O 2.567559 0.000000 18 H 3.575836 3.605097 0.000000 19 H 3.575252 3.604640 4.931134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053240 0.7010743 0.6545927 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0464311385 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.175413105 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239596. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.37D-01 2.49D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 4.78D-02 6.12D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 3.88D-04 3.16D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.70D-06 1.48D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.82D-09 8.31D-06. 51 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 3.91D-12 2.46D-07. 11 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.23D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 332 with 60 vectors. 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) (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) (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) (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) (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) (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 -- -89.05172 -19.17005 -19.16509 -10.22292 -10.22291 Alpha occ. eigenvalues -- -10.21729 -10.21694 -10.20399 -10.20398 -10.20258 Alpha occ. eigenvalues -- -10.20223 -8.08970 -6.05396 -6.05238 -6.04966 Alpha occ. eigenvalues -- -1.12171 -1.03335 -0.87531 -0.80303 -0.78476 Alpha occ. eigenvalues -- -0.71701 -0.67639 -0.60774 -0.59923 -0.58246 Alpha occ. eigenvalues -- -0.51969 -0.50403 -0.48502 -0.46980 -0.46860 Alpha occ. eigenvalues -- -0.46036 -0.43987 -0.43539 -0.42498 -0.41301 Alpha occ. eigenvalues -- -0.37395 -0.36992 -0.34688 -0.34382 -0.33247 Alpha occ. eigenvalues -- -0.32059 -0.29081 -0.24620 -0.22669 Alpha virt. eigenvalues -- -0.06471 -0.05752 0.00528 0.03170 0.06475 Alpha virt. eigenvalues -- 0.08887 0.09662 0.11129 0.13822 0.14707 Alpha virt. eigenvalues -- 0.15851 0.16432 0.16659 0.18507 0.20432 Alpha virt. eigenvalues -- 0.23990 0.26644 0.31167 0.31446 0.32908 Alpha virt. eigenvalues -- 0.33752 0.35170 0.38312 0.43033 0.46911 Alpha virt. eigenvalues -- 0.47657 0.47831 0.49873 0.51169 0.52556 Alpha virt. eigenvalues -- 0.56248 0.56645 0.57090 0.59016 0.59185 Alpha virt. eigenvalues -- 0.60306 0.61846 0.62582 0.63231 0.64707 Alpha virt. eigenvalues -- 0.67668 0.67690 0.70686 0.73335 0.78718 Alpha virt. eigenvalues -- 0.79207 0.79391 0.81282 0.81928 0.82940 Alpha virt. eigenvalues -- 0.83223 0.84145 0.84794 0.88589 0.91215 Alpha virt. eigenvalues -- 0.93337 0.93397 0.94923 0.95162 0.98194 Alpha virt. eigenvalues -- 0.99469 1.00532 1.02504 1.05707 1.06981 Alpha virt. eigenvalues -- 1.07664 1.11960 1.14275 1.15469 1.17211 Alpha virt. eigenvalues -- 1.17929 1.18904 1.24069 1.27451 1.28648 Alpha virt. eigenvalues -- 1.34375 1.42740 1.43501 1.44490 1.45916 Alpha virt. eigenvalues -- 1.47850 1.48408 1.49228 1.53671 1.57056 Alpha virt. eigenvalues -- 1.71576 1.72809 1.76090 1.77567 1.77614 Alpha virt. eigenvalues -- 1.80570 1.80757 1.85132 1.88653 1.89466 Alpha virt. eigenvalues -- 1.91048 1.93119 1.94943 1.95608 1.97114 Alpha virt. eigenvalues -- 1.98349 2.01217 2.01529 2.04424 2.09818 Alpha virt. eigenvalues -- 2.12813 2.13909 2.17089 2.20458 2.23933 Alpha virt. eigenvalues -- 2.27905 2.29962 2.30103 2.32403 2.33390 Alpha virt. eigenvalues -- 2.38515 2.51550 2.55682 2.59812 2.62017 Alpha virt. eigenvalues -- 2.65390 2.69745 2.75643 2.78489 2.79936 Alpha virt. eigenvalues -- 2.81871 2.83998 2.94195 3.12964 3.36393 Alpha virt. eigenvalues -- 3.70806 3.93310 3.94944 4.08004 4.12177 Alpha virt. eigenvalues -- 4.19207 4.21596 4.26177 4.37858 4.39752 Alpha virt. eigenvalues -- 4.70835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739622 0.485619 -0.013930 -0.038135 -0.017972 0.457505 2 C 0.485619 4.739761 0.457516 -0.017976 -0.038136 -0.013932 3 C -0.013930 0.457516 4.979038 0.563351 -0.025696 -0.056849 4 C -0.038135 -0.017976 0.563351 4.878823 0.482308 -0.025697 5 C -0.017972 -0.038136 -0.025696 0.482308 4.878809 0.563355 6 C 0.457505 -0.013932 -0.056849 -0.025697 0.563355 4.979068 7 C 0.412114 -0.076107 0.012132 -0.000285 0.008327 -0.075733 8 C -0.076112 0.412055 -0.075727 0.008327 -0.000285 0.012132 9 H 0.004780 -0.041030 0.354640 -0.042667 0.004479 0.000451 10 H 0.000773 0.003618 -0.037539 0.357036 -0.041132 0.004441 11 H 0.003618 0.000773 0.004441 -0.041132 0.357037 -0.037539 12 H -0.041032 0.004780 0.000451 0.004479 -0.042667 0.354640 13 H -0.017384 -0.006672 -0.000127 0.000004 -0.000168 0.003262 14 H -0.006664 -0.017394 0.003260 -0.000168 0.000004 -0.000127 15 S -0.066691 -0.066715 -0.001574 0.000252 0.000251 -0.001578 16 O 0.002379 0.002380 -0.000002 0.000000 0.000000 -0.000002 17 O 0.006610 0.006612 0.000491 -0.000049 -0.000049 0.000491 18 H -0.020601 0.003736 -0.000172 0.000022 0.000139 -0.005399 19 H 0.003734 -0.020604 -0.005395 0.000139 0.000022 -0.000172 7 8 9 10 11 12 1 C 0.412114 -0.076112 0.004780 0.000773 0.003618 -0.041032 2 C -0.076107 0.412055 -0.041030 0.003618 0.000773 0.004780 3 C 0.012132 -0.075727 0.354640 -0.037539 0.004441 0.000451 4 C -0.000285 0.008327 -0.042667 0.357036 -0.041132 0.004479 5 C 0.008327 -0.000285 0.004479 -0.041132 0.357037 -0.042667 6 C -0.075733 0.012132 0.000451 0.004441 -0.037539 0.354640 7 C 5.565909 -0.069939 -0.000170 0.000008 -0.000202 -0.009155 8 C -0.069939 5.566140 -0.009156 -0.000202 0.000008 -0.000170 9 H -0.000170 -0.009156 0.592841 -0.005656 -0.000179 0.000017 10 H 0.000008 -0.000202 -0.005656 0.585320 -0.004829 -0.000179 11 H -0.000202 0.000008 -0.000179 -0.004829 0.585319 -0.005656 12 H -0.009155 -0.000170 0.000017 -0.000179 -0.005656 0.592838 13 H 0.340364 0.004341 -0.000003 0.000000 0.000002 -0.000007 14 H 0.004330 0.340385 -0.000007 0.000002 0.000000 -0.000003 15 S 0.108017 0.107901 0.000024 0.000000 0.000000 0.000024 16 O -0.021307 -0.021307 0.000001 0.000000 0.000000 0.000001 17 O -0.018369 -0.018371 0.000001 0.000000 0.000000 0.000001 18 H 0.353360 0.000824 0.000002 0.000000 -0.000014 0.006115 19 H 0.000825 0.353348 0.006114 -0.000014 0.000000 0.000002 13 14 15 16 17 18 1 C -0.017384 -0.006664 -0.066691 0.002379 0.006610 -0.020601 2 C -0.006672 -0.017394 -0.066715 0.002380 0.006612 0.003736 3 C -0.000127 0.003260 -0.001574 -0.000002 0.000491 -0.000172 4 C 0.000004 -0.000168 0.000252 0.000000 -0.000049 0.000022 5 C -0.000168 0.000004 0.000251 0.000000 -0.000049 0.000139 6 C 0.003262 -0.000127 -0.001578 -0.000002 0.000491 -0.005399 7 C 0.340364 0.004330 0.108017 -0.021307 -0.018369 0.353360 8 C 0.004341 0.340385 0.107901 -0.021307 -0.018371 0.000824 9 H -0.000003 -0.000007 0.000024 0.000001 0.000001 0.000002 10 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000014 12 H -0.000007 -0.000003 0.000024 0.000001 0.000001 0.006115 13 H 0.538422 0.008822 -0.043532 0.007937 0.001254 -0.035396 14 H 0.008822 0.538388 -0.043527 0.007931 0.001254 -0.000157 15 S -0.043532 -0.043527 14.599291 0.255575 0.292416 0.000276 16 O 0.007937 0.007931 0.255575 8.242387 -0.021633 0.000135 17 O 0.001254 0.001254 0.292416 -0.021633 8.183538 -0.000229 18 H -0.035396 -0.000157 0.000276 0.000135 -0.000229 0.516421 19 H -0.000157 -0.035387 0.000271 0.000135 -0.000229 -0.000002 19 1 C 0.003734 2 C -0.020604 3 C -0.005395 4 C 0.000139 5 C 0.000022 6 C -0.000172 7 C 0.000825 8 C 0.353348 9 H 0.006114 10 H -0.000014 11 H 0.000000 12 H 0.000002 13 H -0.000157 14 H -0.035387 15 S 0.000271 16 O 0.000135 17 O -0.000229 18 H -0.000002 19 H 0.516409 Mulliken charges: 1 1 C 0.181767 2 C 0.181716 3 C -0.158310 4 C -0.128634 5 C -0.128627 6 C -0.158317 7 C -0.534119 8 C -0.534191 9 H 0.135519 10 H 0.138352 11 H 0.138353 12 H 0.135520 13 H 0.199039 14 H 0.199058 15 S 0.859321 16 O -0.454608 17 O -0.433739 18 H 0.180939 19 H 0.180960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181767 2 C 0.181716 3 C -0.022791 4 C 0.009718 5 C 0.009726 6 C -0.022797 7 C -0.154142 8 C -0.154172 15 S 0.859321 16 O -0.454608 17 O -0.433739 APT charges: 1 1 C -0.344065 2 C -0.344051 3 C -0.602463 4 C -0.410422 5 C -0.410414 6 C -0.602445 7 C -0.868673 8 C -0.868764 9 H 0.524220 10 H 0.744134 11 H 0.744134 12 H 0.524240 13 H 0.450412 14 H 0.450509 15 S 0.057884 16 O 0.118457 17 O -0.243850 18 H 0.540609 19 H 0.540545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.344065 2 C -0.344051 3 C -0.078243 4 C 0.333712 5 C 0.333721 6 C -0.078204 7 C 0.122348 8 C 0.122291 15 S 0.057884 16 O 0.118457 17 O -0.243850 Electronic spatial extent (au): = 1850.9454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7777 Y= -0.0002 Z= -1.7446 Tot= 3.2801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9099 YY= -61.3576 ZZ= -74.3067 XY= -0.0005 XZ= -5.0838 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7185 YY= 8.8338 ZZ= -4.1153 XY= -0.0005 XZ= -5.0838 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4371 YYY= -0.0004 ZZZ= -1.6836 XYY= 6.7730 XXY= -0.0042 XXZ= 14.2600 XZZ= 9.6800 YZZ= 0.0007 YYZ= 2.0766 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1639.6432 YYYY= -452.8135 ZZZZ= -331.8491 XXXY= 0.0021 XXXZ= -26.4928 YYYX= -0.0021 YYYZ= 0.0043 ZZZX= -10.5406 ZZZY= 0.0021 XXYY= -325.0723 XXZZ= -321.7029 YYZZ= -140.9295 XXYZ= 0.0027 YYXZ= -3.8096 ZZXY= 0.0001 N-N= 6.990464311385D+02 E-N=-3.414334090413D+03 KE= 8.527787087177D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 288.792 -0.006 206.700 -26.703 -0.001 136.110 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 -0.045141296 -0.015723116 0.007218686 2 6 -0.045148528 0.015701279 0.007209672 3 6 0.022799275 -0.000350316 -0.011082846 4 6 -0.011392386 0.021547228 0.005023280 5 6 -0.011387616 -0.021549666 0.005016973 6 6 0.022796996 0.000357508 -0.011079336 7 6 0.032132530 0.006438561 0.002293997 8 6 0.032113331 -0.006437973 0.002294665 9 1 -0.000811566 0.001927538 0.000722469 10 1 0.002698864 -0.001069646 -0.001340263 11 1 0.002697890 0.001070043 -0.001343316 12 1 -0.000812128 -0.001928197 0.000720188 13 1 -0.003530603 -0.002257931 -0.002827791 14 1 -0.003527122 0.002257976 -0.002814858 15 16 -0.056803358 0.000046983 -0.065305492 16 8 0.068226584 -0.000007131 -0.000854975 17 8 0.002385141 -0.000021409 0.062897051 18 1 -0.003646948 0.003396653 0.001629255 19 1 -0.003649059 -0.003398385 0.001622642 ------------------------------------------------------------------- Cartesian Forces: Max 0.068226584 RMS 0.021192539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063253141 RMS 0.010465559 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 --- -0.02272 -0.00345 0.00868 0.01206 0.01329 Eigenvalues --- 0.01357 0.01748 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02195 0.02240 0.02696 0.02707 Eigenvalues --- 0.02772 0.02946 0.03853 0.04125 0.04861 Eigenvalues --- 0.05407 0.09037 0.09999 0.10680 0.11069 Eigenvalues --- 0.11667 0.12428 0.12629 0.15269 0.16235 Eigenvalues --- 0.18576 0.18598 0.19410 0.23876 0.29655 Eigenvalues --- 0.30868 0.32508 0.32573 0.35184 0.35460 Eigenvalues --- 0.35481 0.35635 0.36294 0.36979 0.37012 Eigenvalues --- 0.45986 0.48339 0.54223 0.54625 0.77689 Eigenvalues --- 0.78732 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.51394 0.51384 0.30445 -0.30444 0.25438 D12 R20 R19 A29 R5 1 -0.25437 0.14959 0.14950 -0.10236 -0.07620 RFO step: Lambda0=4.088038147D-03 Lambda=-2.89681507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04885484 RMS(Int)= 0.00303502 Iteration 2 RMS(Cart)= 0.00440102 RMS(Int)= 0.00078927 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00078921 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 -0.01369 0.00000 -0.00205 -0.00188 2.75681 R2 2.75392 -0.01621 0.00000 -0.01157 -0.01157 2.74235 R3 2.59701 0.03086 0.00000 0.00554 0.00553 2.60254 R4 2.75390 -0.01622 0.00000 -0.02158 -0.02158 2.73232 R5 2.59706 0.03084 0.00000 0.02095 0.02113 2.61819 R6 2.56042 0.01065 0.00000 0.01012 0.01012 2.57054 R7 2.05960 -0.00194 0.00000 -0.00237 -0.00237 2.05723 R8 2.73629 -0.01550 0.00000 -0.01540 -0.01540 2.72089 R9 2.05892 -0.00217 0.00000 -0.00221 -0.00221 2.05671 R10 2.56041 0.01065 0.00000 0.00684 0.00683 2.56725 R11 2.05892 -0.00217 0.00000 -0.00238 -0.00238 2.05654 R12 2.05960 -0.00194 0.00000 -0.00222 -0.00222 2.05738 R13 2.05203 0.00202 0.00000 -0.00327 -0.00272 2.04931 R14 4.47528 0.00498 0.00000 0.23258 0.23232 4.70761 R15 2.04847 0.00326 0.00000 0.00155 0.00155 2.05002 R16 2.05205 0.00202 0.00000 0.00007 0.00018 2.05223 R17 4.47454 0.00500 0.00000 -0.03957 -0.03992 4.43462 R18 2.04847 0.00326 0.00000 0.00280 0.00280 2.05127 R19 4.68506 -0.00324 0.00000 0.06180 0.06165 4.74672 R20 4.68508 -0.00324 0.00000 0.00007 0.00032 4.68541 R21 2.69422 0.06325 0.00000 0.03049 0.03049 2.72470 R22 2.69084 0.05986 0.00000 0.03024 0.03024 2.72108 A1 2.05909 0.00287 0.00000 0.00145 0.00144 2.06053 A2 2.09117 -0.00516 0.00000 0.00950 0.00941 2.10058 A3 2.11849 0.00205 0.00000 -0.00821 -0.00824 2.11025 A4 2.05910 0.00287 0.00000 0.00118 0.00113 2.06024 A5 2.09114 -0.00517 0.00000 -0.00211 -0.00196 2.08918 A6 2.11851 0.00205 0.00000 -0.00002 -0.00013 2.11838 A7 2.11904 -0.00055 0.00000 0.00002 0.00004 2.11908 A8 2.04453 0.00132 0.00000 0.00552 0.00551 2.05004 A9 2.11948 -0.00077 0.00000 -0.00557 -0.00558 2.11390 A10 2.10476 -0.00234 0.00000 0.00052 0.00053 2.10529 A11 2.12273 -0.00125 0.00000 -0.00926 -0.00927 2.11346 A12 2.05568 0.00359 0.00000 0.00875 0.00874 2.06442 A13 2.10477 -0.00234 0.00000 -0.00252 -0.00252 2.10225 A14 2.05568 0.00359 0.00000 0.00957 0.00957 2.06525 A15 2.12273 -0.00125 0.00000 -0.00705 -0.00705 2.11568 A16 2.11905 -0.00055 0.00000 -0.00076 -0.00076 2.11829 A17 2.04452 0.00132 0.00000 0.00478 0.00478 2.04930 A18 2.11949 -0.00077 0.00000 -0.00406 -0.00407 2.11542 A19 2.16693 -0.00070 0.00000 0.00385 0.00254 2.16947 A20 1.59443 0.01060 0.00000 -0.02009 -0.02007 1.57437 A21 2.11521 -0.00429 0.00000 -0.00287 -0.00287 2.11234 A22 1.95091 0.00292 0.00000 0.01827 0.01775 1.96866 A23 1.97807 -0.00105 0.00000 0.04046 0.04042 2.01849 A24 2.16687 -0.00070 0.00000 -0.01418 -0.01476 2.15211 A25 1.59457 0.01060 0.00000 0.03750 0.03803 1.63259 A26 2.11519 -0.00429 0.00000 -0.01093 -0.01095 2.10425 A27 1.95092 0.00292 0.00000 0.01227 0.01196 1.96288 A28 1.97778 -0.00105 0.00000 -0.02347 -0.02353 1.95425 A29 1.27898 -0.00341 0.00000 -0.02435 -0.02472 1.25426 A30 1.18662 -0.00303 0.00000 -0.02761 -0.02780 1.15882 A31 1.86936 0.01003 0.00000 0.06177 0.05968 1.92904 A32 1.98242 0.00552 0.00000 0.06855 0.06774 2.05016 A33 1.18667 -0.00303 0.00000 -0.01359 -0.01297 1.17370 A34 1.86935 0.01003 0.00000 -0.01129 -0.01165 1.85770 A35 1.98253 0.00551 0.00000 -0.01773 -0.01736 1.96517 A36 0.91248 -0.00344 0.00000 -0.01529 -0.01424 0.89824 A37 1.47357 0.01083 0.00000 0.06079 0.05983 1.53340 A38 2.43125 0.00594 0.00000 0.05756 0.05561 2.48686 A39 1.47356 0.01082 0.00000 0.00359 0.00398 1.47755 A40 2.43139 0.00593 0.00000 -0.01830 -0.01892 2.41248 A41 2.24418 -0.01888 0.00000 -0.05700 -0.06321 2.18097 D1 0.00003 0.00000 0.00000 -0.00684 -0.00684 -0.00680 D2 -2.96242 0.00127 0.00000 -0.00101 -0.00104 -2.96346 D3 2.96243 -0.00126 0.00000 0.00912 0.00927 2.97170 D4 -0.00003 0.00000 0.00000 0.01496 0.01507 0.01505 D5 -0.02531 -0.00093 0.00000 0.00227 0.00226 -0.02305 D6 3.13340 -0.00079 0.00000 0.00480 0.00479 3.13820 D7 -2.98475 0.00113 0.00000 -0.01589 -0.01586 -3.00061 D8 0.17396 0.00127 0.00000 -0.01335 -0.01332 0.16064 D9 0.64273 0.00553 0.00000 -0.08933 -0.08935 0.55338 D10 -0.79304 0.00347 0.00000 0.01587 0.01578 -0.77727 D11 -2.86164 -0.00116 0.00000 -0.01844 -0.01849 -2.88013 D12 -2.68431 0.00427 0.00000 -0.07172 -0.07169 -2.75600 D13 2.16311 0.00221 0.00000 0.03349 0.03344 2.19655 D14 0.09451 -0.00241 0.00000 -0.00082 -0.00083 0.09368 D15 0.02528 0.00093 0.00000 0.00721 0.00720 0.03248 D16 -3.13351 0.00079 0.00000 0.00531 0.00529 -3.12822 D17 2.98478 -0.00114 0.00000 0.00106 0.00111 2.98589 D18 -0.17401 -0.00127 0.00000 -0.00084 -0.00081 -0.17482 D19 -0.64304 -0.00553 0.00000 -0.02006 -0.01972 -0.66276 D20 0.79325 -0.00347 0.00000 0.02867 0.02858 0.82183 D21 2.86158 0.00116 0.00000 0.02242 0.02246 2.88404 D22 2.68393 -0.00426 0.00000 -0.01414 -0.01385 2.67009 D23 -2.16297 -0.00221 0.00000 0.03459 0.03446 -2.12851 D24 -0.09463 0.00242 0.00000 0.02834 0.02833 -0.06630 D25 -0.02598 -0.00088 0.00000 -0.00277 -0.00276 -0.02875 D26 3.12066 -0.00034 0.00000 -0.00328 -0.00328 3.11739 D27 3.13355 -0.00076 0.00000 -0.00090 -0.00089 3.13266 D28 -0.00299 -0.00022 0.00000 -0.00141 -0.00141 -0.00440 D29 0.00005 0.00000 0.00000 -0.00213 -0.00214 -0.00208 D30 -3.13664 0.00053 0.00000 -0.00088 -0.00088 -3.13752 D31 3.13678 -0.00053 0.00000 -0.00169 -0.00169 3.13509 D32 0.00009 0.00000 0.00000 -0.00044 -0.00043 -0.00034 D33 0.02592 0.00088 0.00000 0.00223 0.00223 0.02815 D34 -3.13353 0.00076 0.00000 -0.00032 -0.00031 -3.13384 D35 -3.12076 0.00034 0.00000 0.00098 0.00098 -3.11978 D36 0.00298 0.00022 0.00000 -0.00157 -0.00156 0.00142 D37 0.87962 -0.00209 0.00000 -0.00463 -0.00449 0.87513 D38 1.34672 -0.00087 0.00000 0.00022 0.00059 1.34731 D39 2.68135 0.00546 0.00000 -0.03732 -0.03883 2.64252 D40 -1.02199 -0.00602 0.00000 0.03517 0.03688 -0.98511 D41 3.06231 -0.00156 0.00000 -0.00541 -0.00557 3.05674 D42 -2.75378 -0.00034 0.00000 -0.00055 -0.00049 -2.75427 D43 -1.41915 0.00599 0.00000 -0.03810 -0.03991 -1.45906 D44 1.16070 -0.00549 0.00000 0.03439 0.03580 1.19650 D45 -0.87963 0.00208 0.00000 0.00714 0.00652 -0.87311 D46 -1.34671 0.00087 0.00000 0.01433 0.01464 -1.33207 D47 -2.68138 -0.00547 0.00000 -0.05581 -0.05471 -2.73609 D48 1.02183 0.00603 0.00000 0.07706 0.07579 1.09762 D49 -3.06227 0.00156 0.00000 0.00699 0.00656 -3.05571 D50 2.75383 0.00034 0.00000 0.01418 0.01468 2.76852 D51 1.41917 -0.00600 0.00000 -0.05596 -0.05467 1.36450 D52 -1.16081 0.00551 0.00000 0.07691 0.07583 -1.08497 Item Value Threshold Converged? Maximum Force 0.063253 0.000450 NO RMS Force 0.010466 0.000300 NO Maximum Displacement 0.275690 0.001800 NO RMS Displacement 0.052477 0.001200 NO Predicted change in Energy=-8.333658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681076 0.750118 -0.654749 2 6 0 -0.661229 -0.708499 -0.638421 3 6 0 -1.785376 -1.397006 -0.044428 4 6 0 -2.852333 -0.715132 0.452549 5 6 0 -2.876796 0.724353 0.432539 6 6 0 -1.831713 1.423610 -0.081697 7 6 0 0.442042 1.457363 -1.022308 8 6 0 0.500391 -1.383075 -0.977768 9 1 0 -1.754811 -2.485058 -0.025858 10 1 0 -3.705707 -1.239531 0.878332 11 1 0 -3.747397 1.231831 0.843461 12 1 0 -1.834145 2.512223 -0.096499 13 1 0 1.173973 1.110369 -1.743349 14 1 0 1.170397 -1.056753 -1.767700 15 16 0 1.854017 -0.035741 0.385825 16 8 0 3.189265 -0.123024 -0.151232 17 8 0 1.517169 -0.146134 1.781443 18 1 0 0.527733 2.518511 -0.813837 19 1 0 0.613692 -2.437700 -0.747098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458843 0.000000 3 C 2.490404 1.445882 0.000000 4 C 2.843839 2.447692 1.360270 0.000000 5 C 2.450315 2.847588 2.432871 1.439831 0.000000 6 C 1.451187 2.495168 2.821243 2.429259 1.358528 7 C 1.377204 2.460800 3.750342 4.212819 3.697103 8 C 2.459820 1.385485 2.469017 3.705767 4.223222 9 H 3.466234 2.174239 1.088640 2.136836 3.430641 10 H 3.931594 3.442583 2.136342 1.088363 2.177766 11 H 3.446593 3.935135 3.398332 2.178214 1.088272 12 H 2.178583 3.470225 3.909880 3.428408 2.136231 13 H 2.180834 2.810181 4.234502 4.936148 4.614350 14 H 2.816273 2.179772 3.438318 4.607446 4.938943 15 S 2.850801 2.797883 3.909392 4.755602 4.791714 16 O 3.999431 3.925104 5.136292 6.100495 6.152718 17 O 3.401556 3.304152 3.975587 4.602419 4.678057 18 H 2.147963 3.443544 4.612346 4.846135 4.045154 19 H 3.441967 2.151132 2.707825 4.052126 4.855268 6 7 8 9 10 6 C 0.000000 7 C 2.460864 0.000000 8 C 3.757543 2.841386 0.000000 9 H 3.909823 4.621879 2.684481 0.000000 10 H 3.394971 5.299952 4.599671 2.484933 0.000000 11 H 2.136010 4.591662 5.310208 4.305970 2.471959 12 H 1.088717 2.674113 4.626017 4.998410 4.304497 13 H 3.448674 1.084448 2.693899 4.945164 6.017185 14 H 4.243521 2.721560 1.085995 3.692006 5.550791 15 S 3.991602 2.491159 2.346699 4.380900 5.709834 16 O 5.254249 3.286887 3.082358 5.480768 7.060257 17 O 4.141303 3.404133 3.190158 4.409394 5.411983 18 H 2.702188 1.084822 3.905124 5.555774 5.908327 19 H 4.618710 3.908544 1.085486 2.476336 4.768107 11 12 13 14 15 11 H 0.000000 12 H 2.486656 0.000000 13 H 5.561134 3.704873 0.000000 14 H 6.020006 4.955580 2.167263 0.000000 15 S 5.761251 4.508581 2.511854 2.479410 0.000000 16 O 7.137389 5.672933 2.849122 2.749663 1.441851 17 O 5.522160 4.671706 3.757758 3.680475 1.439932 18 H 4.762238 2.468417 1.806787 3.755714 3.118080 19 H 5.917300 5.560299 3.727630 1.805148 2.931097 16 17 18 19 16 O 0.000000 17 O 2.555714 0.000000 18 H 3.807953 3.849000 0.000000 19 H 3.513738 3.530024 4.957406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728696 0.815208 -0.562530 2 6 0 -0.662306 -0.634470 -0.711691 3 6 0 -1.755794 -1.422453 -0.188296 4 6 0 -2.836980 -0.836724 0.393334 5 6 0 -2.907426 0.594217 0.536716 6 6 0 -1.892206 1.381257 0.094568 7 6 0 0.366263 1.596210 -0.858826 8 6 0 0.515409 -1.227607 -1.136831 9 1 0 -1.690433 -2.504037 -0.293371 10 1 0 -3.667369 -1.433790 0.765490 11 1 0 -3.788011 1.022973 1.011138 12 1 0 -1.929418 2.463904 0.203170 13 1 0 1.098925 1.357235 -1.621798 14 1 0 1.163854 -0.792216 -1.891377 15 16 0 1.844063 0.001288 0.356987 16 8 0 3.173946 0.019429 -0.199806 17 8 0 1.529994 -0.277004 1.734419 18 1 0 0.421045 2.629301 -0.532390 19 1 0 0.665294 -2.297195 -1.028223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833163 0.6816688 0.6378320 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.1323472938 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998001 -0.061947 -0.006129 -0.010872 Ang= -7.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.183780409 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0065 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 -0.029049373 -0.010243473 0.004465069 2 6 -0.028832486 0.009518953 0.003728166 3 6 0.014724073 -0.000335368 -0.007004291 4 6 -0.007639838 0.013742070 0.002926051 5 6 -0.007162513 -0.013850362 0.003299507 6 6 0.014702778 0.000429360 -0.007095759 7 6 0.021289265 0.005531774 0.001853312 8 6 0.021359520 -0.003149835 0.002353830 9 1 -0.000618386 0.001229786 0.000597391 10 1 0.001800860 -0.000809397 -0.000886446 11 1 0.001777370 0.000840861 -0.000896706 12 1 -0.000571958 -0.001231603 0.000628635 13 1 -0.002783243 -0.001761228 -0.002290514 14 1 -0.002910027 0.001428947 -0.002052221 15 16 -0.037113224 0.005562495 -0.042034113 16 8 0.043734637 -0.003438281 0.000391737 17 8 0.003136705 -0.003519434 0.040075330 18 1 -0.003053501 0.002211750 0.000885137 19 1 -0.002790660 -0.002157014 0.001055886 ------------------------------------------------------------------- Cartesian Forces: Max 0.043734637 RMS 0.013705774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040563374 RMS 0.006739132 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 --- -0.02338 -0.00258 0.00868 0.01206 0.01330 Eigenvalues --- 0.01356 0.01747 0.01763 0.01962 0.02068 Eigenvalues --- 0.02108 0.02195 0.02239 0.02696 0.02706 Eigenvalues --- 0.02771 0.02939 0.03852 0.04122 0.04841 Eigenvalues --- 0.05404 0.08998 0.09978 0.10801 0.11085 Eigenvalues --- 0.11667 0.12428 0.12629 0.15262 0.16188 Eigenvalues --- 0.18575 0.18597 0.19408 0.23872 0.29648 Eigenvalues --- 0.30848 0.32480 0.32565 0.35183 0.35460 Eigenvalues --- 0.35480 0.35635 0.36293 0.36979 0.37011 Eigenvalues --- 0.45983 0.48310 0.54223 0.54624 0.77518 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.52489 0.50941 -0.30603 0.29842 -0.25652 D22 R19 R20 A29 R5 1 0.24797 0.15387 0.14542 -0.10136 -0.07681 RFO step: Lambda0=1.652364045D-03 Lambda=-1.35658596D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05254676 RMS(Int)= 0.00250579 Iteration 2 RMS(Cart)= 0.00335764 RMS(Int)= 0.00084501 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00084499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75681 -0.00860 0.00000 -0.00084 -0.00044 2.75638 R2 2.74235 -0.01037 0.00000 -0.00713 -0.00713 2.73521 R3 2.60254 0.01958 0.00000 0.00235 0.00241 2.60495 R4 2.73232 -0.01024 0.00000 -0.01737 -0.01736 2.71497 R5 2.61819 0.01955 0.00000 0.01903 0.01937 2.63756 R6 2.57054 0.00686 0.00000 0.00844 0.00844 2.57898 R7 2.05723 -0.00124 0.00000 -0.00180 -0.00180 2.05543 R8 2.72089 -0.00973 0.00000 -0.01103 -0.01104 2.70985 R9 2.05671 -0.00137 0.00000 -0.00157 -0.00157 2.05514 R10 2.56725 0.00681 0.00000 0.00472 0.00471 2.57196 R11 2.05654 -0.00137 0.00000 -0.00176 -0.00176 2.05478 R12 2.05738 -0.00124 0.00000 -0.00162 -0.00162 2.05575 R13 2.04931 0.00119 0.00000 -0.00244 -0.00197 2.04734 R14 4.70761 0.00412 0.00000 0.22406 0.22353 4.93113 R15 2.05002 0.00209 0.00000 0.00104 0.00104 2.05105 R16 2.05223 0.00121 0.00000 0.00064 0.00080 2.05303 R17 4.43462 0.00304 0.00000 -0.08169 -0.08222 4.35240 R18 2.05127 0.00203 0.00000 0.00215 0.00215 2.05342 R19 4.74672 -0.00186 0.00000 0.06706 0.06706 4.81378 R20 4.68541 -0.00193 0.00000 -0.00464 -0.00432 4.68109 R21 2.72470 0.04056 0.00000 0.02382 0.02382 2.74853 R22 2.72108 0.03838 0.00000 0.02369 0.02369 2.74477 A1 2.06053 0.00193 0.00000 0.00138 0.00135 2.06188 A2 2.10058 -0.00360 0.00000 0.00703 0.00705 2.10764 A3 2.11025 0.00152 0.00000 -0.00622 -0.00630 2.10395 A4 2.06024 0.00180 0.00000 0.00075 0.00063 2.06087 A5 2.08918 -0.00322 0.00000 -0.00321 -0.00285 2.08633 A6 2.11838 0.00125 0.00000 0.00116 0.00091 2.11929 A7 2.11908 -0.00042 0.00000 -0.00020 -0.00016 2.11893 A8 2.05004 0.00103 0.00000 0.00539 0.00537 2.05541 A9 2.11390 -0.00061 0.00000 -0.00523 -0.00525 2.10865 A10 2.10529 -0.00145 0.00000 0.00107 0.00110 2.10639 A11 2.11346 -0.00100 0.00000 -0.00834 -0.00835 2.10511 A12 2.06442 0.00245 0.00000 0.00726 0.00725 2.07167 A13 2.10225 -0.00148 0.00000 -0.00234 -0.00233 2.09991 A14 2.06525 0.00246 0.00000 0.00819 0.00818 2.07343 A15 2.11568 -0.00098 0.00000 -0.00586 -0.00587 2.10981 A16 2.11829 -0.00042 0.00000 -0.00090 -0.00088 2.11741 A17 2.04930 0.00101 0.00000 0.00443 0.00441 2.05372 A18 2.11542 -0.00060 0.00000 -0.00356 -0.00357 2.11185 A19 2.16947 -0.00055 0.00000 -0.00097 -0.00195 2.16752 A20 1.57437 0.00706 0.00000 -0.02083 -0.02082 1.55355 A21 2.11234 -0.00305 0.00000 -0.00394 -0.00378 2.10856 A22 1.96866 0.00241 0.00000 0.01705 0.01678 1.98544 A23 2.01849 -0.00034 0.00000 0.04732 0.04727 2.06576 A24 