Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3852. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.79876 -0.63467 0. C -3.64565 -1.05035 0.57582 C -2.66473 -0.10144 1.09755 C -2.96553 1.32044 0.96495 C -4.21055 1.70231 0.30773 C -5.09064 0.7765 -0.14183 H -1.19047 -1.59056 1.57684 H -5.53781 -1.34405 -0.37288 H -3.41704 -2.10949 0.68733 C -1.44853 -0.53936 1.55694 C -2.0373 2.27071 1.30221 H -4.40801 2.76981 0.2031 H -6.0276 1.05784 -0.61719 H -1.21289 2.09772 1.98434 O -0.62074 1.69151 -0.10286 O 1.17475 -0.14644 0.28358 S -0.09622 0.3364 -0.15266 H -2.14682 3.31021 1.0158 H -0.83292 0.03628 2.24036 Add virtual bond connecting atoms O15 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2073 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.612 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8323 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9935 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6112 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0094 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8582 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1105 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3437 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.066 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.9365 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 107.4992 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.743 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9846 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6107 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7693 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3417 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5742 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5957 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.455 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5235 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8069 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1757 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1317 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2372 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9253 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8394 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.656 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4299 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6914 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9478 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0928 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5464 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5889 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8167 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3769 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2201 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3743 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8142 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.169 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9465 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4976 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3869 