Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13068. 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 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 0.60863 -0.57394 -0.77509 C 0.69682 0.87938 -0.52506 C 1.89013 1.376 0.16879 C 2.87241 0.54421 0.57476 C 2.77201 -0.8898 0.3501 C 1.69915 -1.41641 -0.27796 C -0.52178 -1.11958 -1.29437 C -0.34891 1.69782 -0.78815 H 1.94942 2.45209 0.3327 H 3.76357 0.91199 1.08252 H 3.59027 -1.51334 0.70945 H 1.60821 -2.48927 -0.44927 H -1.23047 -0.59336 -1.92784 H -1.16549 1.48066 -1.4659 S -1.82521 -0.05386 0.41599 O -3.10457 0.09504 -0.18611 O -1.43032 -0.45892 1.71773 H -0.36744 2.73045 -0.46001 H -0.67642 -2.1925 -1.32864 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3584 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.467 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3537 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3497 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4776 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.5162 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4193 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6373 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6329 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2113 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.493 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0483 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0385 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.713 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.7135 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5712 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7139 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8303 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4555 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7366 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4662 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.797 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.674 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.7755 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5471 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.8308 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.0662 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.8779 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.5743 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 112.6046 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.6427 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 122.0373 calculate D2E/DX2 analytically ! ! A26 A(14,8,18) 111.5682 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 81.4867 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 66.1353 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 103.4977 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 112.0722 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 50.3819 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 80.6878 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 137.6212 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 81.6818 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 141.9081 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.9617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.7439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.8913 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.5833 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.948 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.0693 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.5841 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.8589 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 6.7945 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 26.8993 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -52.3478 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -169.3072 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -161.5558 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 119.1971 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 2.2378 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.3894 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.0644 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.2466 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.2997 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -21.3007 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) 169.4857 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 166.3256 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,18) -2.888 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.7686 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 179.456 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.8042 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0288 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.5069 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.3293 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -179.7082 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.4556 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9613 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.7233 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.2097 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1057 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 78.8545 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.2567 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -59.6728 calculate D2E/DX2 analytically ! ! D38 D(19,7,15,14) -156.2181 calculate D2E/DX2 analytically ! ! D39 D(19,7,15,16) -81.8159 calculate D2E/DX2 analytically ! ! D40 D(19,7,15,17) 65.2547 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 73.7242 calculate D2E/DX2 analytically ! ! D42 D(18,8,14,15) -116.098 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -94.1601 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -118.2181 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,16) 157.0182 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,17) 1.6754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608628 -0.573941 -0.775091 2 6 0 0.696816 0.879381 -0.525063 3 6 0 1.890133 1.375999 0.168793 4 6 0 2.872414 0.544213 0.574763 5 6 0 2.772012 -0.889802 0.350103 6 6 0 1.699147 -1.416411 -0.277964 7 6 0 -0.521779 -1.119575 -1.294367 8 6 0 -0.348906 1.697822 -0.788146 9 1 0 1.949424 2.452090 0.332698 10 1 0 3.763571 0.911985 1.082516 11 1 0 3.590269 -1.513339 0.709451 12 1 0 1.608212 -2.489265 -0.449273 13 1 0 -1.230470 -0.593359 -1.927838 14 1 0 -1.165491 1.480659 -1.465897 15 16 0 -1.825209 -0.053863 0.415992 16 8 0 -3.104569 0.095044 -0.186106 17 8 0 -1.430318 -0.458923 1.717725 18 1 0 -0.367438 2.730452 -0.460013 19 1 0 -0.676420 -2.192500 -1.328641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477307 0.000000 3 C 2.517030 1.466994 0.000000 4 C 2.863058 2.460728 1.349650 0.000000 5 C 2.458874 2.863977 2.438122 1.454975 0.000000 6 C 1.464965 2.517218 2.834364 2.438800 1.350120 7 C 1.358376 2.464270 3.766437 4.216916 3.688650 8 C 2.465350 1.353733 2.456135 3.683102 4.210883 9 H 3.490243 2.185908 1.090116 2.133190 3.441685 10 H 3.951246 3.462710 2.135408 1.089601 2.183130 11 H 3.460710 3.952367 3.395740 2.183341 1.089713 12 H 2.184901 3.490582 3.924506 3.442215 2.133475 13 H 2.170595 2.801994 4.244101 4.938698 4.614841 14 H 2.801088 2.171380 3.466988 4.620162 4.941748 15 S 2.759116 2.849059 3.988656 4.738203 4.673069 16 O 3.818675 3.896229 5.168544 6.041937 5.982612 17 O 3.222524 3.368361 4.097746 4.563567 4.440228 18 H 3.459912 2.136196 2.706763 4.043148 4.859905 19 H 2.139509 3.459475 4.643672 4.868960 4.050542 6 7 8 9 10 6 C 0.000000 7 C 2.460427 0.000000 8 C 3.762081 2.867729 0.000000 9 H 3.924391 4.637993 2.665996 0.000000 10 H 3.396201 5.304812 4.585781 2.495051 0.000000 11 H 2.135586 4.591217 5.298250 4.308009 2.459961 12 H 1.090244 2.669662 4.634312 5.014468 4.308184 13 H 3.461525 1.086477 2.706578 4.949395 6.022353 14 H 4.243860 2.684214 1.083198 3.725764 5.577943 15 S 3.841770 2.400000 2.588015 4.531511 5.710655 16 O 5.036727 3.061755 3.244230 5.600685 7.031937 17 O 3.833159 3.214748 3.478562 4.670648 5.409192 18 H 4.636851 3.942420 1.083669 2.464493 4.769848 19 H 2.711006 1.084554 3.941320 5.588141 5.930011 11 12 13 14 15 11 H 0.000000 12 H 2.494719 0.000000 13 H 5.571461 3.720044 0.000000 14 H 6.026061 4.948459 2.125832 0.000000 15 S 5.616368 4.297470 2.477561 2.516246 0.000000 16 O 6.943326 5.381284 2.649486 2.705146 1.421780 17 O 5.228260 4.248627 3.653511 3.737320 1.419338 18 H 5.919531 5.581107 3.734575 1.791835 3.262651 19 H 4.776998 2.465948 1.795344 3.708116 2.989520 16 17 18 19 16 O 0.000000 17 O 2.595105 0.000000 18 H 3.809500 4.005542 0.000000 19 H 3.526209 3.585247 5.008537 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 0.608628 -0.573941 -0.775091 2 6 0 0.696816 0.879381 -0.525063 3 6 0 1.890133 1.375999 0.168793 4 6 0 2.872414 0.544213 0.574763 5 6 0 2.772012 -0.889802 0.350103 6 6 0 1.699147 -1.416411 -0.277964 7 6 0 -0.521779 -1.119575 -1.294367 8 6 0 -0.348906 1.697822 -0.788146 9 1 0 1.949424 2.452090 0.332698 10 1 0 3.763571 0.911985 1.082516 11 1 0 3.590269 -1.513339 0.709451 12 1 0 1.608212 -2.489265 -0.449273 13 1 0 -1.230470 -0.593359 -1.927838 14 1 0 -1.165491 1.480659 -1.465897 15 16 0 -1.825209 -0.053863 0.415992 16 8 0 -3.104569 0.095044 -0.186106 17 8 0 -1.430318 -0.458923 1.717725 18 1 0 -0.367438 2.730452 -0.460013 19 1 0 -0.676420 -2.192500 -1.328641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119666 0.7001715 0.6554232 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6356106029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123753203269E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=4.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.15D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.98D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.11D-09 Max=5.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17697 -1.10706 -1.09664 -1.03127 -1.00070 Alpha occ. eigenvalues -- -0.91352 -0.85471 -0.78089 -0.73573 -0.72960 Alpha occ. eigenvalues -- -0.64133 -0.62091 -0.60395 -0.55397 -0.54770 Alpha occ. eigenvalues -- -0.54222 -0.53810 -0.53191 -0.51861 -0.50739 Alpha occ. eigenvalues -- -0.48452 -0.46484 -0.44094 -0.43222 -0.42961 Alpha occ. eigenvalues -- -0.41400 -0.40561 -0.33695 -0.32639 Alpha virt. eigenvalues -- -0.04959 -0.01273 0.02046 0.02709 0.03680 Alpha virt. eigenvalues -- 0.08160 0.10700 0.12728 0.13206 0.14341 Alpha virt. eigenvalues -- 0.15720 0.17305 0.17982 0.18499 0.19829 Alpha virt. eigenvalues -- 0.19861 0.20420 0.20486 0.20950 0.21379 Alpha virt. eigenvalues -- 0.21469 0.21514 0.22250 0.29878 0.30517 Alpha virt. eigenvalues -- 0.30986 0.31674 0.34793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923594 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128657 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.117973 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179833 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413986 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.382476 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844703 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842826 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.820367 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825857 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639538 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832702 Mulliken charges: 1 1 C 0.076406 2 C 0.051580 3 C -0.170950 4 C -0.128657 5 C -0.117973 6 C -0.179833 7 C -0.413986 8 C -0.382476 9 H 0.155297 10 H 0.150796 11 H 0.150272 12 H 0.157174 13 H 0.179633 14 H 0.174143 15 S 1.218339 16 O -0.639538 17 O -0.611126 18 H 0.163602 19 H 0.167298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076406 2 C 0.051580 3 C -0.015653 4 C 0.022139 5 C 0.032300 6 C -0.022659 7 C -0.067056 8 C -0.044731 15 S 1.218339 16 O -0.639538 17 O -0.611126 APT charges: 1 1 C 0.076406 2 C 0.051580 3 C -0.170950 4 C -0.128657 5 C -0.117973 6 C -0.179833 7 C -0.413986 8 C -0.382476 9 H 0.155297 10 H 0.150796 11 H 0.150272 12 H 0.157174 13 H 0.179633 14 H 0.174143 15 S 1.218339 16 O -0.639538 17 O -0.611126 18 H 0.163602 19 H 0.167298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076406 2 C 0.051580 3 C -0.015653 4 C 0.022139 5 C 0.032300 6 C -0.022659 7 C -0.067056 8 C -0.044731 15 S 1.218339 16 O -0.639538 17 O -0.611126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2889 Y= 0.6152 Z= -1.6702 Tot= 3.7397 N-N= 3.366356106029D+02 E-N=-6.014125567628D+02 KE=-3.431968370005D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.467 -9.201 77.707 36.775 -2.008 55.943 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 0.000012654 0.000000732 0.000021355 2 6 -0.000002972 -0.000009885 0.000000732 3 6 0.000008426 0.000001170 0.000004652 4 6 -0.000007126 -0.000000844 0.000001504 5 6 0.000002223 -0.000000237 -0.000002785 6 6 0.000002946 0.000006501 -0.000000635 7 6 0.006488393 -0.005340377 -0.008530562 8 6 0.004395563 0.005213596 -0.003576908 9 1 0.000000149 -0.000003094 -0.000002148 10 1 -0.000000705 -0.000001426 -0.000003950 11 1 -0.000002801 0.000002683 -0.000000481 12 1 0.000002132 -0.000000592 0.000001545 13 1 -0.000007663 0.000015366 -0.000014006 14 1 -0.000010151 0.000004859 -0.000000867 15 16 -0.010867731 0.000097889 0.012130852 16 8 0.000007566 -0.000004407 -0.000011625 17 8 -0.000005686 0.000000247 -0.000018314 18 1 -0.000006756 0.000002596 -0.000006662 19 1 -0.000008459 0.000015222 0.000008305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012130852 RMS 0.002865290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009754679 RMS 0.001568153 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00364 0.00350 0.00448 0.00661 0.00791 Eigenvalues --- 0.00870 0.01031 0.01263 0.01512 0.01605 Eigenvalues --- 0.01950 0.02067 0.02237 0.02275 0.02443 Eigenvalues --- 0.02705 0.02885 0.03009 0.03034 0.03774 Eigenvalues --- 0.03956 0.06788 0.07654 0.09216 0.10359 Eigenvalues --- 0.10404 0.10928 0.11070 0.11106 0.13755 Eigenvalues --- 0.14688 0.14784 0.16189 0.23396 0.24869 Eigenvalues --- 0.25962 0.26197 0.27145 0.27443 0.27634 Eigenvalues --- 0.27960 0.30810 0.38167 0.38714 0.41903 Eigenvalues --- 0.50333 0.53134 0.63185 0.65390 0.67153 Eigenvalues --- 0.71853 Eigenvectors required to have negative eigenvalues: R14 D9 D19 R19 D12 1 -0.42872 0.34075 -0.33111 -0.28761 0.24269 D21 D41 A27 R18 D10 1 -0.24169 0.23732 -0.19790 -0.18332 0.16857 RFO step: Lambda0=8.483805296D-03 Lambda=-3.12226165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.08979328 RMS(Int)= 0.00569849 Iteration 2 RMS(Cart)= 0.00571966 RMS(Int)= 0.00227457 Iteration 3 RMS(Cart)= 0.00004235 RMS(Int)= 0.00227436 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00227436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79171 0.00183 0.00000 -0.01731 -0.01784 2.77387 R2 2.76838 -0.00003 0.00000 -0.00802 -0.00833 2.76006 R3 2.56696 0.00112 0.00000 0.01766 0.01766 2.58462 R4 2.77222 -0.00005 0.00000 -0.00798 -0.00827 2.76394 R5 2.55818 0.00087 0.00000 0.01806 0.01819 2.57637 R6 2.55047 0.00003 0.00000 0.00452 0.00486 2.55533 R7 2.06002 0.00000 0.00000 -0.00014 -0.00014 2.05988 R8 2.74950 0.00009 0.00000 -0.00662 -0.00599 2.74352 R9 2.05905 0.00000 0.00000 0.00011 0.00011 2.05916 R10 2.55136 0.00006 0.00000 0.00453 0.00485 2.55621 R11 2.05926 0.00000 0.00000 -0.00029 -0.00029 2.05897 R12 2.06026 0.00000 0.00000 -0.00043 -0.00043 2.05983 R13 2.05314 -0.00029 0.00000 -0.00064 -0.00012 2.05303 R14 4.53534 0.00975 0.00000 -0.10250 -0.10375 4.43159 R15 2.04951 -0.00001 0.00000 0.00115 0.00115 2.05066 R16 2.04695 0.00147 0.00000 -0.00180 -0.00155 2.04539 R17 2.04784 0.00000 0.00000 0.00054 0.00054 2.04838 R18 4.68191 0.00175 0.00000 -0.06911 -0.06788 4.61403 R19 4.75502 0.00561 0.00000 -0.08425 -0.08473 4.67028 R20 2.68677 0.00000 0.00000 0.00536 0.00536 2.69214 R21 2.68216 -0.00002 0.00000 0.00731 0.00731 2.68947 A1 2.05316 -0.00026 0.00000 0.00375 0.00413 2.05729 A2 2.10544 0.00047 0.00000 -0.00990 -0.01438 2.09106 A3 2.11554 -0.00010 0.00000 -0.00060 0.00223 2.11777 A4 2.05064 -0.00012 0.00000 0.00367 0.00385 2.05449 A5 2.11269 0.00034 0.00000 -0.01043 -0.01487 2.09782 A6 2.11252 -0.00017 0.00000 0.00071 0.00374 2.11626 A7 2.12429 0.00000 0.00000 -0.00214 -0.00295 2.12135 A8 2.03704 0.00000 0.00000 0.00336 0.00374 2.04077 A9 2.12182 0.00000 0.00000 -0.00128 -0.00090 2.12092 A10 2.10685 0.00016 0.00000 -0.00095 -0.00082 2.10604 A11 2.12634 -0.00008 0.00000 -0.00206 -0.00213 2.12421 A12 2.04998 -0.00008 0.00000 0.00302 0.00295 2.05294 A13 2.10725 0.00018 0.00000 -0.00174 -0.00162 2.10563 A14 2.05017 -0.00009 0.00000 0.00306 0.00300 2.05317 A15 2.12576 -0.00009 0.00000 -0.00131 -0.00137 2.12439 A16 2.12361 0.00004 0.00000 -0.00161 -0.00243 2.12118 A17 2.03812 -0.00002 0.00000 0.00327 0.00366 2.04178 A18 2.12140 -0.00003 0.00000 -0.00173 -0.00132 2.12007 A19 2.17871 0.00009 0.00000 -0.00660 -0.00822 2.17049 A20 1.57195 0.00399 0.00000 0.05712 0.05486 1.62681 A21 2.12717 0.00023 0.00000 -0.01173 -0.01088 2.11629 A22 1.94734 -0.00016 0.00000 0.00009 -0.00159 1.94575 A23 1.96532 -0.00169 0.00000 -0.00631 -0.00563 1.95969 A24 2.19288 -0.00230 0.00000 -0.00831 -0.01407 2.17881 A25 2.12995 0.00112 0.00000 -0.00878 -0.00756 2.12240 A26 1.94723 0.00133 0.00000 0.00336 0.00425 1.95148 A27 1.42221 0.00624 0.00000 -0.10904 -0.11244 1.30977 A28 1.15428 -0.00230 0.00000 0.03698 0.03778 1.19206 A29 1.80638 0.00026 0.00000 0.09547 0.09362 1.89999 A30 1.95603 0.00042 0.00000 0.04236 0.04522 2.00125 A31 0.87933 -0.00089 0.00000 0.03999 0.04201 0.92134 A32 1.40827 0.00037 0.00000 0.09201 0.08937 1.49764 A33 2.40194 -0.00015 0.00000 0.05557 0.05535 2.45730 A34 1.42562 0.00158 0.00000 0.07922 0.07523 1.50085 A35 2.47676 -0.00103 0.00000 -0.11740 -0.12380 2.35296 A36 2.30317 -0.00006 0.00000 -0.04815 -0.06026 2.24291 D1 0.03044 0.00007 0.00000 -0.04410 -0.04432 -0.01389 D2 -2.98262 -0.00034 0.00000 0.00862 0.00774 -2.97488 D3 3.02960 0.00089 0.00000 -0.09688 -0.09663 2.93297 D4 0.01655 0.00047 0.00000 -0.04416 -0.04457 -0.02802 D5 -0.03612 0.00016 0.00000 0.02651 0.02641 -0.00970 D6 3.11688 0.00023 0.00000 0.03340 0.03326 -3.13304 D7 -3.03441 -0.00072 0.00000 0.08041 0.08099 -2.95342 D8 0.11859 -0.00064 0.00000 0.08729 0.08784 0.20643 D9 0.46948 -0.00191 0.00000 0.18268 0.18108 0.65056 D10 -0.91364 -0.00038 0.00000 0.12676 0.12647 -0.78718 D11 -2.95497 -0.00118 0.00000 0.09829 0.09832 -2.85664 D12 -2.81968 -0.00107 0.00000 0.12832 0.12701 -2.69267 D13 2.08038 0.00045 0.00000 0.07239 0.07239 2.15277 D14 0.03906 -0.00034 0.00000 0.04392 0.04425 0.08330 D15 -0.00680 -0.00024 0.00000 0.03518 0.03544 0.02864 D16 3.12526 -0.00016 0.00000 0.02669 0.02690 -3.13102 D17 3.00627 0.00021 0.00000 -0.01840 -0.01865 2.98762 D18 -0.14486 0.00029 0.00000 -0.02688 -0.02719 -0.17205 D19 -0.37177 0.00201 0.00000 -0.20034 -0.19978 -0.57155 D20 2.95808 0.00085 0.00000 -0.10308 -0.10337 2.85471 D21 2.90293 0.00158 0.00000 -0.14593 -0.14579 2.75714 D22 -0.05041 0.00042 0.00000 -0.04866 -0.04937 -0.09978 D23 -0.01341 0.00019 0.00000 -0.00609 -0.00621 -0.01963 D24 3.13210 0.00009 0.00000 -0.00873 -0.00876 3.12334 D25 3.13817 0.00011 0.00000 0.00278 0.00269 3.14087 D26 0.00050 0.00001 0.00000 0.00014 0.00015 0.00065 D27 0.00885 0.00005 0.00000 -0.01400 -0.01400 -0.00516 D28 -3.12989 -0.00012 0.00000 -0.01593 -0.01579 3.13751 D29 -3.13650 0.00014 0.00000 -0.01149 -0.01157 3.13512 D30 0.00795 -0.00003 0.00000 -0.01341 -0.01335 -0.00540 D31 0.01678 -0.00021 0.00000 0.00283 0.00305 0.01982 D32 -3.13676 -0.00029 0.00000 -0.00435 -0.00408 -3.14084 D33 -3.12780 -0.00003 0.00000 0.00485 0.00491 -3.12289 D34 0.00185 -0.00011 0.00000 -0.00233 -0.00221 -0.00037 D35 1.37627 -0.00282 0.00000 -0.04627 -0.04869 1.32758 D36 2.67483 -0.00199 0.00000 0.00878 0.00640 2.68123 D37 -1.04149 -0.00134 0.00000 0.08751 0.08806 -0.95343 D38 -2.72652 -0.00103 0.00000 -0.03221 -0.03394 -2.76046 D39 -1.42796 -0.00020 0.00000 0.02283 0.02115 -1.40681 D40 1.13891 0.00045 0.00000 0.10156 0.10280 1.24171 D41 1.28673 0.00011 0.00000 0.17552 0.17376 1.46048 D42 -2.02629 0.00119 0.00000 0.08596 0.08461 -1.94168 D43 -1.64340 0.00176 0.00000 -0.02857 -0.02259 -1.66599 D44 -2.06329 0.00083 0.00000 -0.03271 -0.02770 -2.09100 D45 2.74049 0.00158 0.00000 -0.08470 -0.08029 2.66020 D46 0.02924 -0.00008 0.00000 0.12402 0.11557 0.14481 Item Value Threshold Converged? Maximum Force 0.009755 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.553667 0.001800 NO RMS Displacement 0.090969 0.001200 NO Predicted change in Energy= 3.490138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636033 -0.593257 -0.791293 2 6 0 0.701070 0.847734 -0.519355 3 6 0 1.866924 1.351027 0.206402 4 6 0 2.871289 0.529984 0.588030 5 6 0 2.811341 -0.893228 0.307645 6 6 0 1.746688 -1.425014 -0.335376 7 6 0 -0.529989 -1.148162 -1.241993 8 6 0 -0.386520 1.638061 -0.745799 9 1 0 1.897215 2.421399 0.410307 10 1 0 3.748882 0.904790 1.114058 11 1 0 3.649403 -1.508370 0.633822 12 1 0 1.687346 -2.491608 -0.552152 13 1 0 -1.209402 -0.665663 -1.939050 14 1 0 -1.114549 1.477945 -1.530576 15 16 0 -1.839417 0.010259 0.320996 16 8 0 -3.154600 0.164750 -0.204322 17 8 0 -1.441465 -0.165935 1.676026 18 1 0 -0.464969 2.631928 -0.320319 19 1 0 -0.695253 -2.219973 -1.203408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467867 0.000000 3 C 2.508133 1.462616 0.000000 4 C 2.856671 2.457054 1.352220 0.000000 5 C 2.455527 2.857993 2.436977 1.451807 0.000000 6 C 1.460559 2.508495 2.830969 2.437094 1.352686 7 C 1.367720 2.453836 3.753530 4.211158 3.691999 8 C 2.454885 1.363358 2.463146 3.690563 4.212302 9 H 3.481748 2.184366 1.090041 2.134913 3.439901 10 H 3.945166 3.458389 2.136524 1.089658 2.182236 11 H 3.456701 3.946354 3.396479 2.182303 1.089558 12 H 2.183159 3.482100 3.920905 3.439732 2.134815 13 H 2.174447 2.820604 4.258378 4.946488 4.611486 14 H 2.810863 2.171683 3.452881 4.612377 4.941066 15 S 2.780157 2.803860 3.943064 4.746806 4.737723 16 O 3.909988 3.928347 5.176066 6.088724 6.080616 17 O 3.253654 3.230740 3.925100 4.501987 4.526343 18 H 3.440326 2.140704 2.712171 4.046466 4.853378 19 H 2.142047 3.439255 4.615665 4.846827 4.042244 6 7 8 9 10 6 C 0.000000 7 C 2.466142 0.000000 8 C 3.755189 2.833695 0.000000 9 H 3.920917 4.622032 2.676872 0.000000 10 H 3.396709 5.298521 4.593290 2.494803 0.000000 11 H 2.136965 4.595187 5.300194 4.308504 2.462492 12 H 1.090016 2.682779 4.625212 5.010789 4.308330 13 H 3.447731 1.086414 2.721787 4.969959 6.030951 14 H 4.247628 2.705814 1.082376 3.705112 5.565569 15 S 3.918032 2.345097 2.428724 4.447919 5.714737 16 O 5.154333 3.112730 3.182155 5.566962 7.067097 17 O 3.974335 3.210981 3.198835 4.409436 5.329349 18 H 4.620653 3.891374 1.083956 2.481542 4.774619 19 H 2.710814 1.085164 3.897325 5.555834 5.906364 11 12 13 14 15 11 H 0.000000 12 H 2.494585 0.000000 13 H 5.562176 3.694416 0.000000 14 H 6.024776 4.956337 2.184239 0.000000 15 S 5.703616 4.411324 2.441639 2.471408 0.000000 16 O 7.056648 5.533685 2.735446 2.765003 1.424617 17 O 5.367053 4.490322 3.656824 3.618220 1.423206 18 H 5.914433 5.562089 3.748143 1.793977 3.028786 19 H 4.770516 2.484894 1.794826 3.735966 2.933744 16 17 18 19 16 O 0.000000 17 O 2.565131 0.000000 18 H 3.651649 3.573091 0.000000 19 H 3.568398 3.614837 4.936985 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 0.658228 -0.738853 -0.644062 2 6 0 0.669847 0.728854 -0.662391 3 6 0 1.820883 1.407433 -0.067504 4 6 0 2.858898 0.714837 0.453394 5 6 0 2.851618 -0.736938 0.459863 6 6 0 1.803418 -1.423427 -0.049814 7 6 0 -0.488935 -1.413685 -0.959143 8 6 0 -0.448988 1.418989 -1.023872 9 1 0 1.811523 2.497374 -0.078979 10 1 0 3.725341 1.217665 0.882107 11 1 0 3.715126 -1.244797 0.888314 12 1 0 1.783509 -2.513260 -0.051267 13 1 0 -1.191590 -1.103257 -1.727391 14 1 0 -1.176171 1.080802 -1.750764 15 16 0 -1.830208 -0.017638 0.364305 16 8 0 -3.154250 -0.017653 -0.161476 17 8 0 -1.415654 0.091736 1.721398 18 1 0 -0.562406 2.473798 -0.801443 19 1 0 -0.612576 -2.462042 -0.707662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063746 0.6960922 0.6489022 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3557491507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993909 0.109514 -0.001280 -0.012282 Ang= 12.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.439364007241E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002695674 0.002666643 0.003220544 2 6 0.003506185 -0.004119027 0.001400702 3 6 -0.001069791 -0.000046399 -0.001178271 4 6 0.000469172 -0.001441050 -0.000104351 5 6 0.000606924 0.001240056 0.000312350 6 6 -0.001020672 0.000379814 -0.000479597 7 6 -0.000467080 -0.004112419 -0.005348563 8 6 -0.002842358 0.003707126 -0.000938951 9 1 -0.000099898 -0.000044705 0.000070393 10 1 -0.000045299 -0.000048696 0.000051702 11 1 -0.000046979 0.000046276 0.000036138 12 1 -0.000101155 0.000024074 0.000114098 13 1 0.000124351 0.000182647 -0.000649955 14 1 -0.000282542 0.000394612 -0.001532460 15 16 -0.002353394 0.002714125 0.006856388 16 8 -0.000016010 -0.000469373 -0.001435935 17 8 0.000202105 -0.001417919 0.000508993 18 1 0.000483934 0.000422815 -0.000645814 19 1 0.000256833 -0.000078600 -0.000257409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006856388 RMS 0.001879059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399722 RMS 0.000828733 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01341 0.00399 0.00529 0.00667 0.00802 Eigenvalues --- 0.00911 0.01035 0.01270 0.01512 0.01604 Eigenvalues --- 0.01964 0.02065 0.02237 0.02289 0.02498 Eigenvalues --- 0.02719 0.02914 0.03007 0.03034 0.03764 Eigenvalues --- 0.03953 0.06863 0.07645 0.09191 0.10342 Eigenvalues --- 0.10404 0.10927 0.11069 0.11105 0.13677 Eigenvalues --- 0.14687 0.14776 0.16147 0.23361 0.24835 Eigenvalues --- 0.25959 0.26192 0.27141 0.27437 0.27617 Eigenvalues --- 0.27960 0.30774 0.38130 0.38695 0.41893 Eigenvalues --- 0.50333 0.53130 0.63084 0.65381 0.67088 Eigenvalues --- 0.71843 Eigenvectors required to have negative eigenvalues: R14 D19 D9 D21 R19 1 0.44557 0.35760 -0.33638 0.27337 0.26909 A27 D12 D41 D10 R18 1 0.25641 -0.24979 -0.24629 -0.15584 0.13924 RFO step: Lambda0=1.140943901D-03 Lambda=-8.83278277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04157309 RMS(Int)= 0.00211396 Iteration 2 RMS(Cart)= 0.00200283 RMS(Int)= 0.00090142 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00090141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77387 -0.00136 0.00000 -0.02179 -0.02226 2.75161 R2 2.76006 -0.00083 0.00000 -0.00999 -0.01015 2.74990 R3 2.58462 0.00314 0.00000 0.02044 0.02057 2.60519 R4 2.76394 -0.00107 0.00000 -0.01162 -0.01178 2.75216 R5 2.57637 0.00440 0.00000 0.02222 0.02198 2.59836 R6 2.55533 0.00058 0.00000 0.00629 0.00647 2.56179 R7 2.05988 -0.00003 0.00000 -0.00022 -0.00022 2.05966 R8 2.74352 -0.00129 0.00000 -0.00806 -0.00772 2.73579 R9 2.05916 -0.00003 0.00000 -0.00002 -0.00002 2.05914 R10 2.55621 0.00042 0.00000 0.00587 0.00604 2.56225 R11 2.05897 -0.00005 0.00000 -0.00011 -0.00011 2.05886 R12 2.05983 -0.00004 0.00000 -0.00023 -0.00023 2.05960 R13 2.05303 -0.00017 0.00000 0.00091 0.00148 2.05450 R14 4.43159 0.00317 0.00000 -0.07088 -0.07112 4.36047 R15 2.05066 0.00003 0.00000 -0.00013 -0.00013 2.05053 R16 2.04539 0.00024 0.00000 0.00206 0.00226 2.04766 R17 2.04838 0.00010 0.00000 0.00107 0.00107 2.04945 R18 4.61403 0.00178 0.00000 0.02490 0.02540 4.63943 R19 4.67028 0.00236 0.00000 0.01113 0.01065 4.68094 R20 2.69214 0.00049 0.00000 0.00828 0.00828 2.70042 R21 2.68947 0.00072 0.00000 0.00781 0.00781 2.69728 A1 2.05729 0.00018 0.00000 0.00498 0.00525 2.06254 A2 2.09106 0.00006 0.00000 -0.01303 -0.01472 2.07634 A3 2.11777 -0.00014 0.00000 0.00557 0.00690 2.12467 A4 2.05449 0.00005 0.00000 0.00474 0.00490 2.05939 A5 2.09782 0.00025 0.00000 -0.01541 -0.01767 2.08015 A6 2.11626 -0.00024 0.00000 0.00639 0.00822 2.12448 A7 2.12135 0.00012 0.00000 -0.00371 -0.00416 2.11719 A8 2.04077 -0.00011 0.00000 0.00478 0.00500 2.04577 A9 2.12092 -0.00001 0.00000 -0.00112 -0.00090 2.12002 A10 2.10604 -0.00017 0.00000 -0.00114 -0.00108 2.10496 A11 2.12421 0.00011 0.00000 -0.00222 -0.00225 2.12196 A12 2.05294 0.00005 0.00000 0.00335 0.00333 2.05627 A13 2.10563 -0.00024 0.00000 -0.00154 -0.00149 2.10413 A14 2.05317 0.00009 0.00000 0.00345 0.00343 2.05659 A15 2.12439 0.00015 0.00000 -0.00191 -0.00193 2.12246 A16 2.12118 0.00007 0.00000 -0.00384 -0.00429 2.11689 A17 2.04178 -0.00007 0.00000 0.00400 0.00421 2.04599 A18 2.12007 0.00001 0.00000 -0.00023 -0.00001 2.12006 A19 2.17049 -0.00034 0.00000 -0.00884 -0.00971 2.16078 A20 1.62681 -0.00022 0.00000 -0.00525 -0.00588 1.62093 A21 2.11629 0.00022 0.00000 -0.00515 -0.00475 2.11154 A22 1.94575 0.00029 0.00000 -0.00205 -0.00274 1.94301 A23 1.95969 0.00014 0.00000 0.00865 0.00838 1.96807 A24 2.17881 -0.00029 0.00000 -0.01339 -0.01725 2.16156 A25 2.12240 0.00013 0.00000 -0.00992 -0.00998 2.11242 A26 1.95148 0.00017 0.00000 0.00093 0.00053 1.95202 A27 1.30977 0.00053 0.00000 -0.12517 -0.12651 1.18325 A28 1.19206 -0.00021 0.00000 0.01524 0.01509 1.20715 A29 1.89999 -0.00124 0.00000 -0.02376 -0.02478 1.87521 A30 2.00125 -0.00023 0.00000 -0.02308 -0.02367 1.97758 A31 0.92134 -0.00026 0.00000 0.01063 0.01090 0.93223 A32 1.49764 -0.00091 0.00000 -0.02125 -0.02205 1.47559 A33 2.45730 -0.00048 0.00000 -0.02124 -0.02474 2.43255 A34 1.50085 -0.00061 0.00000 -0.01125 -0.01165 1.48920 A35 2.35296 0.00111 0.00000 0.08259 0.08199 2.43496 A36 2.24291 0.00070 0.00000 -0.01512 -0.01937 2.22354 D1 -0.01389 0.00013 0.00000 -0.02792 -0.02822 -0.04210 D2 -2.97488 -0.00025 0.00000 -0.00246 -0.00338 -2.97826 D3 2.93297 0.00067 0.00000 -0.04128 -0.04132 2.89165 D4 -0.02802 0.00028 0.00000 -0.01583 -0.01648 -0.04451 D5 -0.00970 0.00002 0.00000 0.01353 0.01358 0.00388 D6 -3.13304 0.00004 0.00000 0.01838 0.01838 -3.11466 D7 -2.95342 -0.00055 0.00000 0.02929 0.02960 -2.92382 D8 0.20643 -0.00052 0.00000 0.03415 0.03440 0.24083 D9 0.65056 -0.00127 0.00000 0.10265 0.10185 0.75241 D10 -0.78718 -0.00050 0.00000 0.05114 0.05031 -0.73686 D11 -2.85664 -0.00061 0.00000 0.04628 0.04606 -2.81059 D12 -2.69267 -0.00068 0.00000 0.08864 0.08795 -2.60472 D13 2.15277 0.00009 0.00000 0.03713 0.03642 2.18919 D14 0.08330 -0.00002 0.00000 0.03227 0.03217 0.11547 D15 0.02864 -0.00021 0.00000 0.02475 0.02496 0.05360 D16 -3.13102 -0.00010 0.00000 0.02141 0.02155 -3.10947 D17 2.98762 0.00023 0.00000 -0.00336 -0.00337 2.98425 D18 -0.17205 0.00034 0.00000 -0.00670 -0.00678 -0.17882 D19 -0.57155 0.00083 0.00000 -0.15211 -0.15183 -0.72337 D20 2.85471 0.00073 0.00000 -0.04993 -0.05018 2.80454 D21 2.75714 0.00040 0.00000 -0.12546 -0.12554 2.63160 D22 -0.09978 0.00030 0.00000 -0.02327 -0.02389 -0.12367 D23 -0.01963 0.00013 0.00000 -0.00592 -0.00594 -0.02557 D24 3.12334 0.00013 0.00000 -0.00440 -0.00442 3.11891 D25 3.14087 0.00002 0.00000 -0.00248 -0.00245 3.13842 D26 0.00065 0.00001 0.00000 -0.00096 -0.00093 -0.00028 D27 -0.00516 0.00003 0.00000 -0.00979 -0.00982 -0.01498 D28 3.13751 -0.00002 0.00000 -0.00951 -0.00947 3.12804 D29 3.13512 0.00003 0.00000 -0.01125 -0.01128 3.12383 D30 -0.00540 -0.00002 0.00000 -0.01097 -0.01093 -0.01633 D31 0.01982 -0.00011 0.00000 0.00554 0.00562 0.02545 D32 -3.14084 -0.00013 0.00000 0.00050 0.00066 -3.14018 D33 -3.12289 -0.00005 0.00000 0.00525 0.00526 -3.11763 D34 -0.00037 -0.00008 0.00000 0.00022 0.00030 -0.00007 D35 1.32758 0.00022 0.00000 -0.00200 -0.00281 1.32477 D36 2.68123 0.00002 0.00000 0.00306 0.00175 2.68298 D37 -0.95343 -0.00098 0.00000 -0.10053 -0.09945 -1.05288 D38 -2.76046 0.00041 0.00000 -0.00759 -0.00842 -2.76888 D39 -1.40681 0.00021 0.00000 -0.00252 -0.00386 -1.41067 D40 1.24171 -0.00080 0.00000 -0.10612 -0.10505 1.13666 D41 1.46048 -0.00073 0.00000 0.11613 0.11510 1.57558 D42 -1.94168 -0.00064 0.00000 0.02129 0.02042 -1.92126 D43 -1.66599 -0.00011 0.00000 -0.04411 -0.04359 -1.70958 D44 -2.09100 0.00025 0.00000 -0.03808 -0.03736 -2.12836 D45 2.66020 0.00093 0.00000 -0.01947 -0.01806 2.64213 D46 0.14481 -0.00081 0.00000 -0.07653 -0.07588 0.06893 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.148072 0.001800 NO RMS Displacement 0.042295 0.001200 NO Predicted change in Energy= 1.423484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639368 -0.597870 -0.784819 2 6 0 0.698373 0.831936 -0.515799 3 6 0 1.847006 1.342281 0.219888 4 6 0 2.864702 0.527147 0.590861 5 6 0 2.821979 -0.888511 0.290895 6 6 0 1.755032 -1.425272 -0.350925 7 6 0 -0.552099 -1.149528 -1.205099 8 6 0 -0.418449 1.602614 -0.737981 9 1 0 1.863217 2.409409 0.441037 10 1 0 3.735895 0.908052 1.123089 11 1 0 3.669987 -1.499498 0.598454 12 1 0 1.706728 -2.489077 -0.582986 13 1 0 -1.200738 -0.693481 -1.948928 14 1 0 -1.067078 1.491290 -1.598804 15 16 0 -1.788441 0.080926 0.305472 16 8 0 -3.102955 0.227451 -0.235475 17 8 0 -1.433543 -0.172022 1.664649 18 1 0 -0.526328 2.577319 -0.274836 19 1 0 -0.732633 -2.216501 -1.125052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456090 0.000000 3 C 2.496399 1.456381 0.000000 4 C 2.847854 2.451647 1.355643 0.000000 5 C 2.450596 2.849630 2.435578 1.447720 0.000000 6 C 1.455185 2.497739 2.827301 2.435215 1.355884 7 C 1.378606 2.442339 3.741043 4.208473 3.700071 8 C 2.441986 1.374991 2.473373 3.701558 4.214814 9 H 3.470483 2.181929 1.089923 2.137365 3.437738 10 H 3.936546 3.452287 2.138277 1.089648 2.180694 11 H 3.451236 3.937973 3.397392 2.180787 1.089502 12 H 2.180977 3.471372 3.917089 3.437504 2.137584 13 H 2.179514 2.826195 4.258736 4.946541 4.608372 14 H 2.817644 2.173584 3.438275 4.602511 4.935501 15 S 2.746589 2.724472 3.849002 4.683193 4.711262 16 O 3.871422 3.859285 5.094341 6.032046 6.052047 17 O 3.237004 3.210506 3.891330 4.485172 4.528799 18 H 3.420636 2.145767 2.720806 4.056072 4.852132 19 H 2.148979 3.422271 4.596556 4.838676 4.050151 6 7 8 9 10 6 C 0.000000 7 C 2.475581 0.000000 8 C 3.747255 2.794700 0.000000 9 H 3.917101 4.605383 2.692025 0.000000 10 H 3.397195 5.295374 4.604842 2.495234 0.000000 11 H 2.138663 4.604485 5.303250 4.309147 2.464931 12 H 1.089894 2.698836 4.613278 5.006823 4.309141 13 H 3.438853 1.087195 2.711166 4.972693 6.030966 14 H 4.245920 2.719215 1.083573 3.686533 5.551344 15 S 3.905853 2.307463 2.298087 4.332991 5.645434 16 O 5.132724 3.056650 3.057802 5.466395 7.005625 17 O 3.974944 3.157200 3.154739 4.362297 5.308760 18 H 4.607724 3.841282 1.084524 2.500118 4.786146 19 H 2.722828 1.085094 3.851515 5.530833 5.897856 11 12 13 14 15 11 H 0.000000 12 H 2.495887 0.000000 13 H 5.555428 3.680126 0.000000 14 H 6.017685 4.956734 2.216681 0.000000 15 S 5.690168 4.428373 2.455081 2.477046 0.000000 16 O 7.039213 5.534740 2.720748 2.756946 1.429000 17 O 5.380054 4.503544 3.658422 3.681172 1.427339 18 H 5.915414 5.545256 3.735712 1.795763 2.856862 19 H 4.782010 2.513686 1.793734 3.752866 2.905047 16 17 18 19 16 O 0.000000 17 O 2.560661 0.000000 18 H 3.487468 3.484755 0.000000 19 H 3.518903 3.528965 4.873001 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 0.659621 -0.756917 -0.619512 2 6 0 0.641310 0.698187 -0.669879 3 6 0 1.768267 1.416468 -0.091014 4 6 0 2.834683 0.756602 0.423867 5 6 0 2.868075 -0.690636 0.440563 6 6 0 1.825299 -1.409849 -0.042938 7 6 0 -0.503930 -1.448680 -0.880602 8 6 0 -0.519752 1.342112 -1.027503 9 1 0 1.727068 2.505479 -0.108059 10 1 0 3.689469 1.289740 0.839122 11 1 0 3.752819 -1.174336 0.853211 12 1 0 1.834139 -2.499687 -0.036487 13 1 0 -1.186228 -1.200985 -1.689991 14 1 0 -1.171524 1.011380 -1.827466 15 16 0 -1.789090 0.016125 0.355155 16 8 0 -3.116260 -0.028186 -0.172760 17 8 0 -1.403983 0.085609 1.727803 18 1 0 -0.676684 2.387532 -0.785303 19 1 0 -0.623121 -2.480226 -0.565742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0420212 0.7084686 0.6593664 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6335401873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011804 -0.002771 -0.004943 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.303648153357E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010063700 0.006676329 0.005399331 2 6 0.013972652 -0.010805857 0.002739597 3 6 -0.003890140 0.000454282 -0.003581248 4 6 0.001847140 -0.004527891 -0.000016361 5 6 0.001943207 0.004105580 0.001398868 6 6 -0.003580851 0.000901674 -0.002479369 7 6 -0.013905753 0.000479830 0.003372748 8 6 -0.017065157 0.001118131 0.007201361 9 1 -0.000011828 -0.000135595 0.000006634 10 1 -0.000138050 -0.000090237 -0.000005799 11 1 -0.000131711 0.000042251 0.000136235 12 1 -0.000183479 0.000061406 0.000346678 13 1 0.001054238 -0.000484696 -0.001635626 14 1 0.000071996 0.000693091 -0.002779206 15 16 0.008207902 -0.000464701 -0.008708858 16 8 0.001280396 -0.000038708 0.001447898 17 8 -0.001082870 0.000643627 -0.001644782 18 1 0.001015757 0.001290695 -0.001104701 19 1 0.000532849 0.000080789 -0.000093402 ------------------------------------------------------------------- Cartesian Forces: Max 0.017065157 RMS 0.004787438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012663962 RMS 0.002224907 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05690 0.00514 0.00628 0.00727 0.00805 Eigenvalues --- 0.00912 0.01033 0.01503 0.01560 0.01923 Eigenvalues --- 0.02050 0.02080 0.02236 0.02309 0.02613 Eigenvalues --- 0.02777 0.02886 0.03019 0.03039 0.03781 Eigenvalues --- 0.03951 0.06882 0.07647 0.09080 0.10293 Eigenvalues --- 0.10402 0.10927 0.11069 0.11102 0.13562 Eigenvalues --- 0.14686 0.14765 0.16101 0.23277 0.24777 Eigenvalues --- 0.25952 0.26185 0.27124 0.27424 0.27593 Eigenvalues --- 0.27959 0.30682 0.37793 0.38668 0.41861 Eigenvalues --- 0.50333 0.53108 0.62889 0.65369 0.66636 Eigenvalues --- 0.71784 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D21 D9 1 0.43849 0.36708 0.32077 0.30376 -0.29738 R19 D12 D41 D10 D45 1 0.27725 -0.24002 -0.23880 -0.12655 0.11711 RFO step: Lambda0=3.570048395D-03 Lambda=-1.45324107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04043418 RMS(Int)= 0.00101731 Iteration 2 RMS(Cart)= 0.00133421 RMS(Int)= 0.00035303 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00035303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75161 -0.00613 0.00000 0.00755 0.00723 2.75884 R2 2.74990 -0.00267 0.00000 0.00343 0.00333 2.75323 R3 2.60519 0.00862 0.00000 -0.00673 -0.00682 2.59837 R4 2.75216 -0.00327 0.00000 0.00250 0.00241 2.75457 R5 2.59836 0.01266 0.00000 -0.00323 -0.00325 2.59511 R6 2.56179 0.00200 0.00000 -0.00167 -0.00156 2.56023 R7 2.05966 -0.00013 0.00000 0.00000 0.00000 2.05966 R8 2.73579 -0.00392 0.00000 -0.00002 0.00019 2.73598 R9 2.05914 -0.00014 0.00000 -0.00022 -0.00022 2.05892 R10 2.56225 0.00186 0.00000 -0.00185 -0.00175 2.56050 R11 2.05886 -0.00009 0.00000 0.00001 0.00001 2.05887 R12 2.05960 -0.00013 0.00000 0.00004 0.00004 2.05964 R13 2.05450 0.00051 0.00000 -0.00180 -0.00169 2.05281 R14 4.36047 -0.00627 0.00000 0.09853 0.09820 4.45867 R15 2.05053 -0.00017 0.00000 -0.00194 -0.00194 2.04859 R16 2.04766 0.00224 0.00000 0.00356 0.00366 2.05132 R17 2.04945 0.00059 0.00000 -0.00112 -0.00112 2.04834 R18 4.63943 -0.00080 0.00000 0.04766 0.04803 4.68746 R19 4.68094 -0.00484 0.00000 0.00918 0.00917 4.69011 R20 2.70042 -0.00173 0.00000 -0.00639 -0.00639 2.69403 R21 2.69728 -0.00195 0.00000 -0.00688 -0.00688 2.69040 A1 2.06254 0.00045 0.00000 -0.00294 -0.00294 2.05961 A2 2.07634 -0.00054 0.00000 0.01570 0.01445 2.09078 A3 2.12467 0.00002 0.00000 -0.00693 -0.00611 2.11856 A4 2.05939 0.00098 0.00000 -0.00127 -0.00132 2.05807 A5 2.08015 -0.00096 0.00000 0.01533 0.01414 2.09429 A6 2.12448 -0.00008 0.00000 -0.00864 -0.00776 2.11672 A7 2.11719 0.00006 0.00000 0.00278 0.00248 2.11967 A8 2.04577 -0.00003 0.00000 -0.00185 -0.00171 2.04406 A9 2.12002 -0.00003 0.00000 -0.00084 -0.00069 2.11933 A10 2.10496 -0.00086 0.00000 -0.00026 -0.00026 2.10469 A11 2.12196 0.00046 0.00000 0.00084 0.00084 2.12279 A12 2.05627 0.00040 0.00000 -0.00058 -0.00058 2.05569 A13 2.10413 -0.00074 0.00000 0.00037 0.00036 2.10450 A14 2.05659 0.00034 0.00000 -0.00078 -0.00078 2.05582 A15 2.12246 0.00040 0.00000 0.00041 0.00041 2.12287 A16 2.11689 0.00012 0.00000 0.00275 0.00244 2.11934 A17 2.04599 -0.00008 0.00000 -0.00185 -0.00170 2.04429 A18 2.12006 -0.00004 0.00000 -0.00082 -0.00066 2.11940 A19 2.16078 -0.00077 0.00000 0.00384 0.00324 2.16402 A20 1.62093 -0.00218 0.00000 -0.02364 -0.02415 1.59678 A21 2.11154 -0.00077 0.00000 0.00427 0.00452 2.11607 A22 1.94301 0.00085 0.00000 0.00782 0.00733 1.95034 A23 1.96807 0.00186 0.00000 0.00574 0.00573 1.97380 A24 2.16156 0.00017 0.00000 0.00860 0.00709 2.16864 A25 2.11242 -0.00042 0.00000 0.00268 0.00317 2.11559 A26 1.95202 -0.00083 0.00000 -0.00133 -0.00079 1.95122 A27 1.18325 -0.00480 0.00000 0.07261 0.07186 1.25511 A28 1.20715 0.00284 0.00000 -0.01858 -0.01849 1.18865 A29 1.87521 0.00001 0.00000 -0.01717 -0.01709 1.85813 A30 1.97758 -0.00009 0.00000 0.00991 0.00965 1.98723 A31 0.93223 0.00125 0.00000 -0.01956 -0.01905 0.91318 A32 1.47559 0.00028 0.00000 -0.01241 -0.01241 1.46318 A33 2.43255 0.00029 0.00000 0.00451 0.00403 2.43658 A34 1.48920 -0.00146 0.00000 -0.01929 -0.01914 1.47005 A35 2.43496 0.00082 0.00000 -0.00314 -0.00343 2.43153 A36 2.22354 -0.00057 0.00000 0.02448 0.02443 2.24797 D1 -0.04210 0.00047 0.00000 0.04030 0.04022 -0.00189 D2 -2.97826 0.00083 0.00000 0.01272 0.01214 -2.96611 D3 2.89165 0.00008 0.00000 0.06985 0.07013 2.96178 D4 -0.04451 0.00044 0.00000 0.04228 0.04206 -0.00245 D5 0.00388 -0.00051 0.00000 -0.02647 -0.02653 -0.02265 D6 -3.11466 -0.00049 0.00000 -0.03060 -0.03067 3.13786 D7 -2.92382 -0.00003 0.00000 -0.05973 -0.05952 -2.98334 D8 0.24083 -0.00002 0.00000 -0.06387 -0.06366 0.17717 D9 0.75241 0.00262 0.00000 -0.10046 -0.10098 0.65143 D10 -0.73686 0.00117 0.00000 -0.05953 -0.05990 -0.79676 D11 -2.81059 0.00074 0.00000 -0.05139 -0.05151 -2.86209 D12 -2.60472 0.00226 0.00000 -0.06919 -0.06953 -2.67425 D13 2.18919 0.00081 0.00000 -0.02825 -0.02844 2.16075 D14 0.11547 0.00038 0.00000 -0.02011 -0.02005 0.09542 D15 0.05360 -0.00015 0.00000 -0.02887 -0.02883 0.02478 D16 -3.10947 0.00005 0.00000 -0.02391 -0.02387 -3.13334 D17 2.98425 -0.00063 0.00000 0.00244 0.00235 2.98660 D18 -0.17882 -0.00042 0.00000 0.00741 0.00732 -0.17151 D19 -0.72337 -0.00339 0.00000 0.09194 0.09226 -0.63112 D20 2.80454 0.00031 0.00000 0.05990 0.06013 2.86467 D21 2.63160 -0.00314 0.00000 0.06226 0.06232 2.69392 D22 -0.12367 0.00056 0.00000 0.03021 0.03019 -0.09348 D23 -0.02557 -0.00013 0.00000 0.00195 0.00190 -0.02367 D24 3.11891 0.00015 0.00000 0.00378 0.00378 3.12269 D25 3.13842 -0.00035 0.00000 -0.00322 -0.00326 3.13516 D26 -0.00028 -0.00007 0.00000 -0.00139 -0.00139 -0.00167 D27 -0.01498 0.00017 0.00000 0.01339 0.01340 -0.00157 D28 3.12804 0.00031 0.00000 0.01553 0.01559 -3.13955 D29 3.12383 -0.00009 0.00000 0.01162 0.01160 3.13543 D30 -0.01633 0.00005 0.00000 0.01377 0.01379 -0.00255 D31 0.02545 0.00018 0.00000 -0.00054 -0.00045 0.02499 D32 -3.14018 0.00016 0.00000 0.00376 0.00385 -3.13633 D33 -3.11763 0.00003 0.00000 -0.00277 -0.00273 -3.12036 D34 -0.00007 0.00001 0.00000 0.00153 0.00158 0.00151 D35 1.32477 0.00251 0.00000 0.02126 0.02074 1.34551 D36 2.68298 0.00199 0.00000 -0.00046 -0.00060 2.68239 D37 -1.05288 0.00096 0.00000 0.02987 0.02970 -1.02317 D38 -2.76888 0.00110 0.00000 0.01519 0.01471 -2.75417 D39 -1.41067 0.00057 0.00000 -0.00653 -0.00662 -1.41729 D40 1.13666 -0.00045 0.00000 0.02380 0.02368 1.16034 D41 1.57558 0.00086 0.00000 -0.07482 -0.07479 1.50079 D42 -1.92126 -0.00249 0.00000 -0.04479 -0.04471 -1.96597 D43 -1.70958 -0.00219 0.00000 0.01639 0.01699 -1.69260 D44 -2.12836 -0.00081 0.00000 0.02200 0.02238 -2.10598 D45 2.64213 -0.00219 0.00000 0.02245 0.02264 2.66477 D46 0.06893 0.00073 0.00000 0.01140 0.01189 0.08081 Item Value Threshold Converged? Maximum Force 0.012664 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.167789 0.001800 NO RMS Displacement 0.040406 0.001200 NO Predicted change in Energy= 1.140040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631251 -0.593341 -0.776739 2 6 0 0.695518 0.840451 -0.509414 3 6 0 1.862295 1.350877 0.199706 4 6 0 2.874018 0.532596 0.577012 5 6 0 2.810646 -0.888913 0.309655 6 6 0 1.737524 -1.424562 -0.320745 7 6 0 -0.534867 -1.148819 -1.248148 8 6 0 -0.405709 1.630256 -0.731622 9 1 0 1.893061 2.421923 0.399325 10 1 0 3.755403 0.913733 1.091766 11 1 0 3.648597 -1.504748 0.634631 12 1 0 1.673113 -2.493288 -0.524672 13 1 0 -1.196016 -0.661022 -1.958769 14 1 0 -1.106272 1.486094 -1.548179 15 16 0 -1.814438 0.038439 0.339310 16 8 0 -3.116173 0.189044 -0.222111 17 8 0 -1.450778 -0.230220 1.689309 18 1 0 -0.475430 2.627585 -0.312832 19 1 0 -0.701719 -2.219419 -1.213842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459915 0.000000 3 C 2.499780 1.457654 0.000000 4 C 2.851382 2.453764 1.354816 0.000000 5 C 2.453034 2.852251 2.434772 1.447819 0.000000 6 C 1.456948 2.500331 2.826570 2.434759 1.354960 7 C 1.374996 2.452910 3.753818 4.216498 3.699562 8 C 2.453917 1.373270 2.467645 3.697836 4.216089 9 H 3.473775 2.181965 1.089924 2.136214 3.436806 10 H 3.939913 3.454279 2.137925 1.089531 2.180320 11 H 3.453550 3.940745 3.396267 2.180382 1.089507 12 H 2.181470 3.474153 3.916391 3.436837 2.136376 13 H 2.177310 2.816549 4.249708 4.941668 4.609883 14 H 2.817474 2.177691 3.447576 4.611757 4.943122 15 S 2.761541 2.768291 3.906450 4.720414 4.717230 16 O 3.868195 3.877611 5.129613 6.053017 6.047475 17 O 3.247784 3.253815 3.961722 4.530227 4.527368 18 H 3.437197 2.145604 2.712497 4.049643 4.852994 19 H 2.147556 3.436756 4.617283 4.854548 4.053147 6 7 8 9 10 6 C 0.000000 7 C 2.469792 0.000000 8 C 3.754222 2.829618 0.000000 9 H 3.916394 4.621601 2.681440 0.000000 10 H 3.396270 5.304313 4.599240 2.494481 0.000000 11 H 2.138077 4.601403 5.303989 4.307671 2.463622 12 H 1.089913 2.684435 4.622548 5.006141 4.307737 13 H 3.445544 1.086300 2.716694 4.960600 6.025128 14 H 4.250375 2.712801 1.085512 3.696558 5.561726 15 S 3.897753 2.359429 2.380187 4.407963 5.688186 16 O 5.115841 3.083143 3.111801 5.519452 7.033492 17 O 3.953738 3.211132 3.227142 4.458608 5.363769 18 H 4.617048 3.890961 1.083933 2.481777 4.775997 19 H 2.716491 1.084067 3.891035 5.556730 5.915945 11 12 13 14 15 11 H 0.000000 12 H 2.494741 0.000000 13 H 5.559485 3.694013 0.000000 14 H 6.026490 4.960648 2.187863 0.000000 15 S 5.684487 4.395351 2.480495 2.481898 0.000000 16 O 7.026027 5.497609 2.724995 2.735050 1.425619 17 O 5.361008 4.447683 3.682250 3.680455 1.423701 18 H 5.914514 5.557379 3.747437 1.796398 2.986956 19 H 4.780466 2.487928 1.796621 3.742495 2.957760 16 17 18 19 16 O 0.000000 17 O 2.569601 0.000000 18 H 3.595585 3.623110 0.000000 19 H 3.551594 3.598095 4.935228 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 0.651642 -0.723285 -0.649043 2 6 0 0.658401 0.736589 -0.640491 3 6 0 1.808086 1.410327 -0.049680 4 6 0 2.855493 0.712507 0.451831 5 6 0 2.849119 -0.735259 0.441062 6 6 0 1.794614 -1.416144 -0.069163 7 6 0 -0.493819 -1.399149 -0.997957 8 6 0 -0.476143 1.430375 -0.983042 9 1 0 1.795907 2.500163 -0.043116 10 1 0 3.724001 1.213375 0.878332 11 1 0 3.714152 -1.250142 0.857763 12 1 0 1.773049 -2.505791 -0.079894 13 1 0 -1.179662 -1.071575 -1.774076 14 1 0 -1.175957 1.116164 -1.751071 15 16 0 -1.810063 -0.000680 0.372696 16 8 0 -3.120900 -0.003523 -0.187741 17 8 0 -1.425948 -0.011134 1.743561 18 1 0 -0.584100 2.482616 -0.746304 19 1 0 -0.615952 -2.452440 -0.772432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0023358 0.7013752 0.6549763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7020704423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 -0.023770 0.002264 0.004205 Ang= -2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401306368946E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581900 -0.000297327 -0.000326435 2 6 0.000352827 0.000065749 0.000037331 3 6 0.000138046 0.000058154 0.000133029 4 6 -0.000034361 0.000184223 0.000036264 5 6 -0.000053293 -0.000179290 -0.000100048 6 6 0.000149211 -0.000121899 0.000079352 7 6 0.000862203 0.000178866 -0.000260820 8 6 -0.000123700 -0.000069617 -0.000158832 9 1 0.000014339 0.000000465 0.000011013 10 1 0.000017525 0.000015680 -0.000022288 11 1 -0.000003540 -0.000017726 0.000015928 12 1 -0.000028835 -0.000024259 0.000087520 13 1 -0.000174359 0.000037475 0.000262220 14 1 -0.000067997 -0.000010145 -0.000030290 15 16 -0.000296631 0.000157719 -0.000072971 16 8 -0.000101356 0.000065313 0.000228465 17 8 -0.000052511 -0.000036485 -0.000026200 18 1 -0.000086266 -0.000038379 0.000050128 19 1 0.000070598 0.000031481 0.000056636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862203 RMS 0.000189418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499552 RMS 0.000109879 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05914 0.00521 0.00618 0.00670 0.00723 Eigenvalues --- 0.00883 0.01025 0.01481 0.01538 0.01951 Eigenvalues --- 0.02063 0.02207 0.02242 0.02334 0.02572 Eigenvalues --- 0.02826 0.03003 0.03032 0.03138 0.03805 Eigenvalues --- 0.03964 0.06894 0.07651 0.09148 0.10370 Eigenvalues --- 0.10403 0.10927 0.11069 0.11105 0.13661 Eigenvalues --- 0.14687 0.14778 0.16160 0.23345 0.24825 Eigenvalues --- 0.25956 0.26193 0.27134 0.27433 0.27613 Eigenvalues --- 0.27960 0.30734 