2.15211 -0.00079 0.00000 -0.01891 -0.01992 2.13219 A25 1.63259 0.00730 0.00000 0.04337 0.04402 1.67661 A26 2.10425 -0.00305 0.00000 -0.01233 -0.01241 2.09184 A27 1.96288 0.00209 0.00000 0.00983 0.00899 1.97187 A28 1.95425 -0.00058 0.00000 -0.02756 -0.02763 1.92663 A29 1.25426 -0.00235 0.00000 -0.02031 -0.02092 1.23335 A30 1.15882 -0.00219 0.00000 -0.02532 -0.02525 1.13357 A31 1.92904 0.00674 0.00000 0.05918 0.05682 1.98586 A32 2.05016 0.00369 0.00000 0.05993 0.05881 2.10897 A33 1.17370 -0.00225 0.00000 -0.00897 -0.00863 1.16507 A34 1.85770 0.00663 0.00000 -0.02134 -0.02142 1.83628 A35 1.96517 0.00350 0.00000 -0.03079 -0.03005 1.93512 A36 0.89824 -0.00251 0.00000 -0.01170 -0.01052 0.88772 A37 1.53340 0.00736 0.00000 0.05922 0.05824 1.59163 A38 2.48686 0.00383 0.00000 0.04694 0.04475 2.53161 A39 1.47755 0.00735 0.00000 -0.00404 -0.00338 1.47417 A40 2.41248 0.00368 0.00000 -0.03139 -0.03163 2.38085 A41 2.18097 -0.01228 0.00000 -0.05406 -0.06057 2.12040 D1 -0.00680 -0.00002 0.00000 -0.00809 -0.00807 -0.01487 D2 -2.96346 0.00089 0.00000 -0.00049 -0.00051 -2.96397 D3 2.97170 -0.00087 0.00000 0.00629 0.00647 2.97817 D4 0.01505 0.00003 0.00000 0.01390 0.01403 0.02908 D5 -0.02305 -0.00069 0.00000 0.00136 0.00136 -0.02169 D6 3.13820 -0.00057 0.00000 0.00333 0.00333 3.14153 D7 -3.00061 0.00067 0.00000 -0.01440 -0.01445 -3.01506 D8 0.16064 0.00078 0.00000 -0.01244 -0.01248 0.14816 D9 0.55338 0.00391 0.00000 -0.07346 -0.07353 0.47985 D10 -0.77727 0.00247 0.00000 0.02401 0.02389 -0.75337 D11 -2.88013 -0.00096 0.00000 -0.01777 -0.01787 -2.89800 D12 -2.75600 0.00305 0.00000 -0.05790 -0.05788 -2.81388 D13 2.19655 0.00161 0.00000 0.03957 0.03954 2.23609 D14 0.09368 -0.00182 0.00000 -0.00221 -0.00222 0.09146 D15 0.03248 0.00071 0.00000 0.00988 0.00984 0.04232 D16 -3.12822 0.00060 0.00000 0.00766 0.00761 -3.12061 D17 2.98589 -0.00071 0.00000 0.00166 0.00171 2.98759 D18 -0.17482 -0.00082 0.00000 -0.00057 -0.00052 -0.17534 D19 -0.66276 -0.00397 0.00000 -0.04135 -0.04080 -0.70356 D20 0.82183 -0.00234 0.00000 0.02947 0.02938 0.85122 D21 2.88404 0.00090 0.00000 0.02147 0.02148 2.90552 D22 2.67009 -0.00307 0.00000 -0.03342 -0.03293 2.63715 D23 -2.12851 -0.00144 0.00000 0.03740 0.03726 -2.09125 D24 -0.06630 0.00180 0.00000 0.02939 0.02935 -0.03695 D25 -0.02875 -0.00067 0.00000 -0.00476 -0.00474 -0.03348 D26 3.11739 -0.00027 0.00000 -0.00421 -0.00419 3.11319 D27 3.13266 -0.00057 0.00000 -0.00257 -0.00256 3.13010 D28 -0.00440 -0.00017 0.00000 -0.00202 -0.00202 -0.00642 D29 -0.00208 0.00001 0.00000 -0.00238 -0.00238 -0.00447 D30 -3.13752 0.00040 0.00000 0.00028 0.00027 -3.13725 D31 3.13509 -0.00039 0.00000 -0.00296 -0.00295 3.13214 D32 -0.00034 0.00000 0.00000 -0.00030 -0.00030 -0.00064 D33 0.02815 0.00066 0.00000 0.00391 0.00389 0.03204 D34 -3.13384 0.00056 0.00000 0.00197 0.00194 -3.13190 D35 -3.11978 0.00026 0.00000 0.00122 0.00123 -3.11855 D36 0.00142 0.00016 0.00000 -0.00072 -0.00072 0.00069 D37 0.87513 -0.00160 0.00000 -0.00526 -0.00528 0.86985 D38 1.34731 -0.00076 0.00000 0.00050 0.00055 1.34786 D39 2.64252 0.00320 0.00000 -0.05049 -0.05207 2.59045 D40 -0.98511 -0.00387 0.00000 0.05016 0.05176 -0.93335 D41 3.05674 -0.00110 0.00000 -0.00598 -0.00611 3.05063 D42 -2.75427 -0.00027 0.00000 -0.00021 -0.00028 -2.75455 D43 -1.45906 0.00370 0.00000 -0.05120 -0.05290 -1.51195 D44 1.19650 -0.00337 0.00000 0.04944 0.05093 1.24743 D45 -0.87311 0.00131 0.00000 0.00660 0.00597 -0.86714 D46 -1.33207 0.00070 0.00000 0.01662 0.01664 -1.31544 D47 -2.73609 -0.00375 0.00000 -0.05804 -0.05671 -2.79280 D48 1.09762 0.00399 0.00000 0.07157 0.07007 1.16769 D49 -3.05571 0.00107 0.00000 0.00724 0.00699 -3.04872 D50 2.76852 0.00046 0.00000 0.01726 0.01765 2.78617 D51 1.36450 -0.00399 0.00000 -0.05740 -0.05570 1.30880 D52 -1.08497 0.00375 0.00000 0.07221 0.07109 -1.01389 Item Value Threshold Converged? Maximum Force 0.040563 0.000450 NO RMS Force 0.006739 0.000300 NO Maximum Displacement 0.305594 0.001800 NO RMS Displacement 0.055126 0.001200 NO Predicted change in Energy=-4.644664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702603 0.773756 -0.661898 2 6 0 -0.659347 -0.683783 -0.626400 3 6 0 -1.763347 -1.378616 -0.024326 4 6 0 -2.848736 -0.706512 0.458078 5 6 0 -2.901334 0.725851 0.414507 6 6 0 -1.863301 1.435930 -0.105742 7 6 0 0.401820 1.502630 -1.048162 8 6 0 0.525154 -1.345216 -0.954339 9 1 0 -1.716606 -2.464501 0.017348 10 1 0 -3.688990 -1.247124 0.887542 11 1 0 -3.779241 1.230081 0.811167 12 1 0 -1.887603 2.523091 -0.136145 13 1 0 1.167467 1.136890 -1.721798 14 1 0 1.160878 -1.021053 -1.773531 15 16 0 1.893684 -0.077455 0.396438 16 8 0 3.234544 -0.265664 -0.134714 17 8 0 1.593903 -0.307847 1.798835 18 1 0 0.454551 2.571158 -0.865135 19 1 0 0.637203 -2.400892 -0.722521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458612 0.000000 3 C 2.482817 1.436698 0.000000 4 C 2.837504 2.443365 1.364737 0.000000 5 C 2.448542 2.845533 2.432359 1.433991 0.000000 6 C 1.447413 2.492744 2.817497 2.424672 1.361022 7 C 1.378480 2.466649 3.746700 4.208941 3.695079 8 C 2.466363 1.395736 2.470480 3.712950 4.231297 9 H 3.460619 2.168678 1.087689 2.136934 3.426319 10 H 3.924694 3.433382 2.134689 1.087533 2.176418 11 H 3.441490 3.932329 3.401056 2.177362 1.087340 12 H 2.177341 3.468862 3.905286 3.421580 2.135635 13 H 2.180003 2.802141 4.218868 4.927461 4.613879 14 H 2.815959 2.177815 3.426173 4.599567 4.933634 15 S 2.930076 2.816345 3.904348 4.784356 4.861874 16 O 4.106025 3.947020 5.121499 6.127972 6.239690 17 O 3.535395 3.331701 3.967567 4.657640 4.815813 18 H 2.147316 3.448536 4.607249 4.837946 4.037896 19 H 3.446323 2.153774 2.700956 4.051729 4.857015 6 7 8 9 10 6 C 0.000000 7 C 2.454257 0.000000 8 C 3.762925 2.852059 0.000000 9 H 3.905129 4.621814 2.687464 0.000000 10 H 3.393896 5.295547 4.600126 2.475792 0.000000 11 H 2.133992 4.583957 5.317611 4.305177 2.480025 12 H 1.087857 2.667316 4.631914 4.992882 4.302028 13 H 3.447697 1.083405 2.676267 4.930773 6.006442 14 H 4.238389 2.733368 1.086417 3.683844 5.536573 15 S 4.081355 2.609444 2.303191 4.344640 5.724994 16 O 5.374410 3.462019 3.029523 5.419584 7.067078 17 O 4.315140 3.578307 3.130227 4.334089 5.442579 18 H 2.690327 1.085371 3.918025 5.554328 5.900855 19 H 4.621054 3.924147 1.086622 2.468171 4.758091 11 12 13 14 15 11 H 0.000000 12 H 2.479429 0.000000 13 H 5.558283 3.710700 0.000000 14 H 6.012740 4.953304 2.158573 0.000000 15 S 5.836415 4.620024 2.547341 2.477124 0.000000 16 O 7.233611 5.832113 2.959527 2.748895 1.454459 17 O 5.675509 4.886640 3.829356 3.668510 1.452469 18 H 4.746944 2.453451 1.816382 3.772009 3.267694 19 H 5.919556 5.564538 3.714247 1.811854 2.868653 16 17 18 19 16 O 0.000000 17 O 2.536157 0.000000 18 H 4.038494 4.084548 0.000000 19 H 3.413341 3.413700 4.977447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799460 0.889763 -0.464775 2 6 0 -0.657024 -0.531797 -0.758762 3 6 0 -1.696511 -1.420744 -0.319056 4 6 0 -2.812670 -0.952927 0.311693 5 6 0 -2.962921 0.445306 0.592227 6 6 0 -1.988257 1.326038 0.236247 7 6 0 0.243435 1.763485 -0.686560 8 6 0 0.561052 -1.016776 -1.237475 9 1 0 -1.575545 -2.482201 -0.523371 10 1 0 -3.603733 -1.634503 0.615668 11 1 0 -3.862897 0.783954 1.099837 12 1 0 -2.086652 2.387810 0.451634 13 1 0 1.015307 1.613485 -1.431865 14 1 0 1.153186 -0.472865 -1.968119 15 16 0 1.873513 0.010457 0.352156 16 8 0 3.210614 0.042110 -0.219343 17 8 0 1.624402 -0.548998 1.669205 18 1 0 0.228358 2.764830 -0.268096 19 1 0 0.749773 -2.086807 -1.250300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9757787 0.6683387 0.6214956 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9200968083 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997959 -0.062480 -0.003786 -0.012602 Ang= -7.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.188250102 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0065 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 -0.017810800 -0.006096722 0.002524429 2 6 -0.016725074 0.005240436 0.001694701 3 6 0.008650791 -0.000348336 -0.003916399 4 6 -0.004768152 0.007843016 0.001528302 5 6 -0.004141083 -0.008011303 0.002024179 6 6 0.008669135 0.000358610 -0.004260262 7 6 0.013335580 0.004154269 0.001393425 8 6 0.012628283 -0.000611721 0.001442356 9 1 -0.000383962 0.000733033 0.000438921 10 1 0.001079445 -0.000509234 -0.000536569 11 1 0.001056895 0.000554042 -0.000532949 12 1 -0.000319328 -0.000727984 0.000465485 13 1 -0.001992075 -0.001121677 -0.001627990 14 1 -0.002032764 0.000682614 -0.001163089 15 16 -0.020169887 0.004858048 -0.023597274 16 8 0.026531833 -0.003578241 -0.001180278 17 8 0.000626046 -0.003527707 0.024383888 18 1 -0.002362167 0.001374554 0.000269073 19 1 -0.001872718 -0.001265698 0.000650052 ------------------------------------------------------------------- Cartesian Forces: Max 0.026531833 RMS 0.008089828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025353724 RMS 0.004102344 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02412 0.00120 0.00869 0.01206 0.01330 Eigenvalues --- 0.01355 0.01743 0.01762 0.01959 0.02068 Eigenvalues --- 0.02107 0.02195 0.02236 0.02695 0.02706 Eigenvalues --- 0.02769 0.02922 0.03847 0.04110 0.04823 Eigenvalues --- 0.05395 0.08905 0.09912 0.10994 0.11242 Eigenvalues --- 0.11667 0.12428 0.12628 0.15241 0.16097 Eigenvalues --- 0.18573 0.18596 0.19404 0.23852 0.29613 Eigenvalues --- 0.30792 0.32396 0.32551 0.35180 0.35459 Eigenvalues --- 0.35480 0.35635 0.36289 0.36977 0.37009 Eigenvalues --- 0.45976 0.48278 0.54222 0.54624 0.77544 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.54057 -0.49942 0.30875 -0.28855 0.25894 D22 R19 R20 A29 D20 1 -0.23898 -0.16255 -0.14142 0.10096 -0.07859 RFO step: Lambda0=4.578761960D-04 Lambda=-5.22996169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03707422 RMS(Int)= 0.00058337 Iteration 2 RMS(Cart)= 0.00065377 RMS(Int)= 0.00018499 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00506 0.00000 -0.00332 -0.00350 2.75287 R2 2.73521 -0.00611 0.00000 -0.01675 -0.01674 2.71847 R3 2.60495 0.01180 0.00000 0.01347 0.01322 2.61817 R4 2.71497 -0.00575 0.00000 -0.01887 -0.01886 2.69610 R5 2.63756 0.01139 0.00000 0.01798 0.01801 2.65557 R6 2.57898 0.00412 0.00000 0.01047 0.01046 2.58944 R7 2.05543 -0.00073 0.00000 -0.00237 -0.00237 2.05306 R8 2.70985 -0.00544 0.00000 -0.01565 -0.01567 2.69418 R9 2.05514 -0.00079 0.00000 -0.00226 -0.00226 2.05288 R10 2.57196 0.00407 0.00000 0.00913 0.00912 2.58108 R11 2.05478 -0.00079 0.00000 -0.00225 -0.00225 2.05253 R12 2.05575 -0.00073 0.00000 -0.00234 -0.00234 2.05341 R13 2.04734 0.00061 0.00000 -0.00282 -0.00296 2.04438 R14 4.93113 0.00337 0.00000 0.16878 0.16889 5.10003 R15 2.05105 0.00128 0.00000 0.00216 0.00216 2.05321 R16 2.05303 0.00057 0.00000 -0.00191 -0.00204 2.05099 R17 4.35240 0.00188 0.00000 0.02622 0.02613 4.37853 R18 2.05342 0.00117 0.00000 0.00239 0.00239 2.05581 R19 4.81378 -0.00094 0.00000 0.08608 0.08609 4.89986 R20 4.68109 -0.00110 0.00000 0.04100 0.04130 4.72238 R21 2.74853 0.02535 0.00000 0.03377 0.03377 2.78230 R22 2.74477 0.02397 0.00000 0.03373 0.03373 2.77850 A1 2.06188 0.00127 0.00000 0.00172 0.00176 2.06364 A2 2.10764 -0.00255 0.00000 0.00172 0.00155 2.10919 A3 2.10395 0.00120 0.00000 -0.00227 -0.00219 2.10177 A4 2.06087 0.00102 0.00000 0.00212 0.00206 2.06293 A5 2.08633 -0.00181 0.00000 0.00024 0.00037 2.08670 A6 2.11929 0.00068 0.00000 -0.00264 -0.00273 2.11656 A7 2.11893 -0.00029 0.00000 -0.00125 -0.00126 2.11766 A8 2.05541 0.00068 0.00000 0.00839 0.00839 2.06380 A9 2.10865 -0.00039 0.00000 -0.00724 -0.00724 2.10141 A10 2.10639 -0.00087 0.00000 -0.00100 -0.00104 2.10534 A11 2.10511 -0.00064 0.00000 -0.01096 -0.01095 2.09417 A12 2.07167 0.00150 0.00000 0.01194 0.01196 2.08363 A13 2.09991 -0.00087 0.00000 -0.00128 -0.00133 2.09858 A14 2.07343 0.00150 0.00000 0.01192 0.01194 2.08536 A15 2.10981 -0.00063 0.00000 -0.01068 -0.01066 2.09915 A16 2.11741 -0.00028 0.00000 -0.00104 -0.00106 2.11635 A17 2.05372 0.00065 0.00000 0.00774 0.00775 2.06147 A18 2.11185 -0.00037 0.00000 -0.00675 -0.00674 2.10511 A19 2.16752 -0.00029 0.00000 -0.01321 -0.01318 2.15433 A20 1.55355 0.00455 0.00000 0.00391 0.00378 1.55733 A21 2.10856 -0.00214 0.00000 -0.01602 -0.01643 2.09214 A22 1.98544 0.00176 0.00000 0.02618 0.02643 2.01187 A23 2.06576 0.00009 0.00000 0.04188 0.04227 2.10803 A24 2.13219 -0.00052 0.00000 -0.02019 -0.02056 2.11162 A25 1.67661 0.00490 0.00000 0.03466 0.03497 1.71158 A26 2.09184 -0.00211 0.00000 -0.01981 -0.02043 2.07141 A27 1.97187 0.00124 0.00000 0.01947 0.01908 1.99095 A28 1.92663 -0.00042 0.00000 -0.00023 0.00017 1.92680 A29 1.23335 -0.00171 0.00000 -0.02808 -0.02784 1.20550 A30 1.13357 -0.00153 0.00000 -0.02944 -0.02920 1.10436 A31 1.98586 0.00350 0.00000 0.04284 0.04265 2.02851 A32 2.10897 0.00142 0.00000 0.01532 0.01535 2.12432 A33 1.16507 -0.00164 0.00000 -0.02312 -0.02290 1.14217 A34 1.83628 0.00406 0.00000 0.02465 0.02493 1.86121 A35 1.93512 0.00189 0.00000 0.00405 0.00425 1.93936 A36 0.88772 -0.00170 0.00000 -0.02003 -0.01980 0.86792 A37 1.59163 0.00394 0.00000 0.05449 0.05427 1.64590 A38 2.53161 0.00139 0.00000 0.00249 0.00246 2.53407 A39 1.47417 0.00437 0.00000 0.03936 0.03972 1.51389 A40 2.38085 0.00200 0.00000 0.00000 0.00013 2.38098 A41 2.12040 -0.00590 0.00000 -0.05065 -0.05078 2.06962 D1 -0.01487 -0.00006 0.00000 -0.00720 -0.00718 -0.02206 D2 -2.96397 0.00050 0.00000 -0.00532 -0.00516 -2.96913 D3 2.97817 -0.00058 0.00000 0.00148 0.00145 2.97962 D4 0.02908 -0.00002 0.00000 0.00336 0.00347 0.03255 D5 -0.02169 -0.00044 0.00000 -0.00655 -0.00661 -0.02830 D6 3.14153 -0.00038 0.00000 -0.00415 -0.00418 3.13735 D7 -3.01506 0.00041 0.00000 -0.01556 -0.01553 -3.03060 D8 0.14816 0.00046 0.00000 -0.01316 -0.01311 0.13505 D9 0.47985 0.00256 0.00000 -0.02220 -0.02212 0.45773 D10 -0.75337 0.00169 0.00000 0.01276 0.01300 -0.74038 D11 -2.89800 -0.00083 0.00000 -0.03524 -0.03495 -2.93295 D12 -2.81388 0.00202 0.00000 -0.01296 -0.01295 -2.82683 D13 2.23609 0.00115 0.00000 0.02199 0.02216 2.25825 D14 0.09146 -0.00136 0.00000 -0.02600 -0.02578 0.06567 D15 0.04232 0.00051 0.00000 0.01694 0.01695 0.05927 D16 -3.12061 0.00042 0.00000 0.01152 0.01152 -3.10909 D17 2.98759 -0.00035 0.00000 0.01537 0.01526 3.00285 D18 -0.17534 -0.00044 0.00000 0.00995 0.00984 -0.16550 D19 -0.70356 -0.00255 0.00000 -0.01529 -0.01504 -0.71860 D20 0.85122 -0.00139 0.00000 0.01580 0.01543 0.86665 D21 2.90552 0.00066 0.00000 0.03158 0.03120 2.93672 D22 2.63715 -0.00200 0.00000 -0.01390 -0.01351 2.62364 D23 -2.09125 -0.00084 0.00000 0.01719 0.01696 -2.07429 D24 -0.03695 0.00121 0.00000 0.03297 0.03272 -0.00422 D25 -0.03348 -0.00046 0.00000 -0.01297 -0.01298 -0.04646 D26 3.11319 -0.00020 0.00000 -0.00842 -0.00843 3.10476 D27 3.13010 -0.00037 0.00000 -0.00758 -0.00763 3.12246 D28 -0.00642 -0.00011 0.00000 -0.00303 -0.00308 -0.00950 D29 -0.00447 0.00000 0.00000 -0.00126 -0.00125 -0.00572 D30 -3.13725 0.00028 0.00000 0.00450 0.00456 -3.13269 D31 3.13214 -0.00026 0.00000 -0.00578 -0.00584 3.12630 D32 -0.00064 0.00002 0.00000 -0.00003 -0.00003 -0.00067 D33 0.03204 0.00044 0.00000 0.01096 0.01097 0.04301 D34 -3.13190 0.00040 0.00000 0.00866 0.00866 -3.12324 D35 -3.11855 0.00017 0.00000 0.00519 0.00523 -3.11332 D36 0.00069 0.00013 0.00000 0.00290 0.00292 0.00361 D37 0.86985 -0.00120 0.00000 -0.01099 -0.01106 0.85879 D38 1.34786 -0.00061 0.00000 -0.01046 -0.01043 1.33743 D39 2.59045 0.00172 0.00000 -0.00651 -0.00691 2.58354 D40 -0.93335 -0.00221 0.00000 0.00247 0.00251 -0.93084 D41 3.05063 -0.00077 0.00000 -0.01262 -0.01242 3.03821 D42 -2.75455 -0.00019 0.00000 -0.01210 -0.01179 -2.76633 D43 -1.51195 0.00214 0.00000 -0.00815 -0.00827 -1.52022 D44 1.24743 -0.00179 0.00000 0.00083 0.00115 1.24858 D45 -0.86714 0.00075 0.00000 0.00843 0.00806 -0.85908 D46 -1.31544 0.00047 0.00000 0.01696 0.01662 -1.29881 D47 -2.79280 -0.00162 0.00000 -0.02625 -0.02632 -2.81912 D48 1.16769 0.00149 0.00000 0.01726 0.01711 1.18480 D49 -3.04872 0.00073 0.00000 0.01272 0.01247 -3.03625 D50 2.78617 0.00045 0.00000 0.02125 0.02104 2.80721 D51 1.30880 -0.00165 0.00000 -0.02196 -0.02191 1.28690 D52 -1.01389 0.00146 0.00000 0.02154 0.02152 -0.99237 Item Value Threshold Converged? Maximum Force 0.025354 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.181548 0.001800 NO RMS Displacement 0.037365 0.001200 NO Predicted change in Energy=-2.523732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720543 0.784682 -0.659780 2 6 0 -0.668003 -0.670533 -0.618162 3 6 0 -1.756961 -1.367439 -0.014828 4 6 0 -2.858882 -0.700102 0.452160 5 6 0 -2.923014 0.723133 0.398235 6 6 0 -1.879853 1.439738 -0.115413 7 6 0 0.382088 1.524341 -1.055583 8 6 0 0.528351 -1.330704 -0.946318 9 1 0 -1.704427 -2.450991 0.044279 10 1 0 -3.690491 -1.255427 0.876619 11 1 0 -3.801934 1.233525 0.781278 12 1 0 -1.915134 2.525411 -0.143859 13 1 0 1.149915 1.143111 -1.715496 14 1 0 1.139454 -0.998557 -1.779499 15 16 0 1.956499 -0.107743 0.407686 16 8 0 3.318228 -0.330514 -0.105952 17 8 0 1.689975 -0.367698 1.830085 18 1 0 0.397305 2.599331 -0.898489 19 1 0 0.615522 -2.392839 -0.727757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456758 0.000000 3 C 2.474218 1.426716 0.000000 4 C 2.830811 2.438527 1.370272 0.000000 5 C 2.444190 2.839092 2.429155 1.425699 0.000000 6 C 1.438553 2.484871 2.811666 2.420651 1.365849 7 C 1.385478 2.472145 3.744475 4.210145 3.698543 8 C 2.473196 1.405267 2.468132 3.718433 4.235327 9 H 3.454462 2.164031 1.086434 2.136527 3.418377 10 H 3.917035 3.422266 2.132080 1.086336 2.175448 11 H 3.431192 3.924970 3.403044 2.176368 1.086150 12 H 2.173329 3.463287 3.898198 3.413185 2.134923 13 H 2.177526 2.792539 4.200602 4.915955 4.607927 14 H 2.809502 2.173294 3.411651 4.588690 4.920406 15 S 3.017027 2.873518 3.944000 4.851881 4.949757 16 O 4.226353 4.033362 5.180836 6.213274 6.349605 17 O 3.652122 3.412577 4.035412 4.764584 4.951744 18 H 2.144648 3.450431 4.599672 4.828381 4.028167 19 H 3.447656 2.150764 2.681117 4.040921 4.847513 6 7 8 9 10 6 C 0.000000 7 C 2.451011 0.000000 8 C 3.763669 2.860876 0.000000 9 H 3.897955 4.622391 2.687307 0.000000 10 H 3.395063 5.295887 4.596455 2.463050 0.000000 11 H 2.130956 4.578720 5.320829 4.303296 2.493269 12 H 1.086618 2.666573 4.635104 4.984413 4.299768 13 H 3.439149 1.081841 2.664158 4.915449 5.991793 14 H 4.222640 2.731789 1.085339 3.677416 5.518090 15 S 4.169643 2.698818 2.317016 4.361794 5.781485 16 O 5.491259 3.600445 3.080586 5.453994 7.137441 17 O 4.449208 3.690184 3.159931 4.364765 5.535935 18 H 2.672698 1.086514 3.932510 5.550841 5.892389 19 H 4.614164 3.937799 1.087887 2.445727 4.733865 11 12 13 14 15 11 H 0.000000 12 H 2.466751 0.000000 13 H 5.546428 3.711512 0.000000 14 H 5.996423 4.942082 2.142649 0.000000 15 S 5.924366 4.714578 2.592897 2.498977 0.000000 16 O 7.343712 5.962032 3.076326 2.827383 1.472331 17 O 5.815923 5.026265 3.891703 3.705422 1.470317 18 H 4.724474 2.433579 1.831529 3.777798 3.386063 19 H 5.911143 5.561865 3.710006 1.823373 2.882553 16 17 18 19 16 O 0.000000 17 O 2.529987 0.000000 18 H 4.212350 4.233127 0.000000 19 H 3.456074 3.434851 4.999853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859203 0.911542 -0.419000 2 6 0 -0.684955 -0.492659 -0.765412 3 6 0 -1.689254 -1.418356 -0.353119 4 6 0 -2.824400 -0.998799 0.289581 5 6 0 -3.008008 0.376875 0.615812 6 6 0 -2.047598 1.293817 0.295856 7 6 0 0.162922 1.824987 -0.620068 8 6 0 0.548823 -0.933358 -1.273695 9 1 0 -1.545101 -2.470111 -0.584138 10 1 0 -3.590800 -1.718399 0.563320 11 1 0 -3.911223 0.687716 1.132824 12 1 0 -2.173600 2.341097 0.556752 13 1 0 0.934485 1.701043 -1.368205 14 1 0 1.098834 -0.340492 -1.997545 15 16 0 1.920453 0.013620 0.335786 16 8 0 3.275820 0.056694 -0.237696 17 8 0 1.729620 -0.633879 1.641986 18 1 0 0.095018 2.817762 -0.183834 19 1 0 0.731650 -2.003346 -1.345792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9694613 0.6468419 0.6010962 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.7839997069 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.022441 -0.005145 -0.006379 Ang= -2.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.190934507 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0067 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 -0.003730587 -0.001479574 -0.000355234 2 6 -0.002027346 0.001667099 0.000570837 3 6 0.000352609 -0.000388175 -0.000362378 4 6 -0.000612849 0.000348758 0.000175226 5 6 -0.000565746 -0.000316822 0.000252122 6 6 0.000449114 0.000196807 -0.000592371 7 6 0.002716755 0.000960740 0.001952431 8 6 0.002403395 0.000090364 0.001085540 9 1 0.000012993 -0.000030670 0.000102823 10 1 -0.000001333 -0.000023985 0.000003438 11 1 0.000014046 0.000034417 0.000013315 12 1 0.000001735 0.000049115 0.000095397 13 1 -0.000209800 0.000083639 -0.000910892 14 1 0.000032458 -0.000239926 -0.000586594 15 16 -0.002715458 -0.000419349 -0.004814607 16 8 0.004684188 -0.000565159 -0.000374780 17 8 -0.000709507 -0.000011882 0.003974148 18 1 -0.000171683 0.000118424 -0.000177233 19 1 0.000077017 -0.000073823 -0.000051188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004814607 RMS 0.001422640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004548474 RMS 0.000767300 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01890 0.00402 0.00858 0.01180 0.01325 Eigenvalues --- 0.01352 0.01722 0.01763 0.01979 0.02070 Eigenvalues --- 0.02106 0.02201 0.02234 0.02692 0.02707 Eigenvalues --- 0.02752 0.02940 0.03844 0.04077 0.04748 Eigenvalues --- 0.05376 0.08817 0.09869 0.10983 0.11224 Eigenvalues --- 0.11666 0.12427 0.12623 0.15215 0.15921 Eigenvalues --- 0.18565 0.18594 0.19396 0.23853 0.29438 Eigenvalues --- 0.30743 0.32307 0.32542 0.35178 0.35459 Eigenvalues --- 0.35480 0.35635 0.36285 0.36976 0.37007 Eigenvalues --- 0.45968 0.47864 0.54220 0.54611 0.76627 Eigenvalues --- 0.78731 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.57424 0.45231 0.32905 -0.28861 0.26946 D12 R20 R19 A29 A35 1 -0.25014 0.12602 0.10563 -0.09195 0.08375 RFO step: Lambda0=1.126192302D-04 Lambda=-2.96619462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01223526 RMS(Int)= 0.00009627 Iteration 2 RMS(Cart)= 0.00011041 RMS(Int)= 0.00004015 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75287 -0.00081 0.00000 0.00196 0.00192 2.75480 R2 2.71847 -0.00004 0.00000 0.00300 0.00300 2.72147 R3 2.61817 0.00286 0.00000 0.00132 0.00128 2.61945 R4 2.69610 0.00026 0.00000 0.00440 0.00440 2.70050 R5 2.65557 0.00279 0.00000 -0.00006 -0.00006 2.65551 R6 2.58944 0.00073 0.00000 -0.00033 -0.00033 2.58911 R7 2.05306 0.00004 0.00000 0.00001 0.00001 2.05307 R8 2.69418 -0.00003 0.00000 0.00304 0.00304 2.69722 R9 2.05288 0.00001 0.00000 -0.00001 -0.00001 2.05287 R10 2.58108 0.00061 0.00000 -0.00044 -0.00045 2.58063 R11 2.05253 0.00001 0.00000 0.00000 0.00000 2.05253 R12 2.05341 0.00005 0.00000 0.00001 0.00001 2.05342 R13 2.04438 0.00066 0.00000 0.00052 0.00048 2.04487 R14 5.10003 0.00067 0.00000 0.06592 0.06594 5.16597 R15 2.05321 0.00009 0.00000 0.00008 0.00008 2.05329 R16 2.05099 0.00057 0.00000 0.00053 0.00056 2.05155 R17 4.37853 -0.00015 0.00000 0.04183 0.04185 4.42038 R18 2.05581 0.00007 0.00000 0.00008 0.00008 2.05589 R19 4.89986 -0.00018 0.00000 0.05024 0.05027 4.95013 R20 4.72238 -0.00039 0.00000 0.01851 0.01849 4.74088 R21 2.78230 0.00455 0.00000 0.00770 0.00770 2.79001 R22 2.77850 0.00398 0.00000 0.00745 0.00745 2.78594 A1 2.06364 0.00035 0.00000 -0.00042 -0.00039 2.06324 A2 2.10919 -0.00085 0.00000 0.00288 0.00282 2.11201 A3 2.10177 0.00046 0.00000 -0.00235 -0.00231 2.09946 A4 2.06293 -0.00005 0.00000 -0.00070 -0.00071 2.06221 A5 2.08670 -0.00014 0.00000 0.00613 0.00609 2.09279 A6 2.11656 0.00018 0.00000 -0.00358 -0.00359 2.11297 A7 2.11766 0.00001 0.00000 0.00031 0.00031 2.11798 A8 2.06380 0.00003 0.00000 -0.00034 -0.00034 2.06346 A9 2.10141 -0.00004 0.00000 0.00001 0.00001 2.10142 A10 2.10534 -0.00011 0.00000 -0.00003 -0.00003 2.10531 A11 2.09417 0.00003 0.00000 0.00004 0.00004 2.09420 A12 2.08363 0.00007 0.00000 -0.00001 -0.00001 2.08363 A13 2.09858 -0.00018 0.00000 0.00010 0.00009 2.09867 A14 2.08536 0.00012 0.00000 0.00002 0.00002 2.08539 A15 2.09915 0.00006 0.00000 -0.00013 -0.00013 2.09902 A16 2.11635 -0.00003 0.00000 0.00061 0.00060 2.11695 A17 2.06147 0.00005 0.00000 -0.00051 -0.00051 2.06096 A18 2.10511 -0.00002 0.00000 -0.00008 -0.00007 2.10504 A19 2.15433 0.00016 0.00000 -0.00107 -0.00107 2.15327 A20 1.55733 0.00116 0.00000 0.00008 0.00009 1.55741 A21 2.09214 -0.00049 0.00000 -0.00173 -0.00175 2.09039 A22 2.01187 0.00012 0.00000 0.00155 0.00156 2.01343 A23 2.10803 0.00009 0.00000 0.01017 0.01017 2.11821 A24 2.11162 0.00015 0.00000 0.00275 0.00273 2.11435 A25 1.71158 0.00108 0.00000 0.00168 0.00169 1.71327 A26 2.07141 -0.00034 0.00000 0.00072 0.00070 2.07211 A27 1.99095 -0.00013 0.00000 0.00070 0.00070 1.99165 A28 1.92680 -0.00020 0.00000 -0.00018 -0.00017 1.92663 A29 1.20550 -0.00015 0.00000 -0.01037 -0.01032 1.19519 A30 1.10436 0.00005 0.00000 -0.00736 -0.00733 1.09703 A31 2.02851 0.00068 0.00000 0.01984 0.01983 2.04834 A32 2.12432 -0.00050 0.00000 -0.02104 -0.02099 2.10333 A33 1.14217 -0.00008 0.00000 -0.00716 -0.00716 1.13500 A34 1.86121 0.00081 0.00000 0.01451 0.01449 1.87570 A35 1.93936 0.00011 0.00000 0.00583 0.00572 1.94509 A36 0.86792 -0.00003 0.00000 -0.00285 -0.00287 0.86504 A37 1.64590 0.00064 0.00000 0.02451 0.02446 1.67036 A38 2.53407 -0.00039 0.00000 -0.02593 -0.02589 2.50818 A39 1.51389 0.00064 0.00000 0.01874 0.01873 1.53262 A40 2.38098 0.00029 0.00000 0.00585 0.00559 2.38657 A41 2.06962 -0.00044 0.00000 -0.00307 -0.00318 2.06644 D1 -0.02206 0.00001 0.00000 0.00013 0.00013 -0.02193 D2 -2.96913 0.00005 0.00000 -0.00988 -0.00990 -2.97903 D3 2.97962 -0.00024 0.00000 0.00089 0.00089 2.98051 D4 0.03255 -0.00020 0.00000 -0.00912 -0.00914 0.02341 D5 -0.02830 -0.00010 0.00000 -0.00186 -0.00186 -0.03017 D6 3.13735 -0.00015 0.00000 -0.00278 -0.00278 3.13456 D7 -3.03060 0.00026 0.00000 -0.00305 -0.00305 -3.03364 D8 0.13505 0.00021 0.00000 -0.00397 -0.00397 0.13109 D9 0.45773 0.00099 0.00000 -0.00083 -0.00085 0.45688 D10 -0.74038 0.00074 0.00000 0.00503 0.00504 -0.73534 D11 -2.93295 0.00001 0.00000 -0.00674 -0.00673 -2.93969 D12 -2.82683 0.00072 0.00000 0.00011 0.00009 -2.82673 D13 2.25825 0.00047 0.00000 0.00597 0.00598 2.26423 D14 0.06567 -0.00026 0.00000 -0.00580 -0.00579 0.05988 D15 0.05927 0.00008 0.00000 0.00165 0.00166 0.06092 D16 -3.10909 0.00008 0.00000 0.00114 0.00115 -3.10793 D17 3.00285 0.00000 0.00000 0.01297 0.01294 3.01579 D18 -0.16550 0.00000 