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.633 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) 179.4856 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -104.3023 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -76.3099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 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 -4.798762 -0.634675 0.000000 2 6 0 -3.645654 -1.050349 0.575815 3 6 0 -2.664729 -0.101443 1.097546 4 6 0 -2.965527 1.320444 0.964951 5 6 0 -4.210552 1.702309 0.307733 6 6 0 -5.090636 0.776497 -0.141832 7 1 0 -1.190472 -1.590556 1.576836 8 1 0 -5.537815 -1.344053 -0.372877 9 1 0 -3.417037 -2.109488 0.687327 10 6 0 -1.448527 -0.539356 1.556940 11 6 0 -2.037299 2.270709 1.302209 12 1 0 -4.408007 2.769809 0.203102 13 1 0 -6.027605 1.057837 -0.617186 14 1 0 -1.212889 2.097717 1.984335 15 8 0 -0.620743 1.691508 -0.102859 16 8 0 1.174749 -0.146437 0.283576 17 16 0 -0.096221 0.336404 -0.152656 18 1 0 -2.146819 3.310205 1.015801 19 1 0 -0.832923 0.036275 2.240360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848574 2.496930 1.459391 0.000000 5 C 2.429441 2.822783 2.503377 1.458713 0.000000 6 C 1.448003 2.437285 2.862143 2.457018 1.354173 7 H 4.052145 2.705880 2.149560 3.463978 4.644832 8 H 1.090162 2.136949 3.458446 3.937765 3.391928 9 H 2.134632 1.089255 2.183230 3.470644 3.911976 10 C 3.695568 2.459896 1.371845 2.471962 3.770194 11 C 4.214580 3.760835 2.462247 1.370530 2.456642 12 H 3.432849 3.913273 3.476081 2.182160 1.090639 13 H 2.180727 3.397262 3.948819 3.456652 2.138341 14 H 4.925651 4.220497 2.780385 2.171414 3.457358 15 O 4.783048 4.138655 2.972125 2.603059 3.613230 16 O 6.000135 4.913120 3.925069 4.444986 5.693849 17 S 4.804185 3.879720 2.889974 3.232692 4.359515 18 H 4.860734 4.631903 3.451703 2.152212 2.710292 19 H 4.604049 3.444259 2.163447 2.797098 4.233095 6 7 8 9 10 6 C 0.000000 7 H 4.875248 0.000000 8 H 2.179469 4.770905 0.000000 9 H 3.437637 2.453183 2.491510 0.000000 10 C 4.228741 1.082594 4.592821 2.663939 0.000000 11 C 3.693344 3.962563 5.303398 4.633345 2.882361 12 H 2.135007 5.590390 4.304890 5.002403 4.641333 13 H 1.087669 5.935114 2.463464 4.306828 5.314678 14 H 4.615531 3.710784 6.008928 4.923522 2.681855 15 O 4.562752 3.730672 5.784906 4.784477 2.901192 16 O 6.347269 3.058148 6.850090 5.010098 2.942349 17 S 5.013779 2.810997 5.699419 4.209012 2.349129 18 H 4.052882 5.024621 5.923630 5.576237 3.949628 19 H 4.934662 1.792954 5.556107 3.700521 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660337 0.000000 13 H 4.591043 2.495359 0.000000 14 H 1.083916 3.719311 5.570525 0.000000 15 O 2.077576 3.949647 5.468110 2.207266 0.000000 16 O 4.146982 6.299058 7.357687 3.691832 2.598300 17 S 3.102572 4.963821 5.993127 2.985951 1.453929 18 H 1.083779 2.462819 4.774967 1.811190 2.490078 19 H 2.706168 4.940026 6.016135 2.111745 2.876715 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 4.849468 3.796543 0.000000 19 H 2.809472 2.521772 3.734232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718635 -1.139625 -0.451149 2 6 0 -1.565527 -1.555299 0.124666 3 6 0 -0.584602 -0.606393 0.646397 4 6 0 -0.885400 0.815494 0.513802 5 6 0 -2.130425 1.197359 -0.143416 6 6 0 -3.010509 0.271547 -0.592981 