0.37942 0.38691 0.41880 Eigenvalues --- 0.50333 0.53121 0.63011 0.65380 0.66786 Eigenvalues --- 0.71804 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45981 0.35542 0.31162 -0.31075 0.28807 R19 D12 D41 D10 A28 1 0.26092 -0.24807 -0.22599 -0.13211 -0.10960 RFO step: Lambda0=1.759451281D-06 Lambda=-2.81655738D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00727850 RMS(Int)= 0.00003975 Iteration 2 RMS(Cart)= 0.00004835 RMS(Int)= 0.00001306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75884 0.00011 0.00000 0.00010 0.00011 2.75895 R2 2.75323 0.00017 0.00000 0.00065 0.00065 2.75389 R3 2.59837 -0.00050 0.00000 -0.00091 -0.00091 2.59746 R4 2.75457 0.00016 0.00000 -0.00051 -0.00051 2.75406 R5 2.59511 0.00029 0.00000 0.00132 0.00133 2.59643 R6 2.56023 -0.00002 0.00000 0.00013 0.00013 2.56036 R7 2.05966 0.00000 0.00000 -0.00009 -0.00009 2.05957 R8 2.73598 0.00022 0.00000 0.00043 0.00043 2.73641 R9 2.05892 0.00001 0.00000 0.00001 0.00001 2.05893 R10 2.56050 -0.00004 0.00000 -0.00006 -0.00005 2.56045 R11 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R12 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R13 2.05281 0.00005 0.00000 -0.00055 -0.00054 2.05227 R14 4.45867 0.00039 0.00000 0.01881 0.01879 4.47746 R15 2.04859 -0.00004 0.00000 -0.00011 -0.00011 2.04848 R16 2.05132 0.00005 0.00000 0.00025 0.00025 2.05157 R17 2.04834 -0.00001 0.00000 -0.00006 -0.00006 2.04828 R18 4.68746 -0.00015 0.00000 0.00024 0.00025 4.68771 R19 4.69011 0.00002 0.00000 -0.00758 -0.00759 4.68252 R20 2.69403 0.00001 0.00000 -0.00010 -0.00010 2.69393 R21 2.69040 -0.00003 0.00000 0.00020 0.00020 2.69060 A1 2.05961 -0.00002 0.00000 -0.00049 -0.00050 2.05911 A2 2.09078 0.00006 0.00000 0.00027 0.00026 2.09104 A3 2.11856 -0.00004 0.00000 0.00008 0.00010 2.11866 A4 2.05807 0.00005 0.00000 0.00101 0.00101 2.05909 A5 2.09429 -0.00023 0.00000 -0.00342 -0.00343 2.09086 A6 2.11672 0.00018 0.00000 0.00222 0.00223 2.11895 A7 2.11967 -0.00006 0.00000 -0.00071 -0.00072 2.11895 A8 2.04406 0.00005 0.00000 0.00045 0.00045 2.04452 A9 2.11933 0.00001 0.00000 0.00024 0.00024 2.11957 A10 2.10469 0.00002 0.00000 0.00014 0.00014 2.10483 A11 2.12279 -0.00002 0.00000 -0.00009 -0.00009 2.12271 A12 2.05569 0.00000 0.00000 -0.00006 -0.00006 2.05563 A13 2.10450 0.00004 0.00000 0.00030 0.00030 2.10479 A14 2.05582 -0.00001 0.00000 -0.00016 -0.00016 2.05566 A15 2.12287 -0.00003 0.00000 -0.00015 -0.00015 2.12272 A16 2.11934 -0.00003 0.00000 -0.00035 -0.00036 2.11898 A17 2.04429 0.00003 0.00000 0.00029 0.00029 2.04458 A18 2.11940 0.00000 0.00000 0.00010 0.00010 2.11950 A19 2.16402 0.00023 0.00000 0.00280 0.00278 2.16680 A20 1.59678 0.00024 0.00000 -0.00321 -0.00322 1.59356 A21 2.11607 -0.00014 0.00000 -0.00108 -0.00107 2.11499 A22 1.95034 -0.00004 0.00000 0.00100 0.00098 1.95131 A23 1.97380 -0.00007 0.00000 0.00477 0.00477 1.97857 A24 2.16864 0.00004 0.00000 -0.00241 -0.00247 2.16618 A25 2.11559 0.00001 0.00000 0.00014 0.00015 2.11574 A26 1.95122 -0.00004 0.00000 0.00013 0.00015 1.95137 A27 1.25511 0.00009 0.00000 -0.00946 -0.00951 1.24561 A28 1.18865 -0.00015 0.00000 -0.00256 -0.00257 1.18608 A29 1.85813 0.00024 0.00000 0.01486 0.01485 1.87298 A30 1.98723 -0.00003 0.00000 -0.00523 -0.00523 1.98200 A31 0.91318 -0.00008 0.00000 -0.00131 -0.00130 0.91187 A32 1.46318 0.00019 0.00000 0.01339 0.01340 1.47658 A33 2.43658 -0.00002 0.00000 -0.00591 -0.00593 2.43065 A34 1.47005 0.00012 0.00000 0.00177 0.00181 1.47186 A35 2.43153 0.00005 0.00000 -0.00029 -0.00031 2.43121 A36 2.24797 -0.00016 0.00000 -0.00377 -0.00379 2.24418 D1 -0.00189 0.00002 0.00000 0.00425 0.00425 0.00236 D2 -2.96611 0.00001 0.00000 0.00515 0.00514 -2.96097 D3 2.96178 -0.00001 0.00000 0.00338 0.00339 2.96516 D4 -0.00245 -0.00002 0.00000 0.00429 0.00428 0.00183 D5 -0.02265 -0.00003 0.00000 -0.00535 -0.00535 -0.02800 D6 3.13786 -0.00006 0.00000 -0.00774 -0.00774 3.13012 D7 -2.98334 -0.00001 0.00000 -0.00449 -0.00449 -2.98783 D8 0.17717 -0.00004 0.00000 -0.00688 -0.00688 0.17029 D9 0.65143 -0.00014 0.00000 -0.00962 -0.00964 0.64179 D10 -0.79676 0.00004 0.00000 0.00299 0.00299 -0.79377 D11 -2.86209 0.00000 0.00000 -0.00020 -0.00020 -2.86229 D12 -2.67425 -0.00017 0.00000 -0.01057 -0.01059 -2.68484 D13 2.16075 0.00000 0.00000 0.00204 0.00204 2.16279 D14 0.09542 -0.00003 0.00000 -0.00115 -0.00115 0.09427 D15 0.02478 0.00001 0.00000 0.00018 0.00018 0.02496 D16 -3.13334 0.00000 0.00000 -0.00112 -0.00112 -3.13446 D17 2.98660 -0.00002 0.00000 -0.00134 -0.00133 2.98527 D18 -0.17151 -0.00003 0.00000 -0.00264 -0.00263 -0.17414 D19 -0.63112 0.00002 0.00000 -0.01312 -0.01310 -0.64422 D20 2.86467 0.00000 0.00000 -0.00548 -0.00547 2.85920 D21 2.69392 0.00002 0.00000 -0.01203 -0.01203 2.68189 D22 -0.09348 0.00000 0.00000 -0.00439 -0.00439 -0.09787 D23 -0.02367 -0.00002 0.00000 -0.00375 -0.00375 -0.02742 D24 3.12269 -0.00002 0.00000 -0.00320 -0.00320 3.11949 D25 3.13516 -0.00002 0.00000 -0.00240 -0.00240 3.13276 D26 -0.00167 -0.00001 0.00000 -0.00184 -0.00184 -0.00351 D27 -0.00157 0.00001 0.00000 0.00276 0.00276 0.00119 D28 -3.13955 0.00003 0.00000 0.00478 0.00478 -3.13477 D29 3.13543 0.00000 0.00000 0.00223 0.00223 3.13766 D30 -0.00255 0.00002 0.00000 0.00425 0.00425 0.00170 D31 0.02499 0.00002 0.00000 0.00192 0.00192 0.02692 D32 -3.13633 0.00005 0.00000 0.00441 0.00441 -3.13192 D33 -3.12036 0.00000 0.00000 -0.00018 -0.00018 -3.12053 D34 0.00151 0.00003 0.00000 0.00231 0.00231 0.00382 D35 1.34551 0.00005 0.00000 0.00173 0.00174 1.34725 D36 2.68239 0.00001 0.00000 -0.00444 -0.00447 2.67791 D37 -1.02317 0.00003 0.00000 0.00198 0.00198 -1.02120 D38 -2.75417 -0.00001 0.00000 0.00035 0.00036 -2.75381 D39 -1.41729 -0.00005 0.00000 -0.00583 -0.00586 -1.42315 D40 1.16034 -0.00003 0.00000 0.00059 0.00059 1.16092 D41 1.50079 0.00017 0.00000 0.01528 0.01528 1.51607 D42 -1.96597 0.00019 0.00000 0.00832 0.00833 -1.95764 D43 -1.69260 0.00017 0.00000 -0.00307 -0.00305 -1.69564 D44 -2.10598 0.00007 0.00000 -0.00371 -0.00369 -2.10967 D45 2.66477 -0.00008 0.00000 -0.01937 -0.01934 2.64544 D46 0.08081 -0.00004 0.00000 -0.01392 -0.01392 0.06690 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.045142 0.001800 NO RMS Displacement 0.007289 0.001200 NO Predicted change in Energy=-1.324729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633374 -0.595302 -0.778821 2 6 0 0.695360 0.838080 -0.508470 3 6 0 1.860925 1.350260 0.200824 4 6 0 2.874623 0.533214 0.575750 5 6 0 2.812084 -0.888787 0.309583 6 6 0 1.739375 -1.426002 -0.320125 7 6 0 -0.530295 -1.151228 -1.254336 8 6 0 -0.410647 1.622917 -0.728880 9 1 0 1.889949 2.421116 0.401472 10 1 0 3.756856 0.915603 1.088133 11 1 0 3.649694 -1.503968 0.636719 12 1 0 1.673946 -2.495515 -0.519406 13 1 0 -1.196187 -0.661910 -1.959020 14 1 0 -1.103432 1.481183 -1.552640 15 16 0 -1.815557 0.044832 0.336720 16 8 0 -3.120502 0.212933 -0.212003 17 8 0 -1.447458 -0.226017 1.685187 18 1 0 -0.487394 2.617476 -0.304842 19 1 0 -0.694689 -2.222216 -1.222204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459971 0.000000 3 C 2.500360 1.457385 0.000000 4 C 2.851598 2.453093 1.354886 0.000000 5 C 2.453067 2.851632 2.435130 1.448047 0.000000 6 C 1.457293 2.500302 2.827330 2.435140 1.354931 7 C 1.374516 2.452732 3.754047 4.216637 3.699489 8 C 2.452136 1.373972 2.469561 3.698988 4.215810 9 H 3.474313 2.181981 1.089879 2.136383 3.437184 10 H 3.940114 3.453681 2.137942 1.089538 2.180494 11 H 3.453637 3.940144 3.396515 2.180496 1.089521 12 H 2.181948 3.474278 3.917100 3.437178 2.136389 13 H 2.178210 2.816383 4.249669 4.942153 4.611320 14 H 2.815508 2.177045 3.446621 4.610164 4.941245 15 S 2.766128 2.765554 3.903733 4.721592 4.720958 16 O 3.881508 3.878080 5.126261 6.055135 6.056518 17 O 3.246162 3.245937 3.953907 4.526330 4.524958 18 H 3.435508 2.146304 2.715905 4.052499 4.853653 19 H 2.146436 3.436141 4.617224 4.854381 4.052390 6 7 8 9 10 6 C 0.000000 7 C 2.469748 0.000000 8 C 3.753077 2.826004 0.000000 9 H 3.917103 4.621788 2.684689 0.000000 10 H 3.396548 5.304585 4.601077 2.494678 0.000000 11 H 2.137977 4.601393 5.303644 4.307938 2.463652 12 H 1.089886 2.684383 4.620702 5.006789 4.307949 13 H 3.447802 1.086012 2.711227 4.959960 6.025473 14 H 4.248809 2.710546 1.085643 3.696262 5.560213 15 S 3.902863 2.369370 2.366353 4.402464 5.689873 16 O 5.129932 3.107501 3.098150 5.509722 7.034355 17 O 3.951854 3.215276 3.212671 4.448992 5.361404 18 H 4.616107 3.886709 1.083903 2.487809 4.780210 19 H 2.715211 1.084007 3.887042 5.556726 5.916065 11 12 13 14 15 11 H 0.000000 12 H 2.494668 0.000000 13 H 5.561428 3.697602 0.000000 14 H 6.024668 4.959389 2.183254 0.000000 15 S 5.688387 4.400335 2.480630 2.477884 0.000000 16 O 7.035881 5.515154 2.742336 2.733924 1.425565 17 O 5.358489 4.444549 3.678774 3.676468 1.423805 18 H 5.915093 5.555187 3.740730 1.796570 2.965487 19 H 4.779658 2.485770 1.796928 3.740511 2.970874 16 17 18 19 16 O 0.000000 17 O 2.567310 0.000000 18 H 3.567030 3.601026 0.000000 19 H 3.582600 3.606160 4.930227 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 0.656809 -0.730010 -0.644860 2 6 0 0.655312 0.729961 -0.644140 3 6 0 1.801062 1.414528 -0.058824 4 6 0 2.853356 0.725658 0.445012 5 6 0 2.853810 -0.722389 0.446315 6 6 0 1.802488 -1.412800 -0.057561 7 6 0 -0.483500 -1.414269 -0.992393 8 6 0 -0.486699 1.411732 -0.988809 9 1 0 1.782668 2.504252 -0.059332 10 1 0 3.720668 1.234103 0.864950 11 1 0 3.720700 -1.229547 0.868628 12 1 0 1.784463 -2.502535 -0.055414 13 1 0 -1.175640 -1.092952 -1.765130 14 1 0 -1.177785 1.090299 -1.761921 15 16 0 -1.811233 -0.001968 0.370121 16 8 0 -3.126097 0.004981 -0.180623 17 8 0 -1.422228 -0.002830 1.739754 18 1 0 -0.605794 2.463203 -0.754140 19 1 0 -0.598778 -2.467014 -0.761070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061159 0.7009885 0.6544515 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7118289120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003841 -0.000138 -0.001300 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400352933900E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220699 -0.000021976 -0.000124373 2 6 0.000433159 -0.000304061 0.000079230 3 6 -0.000078443 -0.000025613 -0.000051799 4 6 0.000018899 -0.000062872 0.000002583 5 6 -0.000034896 0.000032370 0.000030076 6 6 -0.000022648 0.000026946 0.000023810 7 6 0.000191697 0.000118390 0.000092890 8 6 -0.000278545 0.000151393 0.000097348 9 1 -0.000007431 -0.000000481 0.000004862 10 1 -0.000004858 -0.000004885 0.000011726 11 1 0.000008479 0.000002754 -0.000012194 12 1 0.000022336 0.000006423 -0.000042095 13 1 0.000049430 -0.000039043 0.000082201 14 1 -0.000121204 0.000055085 -0.000145398 15 16 0.000101055 0.000071282 -0.000048166 16 8 -0.000126945 -0.000073552 -0.000081724 17 8 0.000032892 -0.000057035 0.000122370 18 1 0.000059899 0.000094146 -0.000051452 19 1 -0.000022177 0.000030728 0.000010104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433159 RMS 0.000108687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392099 RMS 0.000061898 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05852 0.00521 0.00594 0.00714 0.00879 Eigenvalues --- 0.00942 0.01029 0.01448 0.01541 0.01950 Eigenvalues --- 0.02070 0.02201 0.02238 0.02327 0.02545 Eigenvalues --- 0.02818 0.03009 0.03034 0.03142 0.03805 Eigenvalues --- 0.03964 0.06897 0.07652 0.09148 0.10377 Eigenvalues --- 0.10403 0.10927 0.11070 0.11105 0.13655 Eigenvalues --- 0.14687 0.14777 0.16159 0.23354 0.24820 Eigenvalues --- 0.25957 0.26192 0.27135 0.27433 0.27614 Eigenvalues --- 0.27960 0.30735 0.37961 0.38695 0.41882 Eigenvalues --- 0.50333 0.53138 0.63064 0.65383 0.66794 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45918 0.35521 0.31179 -0.31063 0.28730 R19 D12 D41 D10 D45 1 0.26225 -0.24648 -0.22664 -0.13371 0.11117 RFO step: Lambda0=3.455276003D-09 Lambda=-3.83585106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243352 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75895 -0.00009 0.00000 -0.00028 -0.00028 2.75866 R2 2.75389 -0.00003 0.00000 -0.00003 -0.00003 2.75386 R3 2.59746 -0.00025 0.00000 -0.00029 -0.00029 2.59717 R4 2.75406 -0.00008 0.00000 -0.00016 -0.00016 2.75389 R5 2.59643 0.00039 0.00000 0.00050 0.00050 2.59693 R6 2.56036 0.00002 0.00000 0.00006 0.00006 2.56042 R7 2.05957 0.00000 0.00000 0.00002 0.00002 2.05959 R8 2.73641 -0.00006 0.00000 -0.00014 -0.00014 2.73627 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56045 -0.00003 0.00000 -0.00001 -0.00001 2.56043 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05892 R12 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05227 -0.00007 0.00000 -0.00019 -0.00019 2.05207 R14 4.47746 0.00001 0.00000 -0.00357 -0.00357 4.47389 R15 2.04848 -0.00003 0.00000 0.00001 0.00001 2.04849 R16 2.05157 0.00012 0.00000 0.00040 0.00040 2.05197 R17 2.04828 0.00006 0.00000 0.00017 0.00017 2.04845 R18 4.68771 -0.00006 0.00000 -0.00234 -0.00234 4.68537 R19 4.68252 0.00008 0.00000 0.00240 0.00240 4.68493 R20 2.69393 0.00014 0.00000 0.00035 0.00035 2.69428 R21 2.69060 0.00014 0.00000 0.00035 0.00035 2.69095 A1 2.05911 -0.00002 0.00000 0.00000 0.00000 2.05911 A2 2.09104 0.00008 0.00000 0.00009 0.00009 2.09113 A3 2.11866 -0.00006 0.00000 -0.00013 -0.00013 2.11853 A4 2.05909 0.00003 0.00000 0.00003 0.00003 2.05911 A5 2.09086 -0.00003 0.00000 0.00029 0.00029 2.09115 A6 2.11895 0.00000 0.00000 -0.00039 -0.00039 2.11856 A7 2.11895 0.00000 0.00000 0.00007 0.00007 2.11902 A8 2.04452 -0.00001 0.00000 0.00002 0.00002 2.04453 A9 2.11957 0.00000 0.00000 -0.00007 -0.00007 2.11950 A10 2.10483 -0.00002 0.00000 -0.00007 -0.00007 2.10477 A11 2.12271 0.00001 0.00000 0.00002 0.00002 2.12273 A12 2.05563 0.00001 0.00000 0.00005 0.00005 2.05568 A13 2.10479 -0.00001 0.00000 -0.00002 -0.00002 2.10477 A14 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.12272 0.00001 0.00000 0.00000 0.00000 2.12272 A16 2.11898 0.00002 0.00000 0.00004 0.00004 2.11902 A17 2.04458 -0.00001 0.00000 -0.00003 -0.00003 2.04456 A18 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A19 2.16680 0.00002 0.00000 -0.00002 -0.00002 2.16679 A20 1.59356 0.00006 0.00000 0.00094 0.00094 1.59450 A21 2.11499 -0.00003 0.00000 0.00015 0.00015 2.11514 A22 1.95131 0.00001 0.00000 -0.00033 -0.00033 1.95099 A23 1.97857 -0.00002 0.00000 -0.00098 -0.00098 1.97759 A24 2.16618 -0.00006 0.00000 0.00067 0.00067 2.16685 A25 2.11574 0.00002 0.00000 -0.00056 -0.00056 2.11518 A26 1.95137 0.00003 0.00000 -0.00036 -0.00036 1.95101 A27 1.24561 -0.00003 0.00000 0.00106 0.00106 1.24667 A28 1.18608 0.00002 0.00000 0.00053 0.00053 1.18661 A29 1.87298 -0.00006 0.00000 -0.00335 -0.00336 1.86961 A30 1.98200 -0.00003 0.00000 -0.00158 -0.00158 1.98042 A31 0.91187 0.00002 0.00000 0.00044 0.00044 0.91231 A32 1.47658 -0.00003 0.00000 -0.00225 -0.00225 1.47433 A33 2.43065 -0.00004 0.00000 -0.00138 -0.00138 2.42927 A34 1.47186 0.00000 0.00000 0.00377 0.00377 1.47563 A35 2.43121 0.00004 0.00000 0.00029 0.00029 2.43150 A36 2.24418 0.00001 0.00000 -0.00024 -0.00026 2.24392 D1 0.00236 -0.00001 0.00000 -0.00127 -0.00127 0.00109 D2 -2.96097 0.00001 0.00000 -0.00074 -0.00074 -2.96172 D3 2.96516 -0.00002 0.00000 -0.00153 -0.00153 2.96363 D4 0.00183 -0.00001 0.00000 -0.00101 -0.00101 0.00082 D5 -0.02800 0.00001 0.00000 0.00172 0.00172 -0.02629 D6 3.13012 0.00003 0.00000 0.00208 0.00208 3.13220 D7 -2.98783 0.00001 0.00000 0.00196 0.00196 -2.98587 D8 0.17029 0.00003 0.00000 0.00233 0.00233 0.17262 D9 0.64179 0.00003 0.00000 0.00099 0.00099 0.64278 D10 -0.79377 0.00002 0.00000 -0.00024 -0.00024 -0.79401 D11 -2.86229 0.00002 0.00000 0.00025 0.00025 -2.86204 D12 -2.68484 0.00002 0.00000 0.00073 0.00073 -2.68411 D13 2.16279 0.00001 0.00000 -0.00050 -0.00050 2.16229 D14 0.09427 0.00001 0.00000 -0.00001 -0.00001 0.09426 D15 0.02496 -0.00001 0.00000 -0.00011 -0.00011 0.02485 D16 -3.13446 0.00001 0.00000 0.00049 0.00049 -3.13397 D17 2.98527 -0.00002 0.00000 -0.00057 -0.00057 2.98470 D18 -0.17414 -0.00001 0.00000 0.00003 0.00003 -0.17411 D19 -0.64422 0.00001 0.00000 0.00151 0.00151 -0.64271 D20 2.85920 0.00005 0.00000 0.00244 0.00244 2.86165 D21 2.68189 0.00002 0.00000 0.00200 0.00200 2.68390 D22 -0.09787 0.00006 0.00000 0.00294 0.00294 -0.09493 D23 -0.02742 0.00001 0.00000 0.00112 0.00112 -0.02631 D24 3.11949 0.00001 0.00000 0.00090 0.00090 3.12039 D25 3.13276 0.00000 0.00000 0.00049 0.00049 3.13325 D26 -0.00351 -0.00001 0.00000 0.00027 0.00027 -0.00324 D27 0.00119 0.00000 0.00000 -0.00070 -0.00070 0.00049 D28 -3.13477 -0.00002 