0.00000 0.01246 0.01244 -0.15306 D19 -0.71860 -0.00075 0.00000 0.02198 0.02198 -0.69662 D20 0.86665 -0.00037 0.00000 0.01139 0.01138 0.87803 D21 2.93672 -0.00001 0.00000 0.01268 0.01267 2.94939 D22 2.62364 -0.00068 0.00000 0.01128 0.01128 2.63492 D23 -2.07429 -0.00030 0.00000 0.00070 0.00068 -2.07361 D24 -0.00422 0.00006 0.00000 0.00198 0.00197 -0.00225 D25 -0.04646 -0.00009 0.00000 -0.00174 -0.00175 -0.04822 D26 3.10476 -0.00002 0.00000 -0.00120 -0.00120 3.10356 D27 3.12246 -0.00008 0.00000 -0.00122 -0.00123 3.12123 D28 -0.00950 -0.00002 0.00000 -0.00068 -0.00068 -0.01018 D29 -0.00572 0.00000 0.00000 -0.00004 -0.00004 -0.00576 D30 -3.13269 0.00009 0.00000 0.00088 0.00089 -3.13180 D31 3.12630 -0.00006 0.00000 -0.00058 -0.00059 3.12571 D32 -0.00067 0.00002 0.00000 0.00034 0.00034 -0.00033 D33 0.04301 0.00009 0.00000 0.00187 0.00188 0.04489 D34 -3.12324 0.00015 0.00000 0.00281 0.00282 -3.12043 D35 -3.11332 0.00001 0.00000 0.00094 0.00094 -3.11238 D36 0.00361 0.00006 0.00000 0.00188 0.00188 0.00549 D37 0.85879 -0.00034 0.00000 -0.00472 -0.00468 0.85411 D38 1.33743 -0.00009 0.00000 -0.00438 -0.00435 1.33308 D39 2.58354 0.00032 0.00000 0.00135 0.00133 2.58487 D40 -0.93084 -0.00052 0.00000 -0.01141 -0.01155 -0.94239 D41 3.03821 -0.00007 0.00000 -0.00274 -0.00266 3.03555 D42 -2.76633 0.00017 0.00000 -0.00240 -0.00233 -2.76867 D43 -1.52022 0.00058 0.00000 0.00334 0.00334 -1.51688 D44 1.24858 -0.00025 0.00000 -0.00942 -0.00953 1.23904 D45 -0.85908 0.00033 0.00000 0.00220 0.00219 -0.85689 D46 -1.29881 0.00019 0.00000 0.00556 0.00553 -1.29328 D47 -2.81912 -0.00014 0.00000 -0.01335 -0.01335 -2.83247 D48 1.18480 -0.00027 0.00000 -0.02470 -0.02477 1.16003 D49 -3.03625 0.00022 0.00000 0.00052 0.00053 -3.03571 D50 2.80721 0.00008 0.00000 0.00388 0.00387 2.81108 D51 1.28690 -0.00025 0.00000 -0.01503 -0.01501 1.27189 D52 -0.99237 -0.00039 0.00000 -0.02638 -0.02643 -1.01880 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.064051 0.001800 NO RMS Displacement 0.012254 0.001200 NO Predicted change in Energy=-9.317227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723358 0.787617 -0.660691 2 6 0 -0.667859 -0.668446 -0.616999 3 6 0 -1.757633 -1.366940 -0.011469 4 6 0 -2.861348 -0.700956 0.452692 5 6 0 -2.927931 0.723688 0.396512 6 6 0 -1.885394 1.441332 -0.116328 7 6 0 0.375945 1.532547 -1.058228 8 6 0 0.522470 -1.334692 -0.954513 9 1 0 -1.702786 -2.450232 0.050336 10 1 0 -3.692469 -1.257064 0.877076 11 1 0 -3.807992 1.233186 0.778123 12 1 0 -1.921564 2.527004 -0.143962 13 1 0 1.144879 1.153178 -1.718343 14 1 0 1.139250 -0.997794 -1.781969 15 16 0 1.981716 -0.120473 0.412218 16 8 0 3.352122 -0.353798 -0.085098 17 8 0 1.704492 -0.356876 1.840746 18 1 0 0.381954 2.608461 -0.906662 19 1 0 0.603601 -2.399018 -0.744236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457775 0.000000 3 C 2.476556 1.429044 0.000000 4 C 2.833102 2.440633 1.370097 0.000000 5 C 2.445793 2.841332 2.430385 1.427306 0.000000 6 C 1.440139 2.486811 2.813132 2.421914 1.365613 7 C 1.386155 2.475597 3.748984 4.213251 3.699475 8 C 2.478429 1.405234 2.467638 3.719149 4.238804 9 H 3.456660 2.165911 1.086438 2.136380 3.419734 10 H 3.919319 3.424470 2.131942 1.086333 2.176888 11 H 3.432736 3.927213 3.404127 2.177830 1.086150 12 H 2.174436 3.465031 3.899644 3.414515 2.134674 13 H 2.177745 2.795942 4.205828 4.919457 4.609214 14 H 2.813231 2.175148 3.415094 4.592016 4.924555 15 S 3.048472 2.894790 3.964331 4.877895 4.981715 16 O 4.271262 4.067207 5.209748 6.246355 6.389991 17 O 3.668992 3.430108 4.054287 4.784556 4.971194 18 H 2.144222 3.453134 4.602501 4.828984 4.025663 19 H 3.452889 2.151204 2.679096 4.040039 4.850187 6 7 8 9 10 6 C 0.000000 7 C 2.451357 0.000000 8 C 3.769174 2.872852 0.000000 9 H 3.899409 4.627371 2.684384 0.000000 10 H 3.396132 5.298993 4.596352 2.462922 0.000000 11 H 2.130668 4.578988 5.324370 4.304547 2.494891 12 H 1.086626 2.665216 4.641442 4.985829 4.300906 13 H 3.439774 1.082096 2.675878 4.921583 5.995448 14 H 4.227549 2.740266 1.085634 3.680230 5.521164 15 S 4.203943 2.733712 2.339162 4.374276 5.805541 16 O 5.536700 3.655531 3.118488 5.474073 7.167143 17 O 4.466652 3.706616 3.188537 4.381467 5.555735 18 H 2.669773 1.086554 3.945945 5.554490 5.892786 19 H 4.619270 3.950648 1.087929 2.439957 4.731693 11 12 13 14 15 11 H 0.000000 12 H 2.466336 0.000000 13 H 5.547042 3.710681 0.000000 14 H 6.000546 4.947308 2.151920 0.000000 15 S 5.957096 4.749112 2.619498 2.508764 0.000000 16 O 7.384504 6.009513 3.132153 2.861975 1.476407 17 O 5.834804 5.040249 3.906474 3.722141 1.474256 18 H 4.720755 2.427868 1.832684 3.787444 3.427208 19 H 5.913766 5.567987 3.722897 1.824072 2.903163 16 17 18 19 16 O 0.000000 17 O 2.534476 0.000000 18 H 4.274557 4.253302 0.000000 19 H 3.488805 3.473390 5.015013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873878 0.913259 -0.419029 2 6 0 -0.691818 -0.491458 -0.763606 3 6 0 -1.691902 -1.423174 -0.346588 4 6 0 -2.828809 -1.008623 0.295873 5 6 0 -3.019717 0.368157 0.620271 6 6 0 -2.064508 1.289529 0.298483 7 6 0 0.140214 1.835909 -0.623374 8 6 0 0.536515 -0.931370 -1.285485 9 1 0 -1.541759 -2.474680 -0.574928 10 1 0 -3.591051 -1.731856 0.571631 11 1 0 -3.923925 0.675005 1.137934 12 1 0 -2.194866 2.336108 0.560086 13 1 0 0.911232 1.716688 -1.373208 14 1 0 1.087720 -0.333016 -2.004336 15 16 0 1.940798 0.012934 0.329431 16 8 0 3.304681 0.047588 -0.234838 17 8 0 1.743572 -0.614773 1.648718 18 1 0 0.060012 2.830061 -0.192293 19 1 0 0.717269 -2.001145 -1.366097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9606332 0.6391210 0.5946947 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.2952591117 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000593 -0.001105 -0.001258 Ang= 0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191027277 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 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 -0.001242481 -0.000088384 -0.000017362 2 6 -0.000467551 -0.000035330 0.000219368 3 6 0.000258592 0.000311914 -0.000188661 4 6 0.000064597 0.000300955 -0.000056831 5 6 0.000001606 -0.000343793 0.000029645 6 6 0.000250771 -0.000262660 -0.000251219 7 6 0.000536903 -0.000100007 0.000973026 8 6 0.000264028 0.000103976 0.000343712 9 1 0.000003436 -0.000001604 -0.000002725 10 1 0.000007674 -0.000000136 0.000006238 11 1 0.000004863 -0.000006149 0.000016097 12 1 -0.000001687 0.000006041 -0.000003459 13 1 0.000015352 -0.000046412 -0.000232471 14 1 -0.000052444 -0.000070936 -0.000109334 15 16 0.000402490 0.000733802 -0.000728437 16 8 -0.000113512 -0.000507446 0.000643993 17 8 0.000035694 -0.000068733 -0.000547813 18 1 0.000009839 0.000025495 -0.000095464 19 1 0.000021831 0.000049405 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242481 RMS 0.000329462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598679 RMS 0.000171970 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01339 0.00242 0.00665 0.01110 0.01305 Eigenvalues --- 0.01347 0.01653 0.01767 0.01968 0.02073 Eigenvalues --- 0.02111 0.02203 0.02237 0.02652 0.02708 Eigenvalues --- 0.02729 0.02972 0.03841 0.04045 0.04908 Eigenvalues --- 0.05336 0.08759 0.09873 0.10970 0.11168 Eigenvalues --- 0.11666 0.12427 0.12621 0.15200 0.15850 Eigenvalues --- 0.18568 0.18594 0.19393 0.23849 0.29342 Eigenvalues --- 0.30728 0.32275 0.32543 0.35177 0.35459 Eigenvalues --- 0.35480 0.35635 0.36283 0.36976 0.37007 Eigenvalues --- 0.45965 0.47804 0.54220 0.54615 0.76694 Eigenvalues --- 0.78730 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.59147 0.42151 0.33638 -0.29799 0.27857 D12 R20 A29 R5 A35 1 -0.26590 0.12028 -0.08997 -0.07897 0.07744 RFO step: Lambda0=2.644228995D-05 Lambda=-1.19838992D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02609102 RMS(Int)= 0.00046107 Iteration 2 RMS(Cart)= 0.00043879 RMS(Int)= 0.00016732 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75480 -0.00024 0.00000 0.00371 0.00381 2.75860 R2 2.72147 -0.00040 0.00000 0.00178 0.00177 2.72324 R3 2.61945 0.00060 0.00000 -0.00242 -0.00237 2.61709 R4 2.70050 -0.00046 0.00000 -0.00115 -0.00116 2.69934 R5 2.65551 0.00024 0.00000 0.00039 0.00047 2.65597 R6 2.58911 -0.00010 0.00000 -0.00054 -0.00053 2.58858 R7 2.05307 0.00000 0.00000 -0.00001 -0.00001 2.05306 R8 2.69722 -0.00038 0.00000 0.00093 0.00095 2.69816 R9 2.05287 0.00000 0.00000 0.00008 0.00008 2.05295 R10 2.58063 -0.00002 0.00000 -0.00144 -0.00143 2.57921 R11 2.05253 0.00000 0.00000 -0.00004 -0.00004 2.05248 R12 2.05342 0.00001 0.00000 0.00008 0.00008 2.05350 R13 2.04487 0.00029 0.00000 0.00076 0.00079 2.04565 R14 5.16597 -0.00005 0.00000 0.09830 0.09814 5.26410 R15 2.05329 0.00001 0.00000 -0.00005 -0.00005 2.05324 R16 2.05155 0.00011 0.00000 0.00061 0.00067 2.05222 R17 4.42038 -0.00003 0.00000 -0.01394 -0.01403 4.40635 R18 2.05589 -0.00005 0.00000 -0.00016 -0.00016 2.05572 R19 4.95013 -0.00018 0.00000 0.05162 0.05168 5.00182 R20 4.74088 -0.00011 0.00000 0.00841 0.00843 4.74931 R21 2.79001 -0.00024 0.00000 0.00314 0.00314 2.79314 R22 2.78594 -0.00053 0.00000 0.00266 0.00266 2.78860 A1 2.06324 0.00006 0.00000 -0.00018 -0.00018 2.06306 A2 2.11201 -0.00031 0.00000 0.00092 0.00085 2.11286 A3 2.09946 0.00023 0.00000 -0.00052 -0.00045 2.09900 A4 2.06221 -0.00004 0.00000 -0.00108 -0.00109 2.06113 A5 2.09279 0.00009 0.00000 0.00307 0.00303 2.09582 A6 2.11297 -0.00005 0.00000 -0.00086 -0.00083 2.11214 A7 2.11798 0.00006 0.00000 0.00053 0.00052 2.11850 A8 2.06346 -0.00003 0.00000 -0.00043 -0.00043 2.06303 A9 2.10142 -0.00002 0.00000 -0.00009 -0.00009 2.10133 A10 2.10531 -0.00001 0.00000 0.00116 0.00117 2.10648 A11 2.09420 0.00000 0.00000 -0.00038 -0.00038 2.09382 A12 2.08363 0.00001 0.00000 -0.00076 -0.00077 2.08285 A13 2.09867 -0.00006 0.00000 -0.00064 -0.00063 2.09805 A14 2.08539 0.00002 0.00000 -0.00030 -0.00031 2.08508 A15 2.09902 0.00004 0.00000 0.00094 0.00093 2.09995 A16 2.11695 -0.00002 0.00000 0.00032 0.00030 2.11726 A17 2.06096 0.00001 0.00000 -0.00075 -0.00075 2.06022 A18 2.10504 0.00001 0.00000 0.00047 0.00048 2.10552 A19 2.15327 0.00005 0.00000 -0.00027 -0.00036 2.15290 A20 1.55741 0.00033 0.00000 -0.01064 -0.01065 1.54677 A21 2.09039 -0.00009 0.00000 0.00260 0.00268 2.09306 A22 2.01343 -0.00002 0.00000 0.00034 0.00030 2.01373 A23 2.11821 -0.00001 0.00000 0.02005 0.02002 2.13823 A24 2.11435 0.00004 0.00000 -0.00117 -0.00114 2.11321 A25 1.71327 0.00028 0.00000 0.00768 0.00763 1.72090 A26 2.07211 -0.00014 0.00000 0.00245 0.00255 2.07466 A27 1.99165 0.00002 0.00000 -0.00235 -0.00245 1.98920 A28 1.92663 -0.00004 0.00000 -0.01690 -0.01696 1.90967 A29 1.19519 -0.00007 0.00000 -0.01179 -0.01185 1.18333 A30 1.09703 0.00000 0.00000 -0.01246 -0.01246 1.08457 A31 2.04834 0.00053 0.00000 0.04938 0.04892 2.09726 A32 2.10333 -0.00011 0.00000 -0.01818 -0.01861 2.08472 A33 1.13500 -0.00004 0.00000 -0.00776 -0.00779 1.12722 A34 1.87570 0.00007 0.00000 -0.00607 -0.00589 1.86981 A35 1.94509 -0.00015 0.00000 -0.02472 -0.02492 1.92017 A36 0.86504 -0.00003 0.00000 -0.00676 -0.00674 0.85830 A37 1.67036 0.00044 0.00000 0.05062 0.05042 1.72078 A38 2.50818 -0.00005 0.00000 -0.02519 -0.02575 2.48243 A39 1.53262 0.00015 0.00000 0.01032 0.01089 1.54351 A40 2.38657 -0.00012 0.00000 -0.02336 -0.02375 2.36282 A41 2.06644 -0.00029 0.00000 -0.00986 -0.01078 2.05566 D1 -0.02193 -0.00002 0.00000 -0.00384 -0.00382 -0.02576 D2 -2.97903 0.00002 0.00000 -0.01050 -0.01052 -2.98955 D3 2.98051 -0.00009 0.00000 -0.00213 -0.00206 2.97845 D4 0.02341 -0.00005 0.00000 -0.00879 -0.00875 0.01465 D5 -0.03017 0.00001 0.00000 0.00477 0.00477 -0.02540 D6 3.13456 -0.00002 0.00000 0.00280 0.00281 3.13737 D7 -3.03364 0.00012 0.00000 0.00295 0.00291 -3.03074 D8 0.13109 0.00009 0.00000 0.00098 0.00095 0.13203 D9 0.45688 0.00030 0.00000 -0.01999 -0.02007 0.43682 D10 -0.73534 0.00018 0.00000 0.01098 0.01093 -0.72441 D11 -2.93969 -0.00001 0.00000 -0.00709 -0.00715 -2.94683 D12 -2.82673 0.00022 0.00000 -0.01821 -0.01824 -2.84497 D13 2.26423 0.00009 0.00000 0.01276 0.01276 2.27699 D14 0.05988 -0.00009 0.00000 -0.00532 -0.00532 0.05456 D15 0.06092 0.00003 0.00000 0.00025 0.00024 0.06116 D16 -3.10793 0.00002 0.00000 0.00050 0.00049 -3.10744 D17 3.01579 0.00000 0.00000 0.00742 0.00742 3.02322 D18 -0.15306 -0.00001 0.00000 0.00767 0.00768 -0.14539 D19 -0.69662 -0.00022 0.00000 0.00947 0.00955 -0.68708 D20 0.87803 -0.00013 0.00000 0.02675 0.02688 0.90491 D21 2.94939 -0.00005 0.00000 0.01249 0.01255 2.96194 D22 2.63492 -0.00019 0.00000 0.00262 0.00266 2.63759 D23 -2.07361 -0.00009 0.00000 0.01990 0.02000 -2.05361 D24 -0.00225 -0.00001 0.00000 0.00564 0.00566 0.00341 D25 -0.04822 -0.00001 0.00000 0.00254 0.00255 -0.04567 D26 3.10356 0.00000 0.00000 0.00091 0.00091 3.10447 D27 3.12123 0.00000 0.00000 0.00229 0.00229 3.12352 D28 -0.01018 0.00001 0.00000 0.00066 0.00066 -0.00952 D29 -0.00576 -0.00001 0.00000 -0.00174 -0.00174 -0.00750 D30 -3.13180 0.00002 0.00000 -0.00167 -0.00167 -3.13347 D31 3.12571 -0.00002 0.00000 -0.00012 -0.00011 3.12560 D32 -0.00033 0.00001 0.00000 -0.00004 -0.00005 -0.00038 D33 0.04489 0.00001 0.00000 -0.00203 -0.00205 0.04284 D34 -3.12043 0.00004 0.00000 -0.00003 -0.00005 -3.12048 D35 -3.11238 -0.00002 0.00000 -0.00212 -0.00212 -3.11450 D36 0.00549 0.00001 0.00000 -0.00012 -0.00013 0.00537 D37 0.85411 -0.00012 0.00000 0.00216 0.00231 0.85642 D38 1.33308 -0.00006 0.00000 0.00430 0.00450 1.33758 D39 2.58487 -0.00024 0.00000 -0.02597 -0.02646 2.55841 D40 -0.94239 0.00006 0.00000 0.03278 0.03260 -0.90980 D41 3.03555 0.00001 0.00000 0.00579 0.00599 3.04154 D42 -2.76867 0.00007 0.00000 0.00793 0.00818 -2.76049 D43 -1.51688 -0.00011 0.00000 -0.02234 -0.02278 -1.53966 D44 1.23904 0.00019 0.00000 0.03641 0.03628 1.27532 D45 -0.85689 0.00012 0.00000 -0.00497 -0.00502 -0.86191 D46 -1.29328 0.00003 0.00000 0.00014 0.00006 -1.29322 D47 -2.83247 -0.00043 0.00000 -0.05847 -0.05818 -2.89066 D48 1.16003 0.00001 0.00000 -0.02176 -0.02163 1.13839 D49 -3.03571 0.00014 0.00000 -0.00470 -0.00478 -3.04049 D50 2.81108 0.00005 0.00000 0.00040 0.00031 2.81139 D51 1.27189 -0.00041 0.00000 -0.05821 -0.05794 1.21395 D52 -1.01880 0.00004 0.00000 -0.02150 -0.02139 -1.04019 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.169846 0.001800 NO RMS Displacement 0.026079 0.001200 NO Predicted change in Energy=-4.909667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729977 0.800108 -0.667601 2 6 0 -0.660940 -0.657085 -0.614599 3 6 0 -1.741941 -1.359808 0.000242 4 6 0 -2.849238 -0.700330 0.464337 5 6 0 -2.931315 0.723494 0.396358 6 6 0 -1.898589 1.446731 -0.126367 7 6 0 0.359946 1.552795 -1.071935 8 6 0 0.529854 -1.318961 -0.960002 9 1 0 -1.677387 -2.442099 0.069619 10 1 0 -3.673160 -1.260959 0.896835 11 1 0 -3.815437 1.226483 0.777152 12 1 0 -1.945420 2.531750 -0.163577 13 1 0 1.140566 1.170772 -1.717324 14 1 0 1.139503 -0.978483 -1.791730 15 16 0 1.996226 -0.139862 0.417127 16 8 0 3.366913 -0.443676 -0.045042 17 8 0 1.675382 -0.397145 1.834322 18 1 0 0.355419 2.630561 -0.934293 19 1 0 0.617691 -2.383564 -0.754317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459790 0.000000 3 C 2.476959 1.428430 0.000000 4 C 2.832642 2.440208 1.369817 0.000000 5 C 2.446174 2.842998 2.431392 1.427807 0.000000 6 C 1.441079 2.489214 2.813757 2.421267 1.364857 7 C 1.384902 2.476880 3.748433 4.211361 3.698110 8 C 2.482565 1.405480 2.466737 3.718831 4.241583 9 H 3.457309 2.165085 1.086432 2.136070 3.420537 10 H 3.918900 3.423822 2.131491 1.086373 2.176893 11 H 3.433536 3.928823 3.404684 2.178073 1.086128 12 H 2.174839 3.467273 3.900316 3.414309 2.134316 13 H 2.176750 2.793294 4.202704 4.917235 4.609547 14 H 2.814606 2.174978 3.414571 4.590997 4.925039 15 S 3.080968 2.896983 3.954233 4.877999 5.002647 16 O 4.326556 4.073517 5.190544 6.242265 6.420654 17 O 3.671347 3.394582 3.996082 4.737189 4.954314 18 H 2.144707 3.455981 4.603837 4.829164 4.026184 19 H 3.458251 2.152940 2.680542 4.042028 4.855235 6 7 8 9 10 6 C 0.000000 7 C 2.450781 0.000000 8 C 3.773769 2.878954 0.000000 9 H 3.900043 4.627423 2.682065 0.000000 10 H 3.395236 5.297094 4.595273 2.462211 0.000000 11 H 2.130531 4.578146 5.327152 4.304690 2.494380 12 H 1.086667 2.664241 4.646424 4.986521 4.300488 13 H 3.441476 1.082514 2.673065 4.918014 5.993254 14 H 4.229077 2.744664 1.085987 3.679899 5.519954 15 S 4.240548 2.785643 2.331739 4.349309 5.799044 16 O 5.595155 3.752633 3.106796 5.426952 7.149665 17 O 4.474086 3.738846 3.157567 4.305471 5.498359 18 H 2.671095 1.086529 3.953456 5.556259 5.892911 19 H 4.625705 3.957554 1.087843 2.439197 4.732647 11 12 13 14 15 11 H 0.000000 12 H 2.466912 0.000000 13 H 5.548647 3.713449 0.000000 14 H 6.001038 4.948674 2.150543 0.000000 15 S 5.980965 4.797010 2.646847 2.513227 0.000000 16 O 7.419676 6.090000 3.218632 2.880676 1.478068 17 O 5.822617 5.067567 3.919003 3.711250 1.475662 18 H 4.721919 2.428503 1.833188 3.791462 3.491966 19 H 5.918654 5.574839 3.719420 1.822845 2.882158 16 17 18 19 16 O 0.000000 17 O 2.528923 0.000000 18 H 4.394405 4.309818 0.000000 19 H 3.438671 3.430106 5.024204 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898986 0.934411 -0.394510 2 6 0 -0.679202 -0.457796 -0.774568 3 6 0 -1.654800 -1.424383 -0.381719 4 6 0 -2.802282 -1.055745 0.269274 5 6 0 -3.032273 0.307692 0.625332 6 6 0 -2.102713 1.261536 0.327113 7 6 0 0.089592 1.887987 -0.571601 8 6 0 0.556703 -0.854138 -1.313851 9 1 0 -1.477050 -2.465701 -0.635480 10 1 0 -3.544893 -1.805689 0.526801 11 1 0 -3.945625 0.576648 1.147946 12 1 0 -2.261720 2.298013 0.612203 13 1 0 0.876140 1.799769 -1.310110 14 1 0 1.091376 -0.220456 -2.015235 15 16 0 1.953843 0.025991 0.332470 16 8 0 3.326837 0.023788 -0.214860 17 8 0 1.723323 -0.667680 1.614367 18 1 0 -0.018976 2.871196 -0.122091 19 1 0 0.761753 -1.915879 -1.432436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565497 0.6378446 0.5915372 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4423033210 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017267 0.001073 -0.005042 Ang= -2.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191081439 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0067 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 0.001182102 0.000476939 0.000093905 2 6 0.001008377 -0.000531019 -0.000736956 3 6 -0.000170747 -0.000032665 0.000365650 4 6 0.000113802 -0.000202873 -0.000067484 5 6 0.000166619 0.000122901 -0.000094437 6 6 -0.000138777 0.000028781 0.000152293 7 6 -0.000980657 -0.000401462 -0.000418351 8 6 -0.000605493 0.000549366 -0.000434306 9 1 -0.000023177 0.000035237 0.000008478 10 1 0.000022229 -0.000016637 -0.000028300 11 1 0.000022172 0.000025597 -0.000015198 12 1 -0.000000895 -0.000031138 0.000011020 13 1 -0.000055023 0.000002500 0.000462427 14 1 -0.000208266 0.000025790 0.000125097 15 16 0.002408010 -0.001305900 0.002229230 16 8 -0.001779341 0.000499092 -0.000269042 17 8 -0.000484488 0.000741392 -0.001534859 18 1 -0.000182513 -0.000014369 -0.000011935 19 1 -0.000293933 0.000028469 0.000162769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408010 RMS 0.000668581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668642 RMS 0.000306526 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01596 0.00260 0.00616 0.01104 0.01310 Eigenvalues --- 0.01349 0.01659 0.01766 0.01966 0.02076 Eigenvalues --- 0.02110 0.02200 0.02251 0.02642 0.02706 Eigenvalues --- 0.02727 0.02969 0.03826 0.04033 0.04865 Eigenvalues --- 0.05344 0.08754 0.09843 0.11008 0.11332 Eigenvalues --- 0.11666 0.12427 0.12623 0.15179 0.15812 Eigenvalues --- 0.18567 0.18593 0.19390 0.23844 0.29432 Eigenvalues --- 0.30689 0.32245 0.32537 0.35175 0.35459 Eigenvalues --- 0.35480 0.35635 0.36281 0.36975 0.37006 Eigenvalues --- 0.45960 0.47931 0.54220 0.54612 0.76708 Eigenvalues --- 0.78729 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D12 1 0.54332 0.49167 0.31335 -0.30923 -0.27152 D22 R20 R19 A29 R5 1 0.26103 0.13130 0.09801 -0.09556 -0.08006 RFO step: Lambda0=2.559763364D-05 Lambda=-4.85408247D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771326 RMS(Int)= 0.00004946 Iteration 2 RMS(Cart)= 0.00004888 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 0.00008 0.00000 -0.00228 -0.00229 2.75632 R2 2.72324 0.00003 0.00000 -0.00139 -0.00139 2.72185 R3 2.61709 -0.00112 0.00000 0.00065 0.00065 2.61773 R4 2.69934 0.00018 0.00000 -0.00150 -0.00150 2.69784 R5 2.65597 -0.00122 0.00000 0.00149 0.00149 2.65746 R6 2.58858 -0.00023 0.00000 0.00064 0.00064 2.58922 R7 2.05306 -0.00004 0.00000 -0.00005 -0.00005 2.05301 R8 2.69816 0.00011 0.00000 -0.00124 -0.00124 2.69693 R9 2.05295 -0.00002 0.00000 -0.00006 -0.00006 2.05288 R10 2.57921 -0.00017 0.00000 0.00062 0.00062 2.57983 R11 2.05248 -0.00001 0.00000 0.00000 0.00000 2.05248 R12 2.05350 -0.00003 0.00000 -0.00007 -0.00007 2.05343 R13 2.04565 -0.00023 0.00000 -0.00092 -0.00092 2.04474 R14 5.26410 0.00007 0.00000 -0.01402 -0.01402 5.25008 R15 2.05324 -0.00002 0.00000 -0.00001 -0.00001 2.05323 R16 2.05222 -0.00027 0.00000 0.00010 0.00014 2.05236 R17 4.40635 0.00004 0.00000 -0.03110 -0.03109 4.37525 R18 2.05572 -0.00002 0.00000 0.00016 0.00016 2.05588 R19 5.00182 0.00000 0.00000 0.00335 0.00335 5.00516 R20 4.74931 0.00017 0.00000 -0.00020 -0.00021 4.74910 R21 2.79314 -0.00167 0.00000 -0.00254 -0.00254 2.79060 R22 2.78860 -0.00150 0.00000 -0.00238 -0.00238 2.78622 A1 2.06306 -0.00002 0.00000 0.00028 0.00029 2.06335 A2 2.11286 0.00013 0.00000 -0.00135 -0.00137 2.11150 A3 2.09900 -0.00010 0.00000 0.00114 0.00116 2.10016 A4 2.06113 -0.00002 0.00000 0.00071 0.00071 2.06184 A5 2.09582 0.00014 0.00000 -0.00341 -0.00343 2.09239 A6 2.11214 -0.00013 0.00000 0.00144 0.00143 2.11357 A7 2.11850 -0.00001 0.00000 -0.00048 -0.00049 2.11801 A8 2.06303 0.00003 0.00000 0.00074 0.00074 2.06378 A9 2.10133 -0.00002 0.00000 -0.00028 -0.00028 2.10105 A10 2.10648 0.00000 0.00000 -0.00041 -0.00041 2.10607 A11 2.09382 -0.00003 0.00000 -0.00020 -0.00020 2.09361 A12 2.08285 0.00003 0.00000 0.00061 0.00061 2.08346 A13 2.09805 0.00007 0.00000 0.00016 0.00015 2.09820 A14 2.08508 0.00000 0.00000 0.00043 0.00043 2.08551 A15 2.09995 -0.00007 0.00000 -0.00060 -0.00060 2.09935 A16 2.11726 -0.00002 0.00000 -0.00050 -0.00050 2.11675 A17 2.06022 0.00001 0.00000 0.00073 0.00073 2.06095 A18 2.10552 0.00000 0.00000 -0.00022 -0.00022 2.10530 A19 2.15290 0.00001 0.00000 -0.00063 -0.00064 2.15226 A20 1.54677 -0.00020 0.00000 -0.00240 -0.00239 1.54438 A21 2.09306 0.00005 0.00000 -0.00163 -0.00163 2.09143 A22 2.01373 -0.00002 0.00000 0.00050 0.00048 2.01420 A23 2.13823 0.00008 0.00000 0.00234 0.00233 2.14055 A24 2.11321 -0.00006 0.00000 -0.00363 -0.00369 2.10951 A25 1.72090 -0.00014 0.00000 0.00296 0.00297 1.72387 A26 2.07466 -0.00010 0.00000 -0.00402 -0.00404 2.07062 A27 1.98920 0.00016 0.00000 0.00015 0.00008 1.98928 A28 1.90967 0.00004 0.00000 -0.00164 -0.00165 1.90802 A29 1.18333 -0.00014 0.00000 0.00282 0.00281 1.18614 A30 1.08457 -0.00014 0.00000 0.00091 0.00092 1.08550 A31 2.09726 -0.00028 0.00000 0.00787 0.00787 2.10512 A32 2.08472 -0.00046 0.00000 -0.01624 -0.01623 2.06849 A33 1.12722 -0.00010 0.00000 0.00077 0.00075 1.12797 A34 1.86981 -0.00022 0.00000 -0.00057 -0.00060 1.86921 A35 1.92017 -0.00008 0.00000 -0.00541 -0.00537 1.91480 A36 0.85830 -0.00007 0.00000 -0.00089 -0.00088 0.85743 A37 1.72078 -0.00026 0.00000 0.00749 0.00750 1.72827 A38 2.48243 -0.00051 0.00000 -0.01565 -0.01566 2.46677 A39 1.54351 -0.00021 0.00000 0.00281 0.00282 1.54633 A40 2.36282 -0.00012 0.00000 -0.00375 -0.00385 2.35897 A41 2.05566 0.00077 0.00000 0.00847 0.00847 2.06413 D1 -0.02576 -0.00006 0.00000 -0.00334 -0.00333 -0.02909 D2 -2.98955 -0.00003 0.00000 0.00435 0.00435 -2.98521 D3 2.97845 0.00003 0.00000 -0.00262 -0.00261 2.97584 D4 0.01465 0.00006 0.00000 0.00507 0.00507 0.01972 D5 -0.02540 0.00004 0.00000 0.00017 0.00016 -0.02524 D6 3.13737 0.00004 0.00000 -0.00023 -0.00023 3.13714 D7 -3.03074 -0.00006 0.00000 -0.00034 -0.00035 -3.03109 D8 0.13203 -0.00006 0.00000 -0.00073 -0.00074 0.13129 D9 0.43682 -0.00035 0.00000 0.00808 0.00808 0.44489 D10 -0.72441 -0.00017 0.00000 -0.00029 -0.00029 -0.72471 D11 -2.94683 -0.00015 0.00000 -0.00079 -0.00080 -2.94763 D12 -2.84497 -0.00026 0.00000 0.00873 0.00874 -2.83623 D13 2.27699 -0.00007 0.00000 0.00037 0.00037 2.27736 D14 0.05456 -0.00005 0.00000 -0.00013 -0.00013 0.05443 D15 0.06116 0.00005 0.00000 0.00480 0.00480 0.06596 D16 -3.10744 0.00002 0.00000 0.00390 0.00390 -3.10355 D17 3.02322 0.00004 0.00000 -0.00348 -0.00350 3.01972 D18 -0.14539 0.00001 0.00000 -0.00439 -0.00440 -0.14978 D19 -0.68708 0.00008 0.00000 -0.01985 -0.01983 -0.70690 D20 0.90491 0.00014 0.00000 -0.00139 -0.00137 0.90354 D21 2.96194 0.00004 0.00000 -0.00319 -0.00319 2.95875 D22 2.63759 0.00011 0.00000 -0.01183 -0.01182 2.62577 D23 -2.05361 0.00016 0.00000 0.00662 0.00663 -2.04698 D24 0.00341 0.00007 0.00000 0.00482 0.00482 0.00823 D25 -0.04567 -0.00002 0.00000 -0.00300 -0.00300 -0.04867 D26 3.10447 -0.00003 0.00000 -0.00161 -0.00160 3.10287 D27 3.12352 0.00002 0.00000 -0.00209 -0.00210 3.12142 D28 -0.00952 0.00001 0.00000 -0.00070 -0.00070 -0.01022 D29 -0.00750 -0.00001 0.00000 -0.00032 -0.00032 -0.00781 D30 -3.13347 -0.00001 0.00000 0.00099 0.00099 -3.13248 D31 3.12560 0.00000 0.00000 -0.00171 -0.00171 3.12389 D32 -0.00038 0.00000 0.00000 -0.00040 -0.00040 -0.00078 D33 0.04284 0.00000 0.00000 0.00170 0.00170 0.04454 D34 -3.12048 0.00000 0.00000 0.00212 0.00211 -3.11836 D35 -3.11450 0.00000 0.00000 0.00039 0.00039 -3.11411 D36 0.00537 0.00000 0.00000 0.00080 0.00080 0.00617 D37 0.85642 0.00004 0.00000 0.00268 0.00270 0.85913 D38 1.33758 -0.00001 0.00000 0.00231 0.00229 1.33987 D39 2.55841 -0.00021 0.00000 0.00086 0.00087 2.55928 D40 -0.90980 0.00007 0.00000 0.00278 0.00275 -0.90705 D41 3.04154 -0.00002 0.00000 -0.00022 -0.00020 3.04134 D42 -2.76049 -0.00007 0.00000 -0.00059 -0.00061 -2.76110 D43 -1.53966 -0.00026 0.00000 -0.00204 -0.00203 -1.54169 D44 1.27532 0.00001 0.00000 -0.00013 -0.00015 1.27517 D45 -0.86191 -0.00001 0.00000 -0.00204 -0.00206 -0.86397 D46 -1.29322 0.00002 0.00000 -0.00211 -0.00211 -1.29533 D47 -2.89066 0.00025 0.00000 -0.01119 -0.01120 -2.90185 D48 1.13839 -0.00052 0.00000 -0.01779 -0.01779 1.12060 D49 -3.04049 0.00017 0.00000 0.00168 0.00168 -3.03880 D50 2.81139 0.00019 0.00000 0.00161 0.00163 2.81301 D51 1.21395 0.00042 0.00000 -0.00747 -0.00746 1.20649 D52 -1.04019 -0.00034 0.00000 -0.01406 -0.01405 -1.05424 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.057085 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.150123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728075 