7 1 0 0.889655 -2.095506 1.125687 8 1 0 -3.457688 -1.849003 -0.824026 9 1 0 -1.336910 -2.614438 0.236178 10 6 0 0.631600 -1.044306 1.105791 11 6 0 0.042828 1.765759 0.851060 12 1 0 -2.327880 2.264859 -0.248047 13 1 0 -3.947478 0.552887 -1.068335 14 1 0 0.867238 1.592767 1.533186 15 8 0 1.459384 1.186558 -0.554008 16 8 0 3.254876 -0.651387 -0.167573 17 16 0 1.983906 -0.168546 -0.603805 18 1 0 -0.066692 2.805255 0.564652 19 1 0 1.247204 -0.468675 1.789211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112223 0.6908694 0.5919542 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.7850713426 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172113917 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239617. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.59D-01 1.68D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.56D-02 4.96D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.47D-04 3.08D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 7.35D-07 1.07D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.24D-09 4.02D-06. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.99D-12 1.31D-07. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.09D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 327 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.01904 -19.16941 -19.14261 -10.23156 -10.22382 Alpha occ. eigenvalues -- -10.21389 -10.21034 -10.20907 -10.20884 -10.20548 Alpha occ. eigenvalues -- -10.20316 -8.05965 -6.02426 -6.02203 -6.01802 Alpha occ. eigenvalues -- -1.10142 -1.01754 -0.87461 -0.80072 -0.78702 Alpha occ. eigenvalues -- -0.71989 -0.67143 -0.61002 -0.60314 -0.57171 Alpha occ. eigenvalues -- -0.52320 -0.50328 -0.48483 -0.46911 -0.45221 Alpha occ. eigenvalues -- -0.44998 -0.43757 -0.43391 -0.42433 -0.40572 Alpha occ. eigenvalues -- -0.37863 -0.36944 -0.34871 -0.34375 -0.32426 Alpha occ. eigenvalues -- -0.30663 -0.27684 -0.25685 -0.20771 Alpha virt. eigenvalues -- -0.08412 -0.04293 0.00734 0.03727 0.07755 Alpha virt. eigenvalues -- 0.08765 0.09801 0.11073 0.13783 0.14179 Alpha virt. eigenvalues -- 0.15635 0.16394 0.17041 0.18757 0.21067 Alpha virt. eigenvalues -- 0.23450 0.27186 0.30382 0.31020 0.31797 Alpha virt. eigenvalues -- 0.32999 0.35860 0.39788 0.41954 0.46776 Alpha virt. eigenvalues -- 0.47130 0.48065 0.48824 0.50320 0.51444 Alpha virt. eigenvalues -- 0.54613 0.56255 0.56845 0.58374 0.59319 Alpha virt. eigenvalues -- 0.60856 0.61883 0.62875 0.63929 0.64994 Alpha virt. eigenvalues -- 0.65627 0.67648 0.69461 0.71884 0.76632 Alpha virt. eigenvalues -- 0.79870 0.80729 0.81281 0.82407 0.82737 Alpha virt. eigenvalues -- 0.82987 0.85141 0.86344 0.88121 0.90585 Alpha virt. eigenvalues -- 0.92456 0.94016 0.94904 0.96923 1.00174 Alpha virt. eigenvalues -- 1.01088 1.01283 1.04946 1.06781 1.08210 Alpha virt. eigenvalues -- 1.08951 1.11236 1.13813 1.17475 1.17784 Alpha virt. eigenvalues -- 1.19432 1.22744 1.26176 1.28052 1.32978 Alpha virt. eigenvalues -- 1.35593 1.37640 1.41739 1.43422 1.44774 Alpha virt. eigenvalues -- 1.45867 1.47579 1.49714 1.53254 1.62428 Alpha virt. eigenvalues -- 1.67374 1.69848 1.73918 1.78819 1.79601 Alpha virt. eigenvalues -- 1.81266 1.81617 1.85046 1.88328 1.90055 