0.00000 -0.00126 -0.00126 -3.13602 D29 3.13766 0.00000 0.00000 -0.00048 -0.00048 3.13717 D30 0.00170 -0.00002 0.00000 -0.00104 -0.00104 0.00066 D31 0.02692 -0.00001 0.00000 -0.00076 -0.00076 0.02616 D32 -3.13192 -0.00002 0.00000 -0.00114 -0.00114 -3.13306 D33 -3.12053 0.00000 0.00000 -0.00018 -0.00018 -3.12071 D34 0.00382 -0.00001 0.00000 -0.00056 -0.00056 0.00326 D35 1.34725 0.00004 0.00000 -0.00035 -0.00035 1.34690 D36 2.67791 0.00008 0.00000 0.00588 0.00588 2.68379 D37 -1.02120 -0.00001 0.00000 -0.00100 -0.00099 -1.02219 D38 -2.75381 0.00003 0.00000 0.00000 0.00001 -2.75380 D39 -1.42315 0.00006 0.00000 0.00624 0.00623 -1.41692 D40 1.16092 -0.00002 0.00000 -0.00064 -0.00063 1.16029 D41 1.51607 -0.00006 0.00000 -0.00210 -0.00211 1.51396 D42 -1.95764 -0.00009 0.00000 -0.00302 -0.00303 -1.96066 D43 -1.69564 0.00003 0.00000 0.00086 0.00086 -1.69478 D44 -2.10967 0.00005 0.00000 0.00073 0.00073 -2.10894 D45 2.64544 0.00010 0.00000 0.00651 0.00651 2.65195 D46 0.06690 0.00001 0.00000 -0.00104 -0.00105 0.06585 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017986 0.001800 NO RMS Displacement 0.002434 0.001200 NO Predicted change in Energy=-1.916101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632991 -0.594475 -0.778825 2 6 0 0.695957 0.838851 -0.509207 3 6 0 1.861435 1.350472 0.200456 4 6 0 2.874286 0.532870 0.576565 5 6 0 2.811357 -0.888967 0.310020 6 6 0 1.738819 -1.425575 -0.320481 7 6 0 -0.531220 -1.150063 -1.252965 8 6 0 -0.409492 1.624824 -0.730001 9 1 0 1.890966 2.421348 0.400979 10 1 0 3.756121 0.914765 1.089993 11 1 0 3.648762 -1.504514 0.637037 12 1 0 1.673571 -2.494874 -0.521005 13 1 0 -1.197017 -0.661187 -1.957886 14 1 0 -1.103674 1.483142 -1.552876 15 16 0 -1.815301 0.044999 0.336977 16 8 0 -3.121529 0.203415 -0.212057 17 8 0 -1.445957 -0.227941 1.684880 18 1 0 -0.483760 2.620505 -0.307926 19 1 0 -0.696290 -2.220928 -1.220034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459822 0.000000 3 C 2.500177 1.457298 0.000000 4 C 2.851559 2.453088 1.354916 0.000000 5 C 2.453077 2.851562 2.435045 1.447974 0.000000 6 C 1.457279 2.500161 2.827162 2.435053 1.354923 7 C 1.374363 2.452533 3.753653 4.216268 3.699178 8 C 2.452436 1.374235 2.469439 3.699010 4.216000 9 H 3.474136 2.181922 1.089888 2.136374 3.437089 10 H 3.940080 3.453666 2.137979 1.089535 2.180456 11 H 3.453652 3.940088 3.396481 2.180460 1.089535 12 H 2.181925 3.474132 3.916948 3.437093 2.136375 13 H 2.177973 2.816405 4.249628 4.942137 4.611111 14 H 2.816319 2.177849 3.447266 4.611041 4.942140 15 S 2.765515 2.766341 3.904009 4.720979 4.720062 16 O 3.879983 3.881401 5.129896 6.056423 6.055163 17 O 3.244414 3.246516 3.953953 4.524566 4.522381 18 H 3.435837 2.146285 2.715028 4.051792 4.853458 19 H 2.146393 3.435967 4.616778 4.853883 4.052008 6 7 8 9 10 6 C 0.000000 7 C 2.469516 0.000000 8 C 3.753382 2.826360 0.000000 9 H 3.916946 4.621417 2.684338 0.000000 10 H 3.396489 5.304174 4.600967 2.494662 0.000000 11 H 2.137979 4.601086 5.303864 4.307895 2.463657 12 H 1.089894 2.684285 4.621119 5.006651 4.307896 13 H 3.447393 1.085910 2.711779 4.960031 6.025510 14 H 4.249611 2.711351 1.085857 3.696707 5.561063 15 S 3.902128 2.367479 2.368668 4.403128 5.688960 16 O 5.127216 3.102433 3.105449 5.515446 7.035867 17 O 3.949507 3.212163 3.215377 4.449965 5.359225 18 H 4.616360 3.887485 1.083994 2.486269 4.779155 19 H 2.715058 1.084012 3.887440 5.556284 5.915468 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561151 3.696933 0.000000 14 H 6.025567 4.960087 2.184238 0.000000 15 S 5.687443 4.399922 2.479389 2.479156 0.000000 16 O 7.033834 5.510825 2.738466 2.739934 1.425751 17 O 5.355725 4.442564 3.676877 3.678047 1.423992 18 H 5.914937 5.555771 3.741738 1.796604 2.970208 19 H 4.779272 2.485946 1.796649 3.741241 2.968315 16 17 18 19 16 O 0.000000 17 O 2.567485 0.000000 18 H 3.579014 3.607041 0.000000 19 H 3.574246 3.601739 4.931185 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 0.655470 -0.727988 -0.646714 2 6 0 0.656709 0.731830 -0.643501 3 6 0 1.803194 1.413241 -0.056160 4 6 0 2.853820 0.721628 0.447481 5 6 0 2.852131 -0.726342 0.445197 6 6 0 1.800140 -1.413915 -0.061139 7 6 0 -0.486192 -1.409546 -0.994508 8 6 0 -0.483960 1.416804 -0.987312 9 1 0 1.786618 2.503002 -0.054401 10 1 0 3.721355 1.227790 0.869702 11 1 0 3.718200 -1.235863 0.866385 12 1 0 1.780965 -2.503639 -0.062658 13 1 0 -1.177794 -1.086166 -1.766720 14 1 0 -1.176786 1.098062 -1.760280 15 16 0 -1.811072 0.000214 0.370125 16 8 0 -3.126755 0.000337 -0.179187 17 8 0 -1.420802 -0.006238 1.739578 18 1 0 -0.599386 2.468748 -0.752503 19 1 0 -0.603425 -2.462420 -0.764736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057367 0.7010681 0.6545466 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106475265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001140 -0.000045 0.000378 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400205644451E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063951 -0.000033351 -0.000036303 2 6 0.000019234 -0.000009219 0.000002771 3 6 0.000009416 -0.000002549 0.000016963 4 6 0.000002107 0.000014685 -0.000002406 5 6 -0.000011109 -0.000010725 0.000001795 6 6 0.000008326 -0.000005622 0.000011940 7 6 0.000041069 0.000031311 0.000016099 8 6 -0.000025535 0.000026582 -0.000031008 9 1 0.000000868 -0.000000033 0.000000203 10 1 -0.000003394 -0.000001260 0.000004274 11 1 0.000002532 0.000000281 -0.000003431 12 1 0.000005994 0.000002284 -0.000012219 13 1 0.000009573 -0.000011656 0.000002597 14 1 -0.000013382 0.000007175 -0.000004646 15 16 -0.000003163 -0.000095197 0.000042566 16 8 0.000054597 0.000038439 -0.000004108 17 8 -0.000016894 0.000042226 -0.000015319 18 1 -0.000009643 -0.000000478 0.000008021 19 1 -0.000006644 0.000007110 0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095197 RMS 0.000023683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061831 RMS 0.000014649 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05860 0.00490 0.00665 0.00740 0.00804 Eigenvalues --- 0.01025 0.01202 0.01536 0.01690 0.01942 Eigenvalues --- 0.02079 0.02190 0.02246 0.02319 0.02680 Eigenvalues --- 0.02815 0.03010 0.03034 0.03157 0.03811 Eigenvalues --- 0.03965 0.06924 0.07677 0.09153 0.10394 Eigenvalues --- 0.10404 0.10928 0.11070 0.11105 0.13656 Eigenvalues --- 0.14687 0.14779 0.16159 0.23355 0.24835 Eigenvalues --- 0.25957 0.26192 0.27136 0.27433 0.27618 Eigenvalues --- 0.27960 0.30747 0.38007 0.38697 0.41884 Eigenvalues --- 0.50341 0.53210 0.63125 0.65389 0.66809 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.45957 0.35505 0.31139 -0.31057 0.28689 R19 D12 D41 D10 D45 1 0.26187 -0.24616 -0.22656 -0.13398 0.11038 RFO step: Lambda0=2.712017139D-10 Lambda=-6.93369976D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137764 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00002 0.00000 0.00005 0.00005 2.75871 R2 2.75386 0.00001 0.00000 0.00001 0.00001 2.75387 R3 2.59717 -0.00006 0.00000 -0.00009 -0.00009 2.59708 R4 2.75389 0.00001 0.00000 0.00003 0.00003 2.75392 R5 2.59693 0.00003 0.00000 0.00004 0.00004 2.59697 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73627 0.00001 0.00000 0.00002 0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.05207 -0.00002 0.00000 -0.00001 -0.00001 2.05206 R14 4.47389 0.00000 0.00000 0.00057 0.00057 4.47446 R15 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R16 2.05197 -0.00001 0.00000 0.00002 0.00002 2.05199 R17 2.04845 0.00000 0.00000 0.00001 0.00001 2.04846 R18 4.68537 0.00001 0.00000 -0.00009 -0.00009 4.68527 R19 4.68493 0.00000 0.00000 0.00089 0.00089 4.68581 R20 2.69428 -0.00004 0.00000 -0.00010 -0.00010 2.69418 R21 2.69095 -0.00003 0.00000 -0.00014 -0.00014 2.69082 A1 2.05911 0.00000 0.00000 0.00004 0.00004 2.05915 A2 2.09113 0.00000 0.00000 -0.00010 -0.00010 2.09103 A3 2.11853 0.00000 0.00000 0.00005 0.00005 2.11858 A4 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 A5 2.09115 0.00000 0.00000 0.00006 0.00006 2.09121 A6 2.11856 0.00001 0.00000 -0.00005 -0.00005 2.11851 A7 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12272 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10477 0.00000 0.00000 0.00000 -0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11902 0.00000 0.00000 0.00000 0.00000 2.11902 A17 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16679 0.00000 0.00000 0.00002 0.00002 2.16681 A20 1.59450 -0.00002 0.00000 -0.00028 -0.00028 1.59422 A21 2.11514 0.00000 0.00000 0.00015 0.00015 2.11529 A22 1.95099 0.00000 0.00000 -0.00012 -0.00012 1.95087 A23 1.97759 0.00000 0.00000 0.00046 0.00046 1.97805 A24 2.16685 0.00000 0.00000 0.00014 0.00014 2.16699 A25 2.11518 0.00001 0.00000 0.00000 0.00000 2.11518 A26 1.95101 0.00000 0.00000 -0.00012 -0.00012 1.95089 A27 1.24667 -0.00003 0.00000 -0.00096 -0.00096 1.24571 A28 1.18661 0.00001 0.00000 -0.00007 -0.00007 1.18654 A29 1.86961 0.00000 0.00000 -0.00040 -0.00041 1.86920 A30 1.98042 0.00003 0.00000 0.00230 0.00230 1.98271 A31 0.91231 0.00000 0.00000 -0.00008 -0.00008 0.91223 A32 1.47433 0.00000 0.00000 -0.00079 -0.00080 1.47354 A33 2.42927 0.00002 0.00000 0.00231 0.00231 2.43158 A34 1.47563 -0.00005 0.00000 -0.00192 -0.00192 1.47371 A35 2.43150 0.00000 0.00000 -0.00043 -0.00043 2.43107 A36 2.24392 0.00001 0.00000 0.00029 0.00028 2.24420 D1 0.00109 -0.00001 0.00000 -0.00132 -0.00132 -0.00023 D2 -2.96172 -0.00001 0.00000 -0.00106 -0.00106 -2.96277 D3 2.96363 -0.00001 0.00000 -0.00140 -0.00140 2.96224 D4 0.00082 -0.00001 0.00000 -0.00113 -0.00113 -0.00030 D5 -0.02629 0.00001 0.00000 0.00118 0.00118 -0.02510 D6 3.13220 0.00001 0.00000 0.00140 0.00140 3.13360 D7 -2.98587 0.00001 0.00000 0.00127 0.00127 -2.98460 D8 0.17262 0.00001 0.00000 0.00148 0.00148 0.17410 D9 0.64278 0.00000 0.00000 0.00009 0.00009 0.64286 D10 -0.79401 0.00000 0.00000 0.00066 0.00066 -0.79336 D11 -2.86204 0.00001 0.00000 0.00024 0.00024 -2.86180 D12 -2.68411 0.00000 0.00000 0.00001 0.00001 -2.68410 D13 2.16229 0.00000 0.00000 0.00058 0.00058 2.16287 D14 0.09426 0.00000 0.00000 0.00016 0.00016 0.09442 D15 0.02485 0.00001 0.00000 0.00056 0.00056 0.02541 D16 -3.13397 0.00000 0.00000 0.00066 0.00066 -3.13330 D17 2.98470 0.00000 0.00000 0.00030 0.00030 2.98501 D18 -0.17411 0.00000 0.00000 0.00040 0.00040 -0.17371 D19 -0.64271 0.00000 0.00000 0.00022 0.00022 -0.64249 D20 2.86165 -0.00001 0.00000 0.00020 0.00020 2.86184 D21 2.68390 0.00001 0.00000 0.00050 0.00050 2.68439 D22 -0.09493 -0.00001 0.00000 0.00048 0.00047 -0.09445 D23 -0.02631 0.00000 0.00000 0.00040 0.00040 -0.02590 D24 3.12039 0.00000 0.00000 0.00036 0.00036 3.12075 D25 3.13325 0.00000 0.00000 0.00030 0.00030 3.13355 D26 -0.00324 0.00000 0.00000 0.00026 0.00026 -0.00298 D27 0.00049 0.00000 0.00000 -0.00059 -0.00059 -0.00010 D28 -3.13602 0.00000 0.00000 -0.00078 -0.00078 -3.13680 D29 3.13717 0.00000 0.00000 -0.00055 -0.00055 3.13662 D30 0.00066 0.00000 0.00000 -0.00074 -0.00074 -0.00008 D31 0.02616 0.00000 0.00000 -0.00023 -0.00023 0.02592 D32 -3.13306 0.00000 0.00000 -0.00045 -0.00045 -3.13351 D33 -3.12071 0.00000 0.00000 -0.00003 -0.00003 -3.12075 D34 0.00326 0.00000 0.00000 -0.00025 -0.00025 0.00300 D35 1.34690 0.00002 0.00000 0.00013 0.00013 1.34703 D36 2.68379 -0.00003 0.00000 -0.00192 -0.00192 2.68187 D37 -1.02219 0.00002 0.00000 0.00093 0.00093 -1.02126 D38 -2.75380 0.00002 0.00000 0.00030 0.00030 -2.75350 D39 -1.41692 -0.00003 0.00000 -0.00175 -0.00175 -1.41867 D40 1.16029 0.00002 0.00000 0.00110 0.00110 1.16139 D41 1.51396 -0.00001 0.00000 0.00017 0.00017 1.51413 D42 -1.96066 0.00000 0.00000 0.00021 0.00021 -1.96046 D43 -1.69478 -0.00001 0.00000 -0.00036 -0.00036 -1.69514 D44 -2.10894 0.00000 0.00000 -0.00036 -0.00036 -2.10929 D45 2.65195 -0.00004 0.00000 -0.00084 -0.00084 2.65111 D46 0.06585 0.00003 0.00000 0.00319 0.00319 0.06904 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007055 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-3.465444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633107 -0.594924 -0.779245 2 6 0 0.695690 0.838409 -0.509435 3 6 0 1.860614 1.350042 0.201160 4 6 0 2.873565 0.532611 0.577360 5 6 0 2.811556 -0.889035 0.309542 6 6 0 1.739478 -1.425727 -0.321657 7 6 0 -0.531205 -1.150747 -1.252730 8 6 0 -0.409768 1.624290 -0.730657 9 1 0 1.889605 2.420801 0.402393 10 1 0 3.754823 0.914503 1.091780 11 1 0 3.649351 -1.504330 0.636030 12 1 0 1.675095 -2.494823 -0.523520 13 1 0 -1.197566 -0.661987 -1.957188 14 1 0 -1.103735 1.482621 -1.553727 15 16 0 -1.814379 0.045246 0.337695 16 8 0 -3.119961 0.205559 -0.212193 17 8 0 -1.445795 -0.224207 1.686431 18 1 0 -0.484275 2.619983 -0.308638 19 1 0 -0.696174 -2.221615 -1.219759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500171 1.457313 0.000000 4 C 2.851555 2.453116 1.354913 0.000000 5 C 2.453079 2.851609 2.435057 1.447982 0.000000 6 C 1.457284 2.500213 2.827173 2.435052 1.354918 7 C 1.374318 2.452447 3.753470 4.216086 3.699086 8 C 2.452521 1.374258 2.469439 3.699047 4.216129 9 H 3.474141 2.181932 1.089891 2.136365 3.437097 10 H 3.940078 3.453690 2.137973 1.089534 2.180459 11 H 3.453657 3.940130 3.396488 2.180463 1.089533 12 H 2.181914 3.474171 3.916959 3.437096 2.136373 13 H 2.177938 2.816309 4.249610 4.942177 4.611147 14 H 2.816494 2.177954 3.447400 4.611179 4.942270 15 S 2.765422 2.765355 3.902141 4.719299 4.719422 16 O 3.879155 3.879182 5.127068 6.054149 6.054192 17 O 3.246355 3.246066 3.951788 4.523239 4.523589 18 H 3.435933 2.146309 2.714985 4.051814 4.853643 19 H 2.146431 3.435927 4.616590 4.853704 4.052000 6 7 8 9 10 6 C 0.000000 7 C 2.469516 0.000000 8 C 3.753550 2.826329 0.000000 9 H 3.916959 4.621224 2.684278 0.000000 10 H 3.396484 5.303963 4.600967 2.494640 0.000000 11 H 2.137980 4.601030 5.304012 4.307894 2.463653 12 H 1.089890 2.684408 4.621325 5.006665 4.307896 13 H 3.447389 1.085903 2.711469 4.960023 6.025586 14 H 4.249746 2.711645 1.085865 3.696846 5.561210 15 S 3.902359 2.367781 2.368056 4.400789 5.686850 16 O 5.127107 3.102248 3.102701 5.511875 7.033179 17 O 3.952472 3.214594 3.214438 4.446315 5.356930 18 H 4.616602 3.887404 1.084000 2.486070 4.779098 19 H 2.715221 1.084002 3.887445 5.556047 5.915220 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561198 3.696874 0.000000 14 H 6.025673 4.960170 2.184246 0.000000 15 S 5.687049 4.401144 2.479340 2.479625 0.000000 16 O 7.033263 5.511946 2.737380 2.737841 1.425701 17 O 5.357478 4.447419 3.678210 3.678164 1.423920 18 H 5.915168 5.556104 3.741367 1.796543 2.969208 19 H 4.779334 2.486425 1.796562 3.741525 2.968956 16 17 18 19 16 O 0.000000 17 O 2.567548 0.000000 18 H 3.575694 3.604752 0.000000 19 H 3.575067 3.605206 4.931137 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 0.655870 -0.730131 -0.645231 2 6 0 0.655792 0.729717 -0.645617 3 6 0 1.801275 1.413545 -0.059095 4 6 0 2.852423 0.724106 0.446426 5 6 0 2.852563 -0.723876 0.446602 6 6 0 1.801486 -1.413627 -0.058653 7 6 0 -0.485431 -1.413434 -0.990596 8 6 0 -0.485313 1.412895 -0.991639 9 1 0 1.783472 2.503291 -0.059438 10 1 0 3.719052 1.232074 0.868337 11 1 0 3.719321 -1.231580 0.868562 12 1 0 1.783855 -2.503374 -0.058708 13 1 0 -1.177774 -1.092557 -1.763180 14 1 0 -1.177700 1.091689 -1.763993 15 16 0 -1.810386 0.000057 0.370624 16 8 0 -3.125500 -0.000357 -0.179920 17 8 0 -1.421061 0.000955 1.740286 18 1 0 -0.601659 2.465361 -0.759619 19 1 0 -0.601896 -2.465775 -0.758057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050949 0.7012726 0.6547945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7209295647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001451 -0.000007 -0.000212 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400177315373E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018836 -0.000003947 -0.000016763 2 6 0.000049212 -0.000012397 -0.000008394 3 6 -0.000000480 -0.000000649 -0.000001734 4 6 0.000000296 0.000000037 -0.000001736 5 6 -0.000001759 -0.000000837 -0.000001494 6 6 0.000001856 -0.000000726 0.000005780 7 6 0.000026656 0.000006568 0.000000335 8 6 -0.000012009 0.000008993 0.000017027 9 1 -0.000000036 0.000000245 0.000000285 10 1 0.000000409 0.000000129 -0.000000134 11 1 0.000000314 0.000000050 -0.000000203 12 1 -0.000000438 -0.000000230 0.000000127 13 1 -0.000002702 -0.000003220 0.000002275 14 1 -0.000006871 -0.000005552 -0.000005405 15 16 -0.000022970 0.000012543 -0.000015747 16 8 -0.000016865 0.000001855 -0.000003693 17 8 0.000006108 -0.000008321 0.000016557 18 1 -0.000004820 0.000003787 0.000003967 19 1 