0.800206 -0.666893 2 6 0 -0.659231 -0.655859 -0.615962 3 6 0 -1.737060 -1.359580 0.001459 4 6 0 -2.845368 -0.701136 0.465601 5 6 0 -2.928318 0.721979 0.397590 6 6 0 -1.895674 1.446244 -0.124734 7 6 0 0.362782 1.551892 -1.071742 8 6 0 0.535733 -1.313251 -0.958725 9 1 0 -1.670846 -2.441630 0.072595 10 1 0 -3.668086 -1.262738 0.899042 11 1 0 -3.812245 1.224882 0.778945 12 1 0 -1.942737 2.531279 -0.160025 13 1 0 1.137786 1.171200 -1.723838 14 1 0 1.135448 -0.976748 -1.799342 15 16 0 1.988375 -0.142942 0.412679 16 8 0 3.359032 -0.456396 -0.038713 17 8 0 1.645174 -0.388638 1.825375 18 1 0 0.358005 2.629521 -0.933071 19 1 0 0.623399 -2.377564 -0.751038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458581 0.000000 3 C 2.475766 1.427637 0.000000 4 C 2.831873 2.439473 1.370155 0.000000 5 C 2.445468 2.841563 2.430824 1.427152 0.000000 6 C 1.440343 2.487757 2.813136 2.421086 1.365187 7 C 1.385245 2.475159 3.746701 4.210913 3.698518 8 C 2.479733 1.406267 2.467729 3.719574 4.240448 9 H 3.456177 2.164822 1.086406 2.136183 3.419837 10 H 3.918107 3.422974 2.131642 1.086339 2.176652 11 H 3.432624 3.927398 3.404456 2.177746 1.086127 12 H 2.174611 3.465994 3.899636 3.413892 2.134448 13 H 2.176283 2.791918 4.200742 4.915771 4.608195 14 H 2.812957 2.173530 3.411854 4.588336 4.922030 15 S 3.071499 2.886348 3.940581 4.866154 4.992213 16 O 4.321817 4.064411 5.175665 6.229672 6.411685 17 O 3.641024 3.367761 3.963446 4.702298 4.918218 18 H 2.144018 3.453845 4.601692 4.828163 4.026076 19 H 3.454242 2.151198 2.678490 4.040169 4.851928 6 7 8 9 10 6 C 0.000000 7 C 2.451246 0.000000 8 C 3.771219 2.872583 0.000000 9 H 3.899366 4.625297 2.684371 0.000000 10 H 3.395313 5.296606 4.596297 2.462067 0.000000 11 H 2.130466 4.578519 5.326024 4.304397 2.494686 12 H 1.086628 2.665679 4.643398 4.985766 4.300351 13 H 3.440154 1.082029 2.668401 4.916109 5.991658 14 H 4.226453 2.742341 1.086062 3.677678 5.516975 15 S 4.230859 2.778223 2.315284 4.334688 5.786713 16 O 5.589219 3.752051 3.090573 5.408624 7.135122 17 O 4.439293 3.715303 3.136396 4.275863 5.463779 18 H 2.670696 1.086525 3.946859 5.553753 5.892006 19 H 4.621633 3.951127 1.087926 2.438449 4.731009 11 12 13 14 15 11 H 0.000000 12 H 2.466455 0.000000 13 H 5.547037 3.712809 0.000000 14 H 5.997867 4.946599 2.149276 0.000000 15 S 5.970955 4.788851 2.648618 2.513116 0.000000 16 O 7.410971 6.086845 3.228413 2.883558 1.476722 17 O 5.786353 5.033968 3.909917 3.707326 1.474403 18 H 4.721758 2.429128 1.833050 3.789462 3.486503 19 H 5.915522 5.570556 3.715463 1.823026 2.865473 16 17 18 19 16 O 0.000000 17 O 2.533126 0.000000 18 H 4.396468 4.286620 0.000000 19 H 3.417892 3.411416 5.017417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894003 0.934448 -0.395684 2 6 0 -0.672793 -0.456165 -0.776102 3 6 0 -1.645296 -1.424537 -0.382858 4 6 0 -2.795440 -1.057420 0.264998 5 6 0 -3.027971 0.305297 0.619531 6 6 0 -2.098527 1.260452 0.323644 7 6 0 0.095358 1.887894 -0.571788 8 6 0 0.568424 -0.848022 -1.308472 9 1 0 -1.464558 -2.465976 -0.633890 10 1 0 -3.536812 -1.808785 0.521806 11 1 0 -3.942497 0.573705 1.140368 12 1 0 -2.259046 2.296409 0.609629 13 1 0 0.877691 1.802390 -1.314371 14 1 0 1.094479 -0.216659 -2.018526 15 16 0 1.948148 0.025744 0.332695 16 8 0 3.323836 0.011857 -0.203959 17 8 0 1.691491 -0.657540 1.613756 18 1 0 -0.015111 2.870819 -0.122131 19 1 0 0.774345 -1.910018 -1.423991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624165 0.6416075 0.5947795 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.5893670146 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000372 0.001435 0.000105 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191091450 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0067 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 0.000478254 0.000136710 0.000009467 2 6 0.000340036 -0.000045726 -0.000009407 3 6 -0.000036265 -0.000067452 0.000006894 4 6 0.000011346 -0.000060782 0.000040008 5 6 0.000012926 0.000111545 -0.000003283 6 6 -0.000070122 0.000078518 0.000154238 7 6 -0.000658130 -0.000077193 -0.000237555 8 6 -0.000019185 0.000063115 -0.000267755 9 1 -0.000007199 0.000004315 -0.000034518 10 1 -0.000010920 0.000009499 -0.000000701 11 1 -0.000008081 -0.000008543 -0.000008664 12 1 -0.000006117 0.000000180 -0.000024102 13 1 0.000206432 -0.000071344 0.000255672 14 1 0.000037104 -0.000060666 0.000165989 15 16 -0.000211142 -0.000083933 -0.000260440 16 8 -0.000199612 -0.000018270 0.000193148 17 8 0.000161062 0.000124672 -0.000103390 18 1 0.000021429 -0.000005837 0.000082182 19 1 -0.000041820 -0.000028808 0.000042217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658130 RMS 0.000156968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436616 RMS 0.000080527 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01350 0.00128 0.00617 0.01097 0.01325 Eigenvalues --- 0.01348 0.01672 0.01762 0.01977 0.02071 Eigenvalues --- 0.02105 0.02192 0.02209 0.02648 0.02706 Eigenvalues --- 0.02727 0.03009 0.03789 0.04025 0.04861 Eigenvalues --- 0.05333 0.08788 0.09836 0.11052 0.11362 Eigenvalues --- 0.11666 0.12427 0.12622 0.15175 0.15830 Eigenvalues --- 0.18566 0.18593 0.19391 0.23840 0.29434 Eigenvalues --- 0.30696 0.32250 0.32541 0.35175 0.35459 Eigenvalues --- 0.35480 0.35635 0.36282 0.36975 0.37006 Eigenvalues --- 0.45975 0.47863 0.54220 0.54609 0.76445 Eigenvalues --- 0.78728 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.52822 0.51923 0.30155 -0.28585 0.25235 D12 R20 R19 A29 D20 1 -0.24808 0.14977 0.14358 -0.10284 0.08569 RFO step: Lambda0=1.152697385D-06 Lambda=-1.27716737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854223 RMS(Int)= 0.00005213 Iteration 2 RMS(Cart)= 0.00005145 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75632 0.00008 0.00000 -0.00018 -0.00017 2.75615 R2 2.72185 0.00012 0.00000 0.00079 0.00079 2.72264 R3 2.61773 -0.00044 0.00000 -0.00140 -0.00139 2.61635 R4 2.69784 0.00007 0.00000 -0.00065 -0.00065 2.69719 R5 2.65746 -0.00018 0.00000 0.00189 0.00189 2.65935 R6 2.58922 0.00005 0.00000 0.00058 0.00058 2.58979 R7 2.05301 -0.00001 0.00000 -0.00005 -0.00005 2.05296 R8 2.69693 0.00009 0.00000 0.00012 0.00012 2.69704 R9 2.05288 0.00000 0.00000 0.00001 0.00001 2.05290 R10 2.57983 -0.00004 0.00000 -0.00013 -0.00013 2.57970 R11 2.05248 0.00000 0.00000 -0.00002 -0.00002 2.05246 R12 2.05343 0.00000 0.00000 -0.00002 -0.00002 2.05341 R13 2.04474 0.00007 0.00000 -0.00019 -0.00018 2.04456 R14 5.25008 -0.00004 0.00000 0.01124 0.01122 5.26130 R15 2.05323 0.00000 0.00000 -0.00005 -0.00005 2.05319 R16 2.05236 -0.00013 0.00000 0.00003 0.00005 2.05241 R17 4.37525 -0.00010 0.00000 -0.03098 -0.03098 4.34428 R18 2.05588 0.00003 0.00000 0.00039 0.00039 2.05627 R19 5.00516 -0.00010 0.00000 0.00334 0.00335 5.00852 R20 4.74910 -0.00002 0.00000 -0.01011 -0.01012 4.73898 R21 2.79060 -0.00024 0.00000 -0.00037 -0.00037 2.79023 R22 2.78622 -0.00016 0.00000 -0.00025 -0.00025 2.78597 A1 2.06335 0.00004 0.00000 0.00043 0.00043 2.06377 A2 2.11150 0.00006 0.00000 0.00038 0.00039 2.11188 A3 2.10016 -0.00009 0.00000 -0.00071 -0.00071 2.09945 A4 2.06184 -0.00005 0.00000 -0.00012 -0.00012 2.06171 A5 2.09239 0.00011 0.00000 -0.00095 -0.00095 2.09144 A6 2.11357 -0.00005 0.00000 0.00036 0.00036 2.11393 A7 2.11801 0.00001 0.00000 -0.00003 -0.00003 2.11798 A8 2.06378 -0.00001 0.00000 0.00013 0.00013 2.06391 A9 2.10105 0.00001 0.00000 -0.00009 -0.00009 2.10096 A10 2.10607 0.00003 0.00000 0.00031 0.00031 2.10637 A11 2.09361 0.00000 0.00000 -0.00004 -0.00004 2.09358 A12 2.08346 -0.00003 0.00000 -0.00027 -0.00027 2.08320 A13 2.09820 -0.00001 0.00000 -0.00020 -0.00020 2.09801 A14 2.08551 -0.00001 0.00000 -0.00006 -0.00006 2.08544 A15 2.09935 0.00001 0.00000 0.00027 0.00026 2.09962 A16 2.11675 -0.00001 0.00000 -0.00033 -0.00033 2.11642 A17 2.06095 0.00000 0.00000 -0.00004 -0.00004 2.06090 A18 2.10530 0.00001 0.00000 0.00036 0.00036 2.10566 A19 2.15226 0.00005 0.00000 0.00159 0.00156 2.15382 A20 1.54438 -0.00013 0.00000 -0.00685 -0.00684 1.53754 A21 2.09143 0.00004 0.00000 0.00086 0.00084 2.09228 A22 2.01420 -0.00004 0.00000 0.00005 0.00003 2.01423 A23 2.14055 -0.00002 0.00000 0.00163 0.00162 2.14218 A24 2.10951 0.00007 0.00000 0.00042 0.00040 2.10991 A25 1.72387 -0.00020 0.00000 0.00292 0.00292 1.72678 A26 2.07062 0.00002 0.00000 -0.00221 -0.00220 2.06842 A27 1.98928 -0.00005 0.00000 -0.00214 -0.00216 1.98712 A28 1.90802 0.00006 0.00000 -0.00404 -0.00405 1.90397 A29 1.18614 0.00005 0.00000 0.00131 0.00129 1.18744 A30 1.08550 0.00010 0.00000 0.00125 0.00126 1.08675 A31 2.10512 0.00010 0.00000 0.01533 0.01532 2.12044 A32 2.06849 -0.00003 0.00000 -0.01090 -0.01091 2.05758 A33 1.12797 0.00006 0.00000 0.00210 0.00209 1.13005 A34 1.86921 -0.00002 0.00000 -0.00427 -0.00429 1.86492 A35 1.91480 0.00011 0.00000 -0.00444 -0.00443 1.91037 A36 0.85743 0.00011 0.00000 0.00191 0.00193 0.85935 A37 1.72827 0.00007 0.00000 0.01453 0.01455 1.74282 A38 2.46677 -0.00001 0.00000 -0.01167 -0.01168 2.45509 A39 1.54633 0.00000 0.00000 0.00020 0.00024 1.54658 A40 2.35897 0.00008 0.00000 -0.00271 -0.00274 2.35622 A41 2.06413 -0.00010 0.00000 -0.00121 -0.00124 2.06288 D1 -0.02909 0.00002 0.00000 0.00120 0.00120 -0.02789 D2 -2.98521 0.00001 0.00000 0.00540 0.00540 -2.97981 D3 2.97584 0.00003 0.00000 0.00198 0.00199 2.97783 D4 0.01972 0.00002 0.00000 0.00619 0.00619 0.02591 D5 -0.02524 0.00000 0.00000 -0.00052 -0.00052 -0.02575 D6 3.13714 0.00002 0.00000 0.00020 0.00020 3.13734 D7 -3.03109 -0.00002 0.00000 -0.00139 -0.00139 -3.03248 D8 0.13129 -0.00001 0.00000 -0.00067 -0.00067 0.13062 D9 0.44489 -0.00021 0.00000 -0.00952 -0.00953 0.43536 D10 -0.72471 -0.00006 0.00000 0.00018 0.00019 -0.72452 D11 -2.94763 0.00004 0.00000 0.00265 0.00265 -2.94498 D12 -2.83623 -0.00019 0.00000 -0.00863 -0.00864 -2.84487 D13 2.27736 -0.00004 0.00000 0.00107 0.00108 2.27844 D14 0.05443 0.00006 0.00000 0.00354 0.00354 0.05797 D15 0.06596 -0.00003 0.00000 -0.00117 -0.00118 0.06478 D16 -3.10355 -0.00003 0.00000 -0.00091 -0.00091 -3.10446 D17 3.01972 0.00000 0.00000 -0.00558 -0.00558 3.01414 D18 -0.14978 0.00000 0.00000 -0.00532 -0.00532 -0.15510 D19 -0.70690 0.00008 0.00000 -0.01066 -0.01067 -0.71757 D20 0.90354 0.00005 0.00000 0.00230 0.00231 0.90585 D21 2.95875 -0.00001 0.00000 -0.00165 -0.00165 2.95710 D22 2.62577 0.00006 0.00000 -0.00628 -0.00628 2.61949 D23 -2.04698 0.00003 0.00000 0.00668 0.00669 -2.04029 D24 0.00823 -0.00003 0.00000 0.00273 0.00274 0.01097 D25 -0.04867 0.00002 0.00000 0.00040 0.00040 -0.04827 D26 3.10287 0.00000 0.00000 0.00004 0.00004 3.10290 D27 3.12142 0.00002 0.00000 0.00013 0.00013 3.12155 D28 -0.01022 0.00000 0.00000 -0.00023 -0.00023 -0.01046 D29 -0.00781 0.00000 0.00000 0.00032 0.00032 -0.00749 D30 -3.13248 -0.00002 0.00000 -0.00008 -0.00008 -3.13256 D31 3.12389 0.00002 0.00000 0.00069 0.00069 3.12458 D32 -0.00078 0.00000 0.00000 0.00029 0.00029 -0.00049 D33 0.04454 -0.00001 0.00000 -0.00027 -0.00027 0.04428 D34 -3.11836 -0.00003 0.00000 -0.00100 -0.00101 -3.11937 D35 -3.11411 0.00001 0.00000 0.00014 0.00014 -3.11398 D36 0.00617 -0.00001 0.00000 -0.00060 -0.00060 0.00557 D37 0.85913 0.00008 0.00000 0.00333 0.00335 0.86247 D38 1.33987 0.00005 0.00000 0.00442 0.00443 1.34430 D39 2.55928 0.00005 0.00000 -0.00620 -0.00622 2.55306 D40 -0.90705 -0.00008 0.00000 0.00461 0.00461 -0.90244 D41 3.04134 0.00003 0.00000 -0.00015 -0.00013 3.04121 D42 -2.76110 -0.00001 0.00000 0.00094 0.00095 -2.76015 D43 -1.54169 0.00000 0.00000 -0.00968 -0.00970 -1.55139 D44 1.27517 -0.00013 0.00000 0.00113 0.00113 1.27629 D45 -0.86397 0.00003 0.00000 -0.00143 -0.00144 -0.86540 D46 -1.29533 0.00002 0.00000 -0.00035 -0.00036 -1.29569 D47 -2.90185 -0.00009 0.00000 -0.01957 -0.01954 -2.92139 D48 1.12060 -0.00002 0.00000 -0.01188 -0.01189 1.10871 D49 -3.03880 0.00009 0.00000 0.00127 0.00127 -3.03753 D50 2.81301 0.00008 0.00000 0.00235 0.00235 2.81536 D51 1.20649 -0.00004 0.00000 -0.01686 -0.01683 1.18966 D52 -1.05424 0.00003 0.00000 -0.00918 -0.00918 -1.06342 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.053020 0.001800 NO RMS Displacement 0.008541 0.001200 NO Predicted change in Energy=-5.833011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728450 0.802661 -0.669369 2 6 0 -0.656430 -0.653134 -0.617723 3 6 0 -1.731574 -1.358470 0.001737 4 6 0 -2.840080 -0.701633 0.468579 5 6 0 -2.925893 0.721387 0.400834 6 6 0 -1.895961 1.447342 -0.124310 7 6 0 0.358529 1.556363 -1.078365 8 6 0 0.542330 -1.307210 -0.957661 9 1 0 -1.663582 -2.440394 0.072730 10 1 0 -3.660982 -1.264592 0.903716 11 1 0 -3.809901 1.222526 0.784291 12 1 0 -1.945014 2.532249 -0.160544 13 1 0 1.137248 1.176026 -1.726067 14 1 0 1.138349 -0.975284 -1.802747 15 16 0 1.981859 -0.147664 0.409129 16 8 0 3.351484 -0.484453 -0.027707 17 8 0 1.621396 -0.387691 1.818358 18 1 0 0.353523 2.633797 -0.938392 19 1 0 0.631244 -2.371102 -0.747286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458490 0.000000 3 C 2.475304 1.427293 0.000000 4 C 2.831397 2.439412 1.370460 0.000000 5 C 2.445546 2.842046 2.431353 1.427213 0.000000 6 C 1.440759 2.488351 2.813448 2.420944 1.365118 7 C 1.384510 2.474714 3.745852 4.209832 3.697654 8 C 2.479829 1.407267 2.468545 3.720428 4.241378 9 H 3.455805 2.164574 1.086381 2.136383 3.420225 10 H 3.917637 3.422863 2.131899 1.086346 2.176547 11 H 3.432893 3.927865 3.404904 2.177754 1.086117 12 H 2.174950 3.466428 3.899946 3.413932 2.134594 13 H 2.176429 2.791332 4.199895 4.915406 4.608636 14 H 2.816127 2.174694 3.411664 4.589303 4.924685 15 S 3.067906 2.875847 3.927036 4.854021 4.984110 16 O 4.325997 4.054620 5.157737 6.215218 6.406494 17 O 3.623189 3.345661 3.935090 4.671749 4.890529 18 H 2.143851 3.453513 4.601051 4.827397 4.025594 19 H 3.453637 2.150885 2.677568 4.039251 4.851277 6 7 8 9 10 6 C 0.000000 7 C 2.450477 0.000000 8 C 3.771909 2.872003 0.000000 9 H 3.899655 4.624719 2.685491 0.000000 10 H 3.395102 5.295555 4.597214 2.462245 0.000000 11 H 2.130555 4.577854 5.326901 4.304647 2.494433 12 H 1.086620 2.664782 4.643676 4.986060 4.300372 13 H 3.440872 1.081932 2.666616 4.915162 5.991276 14 H 4.230048 2.746285 1.086087 3.676246 5.517447 15 S 4.226830 2.784159 2.298893 4.319609 5.773543 16 O 5.592571 3.771815 3.071334 5.383928 7.116941 17 O 4.417364 3.710146 3.117080 4.248752 5.432223 18 H 2.670316 1.086500 3.945575 5.553242 5.891269 19 H 4.621188 3.950819 1.088131 2.437920 4.730050 11 12 13 14 15 11 H 0.000000 12 H 2.466960 0.000000 13 H 5.547824 3.713562 0.000000 14 H 6.000693 4.950428 2.152676 0.000000 15 S 5.963443 4.788193 2.650393 2.507760 0.000000 16 O 7.406656 6.096805 3.247223 2.879175 1.476525 17 O 5.758566 5.016112 3.904172 3.700136 1.474271 18 H 4.721591 2.428710 1.832963 3.793221 3.493396 19 H 5.914699 5.569939 3.714320 1.821939 2.846952 16 17 18 19 16 O 0.000000 17 O 2.531902 0.000000 18 H 4.420475 4.282122 0.000000 19 H 3.387764 3.390701 5.016240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895076 0.937852 -0.394113 2 6 0 -0.664542 -0.449788 -0.779473 3 6 0 -1.631249 -1.425444 -0.391225 4 6 0 -2.784118 -1.067966 0.257824 5 6 0 -3.025478 0.291761 0.618138 6 6 0 -2.102057 1.253900 0.326369 7 6 0 0.086758 1.898546 -0.567137 8 6 0 0.582858 -0.831768 -1.307190 9 1 0 -1.444219 -2.464689 -0.646592 10 1 0 -3.521137 -1.824881 0.510866 11 1 0 -3.941966 0.552040 1.139630 12 1 0 -2.269179 2.287881 0.615673 13 1 0 0.874863 1.818810 -1.304097 14 1 0 1.104670 -0.198686 -2.018880 15 16 0 1.943579 0.029618 0.333347 16 8 0 3.322561 -0.003162 -0.193398 17 8 0 1.668857 -0.655922 1.609293 18 1 0 -0.028619 2.878435 -0.112179 19 1 0 0.794412 -1.892693 -1.424285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9636776 0.6445188 0.5969442 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.2994178036 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002259 0.001201 -0.001053 Ang= -0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191093573 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0067 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 -0.000155681 -0.000051666 0.000094562 2 6 -0.000033418 0.000134647 0.000084523 3 6 0.000090204 0.000048696 -0.000088869 4 6 -0.000022193 0.000098965 -0.000008779 5 6 -0.000025934 -0.000100282 0.000020803 6 6 0.000083993 -0.000079263 -0.000077011 7 6 0.000216008 0.000035338 0.000028240 8 6 0.000041900 -0.000144106 -0.000114955 9 1 0.000002149 -0.000000024 0.000005730 10 1 0.000005656 -0.000002572 0.000004455 11 1 0.000002386 -0.000001956 0.000008057 12 1 -0.000000896 -0.000001402 -0.000001194 13 1 0.000006374 -0.000075944 -0.000000867 14 1 -0.000060221 0.000052882 0.000038888 15 16 -0.000204500 -0.000023910 -0.000140586 16 8 0.000227023 0.000031025 -0.000128959 17 8 -0.000070431 0.000062558 0.000259805 18 1 -0.000063315 0.000005714 0.000012755 19 1 -0.000039105 0.000011301 0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259805 RMS 0.000087191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255493 RMS 0.000047391 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01247 0.00271 0.00622 0.01096 0.01300 Eigenvalues --- 0.01347 0.01667 0.01762 0.01981 0.02063 Eigenvalues --- 0.02102 0.02156 0.02208 0.02643 0.02708 Eigenvalues --- 0.02726 0.02953 0.03760 0.04029 0.04856 Eigenvalues --- 0.05326 0.08747 0.09819 0.11055 0.11360 Eigenvalues --- 0.11666 0.12427 0.12621 0.15167 0.15808 Eigenvalues --- 0.18565 0.18593 0.19392 0.23835 0.29408 Eigenvalues --- 0.30687 0.32236 0.32536 0.35174 0.35459 Eigenvalues --- 0.35480 0.35635 0.36282 0.36975 0.37005 Eigenvalues --- 0.45971 0.47793 0.54220 0.54606 0.76309 Eigenvalues --- 0.78727 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.53163 0.52130 0.30349 -0.27494 0.25271 D12 R20 R19 A29 D20 1 -0.24003 0.15191 0.14958 -0.10558 0.08845 RFO step: Lambda0=7.596851661D-08 Lambda=-6.43045076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538715 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75615 -0.00010 0.00000 -0.00014 -0.00014 2.75601 R2 2.72264 -0.00010 0.00000 -0.00059 -0.00059 2.72205 R3 2.61635 0.00009 0.00000 0.00058 0.00058 2.61693 R4 2.69719 -0.00011 0.00000 0.00034 0.00034 2.69753 R5 2.65935 0.00001 0.00000 -0.00127 -0.00127 2.65808 R6 2.58979 0.00001 0.00000 -0.00028 -0.00028 2.58952 R7 2.05296 0.00000 0.00000 0.00002 0.00002 2.05298 R8 2.69704 -0.00011 0.00000 -0.00020 -0.00020 2.69685 R9 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R10 2.57970 0.00002 0.00000 0.00013 0.00013 2.57983 R11 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R12 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 R13 2.04456 0.00002 0.00000 0.00012 0.00012 2.04468 R14 5.26130 -0.00007 0.00000 -0.01326 -0.01327 5.24803 R15 2.05319 0.00001 0.00000 0.00003 0.00003 2.05321 R16 2.05241 -0.00006 0.00000 -0.00032 -0.00032 2.05209 R17 4.34428 0.00004 0.00000 0.01880 0.01879 4.36307 R18 2.05627 -0.00001 0.00000 -0.00017 -0.00017 2.05610 R19 5.00852 -0.00004 0.00000 -0.00625 -0.00625 5.00227 R20 4.73898 0.00001 0.00000 0.00410 0.00410 4.74308 R21 2.79023 0.00024 0.00000 -0.00006 -0.00006 2.79016 R22 2.78597 0.00026 0.00000 -0.00006 -0.00006 2.78591 A1 2.06377 -0.00001 0.00000 -0.00014 -0.00014 2.06363 A2 2.11188 -0.00004 0.00000 -0.00029 -0.00029 2.11160 A3 2.09945 0.00004 0.00000 0.00036 0.00036 2.09981 A4 2.06171 0.00001 0.00000 0.00004 0.00003 2.06175 A5 2.09144 0.00005 0.00000 0.00072 0.00073 2.09216 A6 2.11393 -0.00005 0.00000 -0.00042 -0.00042 2.11351 A7 2.11798 0.00002 0.00000 0.00006 0.00006 2.11804 A8 2.06391 -0.00001 0.00000 -0.00008 -0.00008 2.06382 A9 2.10096 -0.00001 0.00000 0.00002 0.00002 2.10099 A10 2.10637 -0.00001 0.00000 -0.00020 -0.00020 2.10618 A11 2.09358 0.00000 0.00000 0.00005 0.00005 2.09363 A12 2.08320 0.00001 0.00000 0.00015 0.00015 2.08334 A13 2.09801 -0.00002 0.00000 0.00008 0.00008 2.09809 A14 2.08544 0.00001 0.00000 0.00005 0.00005 2.08549 A15 2.09962 0.00001 0.00000 -0.00013 -0.00013 2.09949 A16 2.11642 0.00002 0.00000 0.00018 0.00018 2.11660 A17 2.06090 -0.00001 0.00000 0.00001 0.00001 2.06091 A18 2.10566 -0.00001 0.00000 -0.00019 -0.00019 2.10547 A19 2.15382 -0.00004 0.00000 -0.00061 -0.00062 2.15320 A20 1.53754 0.00000 0.00000 0.00354 0.00354 1.54108 A21 2.09228 -0.00002 0.00000 -0.00054 -0.00054 2.09174 A22 2.01423 0.00005 0.00000 0.00018 0.00018 2.01441 A23 2.14218 0.00001 0.00000 -0.00307 -0.00307 2.13911 A24 2.10991 -0.00006 0.00000 0.00087 0.00086 2.11077 A25 1.72678 -0.00003 0.00000 -0.00339 -0.00339 1.72340 A26 2.06842 0.00000 0.00000 0.00080 0.00081 2.06922 A27 1.98712 0.00006 0.00000 0.00136 0.00135 1.98847 A28 1.90397 0.00004 0.00000 0.00416 0.00416 1.90813 A29 1.18744 0.00000 0.00000 0.00029 0.00028 1.18771 A30 1.08675 -0.00002 0.00000 0.00049 0.00049 1.08724 A31 2.12044 -0.00005 0.00000 -0.00762 -0.00764 2.11280 A32 2.05758 -0.00003 0.00000 0.00340 0.00339 2.06097 A33 1.13005 -0.00002 0.00000 -0.00060 -0.00061 1.12945 A34 1.86492 0.00001 0.00000 0.00289 0.00289 1.86781 A35 1.91037 0.00005 0.00000 0.00532 0.00532 1.91569 A36 0.85935 -0.00004 0.00000 -0.00046 -0.00046 0.85890 A37 1.74282 -0.00005 0.00000 -0.00752 -0.00752 1.73530 A38 2.45509 -0.00002 0.00000 0.00442 0.00440 2.45950 A39 1.54658 0.00002 0.00000 0.00034 0.00035 1.54693 A40 2.35622 0.00004 0.00000 0.00460 0.00458 2.36081 A41 2.06288 0.00006 0.00000 0.00096 0.00092 2.06380 D1 -0.02789 0.00000 0.00000 0.00052 0.00052 -0.02736 D2 -2.97981 -0.00002 0.00000 -0.00142 -0.00142 -2.98123 D3 2.97783 0.00001 0.00000 -0.00001 0.00000 2.97783 D4 0.02591 0.00000 0.00000 -0.00195 -0.00195 0.02396 D5 -0.02575 0.00001 0.00000 -0.00028 -0.00028 -0.02603 D6 3.13734 0.00000 0.00000 -0.00031 -0.00031 3.13703 D7 -3.03248 0.00000 0.00000 0.00030 0.00030 -3.03218 D8 0.13062 -0.00001 0.00000 0.00027 0.00026 0.13088 D9 0.43536 0.00001 0.00000 0.00422 0.00422 0.43958 D10 -0.72452 -0.00002 0.00000 -0.00220 -0.00220 -0.72672 D11 -2.94498 -0.00003 0.00000 -0.00072 -0.00072 -2.94571 D12 -2.84487 0.00002 0.00000 0.00364 0.00364 -2.84123 D13 2.27844 -0.00001 0.00000 -0.00279 -0.00278 2.27565 D14 0.05797 -0.00002 0.00000 -0.00130 -0.00130 0.05667 D15 0.06478 -0.00001 0.00000 -0.00045 -0.00045 0.06433 D16 -3.10446 0.00000 0.00000 -0.00041 -0.00041 -3.10487 D17 3.01414 0.00002 0.00000 0.00165 0.00165 3.01580 D18 -0.15510 0.00002 0.00000 0.00169 0.00169 -0.15341 D19 -0.71757 0.00003 0.00000 0.00682 0.00682 -0.71075 D20 0.90585 -0.00001 0.00000 -0.00306 -0.00305 0.90280 D21 2.95710 0.00002 0.00000 0.00007 0.00007 2.95717 D22 2.61949 0.00001 0.00000 0.00476 0.00476 2.62425 D23 -2.04029 -0.00003 0.00000 -0.00511 -0.00511 -2.04539 D24 0.01097 0.00000 0.00000 -0.00199 -0.00199 0.00898 D25 -0.04827 0.00001 0.00000 0.00012 0.00012 -0.04815 D26 3.10290 0.00001 0.00000 0.00024 0.00024 3.10314 D27 3.12155 0.00001 0.00000 0.00009 0.00009 3.12164 D28 -0.01046 0.00000 0.00000 0.00021 0.00021 -0.01025 D29 -0.00749 0.00000 0.00000 0.00015 0.00015 -0.00734 D30 -3.13256 0.00000 0.00000 0.00011 0.00011 -3.13245 D31 3.12458 0.00000 0.00000 0.00003 0.00003 3.12461 D32 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D33 0.04428 -0.00001 0.00000 -0.00006 -0.00006 0.04422 D34 -3.11937 0.00000 0.00000 -0.00002 -0.00002 -3.11939 D35 -3.11398 -0.00001 0.00000 -0.00001 -0.00001 -3.11399 D36 0.00557 0.00000 0.00000 0.00003 0.00003 0.00559 D37 0.86247 0.00001 0.00000 -0.00095 -0.00095 0.86153 D38 1.34430 -0.00001 0.00000 -0.00168 -0.00168 1.34262 D39 2.55306 0.00004 0.00000 0.00526 0.00525 2.55831 D40 -0.90244 -0.00005 0.00000 -0.00628 -0.00628 -0.90872 D41 3.04121 0.00000 0.00000 -0.00019 -0.00018 3.04102 D42 -2.76015 -0.00002 0.00000 -0.00092 -0.00092 -2.76107 D43 -1.55139 0.00003 0.00000 0.00603 0.00601 -1.54537 D44 1.27629 -0.00006 0.00000 -0.00552 -0.00552 1.27078 D45 -0.86540 0.00000 0.00000 0.00077 0.00076 -0.86464 D46 -1.29569 -0.00001 0.00000 -0.00019 -0.00019 -1.29588 D47 -2.92139 0.00006 0.00000 0.00986 0.00988 -2.91151 D48 1.10871 -0.00005 0.00000 0.00303 0.00302 1.11174 D49 -3.03753 0.00000 0.00000 -0.00014 -0.00014 -3.03768 D50 2.81536 0.00000 0.00000 -0.00109 -0.00110 2.81427 D51 1.18966 0.00006 0.00000 0.00895 0.00897 1.19863 D52 -1.06342 -0.00005 0.00000 0.00212 0.00212 -1.06130 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033734 0.001800 NO RMS Displacement 0.005389 0.001200 NO Predicted change in Energy=-3.176717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727699 0.800421 -0.668110 2 6 0 -0.658221 -0.655480 -0.618015 3 6 0 -1.735275 -1.359793 -0.000299 4 6 0 -2.842807 -0.701709 0.466664 5 6 0 -2.925785 0.721460 0.400732 6 6 0 -1.894155 1.446205 -0.122928 7 6 0 0.361412 1.552552 -1.075371 8 6 0 0.538025 -1.311931 -0.959449 9 1 0 -1.669265 -2.441953 0.069149 10 1 0 -3.664976 -1.263757 0.900576 11 1 0 -3.809013 1.223878 0.784323 12 1 0 -1.941330 2.531248 -0.157667 13 1 0 1.137782 1.171907 -1.725811 14 1 0 1.137819 -0.977631 -1.800704 15 16 0 1.983078 -0.143109 0.410372 16 8 0 3.354194 -0.466602 -0.031693 17 8 0 1.631435 -0.378764 1.822530 18 1 0 0.357589 2.629912 -0.934676 19 1 0 0.625286 -2.376131 -0.750417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458418 0.000000 3 C 2.475420 1.427471 0.000000 4 C 2.831569 2.439483 1.370313 0.000000 5 C 2.445453 2.841770 2.430999 1.427109 0.000000 6 C 1.440445 2.487916 2.813167 2.420969 1.365187 7 C 1.384819 2.474718 3.746148 4.210294 3.698007 8 C 2.479710 1.406595 2.467823 3.719703 4.240607 9 H 3.455876 2.164691 1.086393 2.136275 3.419937 10 H 3.917806 3.422966 2.131794 1.086343 2.176541 11 H 3.432693 3.927599 3.404612 2.177693 1.086121 12 H 2.174676 3.466053 3.899670 3.413863 2.134548 13 H 2.176408 2.791449 4.200162 4.915534 4.608434 14 H 2.815030 2.174464 3.412063 4.589387 4.924033 15 S 3.066216 2.880375 3.933843 4.858432 4.984427 16 O 4.321136 4.059423 5.167346 6.221451 6.405983 17 O 3.627571 3.357879 3.952197 4.686310 4.899005 18 H 2.143815 3.453396 4.601183 4.827627 4.025674 19 H 3.453668 2.150711 2.677287 4.038891 4.850806 6 7 8 9 10 6 C 0.000000 7 C 2.450723 0.000000 8 C 3.771284 2.872262 0.000000 9 H 3.899390 4.624893 2.684602 0.000000 10 H 3.395181 5.296013 4.596436 2.462170 0.000000 11 H 2.130543 4.578093 5.326144 4.304453 2.494512 12 H 1.086623 2.665079 4.643283 4.985799 4.300337 13 H 3.440512 1.081995 2.667672 4.915423 5.991399 14 H 4.228804 2.744220 1.085919 3.676997 5.517755 15 S 4.224129 2.777138 2.308838 4.329056 5.778985 16 O 5.586799 3.758056 3.083200 5.398826 7.125540 17 O 4.420984 3.706854 3.131414 4.269158 5.448410 18 H 2.670290 1.086515 3.946048 5.553342 5.891505 19 H 4.620777 3.950921 