Alpha virt. eigenvalues -- 1.92861 1.94373 1.94947 1.96340 1.97927 Alpha virt. eigenvalues -- 1.99353 2.02840 2.06751 2.07083 2.11125 Alpha virt. eigenvalues -- 2.14987 2.17262 2.19740 2.21782 2.24260 Alpha virt. eigenvalues -- 2.26563 2.28542 2.31705 2.33785 2.34215 Alpha virt. eigenvalues -- 2.38450 2.51413 2.55801 2.59910 2.61397 Alpha virt. eigenvalues -- 2.65060 2.71400 2.75941 2.77735 2.80385 Alpha virt. eigenvalues -- 2.81892 2.83267 2.95456 3.14541 3.36289 Alpha virt. eigenvalues -- 3.76174 3.84857 3.96947 4.06832 4.12286 Alpha virt. eigenvalues -- 4.13471 4.22048 4.28014 4.36841 4.40438 Alpha virt. eigenvalues -- 4.71975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880857 0.564636 -0.015126 -0.036512 -0.023388 0.466987 2 C 0.564636 5.002271 0.447317 -0.010772 -0.058479 -0.026230 3 C -0.015126 0.447317 4.717396 0.465737 -0.017918 -0.036311 4 C -0.036512 -0.010772 0.465737 4.681301 0.434988 -0.016768 5 C -0.023388 -0.058479 -0.017918 0.434988 4.997145 0.567923 6 C 0.466987 -0.026230 -0.036311 -0.016768 0.567923 4.895387 7 H 0.000177 -0.005225 -0.021711 0.003757 -0.000154 0.000017 8 H 0.356748 -0.037155 0.003572 0.000772 0.004458 -0.041287 9 H -0.043075 0.356347 -0.040199 0.004724 0.000391 0.004463 10 C 0.008386 -0.084065 0.414919 -0.074979 0.011943 -0.000494 11 C -0.000476 0.011628 -0.058187 0.487862 -0.076135 0.008166 12 H 0.004548 0.000411 0.004545 -0.041342 0.354967 -0.042088 13 H -0.041505 0.004460 0.000730 0.003417 -0.036604 0.358466 14 H 0.000007 -0.000074 -0.010917 -0.019921 0.004498 -0.000198 15 O 0.000045 -0.000243 -0.004787 -0.020024 -0.000628 0.000009 16 O 0.000000 0.000014 0.002185 0.000199 0.000000 0.000000 17 S 0.000363 -0.001248 -0.041603 -0.012112 0.000081 -0.000056 18 H 0.000021 -0.000173 0.003936 -0.021318 -0.006140 0.000150 19 H -0.000199 0.003819 -0.020066 -0.007053 -0.000055 0.000010 7 8 9 10 11 12 1 C 0.000177 0.356748 -0.043075 0.008386 -0.000476 0.004548 2 C -0.005225 -0.037155 0.356347 -0.084065 0.011628 0.000411 3 C -0.021711 0.003572 -0.040199 0.414919 -0.058187 0.004545 4 C 0.003757 0.000772 0.004724 -0.074979 0.487862 -0.041342 5 C -0.000154 0.004458 0.000391 0.011943 -0.076135 0.354967 6 C 0.000017 -0.041287 0.004463 -0.000494 0.008166 -0.042088 7 H 0.513976 -0.000014 0.006320 0.358292 0.000390 0.000002 8 H -0.000014 0.581194 -0.005654 -0.000198 0.000008 -0.000181 9 H 0.006320 -0.005654 0.587294 -0.009075 -0.000149 0.000016 10 C 0.358292 -0.000198 -0.009075 5.612070 -0.050648 -0.000139 11 C 0.000390 0.000008 -0.000149 -0.050648 5.306610 -0.008775 12 H 0.000002 -0.000181 0.000016 -0.000139 -0.008775 0.589229 13 H 0.000000 -0.004743 -0.000175 0.000007 -0.000200 -0.005610 14 H -0.000074 0.000000 -0.000006 0.005311 0.357026 -0.000012 15 O 0.000708 0.000000 -0.000005 -0.001383 -0.007941 -0.000001 16 O 0.000946 0.000000 0.000002 -0.018931 0.000000 0.000000 17 S -0.007675 -0.000001 0.000047 0.059395 0.004874 0.000002 18 H 0.000001 0.000000 0.000002 0.000461 0.356883 0.006221 19 H -0.033096 0.000002 -0.000014 0.340416 0.007370 -0.000007 13 14 15 16 17 18 1 C -0.041505 0.000007 0.000045 0.000000 0.000363 0.000021 2 C 0.004460 -0.000074 -0.000243 0.000014 -0.001248 -0.000173 3 C 0.000730 -0.010917 -0.004787 0.002185 -0.041603 0.003936 4 C 0.003417 -0.019921 -0.020024 0.000199 -0.012112 -0.021318 5 C -0.036604 0.004498 -0.000628 0.000000 0.000081 -0.006140 6 C 0.358466 -0.000198 0.000009 0.000000 -0.000056 0.000150 7 H 0.000000 -0.000074 0.000708 0.000946 -0.007675 0.000001 8 H -0.004743 0.000000 0.000000 0.000000 -0.000001 0.000000 9 H -0.000175 -0.000006 -0.000005 0.000002 0.000047 0.000002 10 C 0.000007 0.005311 -0.001383 -0.018931 0.059395 0.000461 11 C -0.000200 0.357026 -0.007941 0.000000 0.004874 0.356883 12 H -0.005610 -0.000012 -0.000001 0.000000 0.000002 0.006221 13 H 0.582847 0.000002 0.000000 0.000000 0.000001 -0.000013 14 H 0.000002 0.527791 -0.013688 0.000043 -0.002996 -0.037036 15 O 0.000000 -0.013688 8.435349 -0.016679 0.102129 -0.001089 16 O 0.000000 0.000043 -0.016679 8.285710 0.219475 -0.000004 17 S 0.000001 -0.002996 0.102129 0.219475 14.945399 -0.000348 18 H -0.000013 -0.037036 -0.001089 -0.000004 -0.000348 0.516404 19 H 0.000000 0.006313 -0.003766 0.002302 -0.014435 -0.000148 19 1 C -0.000199 2 C 0.003819 3 C -0.020066 4 C -0.007053 5 C -0.000055 6 C 0.000010 7 H -0.033096 8 H 0.000002 9 H -0.000014 10 C 0.340416 11 C 0.007370 12 H -0.000007 13 H 0.000000 14 H 0.006313 15 O -0.003766 16 O 0.002302 17 S -0.014435 18 H -0.000148 19 H 0.522055 Mulliken charges: 1 1 C -0.122495 2 C -0.167239 3 C 0.206488 4 C 0.178042 5 C -0.156892 6 C -0.138146 7 H 0.183362 8 H 0.142480 9 H 0.138744 10 C -0.571288 11 C -0.338306 12 H 0.138216 13 H 0.138920 14 H 0.183931 15 O -0.468008 16 O -0.475262 17 S 0.748711 18 H 0.182190 19 H 0.196551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019985 2 C -0.028495 3 C 0.206488 4 C 0.178042 5 C -0.018676 6 C 0.000773 10 C -0.191374 11 C 0.027816 15 O -0.468008 16 O -0.475262 17 S 0.748711 APT charges: 1 1 C -0.381795 2 C -0.629520 3 C -0.338675 4 C -0.382960 5 C -0.614556 6 C -0.416341 7 H 0.541292 8 H 0.743853 9 H 0.502265 10 C -0.878750 11 C -0.683413 12 H 0.554287 13 H 0.766369 14 H 0.420529 15 O -0.337635 16 O 0.120743 17 S -0.016290 18 H 0.590713 19 H 0.439884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.362059 2 C -0.127255 3 C -0.338675 4 C -0.382960 5 C -0.060269 6 C 0.350028 10 C 0.102426 11 C 0.327828 15 O -0.337635 16 O 0.120743 17 S -0.016290 Electronic spatial extent (au): = 1934.5698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8203 Y= 0.2647 Z= 1.0155 Tot= 3.9618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8635 YY= -63.5639 ZZ= -69.8209 XY= 1.5711 XZ= 4.6889 YZ= 1.4352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7807 YY= 6.5189 ZZ= 0.2619 XY= 1.5711 XZ= 4.6889 YZ= 1.4352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3706 YYY= 3.8978 ZZZ= -4.3283 XYY= -2.2900 XXY= 7.2098 XXZ= -12.8635 XZZ= 15.9428 YZZ= 1.4644 YYZ= 2.2786 XYZ= 0.2732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1775.1265 YYYY= -519.3148 ZZZZ= -248.7420 XXXY= 42.6984 XXXZ= 38.0772 YYYX= -6.2946 YYYZ= 0.8580 ZZZX= -3.8847 ZZZY= 0.5351 XXYY= -369.1530 XXZZ= -314.8401 YYZZ= -140.5509 XXYZ= 2.6236 YYXZ= 9.4293 ZZXY= 0.4451 N-N= 6.917850713426D+02 E-N=-3.400484736793D+03 KE= 8.528960302004D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 318.480 -24.569 232.620 10.250 2.797 115.294 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 -0.011361480 0.013425270 -0.005757053 2 6 0.019066108 0.004066385 0.008556142 3 6 -0.035123038 0.000838126 -0.001448681 4 6 -0.022466975 -0.008594089 -0.002321375 5 6 0.014875741 0.005916124 0.006063686 6 6 -0.004259425 -0.015446249 -0.001771795 7 1 -0.003115063 -0.003820391 -0.002097315 8 1 0.003053217 -0.000454615 0.001690257 9 1 -0.001026278 0.001420651 -0.000914400 10 6 0.019847852 -0.003069603 0.002597666 11 6 0.008266264 0.009482997 0.010660515 12 1 -0.000452609 -0.002502726 -0.000201466 13 1 0.001505572 0.002060361 0.000896632 14 1 -0.004801169 -0.000540814 0.002774423 15 8 0.002760985 0.065176156 0.001984345 16 8 0.067535008 0.001236555 0.035361428 17 16 -0.048101907 -0.073611133 -0.056955027 18 1 -0.004646707 0.000860515 0.000243176 19 1 -0.001556094 0.003556480 0.000638842 ------------------------------------------------------------------- Cartesian Forces: Max 0.073611133 RMS 0.020954222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076524928 RMS 0.015891886 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02640 0.00248 0.01192 0.01375 0.01592 Eigenvalues --- 0.01831 0.01981 0.02037 0.02183 0.02220 Eigenvalues --- 0.02628 0.02704 0.02835 0.03219 0.03792 Eigenvalues --- 0.05071 0.08639 0.10890 0.11038 0.11395 Eigenvalues --- 0.11704 0.12312 0.12444 0.12714 0.14397 Eigenvalues --- 0.17359 0.18372 0.18701 0.19643 0.20876 Eigenvalues --- 0.23685 0.28255 0.30769 0.32226 0.35073 Eigenvalues --- 0.35337 0.35548 0.35625 0.35772 0.36249 Eigenvalues --- 0.36322 0.37166 0.37353 0.45689 0.53179 Eigenvalues --- 0.54250 0.54877 0.58633 0.67334 0.76690 Eigenvalues --- 0.98115 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.53717 0.37530 -0.32606 0.29024 -0.28192 D35 D36 D37 D38 R18 1 -0.22205 -0.19797 0.18794 0.14729 -0.12360 RFO step: Lambda0=2.020314501D-03 Lambda=-3.96068104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.05530426 RMS(Int)= 0.00431215 Iteration 2 RMS(Cart)= 0.00658480 RMS(Int)= 0.00010111 Iteration 3 RMS(Cart)= 0.00003476 RMS(Int)= 0.00009505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00776 0.00000 0.01098 0.01098 2.57015 R2 2.73633 -0.01053 0.00000 -0.01601 -0.01601 2.72032 R3 2.06011 -0.00235 0.00000 -0.00426 -0.00426 2.05584 R4 2.76110 -0.01453 0.00000 -0.02410 -0.02410 2.73700 R5 2.05839 -0.00169 0.00000 -0.00325 -0.00325 2.05514 R6 2.75785 -0.00683 0.00000 0.00994 0.00994 2.76780 R7 2.59241 0.01490 0.00000 0.01478 0.01478 2.60719 R8 2.75657 -0.01025 0.00000 -0.01652 -0.01653 2.74004 R9 2.58993 0.01458 0.00000 -0.00057 -0.00057 2.58936 R10 2.55902 0.00556 0.00000 0.00749 0.00749 2.56650 R11 2.06101 -0.00235 0.00000 -0.00474 -0.00474 2.05626 R12 2.05540 -0.00116 0.00000 -0.00218 -0.00218 2.05322 R13 2.04581 0.00293 0.00000 0.00434 0.00434 2.05014 R14 2.05049 0.00141 0.00000 -0.00148 -0.00148 2.04901 R15 2.04830 -0.00047 0.00000 -0.00884 -0.00875 2.03955 R16 3.92605 0.03144 0.00000 0.22538 0.22537 4.15142 R17 2.04804 0.00123 0.00000 0.00224 0.00224 2.05028 R18 4.17113 -0.00164 0.00000 0.07361 0.07357 4.24470 R19 2.74753 0.07521 0.00000 0.05040 0.05040 2.79793 R20 2.69827 0.07050 0.00000 0.05543 