0.000002933 0.000001674 0.000008952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049212 RMS 0.000010685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034181 RMS 0.000008255 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05869 0.00528 0.00594 0.00711 0.00852 Eigenvalues --- 0.01038 0.01150 0.01556 0.01729 0.01932 Eigenvalues --- 0.02083 0.02172 0.02246 0.02319 0.02684 Eigenvalues --- 0.02814 0.03018 0.03036 0.03161 0.03808 Eigenvalues --- 0.03971 0.06977 0.07722 0.09173 0.10404 Eigenvalues --- 0.10430 0.10928 0.11070 0.11105 0.13657 Eigenvalues --- 0.14687 0.14779 0.16157 0.23342 0.24838 Eigenvalues --- 0.25957 0.26192 0.27136 0.27431 0.27616 Eigenvalues --- 0.27960 0.30748 0.38012 0.38688 0.41884 Eigenvalues --- 0.50341 0.53212 0.63030 0.65382 0.66811 Eigenvalues --- 0.71806 Eigenvectors required to have negative eigenvalues: R14 D19 D9 A27 D21 1 0.46022 0.35555 -0.30994 0.30942 0.28905 R19 D12 D41 D10 D45 1 0.26527 -0.24596 -0.22594 -0.13164 0.11184 RFO step: Lambda0=1.733135715D-09 Lambda=-7.93366034D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044972 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00002 -0.00002 2.75869 R2 2.75387 0.00000 0.00000 0.00003 0.00003 2.75390 R3 2.59708 -0.00001 0.00000 -0.00003 -0.00003 2.59706 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59697 0.00003 0.00000 0.00004 0.00004 2.59701 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R14 4.47446 0.00002 0.00000 0.00010 0.00010 4.47456 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R16 2.05199 0.00002 0.00000 0.00004 0.00004 2.05203 R17 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R18 4.68527 -0.00001 0.00000 -0.00018 -0.00018 4.68509 R19 4.68581 0.00000 0.00000 -0.00079 -0.00079 4.68502 R20 2.69418 0.00002 0.00000 0.00003 0.00003 2.69421 R21 2.69082 0.00002 0.00000 0.00002 0.00002 2.69084 A1 2.05915 -0.00001 0.00000 -0.00004 -0.00004 2.05910 A2 2.09103 0.00001 0.00000 0.00011 0.00011 2.09114 A3 2.11858 0.00000 0.00000 -0.00007 -0.00007 2.11852 A4 2.05906 0.00001 0.00000 0.00003 0.00003 2.05909 A5 2.09121 -0.00001 0.00000 -0.00004 -0.00004 2.09117 A6 2.11851 0.00001 0.00000 -0.00002 -0.00002 2.11849 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16681 0.00001 0.00000 0.00005 0.00005 2.16686 A20 1.59422 0.00003 0.00000 0.00033 0.00033 1.59455 A21 2.11529 -0.00001 0.00000 -0.00009 -0.00009 2.11520 A22 1.95087 0.00000 0.00000 0.00005 0.00005 1.95091 A23 1.97805 -0.00001 0.00000 -0.00026 -0.00026 1.97779 A24 2.16699 -0.00001 0.00000 -0.00005 -0.00005 2.16694 A25 2.11518 0.00001 0.00000 0.00003 0.00003 2.11521 A26 1.95089 0.00000 0.00000 0.00001 0.00001 1.95090 A27 1.24571 0.00003 0.00000 0.00051 0.00051 1.24622 A28 1.18654 -0.00001 0.00000 0.00013 0.00013 1.18667 A29 1.86920 0.00001 0.00000 0.00013 0.00013 1.86933 A30 1.98271 0.00000 0.00000 -0.00014 -0.00014 1.98257 A31 0.91223 0.00000 0.00000 0.00023 0.00023 0.91246 A32 1.47354 0.00000 0.00000 0.00002 0.00002 1.47356 A33 2.43158 0.00000 0.00000 -0.00015 -0.00015 2.43143 A34 1.47371 0.00001 0.00000 -0.00013 -0.00013 1.47358 A35 2.43107 0.00000 0.00000 0.00014 0.00014 2.43121 A36 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00000 D2 -2.96277 0.00001 0.00000 0.00037 0.00037 -2.96240 D3 2.96224 0.00000 0.00000 0.00024 0.00024 2.96247 D4 -0.00030 0.00001 0.00000 0.00037 0.00037 0.00007 D5 -0.02510 0.00000 0.00000 -0.00020 -0.00020 -0.02531 D6 3.13360 0.00000 0.00000 -0.00012 -0.00012 3.13348 D7 -2.98460 -0.00001 0.00000 -0.00022 -0.00022 -2.98482 D8 0.17410 0.00000 0.00000 -0.00014 -0.00014 0.17397 D9 0.64286 0.00001 0.00000 0.00012 0.00012 0.64298 D10 -0.79336 0.00000 0.00000 0.00007 0.00007 -0.79329 D11 -2.86180 0.00000 0.00000 0.00018 0.00018 -2.86163 D12 -2.68410 0.00001 0.00000 0.00012 0.00012 -2.68398 D13 2.16287 0.00001 0.00000 0.00007 0.00007 2.16294 D14 0.09442 0.00000 0.00000 0.00018 0.00018 0.09460 D15 0.02541 0.00000 0.00000 -0.00013 -0.00013 0.02528 D16 -3.13330 0.00000 0.00000 -0.00012 -0.00012 -3.13343 D17 2.98501 -0.00001 0.00000 -0.00027 -0.00027 2.98474 D18 -0.17371 -0.00001 0.00000 -0.00026 -0.00026 -0.17397 D19 -0.64249 0.00000 0.00000 -0.00019 -0.00019 -0.64269 D20 2.86184 0.00000 0.00000 -0.00017 -0.00017 2.86168 D21 2.68439 0.00000 0.00000 -0.00006 -0.00006 2.68434 D22 -0.09445 0.00000 0.00000 -0.00003 -0.00003 -0.09449 D23 -0.02590 0.00000 0.00000 -0.00002 -0.00002 -0.02592 D24 3.12075 0.00000 0.00000 0.00001 0.00001 3.12076 D25 3.13355 0.00000 0.00000 -0.00002 -0.00002 3.13352 D26 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D27 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D28 -3.13680 0.00000 0.00000 0.00004 0.00004 -3.13677 D29 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D30 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D31 0.02592 0.00000 0.00000 0.00006 0.00006 0.02598 D32 -3.13351 0.00000 0.00000 -0.00003 -0.00003 -3.13354 D33 -3.12075 0.00000 0.00000 0.00008 0.00008 -3.12067 D34 0.00300 0.00000 0.00000 -0.00001 -0.00001 0.00299 D35 1.34703 -0.00001 0.00000 -0.00029 -0.00029 1.34674 D36 2.68187 -0.00001 0.00000 -0.00044 -0.00044 2.68142 D37 -1.02126 -0.00001 0.00000 -0.00049 -0.00049 -1.02175 D38 -2.75350 -0.00001 0.00000 -0.00030 -0.00030 -2.75380 D39 -1.41867 0.00000 0.00000 -0.00045 -0.00045 -1.41912 D40 1.16139 0.00000 0.00000 -0.00050 -0.00050 1.16089 D41 1.51413 0.00001 0.00000 0.00016 0.00016 1.51429 D42 -1.96046 0.00001 0.00000 0.00014 0.00014 -1.96032 D43 -1.69514 0.00001 0.00000 0.00039 0.00039 -1.69475 D44 -2.10929 0.00000 0.00000 0.00034 0.00034 -2.10896 D45 2.65111 0.00001 0.00000 0.00023 0.00023 2.65134 D46 0.06904 0.00000 0.00000 0.00029 0.00029 0.06932 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002395 0.001800 NO RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-3.880186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633162 -0.594860 -0.779126 2 6 0 0.695851 0.838466 -0.509361 3 6 0 1.860936 1.350120 0.200945 4 6 0 2.873903 0.532676 0.577072 5 6 0 2.811726 -0.889004 0.309475 6 6 0 1.739513 -1.425691 -0.321491 7 6 0 -0.531116 -1.150739 -1.252587 8 6 0 -0.409727 1.624321 -0.730207 9 1 0 1.890029 2.420906 0.402029 10 1 0 3.755279 0.914573 1.091284 11 1 0 3.649520 -1.504323 0.635921 12 1 0 1.675026 -2.494810 -0.523209 13 1 0 -1.197461 -0.662134 -1.957161 14 1 0 -1.103878 1.482674 -1.553153 15 16 0 -1.815040 0.045136 0.337402 16 8 0 -3.120393 0.205729 -0.212990 17 8 0 -1.447062 -0.224733 1.686232 18 1 0 -0.484204 2.619970 -0.308071 19 1 0 -0.696038 -2.221610 -1.219362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500184 1.457309 0.000000 4 C 2.851584 2.453111 1.354912 0.000000 5 C 2.453103 2.851592 2.435048 1.447981 0.000000 6 C 1.457300 2.500187 2.827157 2.435048 1.354914 7 C 1.374303 2.452503 3.753527 4.216122 3.699072 8 C 2.452503 1.374279 2.469441 3.699039 4.216100 9 H 3.474145 2.181928 1.089891 2.136366 3.437092 10 H 3.940106 3.453688 2.137976 1.089534 2.180461 11 H 3.453679 3.940114 3.396481 2.180462 1.089533 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.177952 2.816480 4.249751 4.942258 4.611149 14 H 2.816482 2.177964 3.447398 4.611192 4.942286 15 S 2.765850 2.766036 3.903128 4.720310 4.720208 16 O 3.879514 3.879680 5.127828 6.054971 6.054870 17 O 3.246893 3.247014 3.953365 4.524891 4.524820 18 H 3.435918 2.146347 2.715014 4.051809 4.853599 19 H 2.146368 3.435917 4.616563 4.853632 4.051863 6 7 8 9 10 6 C 0.000000 7 C 2.469472 0.000000 8 C 3.753512 2.826406 0.000000 9 H 3.916944 4.621292 2.684284 0.000000 10 H 3.396481 5.304001 4.600961 2.494649 0.000000 11 H 2.137978 4.601000 5.303980 4.307893 2.463656 12 H 1.089891 2.684321 4.621285 5.006651 4.307892 13 H 3.447355 1.085899 2.711792 4.960192 6.025667 14 H 4.249759 2.711689 1.085886 3.696821 5.561222 15 S 3.902861 2.367836 2.368231 4.401817 5.687945 16 O 5.127572 3.102438 3.102842 5.512675 7.034093 17 O 3.953165 3.214514 3.214691 4.448006 5.358763 18 H 4.616544 3.887488 1.084003 2.486131 4.779100 19 H 2.715064 1.084006 3.887471 5.556043 5.915147 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561168 3.696770 0.000000 14 H 6.025694 4.960188 2.184532 0.000000 15 S 5.687826 4.401425 2.479245 2.479206 0.000000 16 O 7.033964 5.512276 2.737332 2.737327 1.425716 17 O 5.358699 4.447731 3.678034 3.677856 1.423931 18 H 5.915116 5.556036 3.741716 1.796571 2.969433 19 H 4.779169 2.486205 1.796591 3.741586 2.968808 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 3.575905 3.605091 0.000000 19 H 3.575228 3.604724 4.931149 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 0.656052 -0.729786 -0.645311 2 6 0 0.656197 0.730052 -0.645157 3 6 0 1.801885 1.413529 -0.058636 4 6 0 2.852986 0.723777 0.446554 5 6 0 2.852845 -0.724204 0.446378 6 6 0 1.801587 -1.413628 -0.058938 7 6 0 -0.485262 -1.412908 -0.990932 8 6 0 -0.484965 1.413498 -0.990547 9 1 0 1.784268 2.503278 -0.058698 10 1 0 3.719765 1.231478 0.868474 11 1 0 3.719556 -1.232178 0.868110 12 1 0 1.783766 -2.503373 -0.059280 13 1 0 -1.177546 -1.091840 -1.763483 14 1 0 -1.177550 1.092692 -1.762918 15 16 0 -1.810871 -0.000083 0.370439 16 8 0 -3.125763 0.000019 -0.180675 17 8 0 -1.422151 -0.000181 1.740284 18 1 0 -0.601197 2.465862 -0.757986 19 1 0 -0.601765 -2.465287 -0.758566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053138 0.7010768 0.6545962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7091781480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 0.000056 0.000028 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174460236E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018153 -0.000010666 -0.000007396 2 6 -0.000017761 0.000007722 0.000005676 3 6 0.000005254 -0.000000924 0.000004450 4 6 -0.000002317 0.000005414 -0.000000200 5 6 -0.000002224 -0.000004446 -0.000002836 6 6 0.000004648 -0.000000807 0.000001262 7 6 0.000017989 0.000000954 -0.000004851 8 6 0.000007357 -0.000000850 -0.000010219 9 1 0.000000067 0.000000147 -0.000000127 10 1 0.000000786 0.000000276 -0.000001107 11 1 -0.000000191 -0.000000249 0.000000691 12 1 -0.000000924 -0.000000408 0.000001511 13 1 0.000001143 -0.000000762 0.000001516 14 1 0.000003925 0.000002711 -0.000002984 15 16 0.000001402 0.000008482 0.000012903 16 8 -0.000000725 -0.000000693 -0.000001568 17 8 0.000002220 -0.000003569 -0.000001010 18 1 -0.000002647 -0.000002599 0.000003435 19 1 0.000000151 0.000000267 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018153 RMS 0.000005747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019886 RMS 0.000003360 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05868 0.00491 0.00675 0.00695 0.00827 Eigenvalues --- 0.01010 0.01100 0.01536 0.01721 0.01929 Eigenvalues --- 0.02110 0.02206 0.02247 0.02332 0.02717 Eigenvalues --- 0.02836 0.02977 0.03035 0.03186 0.03806 Eigenvalues --- 0.04011 0.07116 0.07919 0.09227 0.10403 Eigenvalues --- 0.10639 0.10928 0.11069 0.11105 0.13661 Eigenvalues --- 0.14687 0.14782 0.16160 0.23337 0.24862 Eigenvalues --- 0.25957 0.26192 0.27137 0.27431 0.27623 Eigenvalues --- 0.27960 0.30757 0.38041 0.38680 0.41885 Eigenvalues --- 0.50341 0.53218 0.62926 0.65374 0.66844 Eigenvalues --- 0.71810 Eigenvectors required to have negative eigenvalues: R14 D19 A27 D9 D21 1 0.46755 0.35017 0.31416 -0.31151 0.28687 R19 D12 D41 D10 D45 1 0.25631 -0.24588 -0.22051 -0.13095 0.11396 RFO step: Lambda0=2.430369309D-10 Lambda=-1.35750934D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012860 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00001 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59701 -0.00001 0.00000 0.00001 0.00001 2.59702 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47456 0.00000 0.00000 0.00030 0.00030 4.47486 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68509 0.00001 0.00000 0.00020 0.00020 4.68529 R19 4.68502 0.00000 0.00000 0.00009 0.00009 4.68511 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A5 2.09117 0.00000 0.00000 -0.00001 -0.00001 2.09116 A6 2.11849 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A20 1.59455 -0.00001 0.00000 -0.00017 -0.00017 1.59437 A21 2.11520 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95091 0.00000 0.00000 0.00001 0.00001 1.95093 A23 1.97779 0.00000 0.00000 0.00009 0.00009 1.97788 A24 2.16694 0.00000 0.00000 0.00000 0.00000 2.16694 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11520 A26 1.95090 0.00000 0.00000 -0.00001 -0.00001 1.95089 A27 1.24622 -0.00001 0.00000 -0.00029 -0.00029 1.24593 A28 1.18667 0.00000 0.00000 -0.00001 -0.00001 1.18666 A29 1.86933 0.00000 0.00000 0.00003 0.00003 1.86936 A30 1.98257 0.00000 0.00000 -0.00012 -0.00012 1.98245 A31 0.91246 0.00000 0.00000 0.00000 0.00000 0.91246 A32 1.47356 0.00000 0.00000 0.00006 0.00006 1.47361 A33 2.43143 0.00000 0.00000 -0.00015 -0.00015 2.43128 A34 1.47358 0.00000 0.00000 0.00002 0.00002 1.47360 A35 2.43121 0.00000 0.00000 0.00007 0.00007 2.43127 A36 2.24419 0.00000 0.00000 0.00001 0.00001 2.24420 D1 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D2 -2.96240 0.00000 0.00000 0.00004 0.00004 -2.96237 D3 2.96247 0.00000 0.00000 0.00005 0.00005 2.96253 D4 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D5 -0.02531 0.00000 0.00000 -0.00010 -0.00010 -0.02541 D6 3.13348 0.00000 0.00000 -0.00014 -0.00014 3.13334 D7 -2.98482 0.00000 0.00000 -0.00007 -0.00007 -2.98489 D8 0.17397 0.00000 0.00000 -0.00011 -0.00011 0.17386 D9 0.64298 0.00000 0.00000 -0.00013 -0.00013 0.64285 D10 -0.79329 0.00000 0.00000 0.00003 0.00003 -0.79326 D11 -2.86163 0.00000 0.00000 0.00005 0.00005 -2.86158 D12 -2.68398 -0.00001 0.00000 -0.00016 -0.00016 -2.68414 D13 2.16294 0.00000 0.00000 0.00000 0.00000 2.16293 D14 0.09460 0.00000 0.00000 0.00001 0.00001 0.09461 D15 0.02528 0.00000 0.00000 0.00000 0.00000 0.02528 D16 -3.13343 0.00000 0.00000 -0.00005 -0.00005 -3.13348 D17 2.98474 0.00000 0.00000 0.00005 0.00005 2.98478 D18 -0.17397 0.00000 0.00000 0.00000 0.00000 -0.17397 D19 -0.64269 0.00000 0.00000 -0.00018 -0.00018 -0.64286 D20 2.86168 0.00000 0.00000 -0.00012 -0.00012 2.86156 D21 2.68434 0.00000 0.00000 -0.00023 -0.00023 2.68411 D22 -0.09449 0.00000 0.00000 -0.00017 -0.00017 -0.09465 D23 -0.02592 0.00000 0.00000 -0.00008 -0.00008 -0.02600 D24 3.12076 0.00000 0.00000 -0.00009 -0.00009 3.12068 D25 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13350 D26 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00301 D27 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D28 -3.13677 0.00000 0.00000 0.00011 0.00011 -3.13666 D29 3.13665 0.00000 0.00000 0.00008 0.00008 3.13673 D30 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D31 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D32 -3.13354 0.00000 0.00000 0.00007 0.00007 -3.13348 D33 -3.12067 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D34 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D35 1.34674 0.00000 0.00000 0.00008 0.00008 1.34682 D36 2.68142 0.00000 0.00000 0.00009 0.00009 2.68151 D37 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D38 -2.75380 0.00000 0.00000 0.00002 0.00002 -2.75378 D39 -1.41912 0.00000 0.00000 0.00003 0.00003 -1.41909 D40 1.16089 0.00000 0.00000 -0.00007 -0.00007 1.16082 D41 1.51429 0.00000 0.00000 0.00017 0.00017 1.51446 D42 -1.96032 0.00000 0.00000 0.00011 0.00011 -1.96021 D43 -1.69475 0.00000 0.00000 -0.00010 -0.00010 -1.69485 D44 -2.10896 0.00000 0.00000 -0.00007 -0.00007 -2.10903 D45 2.65134 0.00000 0.00000 -0.00013 -0.00013 2.65121 D46 0.06932 0.00000 0.00000 -0.00031 -0.00031 0.06901 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.666032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8134 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.152 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3609 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1923 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7792 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3192 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1566 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1925 -DE/DX = 0.0 ! ! A26 A(14,8,18) 111.7784 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.403 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.991 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1047 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5927 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2802 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.4286 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3106 