1.088040 2.437413 4.729641 11 12 13 14 15 11 H 0.000000 12 H 2.466740 0.000000 13 H 5.547456 3.713195 0.000000 14 H 6.000013 4.949036 2.150843 0.000000 15 S 5.962954 4.782868 2.647087 2.509930 0.000000 16 O 7.405075 6.086505 3.235310 2.881470 1.476492 17 O 5.765831 5.015376 3.903716 3.705418 1.474238 18 H 4.721490 2.428684 1.833132 3.791191 3.484395 19 H 5.914263 5.569671 3.715188 1.822524 2.859619 16 17 18 19 16 O 0.000000 17 O 2.532540 0.000000 18 H 4.402659 4.275160 0.000000 19 H 3.407316 3.409086 5.016580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892099 0.933816 -0.399337 2 6 0 -0.669219 -0.457017 -0.777344 3 6 0 -1.640686 -1.425643 -0.382767 4 6 0 -2.790665 -1.058844 0.265896 5 6 0 -3.024199 0.303946 0.619316 6 6 0 -2.096136 1.259706 0.321061 7 6 0 0.095010 1.888352 -0.578787 8 6 0 0.573902 -0.848675 -1.306270 9 1 0 -1.459420 -2.467154 -0.633059 10 1 0 -3.531235 -1.810566 0.523988 11 1 0 -3.938484 0.571934 1.140779 12 1 0 -2.257559 2.296020 0.605221 13 1 0 0.879451 1.801410 -1.318926 14 1 0 1.100506 -0.220444 -2.018473 15 16 0 1.944278 0.027556 0.332333 16 8 0 3.322322 0.001087 -0.197120 17 8 0 1.677432 -0.644369 1.617124 18 1 0 -0.015326 2.871442 -0.129482 19 1 0 0.780147 -1.911129 -1.418015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9624659 0.6434037 0.5965880 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.0541709469 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003655 -0.000566 0.000989 Ang= 0.44 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191096855 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 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 0.000016956 -0.000022109 0.000021712 2 6 0.000030661 0.000069714 0.000020301 3 6 -0.000019288 -0.000015980 -0.000016475 4 6 -0.000004939 -0.000011073 0.000004784 5 6 -0.000006898 0.000015720 0.000004147 6 6 -0.000020878 0.000003244 0.000003818 7 6 0.000019813 0.000012453 0.000001935 8 6 0.000020393 -0.000104527 -0.000033530 9 1 0.000000022 -0.000002279 -0.000001903 10 1 -0.000000238 0.000000462 0.000002622 11 1 -0.000001434 -0.000001947 0.000002295 12 1 -0.000001299 0.000001227 -0.000002843 13 1 0.000026933 -0.000031313 0.000031818 14 1 -0.000004525 0.000018555 0.000007093 15 16 -0.000187598 0.000132157 -0.000211183 16 8 0.000112807 -0.000048368 0.000032009 17 8 0.000025163 -0.000020106 0.000102317 18 1 -0.000005463 0.000001008 0.000019796 19 1 -0.000000188 0.000003162 0.000011288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211183 RMS 0.000051453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105729 RMS 0.000019520 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01212 0.00273 0.00527 0.01087 0.01304 Eigenvalues --- 0.01350 0.01646 0.01763 0.01954 0.02055 Eigenvalues --- 0.02099 0.02119 0.02209 0.02643 0.02705 Eigenvalues --- 0.02725 0.02945 0.03734 0.04035 0.04908 Eigenvalues --- 0.05335 0.08814 0.09831 0.11074 0.11356 Eigenvalues --- 0.11666 0.12427 0.12621 0.15175 0.15775 Eigenvalues --- 0.18565 0.18593 0.19392 0.23842 0.29471 Eigenvalues --- 0.30697 0.32244 0.32533 0.35176 0.35459 Eigenvalues --- 0.35480 0.35635 0.36286 0.36975 0.37005 Eigenvalues --- 0.45975 0.47789 0.54220 0.54610 0.76214 Eigenvalues --- 0.78724 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 0.54728 0.50681 0.29180 -0.27631 0.24667 D12 R19 R20 A29 D20 1 -0.24538 0.15687 0.14354 -0.10843 0.09241 RFO step: Lambda0=7.330487783D-08 Lambda=-7.25874751D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156382 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75601 0.00000 0.00000 0.00012 0.00012 2.75613 R2 2.72205 0.00003 0.00000 0.00012 0.00012 2.72216 R3 2.61693 0.00002 0.00000 -0.00001 -0.00001 2.61692 R4 2.69753 0.00002 0.00000 0.00042 0.00042 2.69795 R5 2.65808 0.00003 0.00000 -0.00051 -0.00051 2.65757 R6 2.58952 0.00001 0.00000 -0.00017 -0.00017 2.58935 R7 2.05298 0.00000 0.00000 0.00001 0.00001 2.05299 R8 2.69685 0.00001 0.00000 0.00017 0.00017 2.69702 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.57983 0.00000 0.00000 -0.00006 -0.00006 2.57976 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05342 0.00000 0.00000 0.00000 0.00000 2.05343 R13 2.04468 0.00002 0.00000 0.00003 0.00003 2.04471 R14 5.24803 -0.00005 0.00000 -0.00367 -0.00367 5.24436 R15 2.05321 0.00000 0.00000 0.00001 0.00001 2.05322 R16 2.05209 0.00000 0.00000 -0.00008 -0.00008 2.05201 R17 4.36307 0.00000 0.00000 0.00710 0.00710 4.37017 R18 2.05610 0.00000 0.00000 -0.00007 -0.00007 2.05603 R19 5.00227 -0.00004 0.00000 -0.00259 -0.00259 4.99968 R20 4.74308 0.00000 0.00000 0.00172 0.00172 4.74480 R21 2.79016 0.00011 0.00000 0.00005 0.00005 2.79021 R22 2.78591 0.00010 0.00000 0.00003 0.00003 2.78594 A1 2.06363 0.00000 0.00000 -0.00004 -0.00004 2.06359 A2 2.11160 0.00000 0.00000 0.00010 0.00010 2.11170 A3 2.09981 0.00000 0.00000 -0.00006 -0.00006 2.09975 A4 2.06175 0.00000 0.00000 -0.00009 -0.00009 2.06166 A5 2.09216 0.00002 0.00000 0.00052 0.00052 2.09268 A6 2.11351 -0.00001 0.00000 -0.00028 -0.00029 2.11322 A7 2.11804 0.00001 0.00000 0.00007 0.00007 2.11811 A8 2.06382 0.00000 0.00000 -0.00010 -0.00010 2.06372 A9 2.10099 0.00000 0.00000 0.00003 0.00003 2.10102 A10 2.10618 0.00000 0.00000 -0.00002 -0.00002 2.10616 A11 2.09363 0.00000 0.00000 0.00004 0.00004 2.09367 A12 2.08334 0.00000 0.00000 -0.00002 -0.00002 2.08332 A13 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A14 2.08549 0.00000 0.00000 -0.00003 -0.00003 2.08546 A15 2.09949 0.00000 0.00000 0.00002 0.00002 2.09951 A16 2.11660 0.00001 0.00000 0.00009 0.00009 2.11669 A17 2.06091 0.00000 0.00000 -0.00008 -0.00008 2.06083 A18 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10546 A19 2.15320 -0.00001 0.00000 -0.00005 -0.00005 2.15315 A20 1.54108 -0.00001 0.00000 0.00072 0.00072 1.54180 A21 2.09174 0.00000 0.00000 -0.00006 -0.00006 2.09168 A22 2.01441 0.00001 0.00000 0.00013 0.00013 2.01453 A23 2.13911 0.00000 0.00000 -0.00129 -0.00129 2.13782 A24 2.11077 -0.00002 0.00000 0.00053 0.00053 2.11130 A25 1.72340 -0.00004 0.00000 -0.00168 -0.00168 1.72171 A26 2.06922 0.00001 0.00000 0.00045 0.00045 2.06967 A27 1.98847 0.00002 0.00000 0.00053 0.00053 1.98900 A28 1.90813 0.00002 0.00000 0.00118 0.00118 1.90931 A29 1.18771 0.00003 0.00000 0.00014 0.00014 1.18786 A30 1.08724 0.00002 0.00000 0.00028 0.00028 1.08753 A31 2.11280 0.00004 0.00000 -0.00040 -0.00041 2.11240 A32 2.06097 0.00001 0.00000 0.00003 0.00003 2.06100 A33 1.12945 0.00002 0.00000 -0.00004 -0.00004 1.12940 A34 1.86781 0.00000 0.00000 0.00100 0.00100 1.86881 A35 1.91569 0.00001 0.00000 0.00134 0.00134 1.91704 A36 0.85890 0.00001 0.00000 0.00009 0.00009 0.85899 A37 1.73530 0.00003 0.00000 -0.00045 -0.00045 1.73485 A38 2.45950 0.00002 0.00000 0.00033 0.00033 2.45982 A39 1.54693 0.00002 0.00000 0.00083 0.00083 1.54775 A40 2.36081 0.00001 0.00000 0.00110 0.00110 2.36191 A41 2.06380 -0.00005 0.00000 -0.00048 -0.00048 2.06332 D1 -0.02736 0.00000 0.00000 0.00037 0.00037 -0.02699 D2 -2.98123 0.00000 0.00000 -0.00045 -0.00045 -2.98168 D3 2.97783 0.00001 0.00000 0.00031 0.00031 2.97813 D4 0.02396 0.00000 0.00000 -0.00051 -0.00051 0.02345 D5 -0.02603 0.00000 0.00000 -0.00006 -0.00006 -0.02609 D6 3.13703 0.00000 0.00000 -0.00003 -0.00003 3.13700 D7 -3.03218 0.00000 0.00000 -0.00001 -0.00001 -3.03219 D8 0.13088 0.00000 0.00000 0.00002 0.00002 0.13091 D9 0.43958 -0.00001 0.00000 -0.00007 -0.00007 0.43951 D10 -0.72672 -0.00001 0.00000 -0.00109 -0.00109 -0.72782 D11 -2.94571 0.00001 0.00000 0.00000 0.00000 -2.94570 D12 -2.84123 -0.00001 0.00000 -0.00013 -0.00013 -2.84136 D13 2.27565 0.00000 0.00000 -0.00116 -0.00116 2.27450 D14 0.05667 0.00001 0.00000 -0.00006 -0.00006 0.05661 D15 0.06433 -0.00001 0.00000 -0.00046 -0.00046 0.06387 D16 -3.10487 0.00000 0.00000 -0.00041 -0.00041 -3.10528 D17 3.01580 0.00000 0.00000 0.00046 0.00046 3.01625 D18 -0.15341 0.00001 0.00000 0.00051 0.00051 -0.15290 D19 -0.71075 0.00001 0.00000 0.00297 0.00297 -0.70778 D20 0.90280 -0.00001 0.00000 -0.00087 -0.00087 0.90193 D21 2.95717 -0.00001 0.00000 -0.00038 -0.00038 2.95678 D22 2.62425 0.00001 0.00000 0.00210 0.00210 2.62635 D23 -2.04539 -0.00002 0.00000 -0.00173 -0.00173 -2.04713 D24 0.00898 -0.00002 0.00000 -0.00125 -0.00125 0.00773 D25 -0.04815 0.00001 0.00000 0.00024 0.00024 -0.04791 D26 3.10314 0.00000 0.00000 0.00018 0.00018 3.10333 D27 3.12164 0.00000 0.00000 0.00019 0.00019 3.12183 D28 -0.01025 0.00000 0.00000 0.00013 0.00013 -0.01012 D29 -0.00734 0.00000 0.00000 0.00008 0.00008 -0.00725 D30 -3.13245 0.00000 0.00000 -0.00003 -0.00003 -3.13248 D31 3.12461 0.00000 0.00000 0.00014 0.00014 3.12475 D32 -0.00050 0.00000 0.00000 0.00003 0.00003 -0.00047 D33 0.04422 0.00000 0.00000 -0.00016 -0.00016 0.04406 D34 -3.11939 0.00000 0.00000 -0.00020 -0.00020 -3.11958 D35 -3.11399 0.00000 0.00000 -0.00005 -0.00005 -3.11404 D36 0.00559 0.00000 0.00000 -0.00009 -0.00009 0.00551 D37 0.86153 0.00001 0.00000 -0.00007 -0.00007 0.86145 D38 1.34262 0.00000 0.00000 -0.00036 -0.00036 1.34226 D39 2.55831 0.00001 0.00000 0.00135 0.00135 2.55967 D40 -0.90872 -0.00002 0.00000 -0.00171 -0.00171 -0.91043 D41 3.04102 0.00000 0.00000 -0.00013 -0.00013 3.04090 D42 -2.76107 -0.00001 0.00000 -0.00042 -0.00042 -2.76149 D43 -1.54537 0.00001 0.00000 0.00130 0.00130 -1.54408 D44 1.27078 -0.00002 0.00000 -0.00176 -0.00176 1.26901 D45 -0.86464 0.00001 0.00000 0.00021 0.00021 -0.86443 D46 -1.29588 0.00001 0.00000 -0.00006 -0.00006 -1.29594 D47 -2.91151 -0.00003 0.00000 0.00093 0.00093 -2.91059 D48 1.11174 0.00002 0.00000 -0.00011 -0.00011 1.11162 D49 -3.03768 0.00001 0.00000 0.00009 0.00009 -3.03759 D50 2.81427 0.00001 0.00000 -0.00018 -0.00018 2.81409 D51 1.19863 -0.00003 0.00000 0.00081 0.00081 1.19944 D52 -1.06130 0.00002 0.00000 -0.00023 -0.00023 -1.06153 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-3.262942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727395 0.799770 -0.668000 2 6 0 -0.658609 -0.656246 -0.618478 3 6 0 -1.736332 -1.360301 -0.001120 4 6 0 -2.843317 -0.701844 0.466357 5 6 0 -2.925428 0.721502 0.401202 6 6 0 -1.893510 1.445879 -0.122310 7 6 0 0.361950 1.551648 -1.075085 8 6 0 0.536548 -1.313687 -0.960716 9 1 0 -1.671006 -2.442555 0.067551 10 1 0 -3.665800 -1.263600 0.900056 11 1 0 -3.808306 1.224233 0.785194 12 1 0 -1.940116 2.530963 -0.156615 13 1 0 1.138105 1.170898 -1.725751 14 1 0 1.137923 -0.978553 -1.800455 15 16 0 1.983289 -0.141230 0.410557 16 8 0 3.355134 -0.462569 -0.030903 17 8 0 1.632996 -0.374628 1.823444 18 1 0 0.358506 2.628949 -0.933905 19 1 0 0.623463 -2.377907 -0.751820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458481 0.000000 3 C 2.475598 1.427694 0.000000 4 C 2.831737 2.439650 1.370225 0.000000 5 C 2.445540 2.841902 2.430991 1.427201 0.000000 6 C 1.440506 2.487990 2.813190 2.421028 1.365152 7 C 1.384815 2.474839 3.746416 4.210464 3.698029 8 C 2.479906 1.406327 2.467586 3.719459 4.240530 9 H 3.456025 2.164829 1.086397 2.136220 3.419965 10 H 3.917974 3.423159 2.131741 1.086344 2.176611 11 H 3.432776 3.927733 3.404582 2.177759 1.086122 12 H 2.174680 3.466104 3.899697 3.413928 2.134513 13 H 2.176388 2.791540 4.200441 4.915712 4.608491 14 H 2.815013 2.174507 3.412430 4.589693 4.924257 15 S 3.065383 2.881627 3.935884 4.859375 4.983964 16 O 4.320468 4.061144 5.170090 6.222966 6.405794 17 O 3.627390 3.360617 3.956382 4.688937 4.899338 18 H 2.143778 3.453480 4.601364 4.827690 4.025555 19 H 3.453907 2.150722 2.677256 4.038775 4.850817 6 7 8 9 10 6 C 0.000000 7 C 2.450728 0.000000 8 C 3.771381 2.872927 0.000000 9 H 3.899420 4.625169 2.684208 0.000000 10 H 3.395220 5.296185 4.596162 2.462154 0.000000 11 H 2.130524 4.578086 5.326067 4.304463 2.494557 12 H 1.086626 2.664987 4.643466 4.985835 4.300377 13 H 3.440542 1.082014 2.668392 4.915698 5.991590 14 H 4.228904 2.744123 1.085877 3.677341 5.518131 15 S 4.222846 2.775194 2.312597 4.332161 5.780270 16 O 5.585588 3.755867 3.087617 5.402973 7.127541 17 O 4.420006 3.705073 3.136172 4.275033 5.451620 18 H 2.670191 1.086518 3.946745 5.553557 5.891553 19 H 4.620906 3.951492 1.088005 2.437239 4.729498 11 12 13 14 15 11 H 0.000000 12 H 2.466714 0.000000 13 H 5.547492 3.713140 0.000000 14 H 6.000252 4.949064 2.150749 0.000000 15 S 5.962164 4.780732 2.645718 2.510842 0.000000 16 O 7.404470 6.084136 3.233565 2.883328 1.476518 17 O 5.765595 5.013006 3.902609 3.707084 1.474256 18 H 4.721319 2.428466 1.833223 3.791104 3.481578 19 H 5.914253 5.569848 3.715833 1.822771 2.864083 16 17 18 19 16 O 0.000000 17 O 2.532211 0.000000 18 H 4.399168 4.271859 0.000000 19 H 3.413249 3.415299 5.017167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891064 0.932387 -0.401746 2 6 0 -0.670381 -0.459652 -0.776836 3 6 0 -1.643327 -1.426044 -0.379630 4 6 0 -2.792159 -1.056199 0.269149 5 6 0 -3.023357 0.307765 0.619940 6 6 0 -2.094163 1.261495 0.318878 7 6 0 0.097159 1.885238 -0.583963 8 6 0 0.571132 -0.854704 -1.306304 9 1 0 -1.463872 -2.468315 -0.628077 10 1 0 -3.533700 -1.806232 0.529361 11 1 0 -3.936836 0.578200 1.141555 12 1 0 -2.253891 2.298670 0.600855 13 1 0 0.881001 1.795572 -1.324439 14 1 0 1.099598 -0.228284 -2.018659 15 16 0 1.944386 0.027648 0.331906 16 8 0 3.322714 0.000439 -0.196843 17 8 0 1.678558 -0.638621 1.619870 18 1 0 -0.011641 2.869434 -0.136703 19 1 0 0.775957 -1.917659 -1.415528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616708 0.6431352 0.5965792 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9745510318 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001459 -0.000127 0.000299 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097189 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0067 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 0.000018921 0.000012051 0.000005235 2 6 0.000001645 -0.000003914 -0.000002474 3 6 0.000000242 0.000003972 -0.000002730 4 6 0.000003694 -0.000003208 -0.000001389 5 6 0.000004036 0.000001911 -0.000000852 6 6 -0.000007607 -0.000003809 0.000001886 7 6 -0.000015744 0.000000840 0.000004353 8 6 -0.000011561 -0.000027841 -0.000015213 9 1 0.000000097 -0.000000342 -0.000000274 10 1 0.000000243 -0.000000462 0.000000059 11 1 -0.000000459 -0.000000634 0.000000572 12 1 -0.000000585 -0.000000077 -0.000000359 13 1 0.000006967 -0.000008721 0.000015287 14 1 -0.000004114 0.000007171 0.000001004 15 16 -0.000017399 0.000041263 -0.000038977 16 8 0.000035054 -0.000017882 0.000000664 17 8 -0.000009570 -0.000002207 0.000025730 18 1 -0.000001703 0.000000137 0.000002418 19 1 -0.000002155 0.000001752 0.000005061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041263 RMS 0.000012148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036208 RMS 0.000005730 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01203 0.00308 0.00448 0.01088 0.01326 Eigenvalues --- 0.01350 0.01639 0.01764 0.01920 0.02038 Eigenvalues --- 0.02092 0.02110 0.02211 0.02635 0.02705 Eigenvalues --- 0.02724 0.02932 0.03712 0.04024 0.04947 Eigenvalues --- 0.05348 0.08826 0.09835 0.11087 0.11263 Eigenvalues --- 0.11666 0.12427 0.12621 0.15176 0.15758 Eigenvalues --- 0.18565 0.18594 0.19392 0.23844 0.29503 Eigenvalues --- 0.30700 0.32243 0.32528 0.35176 0.35460 Eigenvalues --- 0.35480 0.35635 0.36289 0.36976 0.37005 Eigenvalues --- 0.45972 0.47779 0.54220 0.54608 0.75962 Eigenvalues --- 0.78723 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.53105 0.52495 0.30045 -0.27609 0.25231 D12 R20 R19 A29 D20 1 -0.24518 0.14792 0.13559 -0.10632 0.08670 RFO step: Lambda0=6.664558238D-09 Lambda=-1.04648760D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063182 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75613 0.00001 0.00000 -0.00001 -0.00001 2.75612 R2 2.72216 0.00000 0.00000 -0.00004 -0.00004 2.72212 R3 2.61692 -0.00001 0.00000 0.00005 0.00005 2.61697 R4 2.69795 -0.00001 0.00000 0.00000 0.00000 2.69795 R5 2.65757 0.00000 0.00000 -0.00006 -0.00006 2.65752 R6 2.58935 -0.00001 0.00000 -0.00002 -0.00002 2.58933 R7 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R8 2.69702 0.00000 0.00000 -0.00003 -0.00003 2.69699 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.57976 0.00000 0.00000 0.00001 0.00001 2.57978 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R13 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R14 5.24436 -0.00001 0.00000 -0.00198 -0.00198 5.24238 R15 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R16 2.05201 0.00000 0.00000 -0.00001 -0.00001 2.05200 R17 4.37017 0.00001 0.00000 0.00124 0.00124 4.37142 R18 2.05603 0.00000 0.00000 -0.00002 -0.00002 2.05602 R19 4.99968 -0.00001 0.00000 -0.00078 -0.00078 4.99890 R20 4.74480 0.00000 0.00000 0.00065 0.00065 4.74546 R21 2.79021 0.00004 0.00000 0.00000 0.00000 2.79022 R22 2.78594 0.00003 0.00000 0.00000 0.00000 2.78594 A1 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06357 A2 2.11170 0.00000 0.00000 -0.00002 -0.00002 2.11168 A3 2.09975 0.00000 0.00000 0.00003 0.00003 2.09978 A4 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A5 2.09268 0.00000 0.00000 0.00007 0.00007 2.09275 A6 2.11322 0.00000 0.00000 -0.00006 -0.00006 2.11316 A7 2.11811 0.00000 0.00000 0.00001 0.00001 2.11813 A8 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A9 2.10102 0.00000 0.00000 -0.00001 -0.00001 2.10101 A10 2.10616 0.00000 0.00000 -0.00001 -0.00002 2.10614 A11 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A12 2.08332 0.00000 0.00000 0.00001 0.00001 2.08333 A13 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A14 2.08546 0.00000 0.00000 0.00001 0.00001 2.08547 A15 2.09951 0.00000 0.00000 -0.00001 -0.00001 2.09950 A16 2.11669 0.00000 0.00000 0.00002 0.00002 2.11671 A17 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A18 2.10546 0.00000 0.00000 -0.00002 -0.00002 2.10545 A19 2.15315 0.00000 0.00000 -0.00008 -0.00008 2.15307 A20 1.54180 0.00000 0.00000 0.00012 0.00012 1.54192 A21 2.09168 0.00000 0.00000 -0.00005 -0.00005 2.09163 A22 2.01453 0.00000 0.00000 0.00007 0.00007 2.01460 A23 2.13782 0.00000 0.00000 -0.00044 -0.00044 2.13738 A24 2.11130 -0.00001 0.00000 0.00005 0.00005 2.11136 A25 1.72171 -0.00001 0.00000 -0.00057 -0.00057 1.72114 A26 2.06967 0.00000 0.00000 0.00005 0.00005 2.06971 A27 1.98900 0.00001 0.00000 0.00016 0.00016 1.98916 A28 1.90931 0.00000 0.00000 0.00032 0.00032 1.90963 A29 1.18786 0.00000 0.00000 0.00022 0.00022 1.18808 A30 1.08753 0.00000 0.00000 0.00020 0.00020 1.08772 A31 2.11240 0.00001 0.00000 0.00087 0.00087 2.11327 A32 2.06100 -0.00001 0.00000 -0.00109 -0.00109 2.05991 A33 1.12940 0.00000 0.00000 0.00004 0.00004 1.12945 A34 1.86881 0.00000 0.00000 0.00046 0.00046 1.86927 A35 1.91704 0.00000 0.00000 0.00013 0.00013 1.91717 A36 0.85899 0.00000 0.00000 0.00003 0.00003 0.85902 A37 1.73485 0.00001 0.00000 0.00083 0.00083 1.73568 A38 2.45982 -0.00001 0.00000 -0.00095 -0.00095 2.45888 A39 1.54775 0.00000 0.00000 0.00075 0.00075 1.54850 A40 2.36191 0.00000 0.00000 0.00012 0.00012 2.36202 A41 2.06332 0.00000 0.00000 -0.00007 -0.00007 2.06325 D1 -0.02699 0.00000 0.00000 0.00005 0.00005 -0.02694 D2 -2.98168 0.00000 0.00000 -0.00001 -0.00001 -2.98169 D3 2.97813 0.00000 0.00000 0.00006 0.00006 2.97819 D4 0.02345 0.00000 0.00000 -0.00001 -0.00001 0.02344 D5 -0.02609 0.00000 0.00000 -0.00004 -0.00004 -0.02613 D6 3.13700 0.00000 0.00000 -0.00002 -0.00002 3.13699 D7 -3.03219 0.00000 0.00000 -0.00004 -0.00004 -3.03223 D8 0.13091 0.00000 0.00000 -0.00002 -0.00002 0.13089 D9 0.43951 -0.00001 0.00000 0.00034 0.00034 0.43985 D10 -0.72782 0.00000 0.00000 -0.00040 -0.00040 -0.72822 D11 -2.94570 0.00000 0.00000 0.00007 0.00007 -2.94563 D12 -2.84136 0.00000 0.00000 0.00034 0.00034 -2.84102 D13 2.27450 0.00000 0.00000 -0.00040 -0.00040 2.27410 D14 0.05661 0.00000 0.00000 0.00007 0.00007 0.05668 D15 0.06387 0.00000 0.00000 -0.00004 -0.00004 0.06384 D16 -3.10528 0.00000 0.00000 -0.00002 -0.00002 -3.10530 D17 3.01625 0.00000 0.00000 0.00005 0.00005 3.01630 D18 -0.15290 0.00000 0.00000 0.00006 0.00006 -0.15284 D19 -0.70778 0.00000 0.00000 0.00028 0.00028 -0.70751 D20 0.90193 0.00000 0.00000 -0.00035 -0.00035 0.90158 D21 2.95678 0.00000 0.00000 -0.00033 -0.00033 2.95646 D22 2.62635 0.00000 0.00000 0.00020 0.00020 2.62655 D23 -2.04713 -0.00001 0.00000 -0.00042 -0.00042 -2.04755 D24 0.00773 0.00000 0.00000 -0.00040 -0.00040 0.00733 D25 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D26 3.10333 0.00000 0.00000 0.00002 0.00002 3.10334 D27 3.12183 0.00000 0.00000 -0.00001 -0.00001 3.12182 D28 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D29 -0.00725 0.00000 0.00000 0.00001 0.00001 -0.00724 D30 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13247 D31 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D32 -0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D33 0.04406 0.00000 0.00000 0.00001 0.00001 0.04406 D34 -3.11958 0.00000 0.00000 -0.00002 -0.00002 -3.11960 D35 -3.11404 0.00000 0.00000 0.00002 0.00002 -3.11402 D36 0.00551 0.00000 0.00000 -0.00001 -0.00001 0.00550 D37 0.86145 0.00000 0.00000 0.00012 0.00012 0.86157 D38 1.34226 0.00000 0.00000 -0.00002 -0.00002 1.34224 D39 2.55967 0.00000 0.00000 0.00052 0.00052 2.56019 D40 -0.91043 0.00000 0.00000 -0.00047 -0.00047 -0.91090 D41 3.04090 0.00000 0.00000 -0.00003 -0.00003 3.04086 D42 -2.76149 0.00000 0.00000 -0.00017 -0.00017 -2.76166 D43 -1.54408 0.00000 0.00000 0.00037 0.00037 -1.54371 D44 1.26901 0.00000 0.00000 -0.00062 -0.00062 1.26839 D45 -0.86443 0.00000 0.00000 -0.00002 -0.00002 -0.86445 D46 -1.29594 0.00000 0.00000 -0.00012 -0.00012 -1.29606 D47 -2.91059 -0.00001 0.00000 -0.00086 -0.00086 -2.91145 D48 1.11162 0.00000 0.00000 -0.00121 -0.00121 1.11042 D49 -3.03759 0.00001 0.00000 0.00009 0.00009 -3.03750 D50 2.81409 0.00000 0.00000 -0.00001 -0.00001 2.81408 D51 1.19944 -0.00001 0.00000 -0.00075 -0.00075 1.19869 D52 -1.06153 0.00000 0.00000 -0.00110 -0.00110 -1.06263 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004261 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-4.899289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727219 0.799576 -0.667939 2 6 0 -0.658660 -0.656456 -0.618708 3 6 0 -1.736438 -1.360460 -0.001390 4 6 0 -2.843257 -0.701934 0.466357 5 6 0 -2.925126 0.721426 0.401522 6 6 0 -1.893139 1.445739 -0.121959 7 6 0 0.362220 1.551350 -1.075053 8 6 0 0.536270 -1.314096 -0.961235 9 1 0 -1.671283 -2.442741 0.067044 10 1 0 -3.665780 -1.263651 0.900032 11 1 0 -3.807868 1.224235 0.785724 12 1 0 -1.939580 2.530838 -0.156029 13 1 0 1.138014 1.170609 -1.726156 14 1 0 1.137759 -0.978842 -1.800836 15 16 0 1.983011 -0.140614 0.410270 16 8 0 3.355256 -0.462199 -0.029774 17 8 0 1.631811 -0.372374 1.823201 18 1 0 0.358967 2.628615 -0.933590 19 1 0 0.623140 -2.378298 -0.752277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.475594 1.427694 0.000000 4 C 2.831744 2.439651 1.370216 0.000000 5 C 2.445536 2.841882 2.430960 1.427186 0.000000 6 C 1.440483 2.487955 2.813155 2.421020 1.365158 7 C 1.384841 2.474844 3.746432 4.210500 3.698065 8 C 2.479927 1.406298 2.467520 3.719404 4.240486 9 H 3.456020 2.164827 1.086398 2.136208 3.419934 10 H 3.917981 3.423160 2.131734 1.086344 2.176605 11 H 3.432764 3.927714 3.404558 2.177750 1.086122 12 H 2.174659 3.466074 3.899664 3.413914 2.134510 13 H 2.176369 2.791531 4.200429 4.915694 4.608458 14 H 2.815026 2.174507 3.412425 4.589698 4.924259 15 S 3.064610 2.881547 3.935961 4.859124 4.983271 16 O 4.320409 4.061539 5.170399 6.222957 6.405481 17 O 3.625502 3.360041 3.956077 4.687843 4.897268 18 H 2.143772 3.453463 4.601352 4.827696 4.025563 19 H 3.453906 2.150719 2.677206 4.038709 4.850745 6 7 8 9 10 6 C 0.000000 7 C 2.450752 0.000000 8 C 3.771353 2.872983 0.000000 9 H 3.899387 4.625179 2.684118 0.000000 10 H 3.395219 5.296222 4.596094 2.462141 0.000000 11 H 2.130525 4.578114 5.326024 4.304441 2.494560 12 H 1.086627 2.665011 4.643459 4.985803 4.300369 13 H 3.440499 1.082015 2.668512 4.915690 5.991570 14 H 4.228897 2.744102 1.085869 3.677321 5.518132 15 S 4.221886 2.774147 2.313254 4.332604 5.780130 16 O 5.585193 3.755696 3.088694 5.403519 7.127539 17 O 4.417516 3.703032 3.136899 4.275622 5.450787 18 H 2.670192 1.086519 3.946793 5.553543 5.891561 19 H 4.620846 3.951506 1.087997 2.437174 4.729418 11 12 13 14 15 11 H 0.000000 12 H 2.466700 0.000000 13 H 5.547447 3.713100 0.000000 14 H 6.000256 4.949067 2.150748 0.000000 15 S 5.961380 4.779547 2.645305 2.511188 0.000000 16 O 7.404015 6.083544 3.234183 2.884592 1.476521 17 O 5.763300 5.010072 3.901611 3.707497 1.474255 18 H 4.721317 2.428473 1.833265 3.791093 3.480246 19 H 5.914180 5.569799 3.715949 1.822851 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398610 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890494 0.931814 -0.402829 2 6 0 -0.670464 -0.460662 -0.776658 3 6 0 -1.643741 -1.426275 -0.378373 4 6 0 -2.792279 -1.055365 0.270303 5 6 0 -3.022816 0.309003 0.619892 6 6 0 -2.093277 1.262065 0.317753 7 6 0 0.098103 1.884094 -0.586192 8 6 0 0.570702 -0.856796 -1.306053 9 1 0 -1.464774 -2.468850 -0.625899 10 1 0 -3.534074 -1.804853 0.531359 11 1 0 -3.936066 0.580313 1.141453 12 1 0 -2.252522 2.299565 0.598809 13 1 0 0.881520 1.793470 -1.327004 14 1 0 1.099436 -0.231236 -2.018954 15 16 0 1.944164 0.027886 0.331653 16 8 0 3.322950 -0.000906 -0.195823 17 8 0 1.677110 -0.635425 1.620889 18 1 0 -0.010193 2.868725 -0.139766 19 1 0 0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9970742767 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 0.000034 0.000107 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097205 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0067 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 0.000008163 0.000004114 -0.000005800 2 6 -0.000003897 -0.000003067 -0.000009346 3 6 -0.000006215 -0.000002954 0.000005199 4 6 0.000001631 -0.000006392 0.000000651 5 6 0.000002452 0.000005119 -0.000000407 6 6 -0.000005084 0.000002372 0.000003901 7 6 -0.000010356 -0.000005173 0.000004550 8 6 -0.000000456 0.000003582 0.000004910 9 1 -0.000000016 -0.000000333 -0.000001162 10 1 -0.000000167 -0.000000250 -0.000000234 11 1 -0.000000342 -0.000000560 0.000000210 12 1 -0.000000290 -0.000000117 -0.000000025 13 1 0.000000597 0.000002295 0.000004515 14 1 0.000001493 0.000000213 -0.000000481 15 16 -0.000004522 0.000006082 -0.000011291 16 8 0.000020168 -0.000002925 -0.000007786 17 8 -0.000008971 -0.000002027 0.000014302 18 1 0.000004585 -0.000000077 -0.000001185 19 1 0.000001226 0.000000099 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020168 RMS 0.000005337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021644 RMS 0.000003121 