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.4299 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.2978 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7332 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.45 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5352 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0176 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9676 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8401 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4523 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9592 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7806 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9271 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5321 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0128 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9678 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8232 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) 163.9621 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.8011 -DE/DX = 0.0 ! ! D22 D(3,2,8,18) -5.4137 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.485 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8066 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5377 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0024 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7235 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.717 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0042 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4887 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5388 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.801 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1715 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1626 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6343 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.542 -DE/DX = 0.0 ! ! D38 D(19,7,15,14) -157.7811 -DE/DX = 0.0 ! ! D39 D(19,7,15,16) -81.3094 -DE/DX = 0.0 ! ! D40 D(19,7,15,17) 66.5143 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7625 -DE/DX = 0.0 ! ! D42 D(18,8,14,15) -112.318 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1021 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8344 -DE/DX = 0.0 ! ! D45 D(8,14,15,16) 151.9105 -DE/DX = 0.0 ! ! D46 D(8,14,15,17) 3.9719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633162 -0.594860 -0.779126 2 6 0 0.695851 0.838466 -0.509361 3 6 0 1.860936 1.350120 0.200945 4 6 0 2.873903 0.532676 0.577072 5 6 0 2.811726 -0.889004 0.309475 6 6 0 1.739513 -1.425691 -0.321491 7 6 0 -0.531116 -1.150739 -1.252587 8 6 0 -0.409727 1.624321 -0.730207 9 1 0 1.890029 2.420906 0.402029 10 1 0 3.755279 0.914573 1.091284 11 1 0 3.649520 -1.504323 0.635921 12 1 0 1.675026 -2.494810 -0.523209 13 1 0 -1.197461 -0.662134 -1.957161 14 1 0 -1.103878 1.482674 -1.553153 15 16 0 -1.815040 0.045136 0.337402 16 8 0 -3.120393 0.205729 -0.212990 17 8 0 -1.447062 -0.224733 1.686232 18 1 0 -0.484204 2.619970 -0.308071 19 1 0 -0.696038 -2.221610 -1.219362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500184 1.457309 0.000000 4 C 2.851584 2.453111 1.354912 0.000000 5 C 2.453103 2.851592 2.435048 1.447981 0.000000 6 C 1.457300 2.500187 2.827157 2.435048 1.354914 7 C 1.374303 2.452503 3.753527 4.216122 3.699072 8 C 2.452503 1.374279 2.469441 3.699039 4.216100 9 H 3.474145 2.181928 1.089891 2.136366 3.437092 10 H 3.940106 3.453688 2.137976 1.089534 2.180461 11 H 3.453679 3.940114 3.396481 2.180462 1.089533 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.177952 2.816480 4.249751 4.942258 4.611149 14 H 2.816482 2.177964 3.447398 4.611192 4.942286 15 S 2.765850 2.766036 3.903128 4.720310 4.720208 16 O 3.879514 3.879680 5.127828 6.054971 6.054870 17 O 3.246893 3.247014 3.953365 4.524891 4.524820 18 H 3.435918 2.146347 2.715014 4.051809 4.853599 19 H 2.146368 3.435917 4.616563 4.853632 4.051863 6 7 8 9 10 6 C 0.000000 7 C 2.469472 0.000000 8 C 3.753512 2.826406 0.000000 9 H 3.916944 4.621292 2.684284 0.000000 10 H 3.396481 5.304001 4.600961 2.494649 0.000000 11 H 2.137978 4.601000 5.303980 4.307893 2.463656 12 H 1.089891 2.684321 4.621285 5.006651 4.307892 13 H 3.447355 1.085899 2.711792 4.960192 6.025667 14 H 4.249759 2.711689 1.085886 3.696821 5.561222 15 S 3.902861 2.367836 2.368231 4.401817 5.687945 16 O 5.127572 3.102438 3.102842 5.512675 7.034093 17 O 3.953165 3.214514 3.214691 4.448006 5.358763 18 H 4.616544 3.887488 1.084003 2.486131 4.779100 19 H 2.715064 1.084006 3.887471 5.556043 5.915147 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561168 3.696770 0.000000 14 H 6.025694 4.960188 2.184532 0.000000 15 S 5.687826 4.401425 2.479245 2.479206 0.000000 16 O 7.033964 5.512276 2.737332 2.737327 1.425716 17 O 5.358699 4.447731 3.678034 3.677856 1.423931 18 H 5.915116 5.556036 3.741716 1.796571 2.969433 19 H 4.779169 2.486205 1.796591 3.741586 2.968808 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 3.575905 3.605091 0.000000 19 H 3.575228 3.604724 4.931149 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 0.656052 -0.729786 -0.645311 2 6 0 0.656197 0.730052 -0.645157 3 6 0 1.801885 1.413529 -0.058636 4 6 0 2.852986 0.723777 0.446554 5 6 0 2.852845 -0.724204 0.446378 6 6 0 1.801587 -1.413628 -0.058938 7 6 0 -0.485262 -1.412908 -0.990932 8 6 0 -0.484965 1.413498 -0.990547 9 1 0 1.784268 2.503278 -0.058698 10 1 0 3.719765 1.231478 0.868474 11 1 0 3.719556 -1.232178 0.868110 12 1 0 1.783766 -2.503373 -0.059280 13 1 0 -1.177546 -1.091840 -1.763483 14 1 0 -1.177550 1.092692 -1.762918 15 16 0 -1.810871 -0.000083 0.370439 16 8 0 -3.125763 0.000019 -0.180675 17 8 0 -1.422151 -0.000181 1.740284 18 1 0 -0.601197 2.465862 -0.757986 19 1 0 -0.601765 -2.465287 -0.758566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053138 0.7010768 0.6545962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948750 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172162 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659612 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672875 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834118 Mulliken charges: 1 1 C 0.051175 2 C 0.051250 3 C -0.172181 4 C -0.125507 5 C -0.125520 6 C -0.172162 7 C -0.412621 8 C -0.412652 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175709 14 H 0.175701 15 S 1.340388 16 O -0.672875 17 O -0.643900 18 H 0.165886 19 H 0.165882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051175 2 C 0.051250 3 C -0.016693 4 C 0.024720 5 C 0.024708 6 C -0.016677 7 C -0.071030 8 C -0.071065 15 S 1.340388 16 O -0.672875 17 O -0.643900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= -0.0002 Z= -1.9526 Tot= 3.7682 N-N= 3.377091781480D+02 E-N=-6.035172844607D+02 KE=-3.434119204651D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|ST3515|22-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6331620056,-0.5948600011,-0. 7791260367|C,0.6958511005,0.8384663404,-0.5093613032|C,1.8609360786,1. 350120439,0.2009453003|C,2.8739026382,0.5326762589,0.5770719133|C,2.81 17262092,-0.8890043242,0.3094750938|C,1.7395132331,-1.4256914034,-0.32 14913723|C,-0.5311157633,-1.1507390232,-1.252586905|C,-0.4097266345,1. 6243207252,-0.7302067163|H,1.8900286369,2.4209062127,0.4020287466|H,3. 7552793017,0.9145732607,1.0912840915|H,3.6495203694,-1.5043231153,0.63 59209262|H,1.6750258923,-2.4948099966,-0.5232085016|H,-1.1974614312,-0 .6621336909,-1.9571612832|H,-1.1038776481,1.4826738766,-1.5531525121|S ,-1.8150404473,0.0451362269,0.3374022811|O,-3.1203931205,0.2057285286, -0.2129899697|O,-1.4470621789,-0.2247334334,1.6862317897|H,-0.48420399 59,2.6199703114,-0.3080710566|H,-0.6960382457,-2.2216101923,-1.2193624 858||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.917e-009|R MSF=5.747e-006|Dipole=1.2780725,0.0845589,-0.74652|PG=C01 [X(C8H8O2S1) ]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:20:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6331620056,-0.5948600011,-0.7791260367 C,0,0.6958511005,0.8384663404,-0.5093613032 C,0,1.8609360786,1.350120439,0.2009453003 C,0,2.8739026382,0.5326762589,0.5770719133 C,0,2.8117262092,-0.8890043242,0.3094750938 C,0,1.7395132331,-1.4256914034,-0.3214913723 C,0,-0.5311157633,-1.1507390232,-1.252586905 C,0,-0.4097266345,1.6243207252,-0.7302067163 H,0,1.8900286369,2.4209062127,0.4020287466 H,0,3.7552793017,0.9145732607,1.0912840915 H,0,3.6495203694,-1.5043231153,0.6359209262 H,0,1.6750258923,-2.4948099966,-0.5232085016 H,0,-1.1974614312,-0.6621336909,-1.9571612832 H,0,-1.1038776481,1.4826738766,-1.5531525121 S,0,-1.8150404473,0.0451362269,0.3374022811 O,0,-3.1203931205,0.2057285286,-0.2129899697 O,0,-1.4470621789,-0.2247334334,1.6862317897 H,0,-0.4842039959,2.6199703114,-0.3080710566 H,0,-0.6960382457,-2.2216101923,-1.2193624858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.978 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8134 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8152 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3807 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.152 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3609 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1923 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7792 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3192 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1566 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 121.1925 calculate D2E/DX2 analytically ! ! A26 A(14,8,18) 111.7784 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 71.403 calculate D2E/DX2 analytically ! ! A28 A(7,15,14) 67.991 calculate D2E/DX2 analytically ! ! A29 A(7,15,16) 107.1047 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 113.5927 calculate D2E/DX2 analytically ! ! A31 A(13,15,14) 52.2802 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 84.4286 calculate D2E/DX2 analytically ! ! A33 A(13,15,17) 139.3106 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 84.4299 calculate D2E/DX2 analytically ! ! A35 A(14,15,17) 139.2978 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7332 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7372 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0038 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.45 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5352 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0176 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9676 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8401 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4523 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9592 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7806 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9271 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5321 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0128 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9678 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8232 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) 163.9621 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 153.8011 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,18) -5.4137 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -1.485 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 178.8066 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.5377 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.1707 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0024 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -179.7235 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 179.717 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0042 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4887 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -179.5388 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.801 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1715 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,14) 77.1626 calculate D2E/DX2 analytically ! ! D36 D(1,7,15,16) 153.6343 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,17) -58.542 calculate D2E/DX2 analytically ! ! D38 D(19,7,15,14) -157.7811 calculate D2E/DX2 analytically ! ! D39 D(19,7,15,16) -81.3094 calculate D2E/DX2 analytically ! ! D40 D(19,7,15,17) 66.5143 calculate D2E/DX2 analytically ! ! D41 D(2,8,14,15) 86.7625 calculate D2E/DX2 analytically ! ! D42 D(18,8,14,15) -112.318 calculate D2E/DX2 analytically ! ! D43 D(8,14,15,7) -97.1021 calculate D2E/DX2 analytically ! ! D44 D(8,14,15,13) -120.8344 calculate D2E/DX2 analytically ! ! D45 D(8,14,15,16) 151.9105 calculate D2E/DX2 analytically ! ! D46 D(8,14,15,17) 3.9719 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 0.633162 -0.594860 -0.779126 2 6 0 0.695851 0.838466 -0.509361 3 6 0 1.860936 1.350120 0.200945 4 6 0 2.873903 0.532676 0.577072 5 6 0 2.811726 -0.889004 0.309475 6 6 0 1.739513 -1.425691 -0.321491 7 6 0 -0.531116 -1.150739 -1.252587 8 6 0 -0.409727 1.624321 -0.730207 9 1 0 1.890029 2.420906 0.402029 10 1 0 3.755279 0.914573 1.091284 11 1 0 3.649520 -1.504323 0.635921 12 1 0 1.675026 -2.494810 -0.523209 13 1 0 -1.197461 -0.662134 -1.957161 14 1 0 -1.103878 1.482674 -1.553153 15 16 0 -1.815040 0.045136 0.337402 16 8 0 -3.120393 0.205729 -0.212990 17 8 0 -1.447062 -0.224733 1.686232 18 1 0 -0.484204 2.619970 -0.308071 19 1 0 -0.696038 -2.221610 -1.219362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500184 1.457309 0.000000 4 C 2.851584 2.453111 1.354912 0.000000 5 C 2.453103 2.851592 2.435048 1.447981 0.000000 6 C 1.457300 2.500187 2.827157 2.435048 1.354914 7 C 1.374303 2.452503 3.753527 4.216122 3.699072 8 C 2.452503 1.374279 2.469441 3.699039 4.216100 9 H 3.474145 2.181928 1.089891 2.136366 3.437092 10 H 3.940106 3.453688 2.137976 1.089534 2.180461 11 H 3.453679 3.940114 3.396481 2.180462 1.089533 12 H 2.181922 3.474148 3.916944 3.437091 2.136366 13 H 2.177952 2.816480 4.249751 4.942258 4.611149 14 H 2.816482 2.177964 3.447398 4.611192 4.942286 15 S 2.765850 2.766036 3.903128 4.720310 4.720208 16 O 3.879514 3.879680 5.127828 6.054971 6.054870 17 O 3.246893 3.247014 3.953365 4.524891 4.524820 18 H 3.435918 2.146347 2.715014 4.051809 4.853599 19 H 2.146368 3.435917 4.616563 4.853632 4.051863 6 7 8 9 10 6 C 0.000000 7 C 2.469472 0.000000 8 C 3.753512 2.826406 0.000000 9 H 3.916944 4.621292 2.684284 0.000000 10 H 3.396481 5.304001 4.600961 2.494649 0.000000 11 H 2.137978 4.601000 5.303980 4.307893 2.463656 12 H 1.089891 2.684321 4.621285 5.006651 4.307892 13 H 3.447355 1.085899 2.711792 4.960192 6.025667 14 H 4.249759 2.711689 1.085886 3.696821 5.561222 15 S 3.902861 2.367836 2.368231 4.401817 5.687945 16 O 5.127572 3.102438 3.102842 5.512675 7.034093 17 O 3.953165 3.214514 3.214691 4.448006 5.358763 18 H 4.616544 3.887488 1.084003 2.486131 4.779100 19 H 2.715064 1.084006 3.887471 5.556043 5.915147 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561168 3.696770 0.000000 14 H 6.025694 4.960188 2.184532 0.000000 15 S 5.687826 4.401425 2.479245 2.479206 0.000000 16 O 7.033964 5.512276 2.737332 2.737327 1.425716 17 O 5.358699 4.447731 3.678034 3.677856 1.423931 18 H 5.915116 5.556036 3.741716 1.796571 2.969433 19 H 4.779169 2.486205 1.796591 3.741586 2.968808 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 3.575905 3.605091 0.000000 19 H 3.575228 3.604724 4.931149 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 0.656052 -0.729786 -0.645311 2 6 0 0.656197 0.730052 -0.645157 3 6 0 1.801885 1.413529 -0.058636 4 6 0 2.852986 0.723777 0.446554 5 6 0 2.852845 -0.724204 0.446378 6 6 0 1.801587 -1.413628 -0.058938 7 6 0 -0.485262 -1.412908 -0.990932 8 6 0 -0.484965 1.413498 -0.990547 9 1 0 1.784268 2.503278 -0.058698 10 1 0 3.719765 1.231478 0.868474 11 1 0 3.719556 -1.232178 0.868110 12 1 0 1.783766 -2.503373 -0.059280 13 1 0 -1.177546 -1.091840 -1.763483 14 1 0 -1.177550 1.092692 -1.762918 15 16 0 -1.810871 -0.000083 0.370439 16 8 0 -3.125763 0.000019 -0.180675 17 8 0 -1.422151 -0.000181 1.740284 18 1 0 -0.601197 2.465862 -0.757986 19 1 0 -0.601765 -2.465287 -0.758566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053138 0.7010768 0.6545962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7091781480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Method 3 C Reactants TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174460373E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.28D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.83D-09 Max=4.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948750 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125507 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172162 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824299 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659612 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672875 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834118 Mulliken charges: 1 1 C 0.051175 2 C 0.051250 3 C -0.172181 4 C -0.125507 5 C -0.125520 6 C -0.172162 7 C -0.412621 8 C -0.412652 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175709 14 H 0.175701 15 S 1.340388 16 O -0.672875 17 O -0.643900 18 H 0.165886 19 H 0.165882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051175 2 C 0.051250 3 C -0.016693 4 C 0.024720 5 C 0.024708 6 C -0.016677 7 C -0.071030 8 C -0.071065 15 S 1.340388 16 O -0.672875 17 O -0.643900 APT charges: 1 1 C -0.082110 2 C -0.081819 3 C -0.166491 4 C -0.161518 5 C -0.161610 6 C -0.166439 7 C -0.264651 8 C -0.264778 9 H 0.179013 10 H 0.190460 11 H 0.190468 12 H 0.179000 13 H 0.123271 14 H 0.123251 15 S 1.671581 16 O -0.955835 17 O -0.792418 18 H 0.220285 19 H 0.220280 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082110 2 C -0.081819 3 C 0.012522 4 C 0.028942 5 C 0.028858 6 C 0.012560 7 C 0.078900 8 C 0.078758 15 S 1.671581 16 O -0.955835 17 O -0.792418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= -0.0002 Z= -1.9526 Tot= 3.7682 N-N= 3.377091781480D+02 E-N=-6.035172844713D+02 KE=-3.434119204666D+01 Exact polarizability: 160.784 0.008 107.373 19.757 -0.003 61.761 Approx polarizability: 131.066 -0.003 83.334 27.280 0.000 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.6001 -1.8301 -1.3426 -0.0181 0.0925 0.8947 Low frequencies --- 2.0481 73.6267 77.7154 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2225730 77.6758228 29.4606913 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.6001 73.6267 77.7154 Red. masses -- 5.9704 7.6310 6.2031 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.1969 3.4697 1.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9668 149.9207 165.3672 Red. masses -- 6.5305 10.1534 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4800 4.9915 16.5067 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6238 241.4246 287.6633 Red. masses -- 5.2894 13.2132 3.8461 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2503 83.8159 24.9316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2144 410.2173 442.5202 Red. masses -- 3.6333 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4956 0.5069 0.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2658 486.3349 558.3627 Red. masses -- 2.9829 4.8317 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0980 0.3613 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2467 729.4513 741.3407 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3483 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0217 820.6262 859.5399 Red. masses -- 1.2593 5.6162 2.7383 Frc consts -- 0.4905 2.2284 1.1920 IR Inten -- 73.9830 2.3843 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3102 944.5290 955.8808 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6592 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -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 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6697 976.2091 985.6471 Red. masses -- 1.6688 2.9050 1.6946 Frc consts -- 0.8998 1.6311 0.9700 IR Inten -- 21.3126 194.9407 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.05 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.03 -0.22 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1532 1049.1470 1103.5207 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3785 2.1940 3.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.15 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.25 -0.14 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0166 1193.3616 1223.1963 Red. masses -- 1.3488 1.0583 17.7458 Frc consts -- 1.0786 0.8880 15.6437 IR Inten -- 11.2435 1.5607 220.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8145 1304.7063 1314.1213 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4119 56.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7727 1381.9483 1449.3438 Red. masses -- 2.0054 1.9510 6.6484 Frc consts -- 2.1686 2.1953 8.2283 IR Inten -- 0.1100 1.9053 28.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 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 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4011 1640.5931 1652.0035 Red. masses -- 7.0144 9.5786 9.8629 Frc consts -- 9.7048 15.1898 15.8591 IR Inten -- 73.3415 3.5669 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2747 2698.7132 2702.1145 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6942 4.7116 IR Inten -- 0.4874 17.2255 90.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0360 2748.4198 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4799 53.1431 58.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 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 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0079 2761.6551 2770.5812 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7839 IR Inten -- 421.2154 249.4173 21.0929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 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 0.07 -0.55 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 ------------------- - 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 -- 899.979452574.241802757.02995 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00003 Z -0.02125 -0.00003 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70108 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55392 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.81 140.95 215.70 237.93 (Kelvin) 327.50 347.36 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.01 1049.52 1066.62 1169.76 1180.70 1236.68 1286.71 1358.96 1375.30 1376.43 1404.55 1418.12 1474.96 1509.49 1587.72 1676.20 1716.98 1759.90 1825.54 1877.18 1890.73 1949.21 1988.31 2085.28 2204.78 2360.44 2376.86 2488.04 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188675D-43 -43.724285 -100.678886 Total V=0 0.613888D+17 16.788089 38.656003 Vib (Bot) 0.243609D-57 -57.613307 -132.659542 Vib (Bot) 1 0.279979D+01 0.447125 1.029543 Vib (Bot) 2 0.265090D+01 0.423393 0.974898 Vib (Bot) 3 0.209568D+01 0.321326 0.739880 Vib (Bot) 4 0.135254D+01 0.131150 0.301984 Vib (Bot) 5 0.122048D+01 0.086530 0.199242 Vib (Bot) 6 0.866176D+00 -0.062394 -0.143667 Vib (Bot) 7 0.811654D+00 -0.090629 -0.208681 Vib (Bot) 8 0.665626D+00 -0.176770 -0.407027 Vib (Bot) 9 0.498418D+00 -0.302406 -0.696316 Vib (Bot) 10 0.431219D+00 -0.365302 -0.841139 Vib (Bot) 11 0.389867D+00 -0.409084 -0.941950 Vib (Bot) 12 0.381933D+00 -0.418013 -0.962510 Vib (Bot) 13 0.342018D+00 -0.465951 -1.072891 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.792623D+03 2.899067 6.675347 Vib (V=0) 1 0.334408D+01 0.524277 1.207192 Vib (V=0) 2 0.319764D+01 0.504829 1.162413 Vib (V=0) 3 0.265451D+01 0.423984 0.976259 Vib (V=0) 4 0.194200D+01 0.288249 0.663718 Vib (V=0) 5 0.181893D+01 0.259815 0.598246 Vib (V=0) 6 0.150013D+01 0.176129 0.405552 Vib (V=0) 7 0.145330D+01 0.162356 0.373837 Vib (V=0) 8 0.133250D+01 0.124668 0.287058 Vib (V=0) 9 0.120599D+01 0.081343 0.187300 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904707D+06 5.956508 13.715367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018154 -0.000010666 -0.000007397 2 6 -0.000017762 0.000007723 0.000005676 3 6 0.000005255 -0.000000924 0.000004451 4 6 -0.000002317 0.000005416 -0.000000201 5 6 -0.000002224 -0.000004447 -0.000002838 6 6 0.000004649 -0.000000808 0.000001264 7 6 0.000017990 0.000000954 -0.000004851 8 6 0.000007358 -0.000000850 -0.000010219 9 1 0.000000067 0.000000147 -0.000000127 10 1 0.000000786 0.000000276 -0.000001107 11 1 -0.000000191 -0.000000249 0.000000690 12 1 -0.000000924 -0.000000408 0.000001511 13 1 0.000001143 -0.000000762 0.000001516 14 1 0.000003925 0.000002710 -0.000002984 15 16 0.000001397 0.000008484 0.000012900 16 8 -0.000000724 -0.000000695 -0.000001565 17 8 0.000002222 -0.000003569 -0.000001009 18 1 -0.000002646 -0.000002598 0.000003435 19 1 0.000000151 0.000000267 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018154 RMS 0.000005748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019887 RMS 0.000003360 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 --- -0.06033 0.00675 0.00741 0.00815 0.00861 Eigenvalues --- 0.01019 0.01089 0.01639 0.01804 0.01923 Eigenvalues --- 0.02086 0.02223 0.02311 0.02368 0.02589 Eigenvalues --- 0.02790 0.02952 0.03024 0.03044 0.04037 Eigenvalues --- 0.05066 0.07006 0.08165 0.09093 0.10354 Eigenvalues --- 0.10933 0.11052 0.11088 0.11330 0.14041 Eigenvalues --- 0.14794 0.14975 0.16043 0.23156 0.24861 Eigenvalues --- 0.26028 0.26204 0.27013 0.27338 0.27616 Eigenvalues --- 0.27990 0.31300 0.36509 0.39521 0.42925 Eigenvalues --- 0.49753 0.52358 0.58291 0.62964 0.63744 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R14 R19 D19 A27 D9 1 0.48193 0.33383 0.33156 0.30833 -0.27733 D21 D12 D41 R5 R1 1 0.27289 -0.21777 -0.20677 -0.12614 0.11916 Angle between quadratic step and forces= 66.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014187 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00001 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00002 0.00000 -0.00003 -0.00003 2.59703 R4 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47456 0.00000 0.00000 0.00028 0.00028 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 -0.00001 0.00000 0.00001 0.00001 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.68509 0.00001 0.00000 0.00017 0.00017 4.68526 R19 4.68502 0.00000 0.00000 0.00024 0.00024 4.68526 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A20 1.59455 -0.00001 0.00000 -0.00014 -0.00014 1.59440 A21 2.11520 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97779 0.00000 0.00000 0.00009 0.00009 1.97789 A24 2.16694 0.00000 0.00000 -0.00005 -0.00005 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A27 1.24622 -0.00001 0.00000 -0.00034 -0.00034 1.24588 A28 1.18667 0.00000 0.00000 -0.00005 -0.00005 1.18662 A29 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A30 1.98257 0.00000 0.00000 -0.00015 -0.00015 1.98242 A31 0.91246 0.00000 0.00000 -0.00003 -0.00003 0.91243 A32 1.47356 0.00000 0.00000 0.00010 0.00010 1.47366 A33 2.43143 0.00000 0.00000 -0.00018 -0.00018 2.43125 A34 1.47358 0.00000 0.00000 0.00008 0.00008 1.47366 A35 2.43121 0.00000 0.00000 0.00005 0.00005 2.43125 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96240 0.00000 0.00000 -0.00004 -0.00004 -2.96244 D3 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 -0.02531 0.00000 0.00000 -0.00004 -0.00004 -0.02534 D6 3.13348 0.00000 0.00000 -0.00007 -0.00007 3.13341 D7 -2.98482 0.00000 0.00000 -0.00001 -0.00001 -2.98483 D8 0.17397 0.00000 0.00000 -0.00005 -0.00005 0.17392 D9 0.64298 0.00000 0.00000 -0.00008 -0.00008 0.64290 D10 -0.79329 0.00000 0.00000 0.00007 0.00007 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68398 -0.00001 0.00000 -0.00011 -0.00011 -2.68408 D13 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D14 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D15 0.02528 0.00000 0.00000 0.00006 0.00006 0.02534 D16 -3.13343 0.00000 0.00000 0.00002 0.00002 -3.13341 D17 2.98474 0.00000 0.00000 0.00010 0.00010 2.98483 D18 -0.17397 0.00000 0.00000 0.00005 0.00005 -0.17392 D19 -0.64269 0.00000 0.00000 -0.00022 -0.00022 -0.64290 D20 2.86168 0.00000 0.00000 -0.00011 -0.00011 2.86157 D21 2.68434 0.00000 0.00000 -0.00025 -0.00025 2.68408 D22 -0.09449 0.00000 0.00000 -0.00014 -0.00014 -0.09463 D23 -0.02592 0.00000 0.00000 -0.00008 -0.00008 -0.02600 D24 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D25 3.13352 0.00000 0.00000 -0.00004 -0.00004 3.13348 D26 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D28 -3.13677 0.00000 0.00000 0.00007 0.00007 -3.13670 D29 3.13665 0.00000 0.00000 0.00004 0.00004 3.13670 D30 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D31 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D32 -3.13354 0.00000 0.00000 0.00006 0.00006 -3.13348 D33 -3.12067 0.00000 0.00000 -0.00001 -0.00001 -3.12068 D34 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D35 1.34674 0.00000 0.00000 0.00006 0.00006 1.34680 D36 2.68142 0.00000 0.00000 0.00009 0.00009 2.68151 D37 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D38 -2.75380 0.00000 0.00000 0.00001 0.00001 -2.75379 D39 -1.41912 0.00000 0.00000 0.00005 0.00005 -1.41907 D40 1.16089 0.00000 0.00000 -0.00005 -0.00005 1.16084 D41 1.51429 0.00000 0.00000 0.00022 0.00022 1.51451 D42 -1.96032 0.00000 0.00000 0.00011 0.00011 -1.96021 D43 -1.69475 0.00000 0.00000 -0.00016 -0.00016 -1.69491 D44 -2.10896 0.00000 0.00000 -0.00015 -0.00015 -2.10911 D45 2.65134 0.00000 0.00000 -0.00022 -0.00022 2.65112 D46 0.06932 0.00000 0.00000 -0.00046 -0.00046 0.06886 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-6.853061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8134 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.152 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3609 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1923 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7792 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3192 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1566 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1925 -DE/DX = 0.0 ! ! A26 A(14,8,18) 111.7784 -DE/DX = 0.0 ! ! A27 A(8,14,15) 71.403 -DE/DX = 0.0 ! ! A28 A(7,15,14) 67.991 -DE/DX = 0.0 ! ! A29 A(7,15,16) 107.1047 -DE/DX = 0.0 ! ! A30 A(7,15,17) 113.5927 -DE/DX = 0.0 ! ! A31 A(13,15,14) 52.2802 -DE/DX = 0.0 ! ! A32 A(13,15,16) 84.4286 -DE/DX = 0.0 ! ! A33 A(13,15,17) 139.3106 -DE/DX = 0.0 ! ! A34 A(14,15,16) 84.4299 -DE/DX = 0.0 ! ! A35 A(14,15,17) 139.2978 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7332 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.45 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5352 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0176 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9676 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8401 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4523 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9592 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7806 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9271 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4485 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5321 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0128 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9678 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8232 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) 163.9621 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 153.8011 -DE/DX = 0.0 ! ! D22 D(3,2,8,18) -5.4137 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -1.485 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 178.8066 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.5377 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.1707 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0024 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -179.7235 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 179.717 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0042 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.4887 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -179.5388 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -178.801 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1715 -DE/DX = 0.0 ! ! D35 D(1,7,15,14) 77.1626 -DE/DX = 0.0 ! ! D36 D(1,7,15,16) 153.6343 -DE/DX = 0.0 ! ! D37 D(1,7,15,17) -58.542 -DE/DX = 0.0 ! ! D38 D(19,7,15,14) -157.7811 -DE/DX = 0.0 ! ! D39 D(19,7,15,16) -81.3094 -DE/DX = 0.0 ! ! D40 D(19,7,15,17) 66.5143 -DE/DX = 0.0 ! ! D41 D(2,8,14,15) 86.7625 -DE/DX = 0.0 ! ! D42 D(18,8,14,15) -112.318 -DE/DX = 0.0 ! ! D43 D(8,14,15,7) -97.1021 -DE/DX = 0.0 ! ! D44 D(8,14,15,13) -120.8344 -DE/DX = 0.0 ! ! D45 D(8,14,15,16) 151.9105 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:20:18 2018.