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01199 0.00287 0.00436 0.01105 0.01328 Eigenvalues --- 0.01351 0.01634 0.01765 0.01912 0.02031 Eigenvalues --- 0.02092 0.02111 0.02211 0.02634 0.02706 Eigenvalues --- 0.02723 0.02934 0.03708 0.04022 0.04959 Eigenvalues --- 0.05342 0.08832 0.09834 0.11093 0.11226 Eigenvalues --- 0.11666 0.12427 0.12622 0.15179 0.15765 Eigenvalues --- 0.18565 0.18593 0.19392 0.23849 0.29526 Eigenvalues --- 0.30704 0.32241 0.32531 0.35177 0.35460 Eigenvalues --- 0.35480 0.35635 0.36290 0.36976 0.37005 Eigenvalues --- 0.45968 0.47781 0.54220 0.54608 0.75766 Eigenvalues --- 0.78721 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.53683 0.51719 0.30219 -0.27792 0.25181 D12 R20 R19 A29 D20 1 -0.24419 0.15500 0.12629 -0.10450 0.08656 RFO step: Lambda0=3.695091212D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00000 0.00000 0.00000 0.00000 2.75612 R2 2.72212 0.00000 0.00000 0.00002 0.00002 2.72213 R3 2.61697 0.00000 0.00000 -0.00001 -0.00001 2.61696 R4 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R5 2.65752 0.00000 0.00000 0.00001 0.00001 2.65753 R6 2.58933 0.00000 0.00000 0.00000 0.00000 2.58933 R7 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.57978 0.00000 0.00000 0.00000 0.00000 2.57977 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R13 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R14 5.24238 0.00000 0.00000 -0.00014 -0.00014 5.24223 R15 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R16 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R17 4.37142 0.00000 0.00000 -0.00005 -0.00005 4.37137 R18 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R19 4.99890 0.00000 0.00000 -0.00011 -0.00011 4.99880 R20 4.74546 0.00000 0.00000 0.00001 0.00001 4.74547 R21 2.79022 0.00002 0.00000 0.00002 0.00002 2.79024 R22 2.78594 0.00002 0.00000 0.00002 0.00002 2.78596 A1 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A2 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A3 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A4 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A5 2.09275 0.00000 0.00000 -0.00003 -0.00003 2.09272 A6 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A7 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A8 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A9 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A10 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A11 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A12 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 A13 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A14 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A15 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A16 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A17 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 A18 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A19 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A20 1.54192 0.00000 0.00000 0.00002 0.00002 1.54194 A21 2.09163 0.00000 0.00000 0.00003 0.00003 2.09167 A22 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A23 2.13738 0.00000 0.00000 -0.00007 -0.00007 2.13731 A24 2.11136 0.00000 0.00000 -0.00001 -0.00001 2.11134 A25 1.72114 0.00000 0.00000 0.00002 0.00002 1.72116 A26 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 A27 1.98916 0.00000 0.00000 -0.00001 -0.00001 1.98915 A28 1.90963 0.00000 0.00000 -0.00001 -0.00001 1.90962 A29 1.18808 0.00000 0.00000 0.00001 0.00001 1.18809 A30 1.08772 0.00000 0.00000 0.00001 0.00001 1.08773 A31 2.11327 0.00000 0.00000 0.00007 0.00007 2.11334 A32 2.05991 0.00000 0.00000 -0.00011 -0.00011 2.05979 A33 1.12945 0.00000 0.00000 0.00001 0.00001 1.12946 A34 1.86927 0.00000 0.00000 0.00008 0.00008 1.86935 A35 1.91717 0.00000 0.00000 -0.00005 -0.00005 1.91713 A36 0.85902 0.00000 0.00000 0.00001 0.00001 0.85903 A37 1.73568 0.00000 0.00000 0.00007 0.00007 1.73575 A38 2.45888 0.00000 0.00000 -0.00011 -0.00011 2.45877 A39 1.54850 0.00000 0.00000 0.00009 0.00009 1.54859 A40 2.36202 0.00000 0.00000 -0.00004 -0.00004 2.36198 A41 2.06325 0.00000 0.00000 0.00003 0.00003 2.06328 D1 -0.02694 0.00000 0.00000 -0.00001 -0.00001 -0.02695 D2 -2.98169 0.00000 0.00000 0.00009 0.00009 -2.98160 D3 2.97819 0.00000 0.00000 -0.00005 -0.00005 2.97815 D4 0.02344 0.00000 0.00000 0.00005 0.00005 0.02350 D5 -0.02613 0.00000 0.00000 0.00001 0.00001 -0.02612 D6 3.13699 0.00000 0.00000 0.00002 0.00002 3.13700 D7 -3.03223 0.00000 0.00000 0.00004 0.00004 -3.03219 D8 0.13089 0.00000 0.00000 0.00005 0.00005 0.13094 D9 0.43985 0.00000 0.00000 0.00000 0.00000 0.43985 D10 -0.72822 0.00000 0.00000 -0.00003 -0.00003 -0.72825 D11 -2.94563 0.00000 0.00000 0.00003 0.00003 -2.94560 D12 -2.84102 0.00000 0.00000 -0.00004 -0.00004 -2.84105 D13 2.27410 0.00000 0.00000 -0.00006 -0.00006 2.27403 D14 0.05668 0.00000 0.00000 -0.00001 -0.00001 0.05668 D15 0.06384 0.00000 0.00000 0.00001 0.00001 0.06385 D16 -3.10530 0.00000 0.00000 0.00000 0.00000 -3.10530 D17 3.01630 0.00000 0.00000 -0.00010 -0.00010 3.01620 D18 -0.15284 0.00000 0.00000 -0.00010 -0.00010 -0.15294 D19 -0.70751 0.00000 0.00000 -0.00011 -0.00011 -0.70761 D20 0.90158 0.00000 0.00000 -0.00006 -0.00006 0.90152 D21 2.95646 0.00000 0.00000 -0.00006 -0.00006 2.95640 D22 2.62655 0.00000 0.00000 -0.00001 -0.00001 2.62654 D23 -2.04755 0.00000 0.00000 0.00004 0.00004 -2.04751 D24 0.00733 0.00000 0.00000 0.00005 0.00005 0.00737 D25 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D26 3.10334 0.00000 0.00000 -0.00001 -0.00001 3.10334 D27 3.12182 0.00000 0.00000 0.00001 0.00001 3.12182 D28 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D29 -0.00724 0.00000 0.00000 0.00000 0.00000 -0.00724 D30 -3.13247 0.00000 0.00000 -0.00001 -0.00001 -3.13248 D31 3.12475 0.00000 0.00000 0.00000 0.00000 3.12476 D32 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D33 0.04406 0.00000 0.00000 0.00000 0.00000 0.04406 D34 -3.11960 0.00000 0.00000 -0.00001 -0.00001 -3.11961 D35 -3.11402 0.00000 0.00000 0.00000 0.00000 -3.11402 D36 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D37 0.86157 0.00000 0.00000 0.00000 0.00000 0.86157 D38 1.34224 0.00000 0.00000 0.00000 0.00000 1.34224 D39 2.56019 0.00000 0.00000 0.00008 0.00008 2.56026 D40 -0.91090 0.00000 0.00000 0.00001 0.00001 -0.91088 D41 3.04086 0.00000 0.00000 0.00003 0.00003 3.04089 D42 -2.76166 0.00000 0.00000 0.00003 0.00003 -2.76163 D43 -1.54371 0.00000 0.00000 0.00011 0.00011 -1.54360 D44 1.26839 0.00000 0.00000 0.00004 0.00004 1.26843 D45 -0.86445 0.00000 0.00000 0.00001 0.00001 -0.86444 D46 -1.29606 0.00000 0.00000 0.00000 0.00000 -1.29606 D47 -2.91145 0.00000 0.00000 -0.00004 -0.00004 -2.91149 D48 1.11042 0.00000 0.00000 -0.00010 -0.00010 1.11032 D49 -3.03750 0.00000 0.00000 0.00000 0.00000 -3.03750 D50 2.81408 0.00000 0.00000 -0.00001 -0.00001 2.81407 D51 1.19869 0.00000 0.00000 -0.00005 -0.00005 1.19864 D52 -1.06263 0.00000 0.00000 -0.00011 -0.00011 -1.06274 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.233975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4405 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4277 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4063 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3702 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3652 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(7,13) 1.082 -DE/DX = 0.0 ! ! R14 R(7,15) 2.7741 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3133 -DE/DX = 0.0 ! ! R18 R(8,19) 1.088 -DE/DX = 0.0 ! ! R19 R(13,15) 2.6453 -DE/DX = 0.0 ! ! R20 R(14,15) 2.5112 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2341 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9903 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1245 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9058 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.2422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.3792 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6732 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9585 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.3661 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2122 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.4886 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.2925 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2786 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.0766 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.6332 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3621 -DE/DX = 0.0 ! ! A20 A(1,7,15) 88.3455 -DE/DX = 0.0 ! ! A21 A(1,7,18) 119.8417 -DE/DX = 0.0 ! ! A22 A(13,7,18) 115.4281 -DE/DX = 0.0 ! ! A23 A(15,7,18) 122.4626 -DE/DX = 0.0 ! ! A24 A(2,8,14) 120.9718 -DE/DX = 0.0 ! ! A25 A(2,8,15) 98.6141 -DE/DX = 0.0 ! ! A26 A(2,8,19) 118.5859 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.9703 -DE/DX = 0.0 ! ! A28 A(15,8,19) 109.4138 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 62.3218 -DE/DX = 0.0 ! ! A31 A(7,15,16) 121.0814 -DE/DX = 0.0 ! ! A32 A(7,15,17) 118.0241 -DE/DX = 0.0 ! ! A33 A(8,15,13) 64.7124 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1013 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.846 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2181 -DE/DX = 0.0 ! ! A37 A(13,15,16) 99.4471 -DE/DX = 0.0 ! ! A38 A(13,15,17) 140.8832 -DE/DX = 0.0 ! ! A39 A(14,15,16) 88.7227 -DE/DX = 0.0 ! ! A40 A(14,15,17) 135.334 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5436 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.8382 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.6378 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.3432 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4973 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.736 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -173.734 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 7.4994 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 25.2016 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -41.724 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -168.7723 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -162.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 130.2961 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 3.2478 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 3.6576 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -177.9207 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 172.8212 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -8.7571 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -40.5371 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 51.6568 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 169.3925 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 150.4902 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -117.316 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) 0.4197 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.7448 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 177.8084 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.867 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.5799 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.415 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.4775 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.0351 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0274 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.5247 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.74 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.4204 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.315 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.3646 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 76.9046 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 146.6878 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -52.1907 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 174.2287 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -158.2313 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -88.4481 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 72.6735 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.5295 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -74.2588 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -166.8138 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 63.6223 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -174.0358 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 161.2349 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 68.6799 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -60.884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727219 0.799576 -0.667939 2 6 0 -0.658660 -0.656456 -0.618708 3 6 0 -1.736438 -1.360460 -0.001390 4 6 0 -2.843257 -0.701934 0.466357 5 6 0 -2.925126 0.721426 0.401522 6 6 0 -1.893139 1.445739 -0.121959 7 6 0 0.362220 1.551350 -1.075053 8 6 0 0.536270 -1.314096 -0.961235 9 1 0 -1.671283 -2.442741 0.067044 10 1 0 -3.665780 -1.263651 0.900032 11 1 0 -3.807868 1.224235 0.785724 12 1 0 -1.939580 2.530838 -0.156029 13 1 0 1.138014 1.170609 -1.726156 14 1 0 1.137759 -0.978842 -1.800836 15 16 0 1.983011 -0.140614 0.410270 16 8 0 3.355256 -0.462199 -0.029774 17 8 0 1.631811 -0.372374 1.823201 18 1 0 0.358967 2.628615 -0.933590 19 1 0 0.623140 -2.378298 -0.752277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.475594 1.427694 0.000000 4 C 2.831744 2.439651 1.370216 0.000000 5 C 2.445536 2.841882 2.430960 1.427186 0.000000 6 C 1.440483 2.487955 2.813155 2.421020 1.365158 7 C 1.384841 2.474844 3.746432 4.210500 3.698065 8 C 2.479927 1.406298 2.467520 3.719404 4.240486 9 H 3.456020 2.164827 1.086398 2.136208 3.419934 10 H 3.917981 3.423160 2.131734 1.086344 2.176605 11 H 3.432764 3.927714 3.404558 2.177750 1.086122 12 H 2.174659 3.466074 3.899664 3.413914 2.134510 13 H 2.176369 2.791531 4.200429 4.915694 4.608458 14 H 2.815026 2.174507 3.412425 4.589698 4.924259 15 S 3.064610 2.881547 3.935961 4.859124 4.983271 16 O 4.320409 4.061539 5.170399 6.222957 6.405481 17 O 3.625502 3.360041 3.956077 4.687843 4.897268 18 H 2.143772 3.453463 4.601352 4.827696 4.025563 19 H 3.453906 2.150719 2.677206 4.038709 4.850745 6 7 8 9 10 6 C 0.000000 7 C 2.450752 0.000000 8 C 3.771353 2.872983 0.000000 9 H 3.899387 4.625179 2.684118 0.000000 10 H 3.395219 5.296222 4.596094 2.462141 0.000000 11 H 2.130525 4.578114 5.326024 4.304441 2.494560 12 H 1.086627 2.665011 4.643459 4.985803 4.300369 13 H 3.440499 1.082015 2.668512 4.915690 5.991570 14 H 4.228897 2.744102 1.085869 3.677321 5.518132 15 S 4.221886 2.774147 2.313254 4.332604 5.780130 16 O 5.585193 3.755696 3.088694 5.403519 7.127539 17 O 4.417516 3.703032 3.136899 4.275622 5.450787 18 H 2.670192 1.086519 3.946793 5.553543 5.891561 19 H 4.620846 3.951506 1.087997 2.437174 4.729418 11 12 13 14 15 11 H 0.000000 12 H 2.466700 0.000000 13 H 5.547447 3.713100 0.000000 14 H 6.000256 4.949067 2.150748 0.000000 15 S 5.961380 4.779547 2.645305 2.511188 0.000000 16 O 7.404015 6.083544 3.234183 2.884592 1.476521 17 O 5.763300 5.010072 3.901611 3.707497 1.474255 18 H 4.721317 2.428473 1.833265 3.791093 3.480246 19 H 5.914180 5.569799 3.715949 1.822851 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398610 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890494 0.931814 -0.402829 2 6 0 -0.670464 -0.460662 -0.776658 3 6 0 -1.643741 -1.426275 -0.378373 4 6 0 -2.792279 -1.055365 0.270303 5 6 0 -3.022816 0.309003 0.619892 6 6 0 -2.093277 1.262065 0.317753 7 6 0 0.098103 1.884094 -0.586192 8 6 0 0.570702 -0.856796 -1.306053 9 1 0 -1.464774 -2.468850 -0.625899 10 1 0 -3.534074 -1.804853 0.531359 11 1 0 -3.936066 0.580313 1.141453 12 1 0 -2.252522 2.299565 0.598809 13 1 0 0.881520 1.793470 -1.327004 14 1 0 1.099436 -0.231236 -2.018954 15 16 0 1.944164 0.027886 0.331653 16 8 0 3.322950 -0.000906 -0.195823 17 8 0 1.677110 -0.635425 1.620889 18 1 0 -0.010193 2.868725 -0.139766 19 1 0 0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30064 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80605 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674064 0.457101 -0.016309 -0.037081 -0.016161 0.447389 2 C 0.457101 4.745189 0.465972 -0.017252 -0.037690 -0.018963 3 C -0.016309 0.465972 4.978361 0.553949 -0.026166 -0.057145 4 C -0.037081 -0.017252 0.553949 4.881667 0.480708 -0.026103 5 C -0.016161 -0.037690 -0.026166 0.480708 4.878689 0.560790 6 C 0.447389 -0.018963 -0.057145 -0.026103 0.560790 4.998468 7 C 0.479431 -0.067485 0.011423 -0.000242 0.008074 -0.076582 8 C -0.072360 0.400679 -0.075222 0.007679 -0.000323 0.011358 9 H 0.004971 -0.038445 0.356470 -0.042281 0.004468 0.000425 10 H 0.000819 0.003726 -0.036738 0.358155 -0.041152 0.004367 11 H 0.003549 0.000791 0.004279 -0.040929 0.359016 -0.036729 12 H -0.041137 0.004797 0.000397 0.004573 -0.041991 0.356731 13 H -0.016882 -0.009762 -0.000130 0.000006 -0.000205 0.004384 14 H -0.004713 -0.021656 0.003236 -0.000192 0.000004 -0.000055 15 S -0.026379 -0.041938 -0.000667 0.000252 0.000038 -0.001896 16 O 0.000624 0.001679 0.000001 0.000000 0.000000 0.000001 17 O 0.002285 0.003343 0.000815 -0.000042 -0.000006 0.000114 18 H -0.022473 0.004090 -0.000186 0.000020 0.000145 -0.006399 19 H 0.003452 -0.024609 -0.004166 0.000181 0.000017 -0.000172 7 8 9 10 11 12 1 C 0.479431 -0.072360 0.004971 0.000819 0.003549 -0.041137 2 C -0.067485 0.400679 -0.038445 0.003726 0.000791 0.004797 3 C 0.011423 -0.075222 0.356470 -0.036738 0.004279 0.000397 4 C -0.000242 0.007679 -0.042281 0.358155 -0.040929 0.004573 5 C 0.008074 -0.000323 0.004468 -0.041152 0.359016 -0.041991 6 C -0.076582 0.011358 0.000425 0.004367 -0.036729 0.356731 7 C 5.379307 -0.050311 -0.000165 0.000009 -0.000210 -0.009370 8 C -0.050311 5.642453 -0.009793 -0.000203 0.000008 -0.000151 9 H -0.000165 -0.009793 0.579857 -0.005620 -0.000171 0.000016 10 H 0.000009 -0.000203 -0.005620 0.574651 -0.004741 -0.000177 11 H -0.000210 0.000008 -0.000171 -0.004741 0.575961 -0.005617 12 H -0.009370 -0.000151 0.000016 -0.000177 -0.005617 0.583298 13 H 0.344048 0.007017 -0.000005 0.000000 0.000002 0.000027 14 H 0.001081 0.344195 0.000031 0.000002 0.000000 -0.000003 15 S 0.078425 0.036661 0.000048 -0.000002 0.000001 0.000009 16 O -0.004869 -0.015063 0.000001 0.000000 0.000000 0.000000 17 O -0.005770 -0.017008 -0.000004 0.000000 0.000000 0.000000 18 H 0.357031 0.000501 0.000002 0.000000 -0.000013 0.006427 19 H 0.000709 0.354778 0.006207 -0.000013 0.000000 0.000002 13 14 15 16 17 18 1 C -0.016882 -0.004713 -0.026379 0.000624 0.002285 -0.022473 2 C -0.009762 -0.021656 -0.041938 0.001679 0.003343 0.004090 3 C -0.000130 0.003236 -0.000667 0.000001 0.000815 -0.000186 4 C 0.000006 -0.000192 0.000252 0.000000 -0.000042 0.000020 5 C -0.000205 0.000004 0.000038 0.000000 -0.000006 0.000145 6 C 0.004384 -0.000055 -0.001896 0.000001 0.000114 -0.006399 7 C 0.344048 0.001081 0.078425 -0.004869 -0.005770 0.357031 8 C 0.007017 0.344195 0.036661 -0.015063 -0.017008 0.000501 9 H -0.000005 0.000031 0.000048 0.000001 -0.000004 0.000002 10 H 0.000000 0.000002 -0.000002 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000001 0.000000 0.000000 -0.000013 12 H 0.000027 -0.000003 0.000009 0.000000 0.000000 0.006427 13 H 0.530196 0.006508 -0.022416 0.002596 0.000456 -0.035445 14 H 0.006508 0.528281 -0.032957 0.004320 0.001107 -0.000119 15 S -0.022416 -0.032957 14.647644 0.248456 0.274773 0.001049 16 O 0.002596 0.004320 0.248456 8.288358 -0.039492 -0.000027 17 O 0.000456 0.001107 0.274773 -0.039492 8.256545 -0.000071 18 H -0.035445 -0.000119 0.001049 -0.000027 -0.000071 0.520201 19 H -0.000144 -0.031081 -0.000231 0.000039 -0.000496 -0.000001 19 1 C 0.003452 2 C -0.024609 3 C -0.004166 4 C 0.000181 5 C 0.000017 6 C -0.000172 7 C 0.000709 8 C 0.354778 9 H 0.006207 10 H -0.000013 11 H 0.000000 12 H 0.000002 13 H -0.000144 14 H -0.031081 15 S -0.000231 16 O 0.000039 17 O -0.000496 18 H -0.000001 19 H 0.507722 Mulliken charges: 1 1 C 0.179810 2 C 0.190431 3 C -0.158173 4 C -0.123068 5 C -0.128253 6 C -0.159983 7 C -0.444534 8 C -0.564893 9 H 0.143987 10 H 0.146918 11 H 0.144804 12 H 0.142168 13 H 0.189749 14 H 0.202009 15 S 0.839130 16 O -0.486624 17 O -0.476549 18 H 0.175267 19 H 0.187805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179810 2 C 0.190431 3 C -0.014186 4 C 0.023850 5 C 0.016551 6 C -0.017815 7 C -0.079518 8 C -0.175078 15 S 0.839130 16 O -0.486624 17 O -0.476549 Electronic spatial extent (au): = 1985.3713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= 1.1302 Z= -2.0804 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= 2.5083 XZ= -6.0580 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= 2.5083 XZ= -6.0580 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.1539 YYY= 0.4605 ZZZ= -2.0724 XYY= 2.2643 XXY= -1.1800 XXZ= 13.8044 XZZ= 7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= 1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6379 YYYY= -465.1180 ZZZZ= -330.0521 XXXY= 16.6332 XXXZ= -30.9991 YYYX= 0.5408 YYYZ= 9.2807 ZZZX= -10.7227 ZZZY= 0.0618 XXYY= -351.7479 XXZZ= -349.2311 YYZZ= -141.6424 XXYZ= 8.0716 YYXZ= -8.1717 ZZXY= 4.0511 N-N= 6.809970742767D+02 E-N=-3.378157212438D+03 KE= 8.524615722900D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|24-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7272191324 ,0.7995756403,-0.6679386447|C,-0.6586600791,-0.6564558482,-0.618707800 8|C,-1.736438141,-1.3604597304,-0.0013896007|C,-2.8432573926,-0.701933 7181,0.4663569242|C,-2.9251256573,0.7214261857,0.401522356|C,-1.893139 3346,1.4457388819,-0.1219586799|C,0.3622196108,1.5513500425,-1.0750526 629|C,0.5362701832,-1.3140960555,-0.9612354251|H,-1.6712834899,-2.4427 409285,0.0670436844|H,-3.665779586,-1.2636505476,0.900032009|H,-3.8078 680365,1.2242350775,0.7857242499|H,-1.9395803539,2.5308378006,-0.15602 90498|H,1.1380138211,1.1706085906,-1.7261563698|H,1.1377589553,-0.9788 424942,-1.8008356734|S,1.9830106192,-0.1406141934,0.4102696948|O,3.355 2561043,-0.4621991495,-0.0297739473|O,1.6318107284,-0.3723736065,1.823 2007543|H,0.3589666749,2.6286153958,-0.9335899909|H,0.623139506,-2.378 298343,-0.7522768273||Version=EM64W-G09RevD.01|State=1-A|HF=-858.19109 72|RMSD=6.798e-009|RMSF=5.337e-006|Dipole=-1.8109279,0.3804688,-0.9880 743|Quadrupole=-4.3207194,7.217345,-2.8966256,1.736764,-4.9553551,0.04 98037|PG=C01 [X(C8H8O2S1)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 59 minutes 7.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:08:48 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7272191324,0.7995756403,-0.6679386447 C,0,-0.6586600791,-0.6564558482,-0.6187078008 C,0,-1.736438141,-1.3604597304,-0.0013896007 C,0,-2.8432573926,-0.7019337181,0.4663569242 C,0,-2.9251256573,0.7214261857,0.401522356 C,0,-1.8931393346,1.4457388819,-0.1219586799 C,0,0.3622196108,1.5513500425,-1.0750526629 C,0,0.5362701832,-1.3140960555,-0.9612354251 H,0,-1.6712834899,-2.4427409285,0.0670436844 H,0,-3.665779586,-1.2636505476,0.900032009 H,0,-3.8078680365,1.2242350775,0.7857242499 H,0,-1.9395803539,2.5308378006,-0.1560290498 H,0,1.1380138211,1.1706085906,-1.7261563698 H,0,1.1377589553,-0.9788424942,-1.8008356734 S,0,1.9830106192,-0.1406141934,0.4102696948 O,0,3.3552561043,-0.4621991495,-0.0297739473 O,0,1.6318107284,-0.3723736065,1.8232007543 H,0,0.3589666749,2.6286153958,-0.9335899909 H,0,0.623139506,-2.378298343,-0.7522768273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4405 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3848 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4277 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3702 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4272 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3652 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.082 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.7741 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3133 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.088 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.6453 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.5112 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4765 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2341 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9903 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1245 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9058 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0754 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3597 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.2422 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.3792 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6732 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9585 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.3661 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2122 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.4886 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.2925 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2786 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.0766 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.6332 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.3621 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 88.3455 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 119.8417 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 115.4281 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 122.4626 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 120.9718 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 98.6141 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 118.5859 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 113.9703 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 109.4138 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 68.0718 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 62.3218 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 121.0814 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 118.0241 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 64.7124 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1013 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.846 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 49.2181 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 99.4471 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 140.8832 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 88.7227 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 135.334 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 118.2155 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.5436 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.8382 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.6378 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.3432 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4973 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.736 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.734 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 7.4994 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 25.2016 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -41.724 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -168.7723 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -162.7783 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 130.2961 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 3.2478 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 3.6576 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -177.9207 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.8212 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.7571 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -40.5371 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 51.6568 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 169.3925 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 150.4902 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -117.316 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) 0.4197 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -2.7448 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 177.8084 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 178.867 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.5799 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.415 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.4775 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.0351 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0274 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 2.5247 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -178.74 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.4204 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.315 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 49.3646 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 76.9046 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 146.6878 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -52.1907 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 174.2287 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -158.2313 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -88.4481 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 72.6735 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -49.5295 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -74.2588 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -166.8138 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 63.6223 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -174.0358 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 161.2349 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 68.6799 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -60.884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727219 0.799576 -0.667939 2 6 0 -0.658660 -0.656456 -0.618708 3 6 0 -1.736438 -1.360460 -0.001390 4 6 0 -2.843257 -0.701934 0.466357 5 6 0 -2.925126 0.721426 0.401522 6 6 0 -1.893139 1.445739 -0.121959 7 6 0 0.362220 1.551350 -1.075053 8 6 0 0.536270 -1.314096 -0.961235 9 1 0 -1.671283 -2.442741 0.067044 10 1 0 -3.665780 -1.263651 0.900032 11 1 0 -3.807868 1.224235 0.785724 12 1 0 -1.939580 2.530838 -0.156029 13 1 0 1.138014 1.170609 -1.726156 14 1 0 1.137759 -0.978842 -1.800836 15 16 0 1.983011 -0.140614 0.410270 16 8 0 3.355256 -0.462199 -0.029774 17 8 0 1.631811 -0.372374 1.823201 18 1 0 0.358967 2.628615 -0.933590 19 1 0 0.623140 -2.378298 -0.752277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458476 0.000000 3 C 2.475594 1.427694 0.000000 4 C 2.831744 2.439651 1.370216 0.000000 5 C 2.445536 2.841882 2.430960 1.427186 0.000000 6 C 1.440483 2.487955 2.813155 2.421020 1.365158 7 C 1.384841 2.474844 3.746432 4.210500 3.698065 8 C 2.479927 1.406298 2.467520 3.719404 4.240486 9 H 3.456020 2.164827 1.086398 2.136208 3.419934 10 H 3.917981 3.423160 2.131734 1.086344 2.176605 11 H 3.432764 3.927714 3.404558 2.177750 1.086122 12 H 2.174659 3.466074 3.899664 3.413914 2.134510 13 H 2.176369 2.791531 4.200429 4.915694 4.608458 14 H 2.815026 2.174507 3.412425 4.589698 4.924259 15 S 3.064610 2.881547 3.935961 4.859124 4.983271 16 O 4.320409 4.061539 5.170399 6.222957 6.405481 17 O 3.625502 3.360041 3.956077 4.687843 4.897268 18 H 2.143772 3.453463 4.601352 4.827696 4.025563 19 H 3.453906 2.150719 2.677206 4.038709 4.850745 6 7 8 9 10 6 C 0.000000 7 C 2.450752 0.000000 8 C 3.771353 2.872983 0.000000 9 H 3.899387 4.625179 2.684118 0.000000 10 H 3.395219 5.296222 4.596094 2.462141 0.000000 11 H 2.130525 4.578114 5.326024 4.304441 2.494560 12 H 1.086627 2.665011 4.643459 4.985803 4.300369 13 H 3.440499 1.082015 2.668512 4.915690 5.991570 14 H 4.228897 2.744102 1.085869 3.677321 5.518132 15 S 4.221886 2.774147 2.313254 4.332604 5.780130 16 O 5.585193 3.755696 3.088694 5.403519 7.127539 17 O 4.417516 3.703032 3.136899 4.275622 5.450787 18 H 2.670192 1.086519 3.946793 5.553543 5.891561 19 H 4.620846 3.951506 1.087997 2.437174 4.729418 11 12 13 14 15 11 H 0.000000 12 H 2.466700 0.000000 13 H 5.547447 3.713100 0.000000 14 H 6.000256 4.949067 2.150748 0.000000 15 S 5.961380 4.779547 2.645305 2.511188 0.000000 16 O 7.404015 6.083544 3.234183 2.884592 1.476521 17 O 5.763300 5.010072 3.901611 3.707497 1.474255 18 H 4.721317 2.428473 1.833265 3.791093 3.480246 19 H 5.914180 5.569799 3.715949 1.822851 2.864960 16 17 18 19 16 O 0.000000 17 O 2.532163 0.000000 18 H 4.398610 4.269188 0.000000 19 H 3.414368 3.416758 5.017155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890494 0.931814 -0.402829 2 6 0 -0.670464 -0.460662 -0.776658 3 6 0 -1.643741 -1.426275 -0.378373 4 6 0 -2.792279 -1.055365 0.270303 5 6 0 -3.022816 0.309003 0.619892 6 6 0 -2.093277 1.262065 0.317753 7 6 0 0.098103 1.884094 -0.586192 8 6 0 0.570702 -0.856796 -1.306053 9 1 0 -1.464774 -2.468850 -0.625899 10 1 0 -3.534074 -1.804853 0.531359 11 1 0 -3.936066 0.580313 1.141453 12 1 0 -2.252522 2.299565 0.598809 13 1 0 0.881520 1.793470 -1.327004 14 1 0 1.099436 -0.231236 -2.018954 15 16 0 1.944164 0.027886 0.331653 16 8 0 3.322950 -0.000906 -0.195823 17 8 0 1.677110 -0.635425 1.620889 18 1 0 -0.010193 2.868725 -0.139766 19 1 0 0.775170 -1.919937 -1.414036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616685 0.6432180 0.5967353 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.9970742767 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_CHE_TST_TS_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.191097205 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.84D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.45D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.23D+00 1.61D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.72D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.82D-05 6.24D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.48D-08 2.05D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.06D-11 5.51D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 121.53 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) (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) (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) (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) (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) (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 -- -89.03984 -19.15227 -19.15213 -10.23185 -10.23094 Alpha occ. eigenvalues -- -10.22874 -10.22417 -10.21596 -10.21470 -10.21232 Alpha occ. eigenvalues -- -10.21181 -8.07743 -6.04139 -6.04079 -6.03691 Alpha occ. eigenvalues -- -1.08126 -0.98938 -0.88536 -0.80794 -0.79308 Alpha occ. eigenvalues -- -0.72091 -0.68481 -0.61760 -0.60283 -0.58953 Alpha occ. eigenvalues -- -0.52628 -0.50831 -0.48665 -0.45353 -0.44859 Alpha occ. eigenvalues -- -0.44487 -0.43999 -0.43631 -0.43080 -0.42016 Alpha occ. eigenvalues -- -0.38467 -0.37569 -0.35967 -0.31699 -0.31434 Alpha occ. eigenvalues -- -0.30064 -0.29883 -0.26454 -0.22263 Alpha virt. eigenvalues -- -0.10851 -0.04960 -0.00110 0.02146 0.07544 Alpha virt. eigenvalues -- 0.08160 0.09455 0.10565 0.11942 0.13712 Alpha virt. eigenvalues -- 0.14688 0.15312 0.16145 0.18428 0.20226 Alpha virt. eigenvalues -- 0.23507 0.25588 0.29689 0.30922 0.32486 Alpha virt. eigenvalues -- 0.32749 0.35881 0.39063 0.41594 0.45664 Alpha virt. eigenvalues -- 0.46996 0.47440 0.48591 0.50313 0.51743 Alpha virt. eigenvalues -- 0.55113 0.55594 0.57020 0.58057 0.58219 Alpha virt. eigenvalues -- 0.60185 0.61463 0.61757 0.62351 0.64363 Alpha virt. eigenvalues -- 0.66452 0.66551 0.69676 0.71124 0.76479 Alpha virt. eigenvalues -- 0.79315 0.80605 0.81015 0.81240 0.82108 Alpha virt. eigenvalues -- 0.83087 0.83484 0.85048 0.87544 0.89610 Alpha virt. eigenvalues -- 0.91730 0.92740 0.94211 0.96036 0.97770 Alpha virt. eigenvalues -- 0.98910 1.01538 1.03053 1.04023 1.05437 Alpha virt. eigenvalues -- 1.07356 1.08345 1.09776 1.13587 1.15796 Alpha virt. eigenvalues -- 1.18302 1.19967 1.21526 1.24102 1.27867 Alpha virt. eigenvalues -- 1.32759 1.38631 1.41554 1.43082 1.44989 Alpha virt. eigenvalues -- 1.45638 1.46465 1.48761 1.50269 1.55486 Alpha virt. eigenvalues -- 1.67327 1.73411 1.77776 1.79123 1.80005 Alpha virt. eigenvalues -- 1.80818 1.81455 1.82114 1.84084 1.89119 Alpha virt. eigenvalues -- 1.89625 1.91219 1.91790 1.93970 1.94708 Alpha virt. eigenvalues -- 1.96357 2.01869 2.03145 2.04438 2.06500 Alpha virt. eigenvalues -- 2.08707 2.12202 2.16599 2.19912 2.22611 Alpha virt. eigenvalues -- 2.25554 2.26309 2.28557 2.30875 2.32777 Alpha virt. eigenvalues -- 2.36432 2.48401 2.52527 2.58067 2.61471 Alpha virt. eigenvalues -- 2.63341 2.69390 2.70415 2.74951 2.78552 Alpha virt. eigenvalues -- 2.79915 2.81969 2.93224 3.11190 3.36597 Alpha virt. eigenvalues -- 3.71169 3.76114 3.94941 4.06741 4.10895 Alpha virt. eigenvalues -- 4.15019 4.18444 4.23499 4.35960 4.38978 Alpha virt. eigenvalues -- 4.70310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.674064 0.457101 -0.016309 -0.037081 -0.016161 0.447389 2 C 0.457101 4.745189 0.465972 -0.017252 -0.037690 -0.018963 3 C -0.016309 0.465972 4.978360 0.553949 -0.026166 -0.057145 4 C -0.037081 -0.017252 0.553949 4.881667 0.480708 -0.026103 5 C -0.016161 -0.037690 -0.026166 0.480708 4.878689 0.560790 6 C 0.447389 -0.018963 -0.057145 -0.026103 0.560790 4.998468 7 C 0.479431 -0.067485 0.011423 -0.000242 0.008074 -0.076582 8 C -0.072360 0.400680 -0.075222 0.007679 -0.000323 0.011358 9 H 0.004971 -0.038445 0.356470 -0.042281 0.004468 0.000425 10 H 0.000819 0.003726 -0.036738 0.358155 -0.041152 0.004367 11 H 0.003549 0.000791 0.004279 -0.040929 0.359016 -0.036729 12 H -0.041137 0.004797 0.000397 0.004573 -0.041991 0.356731 13 H -0.016882 -0.009762 -0.000130 0.000006 -0.000205 0.004384 14 H -0.004713 -0.021656 0.003236 -0.000192 0.000004 -0.000055 15 S -0.026379 -0.041938 -0.000667 0.000252 0.000038 -0.001896 16 O 0.000624 0.001679 0.000001 0.000000 0.000000 0.000001 17 O 0.002285 0.003343 0.000815 -0.000042 -0.000006 0.000114 18 H -0.022473 0.004090 -0.000186 0.000020 0.000145 -0.006399 19 H 0.003452 -0.024609 -0.004166 0.000181 0.000017 -0.000172 7 8 9 10 11 12 1 C 0.479431 -0.072360 0.004971 0.000819 0.003549 -0.041137 2 C -0.067485 0.400680 -0.038445 0.003726 0.000791 0.004797 3 C 0.011423 -0.075222 0.356470 -0.036738 0.004279 0.000397 4 C -0.000242 0.007679 -0.042281 0.358155 -0.040929 0.004573 5 C 0.008074 -0.000323 0.004468 -0.041152 0.359016 -0.041991 6 C -0.076582 0.011358 0.000425 0.004367 -0.036729 0.356731 7 C 5.379307 -0.050311 -0.000165 0.000009 -0.000210 -0.009370 8 C -0.050311 5.642452 -0.009793 -0.000203 0.000008 -0.000151 9 H -0.000165 -0.009793 0.579857 -0.005620 -0.000171 0.000016 10 H 0.000009 -0.000203 -0.005620 0.574651 -0.004741 -0.000177 11 H -0.000210 0.000008 -0.000171 -0.004741 0.575961 -0.005617 12 H -0.009370 -0.000151 0.000016 -0.000177 -0.005617 0.583298 13 H 0.344048 0.007017 -0.000005 0.000000 0.000002 0.000027 14 H 0.001081 0.344195 0.000031 0.000002 0.000000 -0.000003 15 S 0.078425 0.036661 0.000048 -0.000002 0.000001 0.000009 16 O -0.004869 -0.015063 0.000001 0.000000 0.000000 0.000000 17 O -0.005770 -0.017008 -0.000004 0.000000 0.000000 0.000000 18 H 0.357031 0.000501 0.000002 0.000000 -0.000013 0.006427 19 H 0.000709 0.354778 0.006207 -0.000013 0.000000 0.000002 13 14 15 16 17 18 1 C -0.016882 -0.004713 -0.026379 0.000624 0.002285 -0.022473 2 C -0.009762 -0.021656 -0.041938 0.001679 0.003343 0.004090 3 C -0.000130 0.003236 -0.000667 0.000001 0.000815 -0.000186 4 C 0.000006 -0.000192 0.000252 0.000000 -0.000042 0.000020 5 C -0.000205 0.000004 0.000038 0.000000 -0.000006 0.000145 6 C 0.004384 -0.000055 -0.001896 0.000001 0.000114 -0.006399 7 C 0.344048 0.001081 0.078425 -0.004869 -0.005770 0.357031 8 C 0.007017 0.344195 0.036661 -0.015063 -0.017008 0.000501 9 H -0.000005 0.000031 0.000048 0.000001 -0.000004 0.000002 10 H 0.000000 0.000002 -0.000002 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000001 0.000000 0.000000 -0.000013 12 H 0.000027 -0.000003 0.000009 0.000000 0.000000 0.006427 13 H 0.530196 0.006508 -0.022416 0.002596 0.000456 -0.035445 14 H 0.006508 0.528281 -0.032957 0.004320 0.001107 -0.000119 15 S -0.022416 -0.032957 14.647643 0.248456 0.274773 0.001049 16 O 0.002596 0.004320 0.248456 8.288359 -0.039492 -0.000027 17 O 0.000456 0.001107 0.274773 -0.039492 8.256545 -0.000071 18 H -0.035445 -0.000119 0.001049 -0.000027 -0.000071 0.520201 19 H -0.000144 -0.031081 -0.000231 0.000039 -0.000496 -0.000001 19 1 C 0.003452 2 C -0.024609 3 C -0.004166 4 C 0.000181 5 C 0.000017 6 C -0.000172 7 C 0.000709 8 C 0.354778 9 H 0.006207 10 H -0.000013 11 H 0.000000 12 H 0.000002 13 H -0.000144 14 H -0.031081 15 S -0.000231 16 O 0.000039 17 O -0.000496 18 H -0.000001 19 H 0.507722 Mulliken charges: 1 1 C 0.179809 2 C 0.190431 3 C -0.158173 4 C -0.123068 5 C -0.128254 6 C -0.159983 7 C -0.444535 8 C -0.564892 9 H 0.143987 10 H 0.146918 11 H 0.144804 12 H 0.142168 13 H 0.189749 14 H 0.202009 15 S 0.839130 16 O -0.486624 17 O -0.476549 18 H 0.175267 19 H 0.187805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179809 2 C 0.190431 3 C -0.014186 4 C 0.023850 5 C 0.016551 6 C -0.017816 7 C -0.079519 8 C -0.175078 15 S 0.839130 16 O -0.486624 17 O -0.476549 APT charges: 1 1 C -0.071538 2 C 0.092336 3 C -0.099047 4 C 0.083920 5 C -0.010616 6 C 0.010314 7 C 0.077889 8 C -0.223712 9 H 0.024290 10 H 0.023474 11 H 0.021883 12 H 0.024343 13 H 0.023328 14 H 0.040284 15 S 1.370939 16 O -0.815745 17 O -0.658882 18 H 0.041532 19 H 0.045007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071538 2 C 0.092336 3 C -0.074757 4 C 0.107394 5 C 0.011267 6 C 0.034657 7 C 0.142749 8 C -0.138421 15 S 1.370939 16 O -0.815745 17 O -0.658882 Electronic spatial extent (au): = 1985.3713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= 1.1302 Z= -2.0805 Tot= 5.3319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5926 YY= -61.6432 ZZ= -73.5398 XY= 2.5083 XZ= -6.0580 YZ= 3.1251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6674 YY= 9.2820 ZZ= -2.6146 XY= 2.5083 XZ= -6.0580 YZ= 3.1251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.1539 YYY= 0.4604 ZZZ= -2.0724 XYY= 2.2643 XXY= -1.1800 XXZ= 13.8044 XZZ= 7.7430 YZZ= 2.9617 YYZ= 0.1627 XYZ= 1.7702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1829.6380 YYYY= -465.1180 ZZZZ= -330.0521 XXXY= 16.6332 XXXZ= -30.9991 YYYX= 0.5408 YYYZ= 9.2807 ZZZX= -10.7227 ZZZY= 0.0618 XXYY= -351.7479 XXZZ= -349.2311 YYZZ= -141.6424 XXYZ= 8.0716 YYXZ= -8.1717 ZZXY= 4.0511 N-N= 6.809970742767D+02 E-N=-3.378157213033D+03 KE= 8.524615732784D+02 Exact polarizability: 176.136 -0.220 114.828 -13.471 3.076 73.639 Approx polarizability: 354.094 -9.035 225.002 -26.166 0.801 140.397 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 --- -221.1843 -5.5941 -4.3315 -1.9750 0.0017 0.0023 Low frequencies --- 0.0029 51.0203 60.9334 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.7527926 27.8411877 15.5224956 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 -- -221.1842 51.0200 60.9296 Red. masses -- 6.4270 8.6000 5.2860 Frc consts -- 0.1853 0.0132 0.0116 IR Inten -- 4.9225 1.2755 7.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.06 0.01 0.04 -0.04 -0.07 0.08 0.00 2 6 0.03 -0.01 0.08 0.06 0.06 -0.06 0.06 0.07 0.11 3 6 0.02 0.01 -0.02 0.15 0.00 0.02 0.14 0.02 0.15 4 6 -0.02 0.03 -0.04 0.19 -0.07 0.13 0.06 -0.02 0.04 5 6 0.01 -0.01 -0.04 0.15 -0.09 0.16 -0.10 -0.01 -0.12 6 6 0.07 -0.01 0.01 0.06 -0.03 0.07 -0.16 0.04 -0.14 7 6 0.24 -0.15 0.18 -0.05 0.09 -0.11 -0.13 0.14 0.00 8 6 0.24 0.04 0.32 0.07 0.13 -0.11 0.14 0.14 0.20 9 1 0.02 0.01 0.00 0.19 0.01 0.00 0.25 0.01 0.27 10 1 -0.03 0.03 -0.08 0.27 -0.12 0.21 0.11 -0.07 0.06 11 1 0.00 0.02 -0.06 0.18 -0.14 0.26 -0.17 -0.04 -0.23 12 1 0.08 -0.01 0.03 0.02 -0.04 0.09 -0.28 0.06 -0.25 13 1 0.00 -0.05 -0.10 -0.08 0.12 -0.14 -0.02 0.11 0.12 14 1 0.00 -0.12 -0.01 0.00 0.15 -0.13 0.02 0.11 0.08 15 16 -0.15 -0.01 -0.14 -0.06 0.03 -0.07 0.03 -0.01 0.01 16 8 -0.11 0.09 -0.07 0.03 -0.28 0.18 -0.03 -0.16 -0.13 17 8 -0.12 0.07 -0.08 -0.44 0.12 -0.10 0.03 -0.19 -0.08 18 1 0.40 -0.21 0.33 -0.06 0.08 -0.09 -0.24 0.16 -0.09 19 1 0.26 0.03 0.42 0.11 0.14 -0.13 0.21 0.15 0.25 4 5 6 A A A Frequencies -- 96.1013 164.3757 198.1937 Red. masses -- 9.4365 8.4651 3.9780 Frc consts -- 0.0513 0.1348 0.0921 IR Inten -- 0.3415 0.9915 5.4759 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.12 0.00 0.05 -0.16 -0.01 -0.01 0.01 2 6 0.01 -0.02 -0.04 0.02 0.05 -0.17 0.02 -0.03 0.07 3 6 0.06 0.00 0.14 0.04 0.03 -0.18 -0.08 0.01 -0.10 4 6 0.11 0.04 0.21 0.15 -0.02 0.03 -0.10 0.04 -0.14 5 6 0.09 0.08 0.05 0.19 -0.05 0.16 0.03 0.00 0.10 6 6 0.04 0.07 -0.12 0.08 0.00 -0.02 0.07 -0.03 0.16 7 6 0.06 -0.03 -0.12 0.00 0.05 -0.14 -0.13 0.04 -0.25 8 6 -0.02 -0.04 -0.08 0.10 0.04 0.04 0.09 -0.04 0.21 9 1 0.07 -0.02 0.24 0.02 0.05 -0.26 -0.16 0.02 -0.20 10 1 0.17 0.05 0.38 0.20 -0.05 0.12 -0.19 0.07 -0.30 11 1 0.12 0.11 0.09 0.29 -0.10 0.36 0.08 -0.01 0.20 12 1 0.03 0.10 -0.23 0.09 -0.01 0.03 0.15 -0.04 0.27 13 1 0.11 -0.09 -0.06 0.07 0.02 -0.07 -0.16 -0.05 -0.27 14 1 -0.03 -0.06 -0.11 0.26 0.03 0.15 0.07 -0.12 0.12 15 16 -0.09 -0.04 0.02 -0.17 -0.02 0.16 0.04 0.05 0.01 16 8 -0.03 0.41 0.18 -0.31 -0.05 -0.22 0.05 0.02 0.03 17 8 -0.10 -0.42 -0.17 0.15 -0.03 0.22 -0.03 -0.10 -0.08 18 1 0.06 -0.01 -0.17 0.00 0.05 -0.14 -0.14 0.10 -0.38 19 1 -0.01 -0.04 -0.03 0.11 0.04 0.08 0.09 -0.05 0.29 7 8 9 A A A Frequencies -- 296.4899 355.0241 385.1105 Red. masses -- 4.8647 6.3743 2.8837 Frc consts -- 0.2520 0.4734 0.2520 IR Inten -- 2.8028 19.5581 3.2335 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.15 0.06 -0.11 -0.06 0.04 0.06 -0.01 2 6 0.10 -0.05 0.13 0.02 -0.14 -0.06 0.05 0.04 -0.01 3 6 0.13 -0.06 0.19 -0.11 -0.05 -0.05 0.06 0.05 0.00 4 6 -0.01 0.02 -0.13 -0.02 0.04 0.06 0.04 -0.01 -0.04 5 6 -0.01 0.04 -0.17 0.05 0.06 0.04 0.03 -0.02 -0.02 6 6 0.16 -0.03 0.17 0.06 -0.02 -0.11 0.03 -0.01 0.01 7 6 0.01 0.02 -0.09 0.00 -0.01 0.22 -0.09 0.21 0.08 8 6 -0.06 -0.01 -0.17 0.01 -0.15 -0.02 -0.03 -0.26 0.03 9 1 0.18 -0.08 0.30 -0.24 -0.07 -0.09 0.10 0.05 0.01 10 1 -0.12 0.07 -0.29 -0.05 0.09 0.11 0.05 -0.03 -0.06 11 1 -0.11 0.08 -0.36 0.10 0.13 0.09 0.03 -0.03 -0.01 12 1 0.23 -0.04 0.26 0.12 0.01 -0.20 0.01 -0.03 0.05 13 1 0.00 -0.02 -0.09 0.19 0.19 0.40 0.00 0.37 0.16 14 1 -0.07 0.12 -0.06 0.04 -0.15 0.00 0.16 -0.50 -0.04 15 16 -0.07 0.05 0.05 0.05 0.26 0.10 -0.02 -0.06 -0.04 16 8 -0.14 0.00 -0.10 -0.04 -0.12 -0.13 -0.01 0.05 -0.01 17 8 -0.06 -0.03 0.01 -0.12 -0.11 -0.13 -0.03 0.03 0.00 18 1 -0.06 0.08 -0.23 -0.23 -0.09 0.34 -0.24 0.14 0.21 19 1 -0.03 0.01 -0.29 0.13 -0.15 0.15 -0.25 -0.33 0.29 10 11 12 A A A Frequencies -- 427.0597 469.4212 501.2570 Red. masses -- 2.8611 3.2739 4.8913 Frc consts -- 0.3074 0.4250 0.7241 IR Inten -- 4.7707 8.3322 4.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.05 0.12 -0.01 0.17 0.06 0.10 -0.14 2 6 -0.04 0.13 0.02 0.07 -0.03 0.20 -0.08 -0.01 0.16 3 6 0.04 0.04 -0.03 -0.08 -0.02 -0.12 -0.05 -0.11 0.11 4 6 0.04 -0.10 -0.01 0.03 -0.04 0.05 -0.14 -0.12 -0.09 5 6 -0.01 -0.10 -0.03 0.08 -0.02 0.05 0.19 -0.10 0.03 6 6 -0.08 0.02 0.03 -0.04 0.04 -0.14 0.08 -0.03 -0.14 7 6 0.17 -0.06 -0.06 0.01 0.06 -0.03 0.12 0.14 0.02 8 6 -0.14 -0.09 0.03 -0.03 0.01 -0.01 -0.15 0.09 0.05 9 1 0.16 0.08 -0.10 -0.23 0.03 -0.46 0.04 -0.08 0.01 10 1 0.08 -0.15 -0.01 -0.06 0.01 -0.05 -0.31 0.00 -0.24 11 1 -0.05 -0.15 -0.06 0.03 0.00 -0.05 0.31 -0.01 0.22 12 1 -0.22 -0.01 0.05 -0.24 0.09 -0.45 -0.01 -0.07 -0.05 13 1 0.06 -0.35 -0.14 0.10 -0.04 0.08 0.25 0.29 0.14 14 1 0.04 -0.30 -0.02 -0.08 0.16 0.09 -0.35 0.19 0.00 15 16 0.02 0.08 0.04 0.03 -0.06 0.01 -0.07 0.04 -0.05 16 8 -0.01 -0.03 -0.04 -0.01 0.07 -0.09 -0.01 -0.07 0.13 17 8 -0.03 -0.04 -0.04 -0.11 0.03 0.03 0.13 -0.01 -0.04 18 1 0.48 0.03 -0.18 -0.15 0.17 -0.31 -0.06 0.11 0.06 19 1 -0.35 -0.14 0.23 -0.04 0.03 -0.23 0.01 0.12 0.03 13 14 15 A A A Frequencies -- 504.9570 526.6717 597.3716 Red. masses -- 5.7105 3.8460 6.2463 Frc consts -- 0.8579 0.6286 1.3133 IR Inten -- 51.9926 10.2588 2.5976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.22 -0.10 -0.02 0.01 0.16 0.01 -0.04 2 6 -0.03 0.02 0.00 0.16 -0.01 0.11 0.16 0.05 -0.03 3 6 0.06 -0.02 0.16 0.13 0.05 0.05 -0.09 0.27 0.11 4 6 -0.11 0.00 -0.15 0.03 0.11 -0.17 -0.25 -0.04 0.11 5 6 0.04 -0.03 0.10 0.01 0.02 0.21 -0.23 -0.09 0.13 6 6 -0.01 -0.01 -0.02 -0.16 0.08 -0.07 -0.03 -0.29 -0.07 7 6 0.05 -0.04 0.04 -0.03 -0.13 0.05 0.14 0.11 -0.07 8 6 -0.02 0.06 0.02 0.04 -0.08 -0.12 0.16 -0.02 -0.13 9 1 0.17 -0.04 0.32 -0.01 0.06 -0.08 -0.14 0.27 0.05 10 1 -0.18 0.02 -0.28 -0.08 0.10 -0.52 -0.11 -0.24 -0.08 11 1 0.21 -0.07 0.40 0.06 -0.14 0.37 -0.17 0.17 0.12 12 1 0.11 -0.07 0.25 -0.13 0.11 -0.16 -0.08 -0.28 -0.14 13 1 0.22 -0.06 0.23 0.05 -0.31 0.17 0.11 0.09 -0.11 14 1 -0.06 0.10 0.02 0.01 -0.16 -0.22 0.15 0.00 -0.13 15 16 0.13 -0.09 0.07 -0.05 0.03 -0.02 -0.01 0.01 0.01 16 8 0.05 0.13 -0.22 -0.03 -0.04 0.06 -0.02 -0.01 0.00 17 8 -0.25 0.03 0.08 0.07 0.00 -0.02 0.01 -0.01 0.01 18 1 0.06 -0.06 0.10 0.00 -0.04 -0.13 0.17 0.12 -0.08 19 1 0.04 0.07 0.02 -0.04 -0.10 -0.05 0.19 -0.02 -0.14 16 17 18 A A A Frequencies -- 702.9253 756.6234 764.8908 Red. masses -- 1.0885 1.8957 3.8131 Frc consts -- 0.3169 0.6394 1.3144 IR Inten -- 4.3495 10.0409 2.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.03 -0.11 -0.01 -0.15 -0.04 2 6 -0.01 0.01 -0.01 0.10 -0.03 0.18 -0.02 0.14 0.09 3 6 -0.02 0.01 -0.03 -0.03 0.02 -0.08 0.07 0.23 0.00 4 6 0.00 0.00 0.00 0.03 0.01 0.02 0.06 0.04 0.01 5 6 -0.03 0.01 -0.04 -0.07 0.02 -0.07 0.05 -0.01 -0.03 6 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.14 -0.18 -0.09 7 6 0.02 -0.02 0.04 0.01 0.00 -0.01 -0.11 -0.16 0.02 8 6 0.00 0.01 0.00 0.00 -0.05 0.01 -0.16 0.08 0.08 9 1 0.06 -0.01 0.10 0.02 0.01 0.02 0.12 0.30 -0.19 10 1 0.10 -0.04 0.19 0.20 -0.06 0.30 0.11 -0.06 -0.16 11 1 0.08 -0.03 0.17 0.12 -0.07 0.30 0.06 0.16 -0.11 12 1 0.14 -0.06 0.26 0.21 -0.08 0.43 0.25 -0.14 -0.19 13 1 0.33 -0.25 0.41 -0.01 0.08 -0.05 -0.13 0.01 -0.01 14 1 -0.04 -0.05 -0.09 0.00 0.18 0.22 -0.19 -0.05 -0.06 15 16 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.32 0.21 -0.53 0.13 -0.08 0.20 -0.35 -0.20 0.05 19 1 0.06 0.01 0.13 -0.18 -0.03 -0.50 -0.41 0.04 0.11 19 20 21 A A A Frequencies -- 767.2914 840.4444 873.5600 Red. masses -- 1.7565 1.2760 1.4313 Frc consts -- 0.6093 0.5310 0.6435 IR Inten -- 12.8647 4.0928 0.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.15 0.00 0.01 -0.05 -0.01 0.00 -0.05 2 6 -0.04 0.02 -0.08 -0.01 0.00 -0.05 0.02 -0.02 0.08 3 6 0.00 0.02 0.00 0.01 0.01 0.01 -0.03 0.01 -0.10 4 6 -0.06 0.02 -0.10 0.02 0.01 -0.01 -0.01 0.03 -0.07 5 6 0.04 -0.01 0.03 0.00 0.00 0.06 0.00 -0.01 0.05 6 6 -0.03 0.00 -0.11 0.01 -0.02 0.06 0.03 -0.02 0.08 7 6 -0.02 0.00 0.00 0.02 -0.01 0.01 0.01 0.01 -0.02 8 6 -0.01 -0.01 0.04 -0.01 -0.03 0.08 -0.02 0.01 -0.03 9 1 0.29 -0.05 0.52 0.05 -0.01 0.10 0.26 -0.07 0.46 10 1 0.17 -0.06 0.33 -0.02 0.00 -0.14 0.24 -0.06 0.37 11 1 0.21 -0.04 0.35 -0.20 0.04 -0.31 -0.15 0.01 -0.20 12 1 0.04 -0.01 -0.01 -0.15 0.05 -0.26 -0.22 0.07 -0.40 13 1 -0.20 0.05 -0.20 0.24 -0.06 0.25 0.08 0.06 0.05 14 1 0.14 0.07 0.23 0.20 0.19 0.44 -0.26 -0.04 -0.25 15 16 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.02 18 1 0.01 0.00 0.01 -0.11 0.04 -0.13 0.01 -0.04 0.09 19 1 -0.18 -0.01 -0.26 -0.22 -0.02 -0.49 0.14 0.02 0.20 22 23 24 A A A Frequencies -- 880.4132 930.9956 967.1959 Red. masses -- 3.9022 1.2993 1.2833 Frc consts -- 1.7821 0.6635 0.7073 IR Inten -- 0.6766 17.0203 19.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.00 -0.03 0.02 -0.06 0.01 -0.01 0.02 2 6 -0.09 -0.07 -0.03 0.00 0.00 0.02 -0.02 -0.01 -0.01 3 6 0.10 -0.10 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 -0.07 4 6 0.20 0.16 -0.06 0.00 0.01 0.01 0.03 -0.01 0.06 5 6 -0.23 0.05 0.10 0.01 -0.01 0.02 0.02 -0.02 0.05 6 6 -0.07 -0.11 -0.03 0.00 0.01 0.00 -0.03 0.02 -0.07 7 6 0.13 0.08 -0.06 0.08 -0.02 0.11 -0.01 0.02 -0.03 8 6 -0.15 0.02 0.08 0.01 -0.02 -0.01 0.04 0.00 0.03 9 1 -0.14 -0.10 -0.15 0.03 -0.03 0.08 0.22 -0.05 0.37 10 1 0.24 0.05 -0.25 -0.03 0.03 -0.04 -0.20 0.07 -0.36 11 1 -0.20 -0.17 0.28 -0.09 0.00 -0.15 -0.17 0.04 -0.32 12 1 0.16 -0.11 0.09 0.01 0.00 0.04 0.21 -0.07 0.38 13 1 0.14 0.37 -0.11 -0.46 0.22 -0.51 0.07 -0.01 0.07 14 1 -0.32 0.15 0.08 0.00 -0.01 -0.02 -0.30 -0.08 -0.31 15 16 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 18 1 -0.06 0.02 0.04 -0.37 0.20 -0.47 0.07 -0.02 0.08 19 1 0.13 0.07 0.20 -0.02 -0.02 -0.06 -0.18 -0.03 -0.20 25 26 27 A A A Frequencies -- 982.6651 986.5962 995.9750 Red. masses -- 1.2898 1.6259 1.7581 Frc consts -- 0.7338 0.9325 1.0275 IR Inten -- 55.7203 17.3259 1.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.05 -0.05 -0.01 0.02 -0.01 0.02 2 6 0.02 -0.01 0.03 0.03 0.05 0.03 -0.03 -0.04 -0.03 3 6 -0.02 0.01 -0.03 0.00 -0.02 -0.02 0.00 0.16 0.02 4 6 0.02 0.03 0.00 -0.04 -0.10 0.01 0.01 -0.02 0.01 5 6 0.03 -0.01 0.04 -0.03 0.04 0.05 0.05 -0.06 -0.05 6 6 0.00 -0.05 -0.06 -0.05 0.10 0.00 -0.04 0.09 0.03 7 6 -0.04 0.01 0.03 0.05 -0.07 -0.07 0.02 -0.04 -0.03 8 6 -0.08 -0.01 -0.04 -0.02 0.05 -0.05 -0.03 -0.11 0.01 9 1 0.06 -0.03 0.19 0.17 0.00 0.01 0.04 0.18 0.01 10 1 0.00 0.03 -0.06 -0.01 -0.14 -0.02 0.03 -0.08 -0.14 11 1 -0.11 0.10 -0.27 -0.13 0.04 -0.11 0.05 -0.22 0.02 12 1 0.16 -0.10 0.22 0.14 0.09 0.18 -0.16 0.05 0.13 13 1 -0.10 -0.25 -0.01 0.19 0.45 0.02 0.07 0.22 -0.01 14 1 0.32 0.17 0.43 0.42 -0.09 0.17 -0.39 0.33 0.14 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.26 0.07 -0.03 -0.42 -0.24 0.18 -0.21 -0.10 0.05 19 1 0.42 0.06 0.33 -0.08 0.01 0.28 0.62 0.03 -0.07 28 29 30 A A A Frequencies -- 1000.5085 1056.8003 1101.8297 Red. masses -- 1.3038 1.7988 13.5746 Frc consts -- 0.7689 1.1836 9.7097 IR Inten -- 3.9917 0.9972 267.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 0.03 3 6 0.03 0.00 0.07 -0.07 0.02 0.03 0.02 -0.01 0.00 4 6 -0.04 0.02 -0.09 0.05 0.15 0.01 -0.01 0.01 0.00 5 6 0.05 -0.03 0.07 0.09 -0.12 -0.06 -0.01 0.00 0.01 6 6 -0.03 0.01 -0.04 -0.05 -0.06 0.01 0.02 -0.01 -0.01 7 6 0.00 0.01 -0.01 0.04 -0.02 -0.04 0.01 0.00 0.00 8 6 0.02 -0.01 0.02 0.02 0.05 -0.03 -0.02 -0.03 -0.03 9 1 -0.23 0.07 -0.38 -0.36 -0.07 0.23 0.06 0.01 -0.06 10 1 0.27 -0.08 0.50 -0.11 0.36 0.10 -0.02 0.02 0.00 11 1 -0.24 0.04 -0.46 0.01 -0.37 -0.08 0.00 0.05 0.00 12 1 0.14 -0.06 0.31 -0.34 -0.16 0.18 0.03 0.00 -0.05 13 1 0.03 0.00 0.03 0.14 0.20 0.04 0.10 -0.01 0.10 14 1 -0.15 0.00 -0.10 0.30 -0.14 0.02 0.35 0.04 0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.15 -0.15 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.55 -0.03 -0.18 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 -0.25 0.47 18 1 0.01 0.00 0.01 -0.17 -0.09 0.07 -0.01 0.03 -0.06 19 1 -0.04 -0.01 -0.10 -0.22 -0.01 0.09 0.03 -0.01 -0.08 31 32 33 A A A Frequencies -- 1185.2235 1201.7409 1285.8911 Red. masses -- 1.3970 1.0820 2.0095 Frc consts -- 1.1562 0.9207 1.9577 IR Inten -- 1.5082 0.3543 4.9051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 0.00 0.03 0.01 -0.12 0.12 0.10 2 6 -0.01 0.07 0.00 0.01 -0.03 -0.01 -0.08 0.12 0.04 3 6 0.06 -0.06 -0.03 -0.02 0.01 0.00 -0.02 -0.04 0.00 4 6 -0.02 0.04 0.01 0.03 -0.02 -0.02 0.03 0.01 -0.01 5 6 0.01 0.04 0.00 0.02 0.03 -0.01 -0.01 -0.03 0.00 6 6 -0.03 -0.09 -0.01 -0.01 -0.01 0.00 0.06 -0.05 -0.04 7 6 0.01 -0.05 -0.03 0.00 -0.02 0.00 0.03 -0.04 -0.04 8 6 0.01 -0.05 0.00 0.00 0.02 0.01 0.06 -0.07 -0.03 9 1 0.37 0.03 -0.21 -0.34 -0.09 0.18 -0.37 -0.15 0.18 10 1 -0.28 0.36 0.21 0.33 -0.38 -0.24 0.14 -0.13 -0.10 11 1 0.14 0.46 0.00 0.18 0.55 0.00 0.00 0.01 0.00 12 1 -0.34 -0.19 0.16 -0.36 -0.12 0.19 0.57 0.10 -0.31 13 1 0.06 0.11 0.01 -0.01 0.03 -0.01 0.14 0.18 0.05 14 1 -0.09 0.06 0.01 -0.02 -0.02 -0.03 0.03 -0.03 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 18 1 -0.18 -0.11 0.06 -0.05 -0.03 0.02 -0.22 -0.11 0.06 19 1 0.20 -0.01 -0.08 -0.07 0.00 0.03 0.30 -0.02 -0.18 34 35 36 A A A Frequencies -- 1289.7035 1312.0800 1367.7700 Red. masses -- 13.6267 2.3440 1.6760 Frc consts -- 13.3543 2.3775 1.8474 IR Inten -- 140.8774 9.6409 5.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.12 0.06 -0.04 0.12 0.06 -0.04 2 6 -0.05 -0.12 0.02 0.20 0.15 -0.08 -0.08 0.07 0.05 3 6 0.03 0.05 -0.01 -0.02 -0.06 0.00 -0.07 -0.05 0.03 4 6 -0.02 0.02 0.01 0.01 -0.06 -0.01 0.01 0.03 0.00 5 6 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.02 0.06 0.02 6 6 0.00 0.02 0.01 -0.03 0.00 0.01 0.06 0.00 -0.04 7 6 0.02 0.05 0.00 -0.06 -0.07 0.02 -0.05 -0.04 0.01 8 6 0.02 0.04 -0.02 -0.06 -0.02 0.06 0.04 -0.02 -0.01 9 1 0.34 0.14 -0.16 -0.51 -0.22 0.26 0.22 0.03 -0.11 10 1 0.04 -0.04 -0.02 -0.22 0.20 0.15 0.23 -0.24 -0.16 11 1 0.04 0.10 0.00 -0.07 -0.15 0.01 -0.17 -0.42 0.01 12 1 -0.22 -0.04 0.12 0.04 0.02 0.00 -0.35 -0.12 0.17 13 1 -0.04 0.05 -0.08 -0.15 -0.18 -0.06 -0.16 -0.34 -0.03 14 1 0.02 -0.12 -0.15 -0.44 0.24 0.02 0.12 -0.16 -0.10 15 16 -0.26 -0.11 0.31 -0.03 -0.01 0.01 0.00 0.00 0.00 16 8 0.43 -0.01 -0.17 0.04 0.00 -0.02 0.00 0.00 0.00 17 8 0.09 0.22 -0.43 0.01 0.01 -0.02 0.00 0.00 0.00 18 1 0.13 0.09 -0.04 -0.15 -0.12 0.08 -0.22 -0.14 0.15 19 1 -0.14 0.00 0.02 -0.01 0.00 0.11 0.22 0.02 -0.19 37 38 39 A A A Frequencies -- 1427.5060 1477.0382 1505.9175 Red. masses -- 4.3465 1.5438 2.0814 Frc consts -- 5.2185 1.9843 2.7810 IR Inten -- 8.0811 1.9916 5.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 0.09 0.10 0.02 -0.05 -0.05 -0.08 0.01 2 6 0.07 -0.28 -0.07 -0.08 -0.05 0.04 -0.07 0.04 0.04 3 6 0.13 0.04 -0.07 0.05 0.06 -0.02 0.16 0.04 -0.08 4 6 -0.12 0.06 0.07 0.05 -0.04 -0.03 -0.05 -0.07 0.01 5 6 -0.08 -0.08 0.03 -0.04 -0.08 0.01 -0.06 0.04 0.04 6 6 0.16 0.03 -0.08 -0.05 0.04 0.03 0.15 0.05 -0.07 7 6 -0.02 -0.08 -0.02 0.00 0.02 0.01 -0.01 0.02 0.00 8 6 -0.04 0.06 0.02 -0.02 0.03 0.02 -0.01 -0.02 -0.01 9 1 0.08 0.01 -0.04 -0.21 0.00 0.11 -0.51 -0.16 0.24 10 1 -0.03 -0.06 0.02 -0.20 0.27 0.15 -0.22 0.11 0.13 11 1 -0.12 -0.20 0.04 0.10 0.37 0.01 -0.16 -0.23 0.04 12 1 0.00 -0.01 0.00 0.19 0.12 -0.07 -0.49 -0.12 0.23 13 1 -0.07 -0.21 -0.03 -0.13 -0.39 -0.06 0.05 0.12 0.05 14 1 -0.05 0.11 0.08 0.23 -0.33 -0.13 0.08 -0.07 0.01 15 16 0.00 0.00 -0.01 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 -0.49 -0.26 0.24 -0.25 -0.10 0.19 0.17 0.08 -0.09 19 1 -0.38 -0.02 0.23 0.22 0.09 -0.24 0.14 0.02 -0.09 40 41 42 A A A Frequencies -- 1555.7492 1566.4903 1586.5482 Red. masses -- 1.7847 3.8846 2.0918 Frc consts -- 2.5451 5.6163 3.1022 IR Inten -- 12.0754 5.9379 2.1791 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.04 0.02 -0.10 -0.03 -0.14 -0.11 0.04 2 6 -0.10 0.07 0.05 0.12 0.12 -0.04 0.06 0.02 -0.03 3 6 0.03 -0.02 -0.02 0.09 -0.13 -0.06 0.02 0.00 -0.01 4 6 -0.01 0.05 0.01 -0.18 0.23 0.13 -0.04 -0.01 0.02 5 6 -0.04 -0.11 0.00 -0.02 -0.23 -0.03 0.06 0.08 -0.01 6 6 0.02 0.06 0.00 0.02 0.11 0.01 -0.02 -0.04 0.01 7 6 0.00 0.03 0.00 -0.02 0.01 0.01 0.15 0.15 -0.04 8 6 0.12 -0.06 -0.08 -0.12 0.01 0.06 -0.03 0.00 0.01 9 1 -0.04 -0.04 0.01 0.08 -0.15 -0.06 -0.01 -0.02 0.00 10 1 0.04 -0.01 -0.03 0.29 -0.36 -0.20 0.03 -0.11 -0.03 11 1 0.05 0.20 0.01 0.12 0.21 -0.02 -0.02 -0.17 -0.03 12 1 -0.01 0.07 0.01 0.02 0.12 0.01 -0.03 -0.05 0.00 13 1 -0.07 -0.29 -0.02 0.00 0.03 0.02 -0.04 -0.63 -0.14 14 1 -0.20 0.56 0.24 0.08 -0.32 -0.09 -0.02 0.01 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 -0.13 -0.03 0.10 0.09 0.04 -0.05 -0.53 -0.11 0.37 19 1 -0.39 -0.20 0.39 0.36 0.14 -0.30 0.03 0.02 -0.01 43 44 45 A A A Frequencies -- 1680.5974 3160.3775 3187.2410 Red. masses -- 5.2724 1.0569 1.0681 Frc consts -- 8.7738 6.2195 6.3930 IR Inten -- 10.5512 0.6194 0.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.14 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.01 -0.13 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.21 0.05 0.12 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.20 0.19 -0.07 0.00 0.00 0.00 -0.02 0.01 0.01 6 6 -0.26 -0.16 0.10 0.00 0.00 0.00 0.00 -0.03 -0.01 7 6 -0.04 -0.04 0.01 0.00 0.00 0.00 0.02 0.05 0.00 8 6 0.04 -0.01 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 9 1 -0.29 -0.17 0.12 -0.01 0.04 0.01 -0.02 0.13 0.03 10 1 0.09 -0.35 -0.09 -0.01 -0.01 0.00 -0.14 -0.14 0.05 11 1 0.04 -0.38 -0.09 0.00 0.00 0.00 0.24 -0.07 -0.14 12 1 0.35 -0.02 -0.18 0.00 0.00 0.00 -0.06 0.41 0.11 13 1 -0.03 0.08 0.01 -0.02 0.00 0.02 -0.32 0.05 0.30 14 1 0.03 0.06 0.02 0.33 0.41 -0.43 -0.01 -0.02 0.02 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 0.00 -0.06 0.00 -0.03 -0.01 0.08 -0.62 -0.29 19 1 -0.07 -0.04 0.05 0.13 -0.71 -0.06 -0.01 0.03 0.00 46 47 48 A A A Frequencies -- 3189.7514 3194.9836 3206.1246 Red. masses -- 1.0784 1.0867 1.0945 Frc consts -- 6.4643 6.5357 6.6286 IR Inten -- 0.8241 1.6827 23.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.01 0.01 -0.05 -0.01 -0.01 0.05 0.01 4 6 -0.03 -0.03 0.01 0.02 0.02 -0.01 0.03 0.03 -0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.04 0.01 0.02 6 6 -0.01 0.03 0.01 -0.01 0.05 0.01 0.00 0.04 0.01 7 6 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.07 -0.40 -0.10 -0.10 0.58 0.14 0.09 -0.54 -0.13 10 1 0.32 0.32 -0.11 -0.27 -0.28 0.10 -0.32 -0.31 0.11 11 1 -0.36 0.11 0.20 -0.21 0.07 0.12 0.42 -0.12 -0.24 12 1 0.06 -0.35 -0.09 0.09 -0.58 -0.16 0.07 -0.43 -0.12 13 1 -0.21 0.03 0.20 -0.08 0.01 0.08 -0.02 0.00 0.02 14 1 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 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 0.05 -0.41 -0.19 0.02 -0.16 -0.07 0.00 -0.03 -0.01 19 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3216.2992 3237.8985 3278.5228 Red. masses -- 1.0977 1.1154 1.1141 Frc consts -- 6.6901 6.8901 7.0556 IR Inten -- 20.6256 1.6724 2.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.07 8 6 0.00 0.00 0.00 0.02 0.09 -0.03 0.00 0.00 0.00 9 1 -0.06 0.32 0.08 0.00 -0.03 -0.01 0.00 0.00 0.00 10 1 0.41 0.42 -0.14 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.54 -0.16 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.30 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.62 -0.08 -0.57 14 1 -0.01 -0.01 0.01 -0.36 -0.42 0.47 0.01 0.01 -0.01 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 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.05 -0.48 -0.21 19 1 0.00 0.00 0.00 0.13 -0.66 -0.07 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 920.003162805.800293024.35781 X 0.99982 0.00528 -0.01848 Y -0.00439 0.99884 0.04799 Z 0.01872 -0.04790 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09415 0.03087 0.02864 Rotational constants (GHZ): 1.96167 0.64322 0.59674 1 imaginary frequencies ignored. Zero-point vibrational energy 372972.6 (Joules/Mol) 89.14259 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.41 87.66 138.27 236.50 285.16 (Kelvin) 426.58 510.80 554.09 614.44 675.39 721.20 726.52 757.76 859.48 1011.35 1088.61 1100.51 1103.96 1209.21 1256.86 1266.72 1339.49 1391.58 1413.83 1419.49 1432.98 1439.51 1520.50 1585.29 1705.27 1729.04 1850.11 1855.59 1887.79 1967.91 2053.86 2125.13 2166.68 2238.37 2253.83 2282.69 2418.00 4547.07 4585.72 4589.34 4596.86 4612.89 4627.53 4658.61 4717.06 Zero-point correction= 0.142058 (Hartree/Particle) Thermal correction to Energy= 0.151876 Thermal correction to Enthalpy= 0.152820 Thermal correction to Gibbs Free Energy= 0.105705 Sum of electronic and zero-point Energies= -858.049039 Sum of electronic and thermal Energies= -858.039221 Sum of electronic and thermal Enthalpies= -858.038277 Sum of electronic and thermal Free Energies= -858.085392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.304 36.871 99.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.435 Vibrational 93.526 30.910 27.461 Vibration 1 0.595 1.977 4.777 Vibration 2 0.597 1.973 4.427 Vibration 3 0.603 1.952 3.532 Vibration 4 0.623 1.886 2.499 Vibration 5 0.637 1.842 2.150 Vibration 6 0.690 1.680 1.437 Vibration 7 0.731 1.565 1.144 Vibration 8 0.754 1.502 1.019 Vibration 9 0.789 1.411 0.868 Vibration 10 0.827 1.318 0.739 Vibration 11 0.857 1.247 0.655 Vibration 12 0.860 1.239 0.646 Vibration 13 0.882 1.191 0.595 Vibration 14 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.239390D-48 -48.620895 -111.953747 Total V=0 0.526020D+17 16.721002 38.501531 Vib (Bot) 0.279579D-62 -62.553495 -144.034745 Vib (Bot) 1 0.405140D+01 0.607605 1.399063 Vib (Bot) 2 0.338883D+01 0.530050 1.220486 Vib (Bot) 3 0.213711D+01 0.329828 0.759457 Vib (Bot) 4 0.122822D+01 0.089278 0.205569 Vib (Bot) 5 0.100675D+01 0.002924 0.006732 Vib (Bot) 6 0.642689D+00 -0.191999 -0.442094 Vib (Bot) 7 0.517979D+00 -0.285688 -0.657820 Vib (Bot) 8 0.467806D+00 -0.329934 -0.759702 Vib (Bot) 9 0.408930D+00 -0.388351 -0.894210 Vib (Bot) 10 0.359499D+00 -0.444302 -1.023044 Vib (Bot) 11 0.327516D+00 -0.484768 -1.116218 Vib (Bot) 12 0.324045D+00 -0.489395 -1.126874 Vib (Bot) 13 0.304600D+00 -0.516270 -1.188756 Vib (Bot) 14 0.250637D+00 -0.600955 -1.383751 Vib (V=0) 0.614331D+03 2.788402 6.420534 Vib (V=0) 1 0.458214D+01 0.661068 1.522166 Vib (V=0) 2 0.392552D+01 0.593897 1.367499 Vib (V=0) 3 0.269483D+01 0.430531 0.991334 Vib (V=0) 4 0.182610D+01 0.261524 0.602181 Vib (V=0) 5 0.162408D+01 0.210607 0.484941 Vib (V=0) 6 0.131428D+01 0.118687 0.273288 Vib (V=0) 7 0.121993D+01 0.086336 0.198795 Vib (V=0) 8 0.118472D+01 0.073616 0.169507 Vib (V=0) 9 0.114593D+01 0.059158 0.136216 Vib (V=0) 10 0.111582D+01 0.047596 0.109593 Vib (V=0) 11 0.109772D+01 0.040491 0.093233 Vib (V=0) 12 0.109582D+01 0.039740 0.091506 Vib (V=0) 13 0.108548D+01 0.035620 0.082018 Vib (V=0) 14 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.100020D+07 6.000086 13.815709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008151 0.000004057 -0.000005815 2 6 -0.000003827 -0.000003150 -0.000009366 3 6 -0.000006187 -0.000002974 0.000005187 4 6 0.000001617 -0.000006439 0.000000660 5 6 0.000002395 0.000005110 -0.000000385 6 6 -0.000005086 0.000002436 0.000003899 7 6 -0.000010269 -0.000005154 0.000004530 8 6 -0.000000458 0.000003581 0.000004928 9 1 -0.000000023 -0.000000306 -0.000001160 10 1 -0.000000172 -0.000000246 -0.000000231 11 1 -0.000000349 -0.000000553 0.000000213 12 1 -0.000000289 -0.000000098 -0.000000025 13 1 0.000000586 0.000002301 0.000004515 14 1 0.000001465 0.000000207 -0.000000456 15 16 -0.000004560 0.000006048 -0.000011243 16 8 0.000020144 -0.000002914 -0.000007775 17 8 -0.000008934 -0.000002014 0.000014235 18 1 0.000004576 -0.000000049 -0.000001180 19 1 0.000001221 0.000000158 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020144 RMS 0.000005325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021617 RMS 0.000003116 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 --- -0.01218 0.00276 0.00393 0.00882 0.01151 Eigenvalues --- 0.01353 0.01455 0.01583 0.01727 0.01995 Eigenvalues --- 0.02053 0.02113 0.02281 0.02429 0.02653 Eigenvalues --- 0.02738 0.02767 0.03405 0.03556 0.04425 Eigenvalues --- 0.04782 0.08692 0.09608 0.11212 0.11401 Eigenvalues --- 0.11836 0.12529 0.12649 0.13362 0.14725 Eigenvalues --- 0.18740 0.19110 0.19728 0.26141 0.30738 Eigenvalues --- 0.31514 0.33362 0.34698 0.36100 0.36152 Eigenvalues --- 0.36241 0.36270 0.36362 0.36573 0.39121 Eigenvalues --- 0.41866 0.44780 0.50685 0.52527 0.57394 Eigenvalues --- 0.57700 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.53473 0.51826 0.29916 -0.26096 0.23749 D12 R20 R19 A29 D39 1 -0.22066 0.16928 0.15576 -0.10116 -0.09931 Angle between quadratic step and forces= 65.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75612 0.00000 0.00000 0.00002 0.00002 2.75613 R2 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 R3 2.61697 0.00000 0.00000 -0.00002 -0.00002 2.61695 R4 2.69795 0.00001 0.00000 0.00002 0.00002 2.69797 R5 2.65752 0.00000 0.00000 0.00001 0.00001 2.65752 R6 2.58933 0.00000 0.00000 -0.00001 -0.00001 2.58933 R7 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R8 2.69699 0.00001 0.00000 0.00002 0.00002 2.69701 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.57978 0.00000 0.00000 -0.00001 -0.00001 2.57977 R11 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R12 2.05343 0.00000 0.00000 0.00000 0.00000 2.05343 R13 2.04471 0.00000 0.00000 -0.00001 -0.00001 2.04470 R14 5.24238 0.00000 0.00000 -0.00001 -0.00001 5.24237 R15 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R16 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R17 4.37142 0.00000 0.00000 -0.00003 -0.00003 4.37139 R18 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R19 4.99890 0.00000 0.00000 -0.00016 -0.00016 4.99875 R20 4.74546 0.00000 0.00000 0.00000 0.00000 4.74546 R21 2.79022 0.00002 0.00000 0.00004 0.00004 2.79026 R22 2.78594 0.00002 0.00000 0.00003 0.00003 2.78597 A1 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 A2 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A3 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A4 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 A5 2.09275 0.00000 0.00000 -0.00002 -0.00002 2.09273 A6 2.11316 0.00000 0.00000 0.00001 0.00001 2.11317 A7 2.11813 0.00000 0.00000 0.00000 0.00000 2.11812 A8 2.06372 0.00000 0.00000 0.00000 0.00000 2.06371 A9 2.10101 0.00000 0.00000 0.00001 0.00001 2.10102 A10 2.10614 0.00000 0.00000 0.00000 0.00000 2.10615 A11 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A12 2.08333 0.00000 0.00000 -0.00001 -0.00001 2.08332 A13 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A14 2.08547 0.00000 0.00000 -0.00001 -0.00001 2.08546 A15 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A16 2.11671 0.00000 0.00000 0.00000 0.00000 2.11671 A17 2.06083 0.00000 0.00000 0.00000 0.00000 2.06082 A18 2.10545 0.00000 0.00000 0.00001 0.00001 2.10545 A19 2.15307 0.00000 0.00000 0.00001 0.00001 2.15308 A20 1.54192 0.00000 0.00000 0.00004 0.00004 1.54196 A21 2.09163 0.00000 0.00000 0.00005 0.00005 2.09168 A22 2.01460 0.00000 0.00000 -0.00004 -0.00004 2.01456 A23 2.13738 0.00000 0.00000 -0.00004 -0.00004 2.13734 A24 2.11136 0.00000 0.00000 0.00000 0.00000 2.11135 A25 1.72114 0.00000 0.00000 0.00005 0.00005 1.72119 A26 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 A27 1.98916 0.00000 0.00000 -0.00002 -0.00002 1.98914 A28 1.90963 0.00000 0.00000 -0.00004 -0.00004 1.90959 A29 1.18808 0.00000 0.00000 -0.00001 -0.00001 1.18807 A30 1.08772 0.00000 0.00000 0.00000 0.00000 1.08772 A31 2.11327 0.00000 0.00000 0.00007 0.00007 2.11334 A32 2.05991 0.00000 0.00000 -0.00008 -0.00008 2.05983 A33 1.12945 0.00000 0.00000 0.00001 0.00001 1.12945 A34 1.86927 0.00000 0.00000 0.00005 0.00005 1.86932 A35 1.91717 0.00000 0.00000 -0.00008 -0.00008 1.91710 A36 0.85902 0.00000 0.00000 0.00001 0.00001 0.85903 A37 1.73568 0.00000 0.00000 0.00006 0.00006 1.73574 A38 2.45888 0.00000 0.00000 -0.00008 -0.00008 2.45880 A39 1.54850 0.00000 0.00000 0.00006 0.00006 1.54856 A40 2.36202 0.00000 0.00000 -0.00007 -0.00007 2.36195 A41 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 D1 -0.02694 0.00000 0.00000 -0.00003 -0.00003 -0.02697 D2 -2.98169 0.00000 0.00000 0.00005 0.00005 -2.98164 D3 2.97819 0.00000 0.00000 -0.00006 -0.00006 2.97813 D4 0.02344 0.00000 0.00000 0.00001 0.00001 0.02346 D5 -0.02613 0.00000 0.00000 0.00003 0.00003 -0.02610 D6 3.13699 0.00000 0.00000 0.00003 0.00003 3.13702 D7 -3.03223 0.00000 0.00000 0.00007 0.00007 -3.03216 D8 0.13089 0.00000 0.00000 0.00007 0.00007 0.13095 D9 0.43985 0.00000 0.00000 -0.00005 -0.00005 0.43980 D10 -0.72822 0.00000 0.00000 0.00002 0.00002 -0.72820 D11 -2.94563 0.00000 0.00000 0.00002 0.00002 -2.94561 D12 -2.84102 0.00000 0.00000 -0.00008 -0.00008 -2.84110 D13 2.27410 0.00000 0.00000 -0.00002 -0.00002 2.27408 D14 0.05668 0.00000 0.00000 -0.00001 -0.00001 0.05667 D15 0.06384 0.00000 0.00000 0.00001 0.00001 0.06385 D16 -3.10530 0.00000 0.00000 0.00000 0.00000 -3.10530 D17 3.01630 0.00000 0.00000 -0.00007 -0.00007 3.01623 D18 -0.15284 0.00000 0.00000 -0.00008 -0.00008 -0.15292 D19 -0.70751 0.00000 0.00000 -0.00008 -0.00008 -0.70758 D20 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90155 D21 2.95646 0.00000 0.00000 -0.00004 -0.00004 2.95642 D22 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 D23 -2.04755 0.00000 0.00000 0.00005 0.00005 -2.04750 D24 0.00733 0.00000 0.00000 0.00004 0.00004 0.00737 D25 -0.04791 0.00000 0.00000 0.00001 0.00001 -0.04790 D26 3.10334 0.00000 0.00000 0.00000 0.00000 3.10334 D27 3.12182 0.00000 0.00000 0.00002 0.00002 3.12183 D28 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01011 D29 -0.00724 0.00000 0.00000 -0.00001 -0.00001 -0.00725 D30 -3.13247 0.00000 0.00000 -0.00001 -0.00001 -3.13249 D31 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D32 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D33 0.04406 0.00000 0.00000 -0.00001 -0.00001 0.04405 D34 -3.11960 0.00000 0.00000 -0.00001 -0.00001 -3.11961 D35 -3.11402 0.00000 0.00000 0.00000 0.00000 -3.11403 D36 0.00550 0.00000 0.00000 0.00000 0.00000 0.00549 D37 0.86157 0.00000 0.00000 -0.00003 -0.00003 0.86155 D38 1.34224 0.00000 0.00000 -0.00002 -0.00002 1.34222 D39 2.56019 0.00000 0.00000 0.00001 0.00001 2.56019 D40 -0.91090 0.00000 0.00000 0.00004 0.00004 -0.91086 D41 3.04086 0.00000 0.00000 0.00005 0.00005 3.04091 D42 -2.76166 0.00000 0.00000 0.00005 0.00005 -2.76160 D43 -1.54371 0.00000 0.00000 0.00008 0.00008 -1.54363 D44 1.26839 0.00000 0.00000 0.00012 0.00012 1.26851 D45 -0.86445 0.00000 0.00000 0.00002 0.00002 -0.86443 D46 -1.29606 0.00000 0.00000 0.00002 0.00002 -1.29604 D47 -2.91145 0.00000 0.00000 -0.00003 -0.00003 -2.91148 D48 1.11042 0.00000 0.00000 -0.00005 -0.00005 1.11037 D49 -3.03750 0.00000 0.00000 0.00001 0.00001 -3.03749 D50 2.81408 0.00000 0.00000 0.00000 0.00000 2.81408 D51 1.19869 0.00000 0.00000 -0.00005 -0.00005 1.19864 D52 -1.06263 0.00000 0.00000 -0.00006 -0.00006 -1.06269 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-2.827348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4405 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4277 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4063 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3702 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4272 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3652 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(7,13) 1.082 -DE/DX = 0.0 ! ! R14 R(7,15) 2.7741 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3133 -DE/DX = 0.0 ! ! R18 R(8,19) 1.088 -DE/DX = 0.0 ! ! R19 R(13,15) 2.6453 -DE/DX = 0.0 ! ! R20 R(14,15) 2.5112 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2341 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9903 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1245 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9058 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.2422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.3792 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6732 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9585 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.3661 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2122 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.4886 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.2925 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2786 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.0766 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.6332 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.3621 -DE/DX = 0.0 ! ! A20 A(1,7,15) 88.3455 -DE/DX = 0.0 ! ! A21 A(1,7,18) 119.8417 -DE/DX = 0.0 ! ! A22 A(13,7,18) 115.4281 -DE/DX = 0.0 ! ! A23 A(15,7,18) 122.4626 -DE/DX = 0.0 ! ! A24 A(2,8,14) 120.9718 -DE/DX = 0.0 ! ! A25 A(2,8,15) 98.6141 -DE/DX = 0.0 ! ! A26 A(2,8,19) 118.5859 -DE/DX = 0.0 ! ! A27 A(14,8,19) 113.9703 -DE/DX = 0.0 ! ! A28 A(15,8,19) 109.4138 -DE/DX = 0.0 ! ! A29 A(7,15,8) 68.0718 -DE/DX = 0.0 ! ! A30 A(7,15,14) 62.3218 -DE/DX = 0.0 ! ! A31 A(7,15,16) 121.0814 -DE/DX = 0.0 ! ! A32 A(7,15,17) 118.0241 -DE/DX = 0.0 ! ! A33 A(8,15,13) 64.7124 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1013 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.846 -DE/DX = 0.0 ! ! A36 A(13,15,14) 49.2181 -DE/DX = 0.0 ! ! A37 A(13,15,16) 99.4471 -DE/DX = 0.0 ! ! A38 A(13,15,17) 140.8832 -DE/DX = 0.0 ! ! A39 A(14,15,16) 88.7227 -DE/DX = 0.0 ! ! A40 A(14,15,17) 135.334 -DE/DX = 0.0 ! ! A41 A(16,15,17) 118.2155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5436 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.8382 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.6378 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.3432 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4973 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.736 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -173.734 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 7.4994 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 25.2016 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -41.724 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -168.7723 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -162.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 130.2961 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 3.2478 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 3.6576 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -177.9207 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 172.8212 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -8.7571 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -40.5371 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 51.6568 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 169.3925 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 150.4902 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -117.316 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) 0.4197 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -2.7448 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 177.8084 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.867 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.5799 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.415 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.4775 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.0351 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0274 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 2.5247 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -178.74 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.4204 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.315 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 49.3646 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 76.9046 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 146.6878 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -52.1907 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 174.2287 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -158.2313 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -88.4481 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 72.6735 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -49.5295 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -74.2588 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -166.8138 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 63.6223 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -174.0358 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 161.2349 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 68.6799 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:35:08 2018.