0.05543 2.75371 A1 2.10879 -0.00118 0.00000 0.00191 0.00191 2.11070 A2 2.12109 -0.00210 0.00000 -0.01558 -0.01558 2.10551 A3 2.05331 0.00328 0.00000 0.01367 0.01367 2.06698 A4 2.12249 -0.00045 0.00000 0.00124 0.00125 2.12373 A5 2.11846 -0.00076 0.00000 -0.00860 -0.00860 2.10986 A6 2.04207 0.00121 0.00000 0.00735 0.00735 2.04942 A7 2.05097 0.00285 0.00000 -0.00227 -0.00227 2.04870 A8 2.10302 -0.00088 0.00000 -0.00754 -0.00755 2.09547 A9 2.12253 -0.00218 0.00000 0.01043 0.01043 2.13296 A10 2.06225 0.00020 0.00000 0.00210 0.00210 2.06435 A11 2.11015 0.00860 0.00000 0.00882 0.00882 2.11897 A12 2.10299 -0.00859 0.00000 -0.01012 -0.01013 2.09286 A13 2.12387 0.00068 0.00000 0.00015 0.00014 2.12401 A14 2.04202 0.00069 0.00000 0.00560 0.00560 2.04762 A15 2.11725 -0.00137 0.00000 -0.00577 -0.00577 2.11148 A16 2.09759 -0.00209 0.00000 -0.00318 -0.00318 2.09441 A17 2.05843 0.00356 0.00000 0.01454 0.01454 2.07297 A18 2.12717 -0.00146 0.00000 -0.01136 -0.01136 2.11581 A19 2.12638 -0.00393 0.00000 -0.01710 -0.01738 2.10899 A20 2.14664 -0.00231 0.00000 -0.00149 -0.00178 2.14486 A21 1.94798 0.00555 0.00000 0.03497 0.03467 1.98265 A22 2.16437 -0.00168 0.00000 0.00063 0.00054 2.16491 A23 1.67304 0.03892 0.00000 0.02067 0.02075 1.69379 A24 2.13123 -0.01013 0.00000 -0.01823 -0.01843 2.11280 A25 1.97822 0.01008 0.00000 0.02202 0.02184 2.00006 A26 1.72903 -0.01454 0.00000 0.01195 0.01216 1.74119 A27 2.12819 0.02298 0.00000 -0.02133 -0.02132 2.10687 A28 1.87622 0.01330 0.00000 -0.00343 -0.00339 1.87283 A29 2.24699 -0.07652 0.00000 -0.14671 -0.14671 2.10028 D1 0.02012 0.00027 0.00000 0.00152 0.00153 0.02165 D2 3.14132 0.00044 0.00000 0.00111 0.00112 -3.14074 D3 -3.12234 0.00024 0.00000 0.00139 0.00140 -3.12094 D4 -0.00113 0.00041 0.00000 0.00098 0.00099 -0.00015 D5 -0.00486 0.00013 0.00000 0.00064 0.00065 -0.00421 D6 3.13480 0.00020 0.00000 -0.00002 -0.00003 3.13477 D7 3.13757 0.00017 0.00000 0.00078 0.00079 3.13836 D8 -0.00596 0.00024 0.00000 0.00012 0.00012 -0.00585 D9 -0.01002 -0.00078 0.00000 -0.00227 -0.00228 -0.01230 D10 -3.02982 0.00131 0.00000 -0.00868 -0.00866 -3.03848 D11 -3.13208 -0.00092 0.00000 -0.00170 -0.00171 -3.13379 D12 0.13131 0.00117 0.00000 -0.00811 -0.00809 0.12322 D13 -0.01408 0.00083 0.00000 0.00096 0.00096 -0.01312 D14 -3.02249 -0.00029 0.00000 -0.00508 -0.00513 -3.02762 D15 3.00426 -0.00118 0.00000 0.00610 0.00614 3.01040 D16 -0.00414 -0.00230 0.00000 0.00006 0.00005 -0.00409 D17 -0.03360 -0.00133 0.00000 -0.00014 -0.00009 -0.03369 D18 -2.77227 -0.00039 0.00000 -0.05866 -0.05869 -2.83097 D19 -3.04832 0.00049 0.00000 -0.00585 -0.00581 -3.05414 D20 0.49619 0.00143 0.00000 -0.06437 -0.06442 0.43178 D21 0.02952 -0.00045 0.00000 0.00112 0.00113 0.03065 D22 -3.12323 -0.00087 0.00000 -0.00150 -0.00150 -3.12472 D23 3.03849 0.00202 0.00000 0.00864 0.00861 3.04711 D24 -0.11426 0.00160 0.00000 0.00602 0.00599 -0.10826 D25 -0.39425 -0.00465 0.00000 0.05958 0.05958 -0.33467 D26 1.07891 0.00300 0.00000 -0.00250 -0.00240 1.07650 D27 2.90382 0.00894 0.00000 0.02101 0.02090 2.92473 D28 2.88363 -0.00650 0.00000 0.05243 0.05243 2.93606 D29 -1.92639 0.00114 0.00000 -0.00966 -0.00956 -1.93595 D30 -0.10148 0.00709 0.00000 0.01385 0.01375 -0.08773 D31 -0.02040 -0.00002 0.00000 -0.00193 -0.00193 -0.02234 D32 3.12321 -0.00009 0.00000 -0.00127 -0.00127 3.12194 D33 3.13282 0.00041 0.00000 0.00072 0.00071 3.13353 D34 -0.00675 0.00033 0.00000 0.00139 0.00137 -0.00538 D35 -0.98843 -0.01311 0.00000 0.01739 0.01755 -0.97088 D36 3.13261 -0.00940 0.00000 0.02817 0.02810 -3.12247 D37 -1.82042 0.00808 0.00000 0.03457 0.03496 -1.78546 D38 -1.33186 0.00496 0.00000 0.02085 0.02047 -1.31139 Item Value Threshold Converged? Maximum Force 0.076525 0.000450 NO RMS Force 0.015892 0.000300 NO Maximum Displacement 0.260395 0.001800 NO RMS Displacement 0.060476 0.001200 NO Predicted change in Energy=-1.876825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.824996 -0.623698 0.010896 2 6 0 -3.666709 -1.048049 0.583678 3 6 0 -2.686028 -0.114649 1.098235 4 6 0 -2.980757 1.313828 0.964818 5 6 0 -4.218036 1.702299 0.316250 6 6 0 -5.109802 0.780317 -0.130104 7 1 0 -1.246366 -1.635996 1.575535 8 1 0 -5.558565 -1.340047 -0.352780 9 1 0 -3.451995 -2.108952 0.689091 10 6 0 -1.470535 -0.574614 1.561366 11 6 0 -2.056692 2.268048 1.301114 12 1 0 -4.413705 2.767509 0.211067 13 1 0 -6.043030 1.080139 -0.598837 14 1 0 -1.206471 2.086816 1.940750 15 8 0 -0.524207 1.686511 -0.161554 16 8 0 1.300718 -0.008642 0.378059 17 16 0 -0.000951 0.301954 -0.198671 18 1 0 -2.196074 3.306274 1.018614 19 1 0 -0.823259 0.014310 2.201594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360066 0.000000 3 C 2.452880 1.448358 0.000000 4 C 2.839928 2.488827 1.464654 0.000000 5 C 2.423201 2.817781 2.501969 1.449968 0.000000 6 C 1.439533 2.436170 2.860850 2.452819 1.358135 7 H 4.034778 2.680956 2.148241 3.475997 4.643365 8 H 1.087906 2.131041 3.443620 3.927367 3.391237 9 H 2.133321 1.087533 2.175167 3.466052 3.905312 10 C 3.695778 2.450142 1.379667 2.490553 3.779339 11 C 4.205992 3.755445 2.472745 1.370229 2.441605 12 H 3.421917 3.905807 3.475453 2.175930 1.088128 13 H 2.181386 3.402121 3.946775 3.446323 2.134261 14 H 4.915785 4.209726 2.783049 2.167497 3.443308 15 O 4.885038 4.231845 3.082971 2.728048 3.724637 16 O 6.167453 5.079171 4.052658 4.519319 5.778216 17 S 4.916519 3.984013 3.010840 3.355121 4.473244 18 H 4.834398 4.616499 3.456747 2.142069 2.674767 19 H 4.606529 3.439690 2.168857 2.805916 4.234187 6 7 8 9 10 6 C 0.000000 7 H 4.865585 0.000000 8 H 2.178742 4.732974 0.000000 9 H 3.430347 2.423690 2.472720 0.000000 10 C 4.235702 1.084890 4.578409 2.653534 0.000000 11 C 3.685540 3.996686 5.293093 4.634606 2.914110 12 H 2.133045 5.593271 4.301238 4.993322 4.653530 13 H 1.086516 5.925645 2.480434 4.306103 5.320939 14 H 4.607750 3.740896 5.995364 4.920721 2.701271 15 O 4.674384 3.818121 5.877192 4.868376 2.996110 16 O 6.478847 3.251133 7.025421 5.205413 3.066004 17 S 5.131656 2.907664 5.797153 4.302359 2.454745 18 H 4.023657 5.063412 5.897064 5.568715 3.985257 19 H 4.939437 1.815070 5.548174 3.702183 1.084292 11 12 13 14 15 11 C 0.000000 12 H 2.644461 0.000000 13 H 4.572945 2.481503 0.000000 14 H 1.079284 3.706952 5.554745 0.000000 15 O 2.196838 4.054085 5.569229 2.246199 0.000000 16 O 4.160235 6.355277 7.488017 3.622008 2.548544 17 S 3.215735 5.071415 6.105114 3.035808 1.480599 18 H 1.084964 2.420803 4.729787 1.821188 2.609898 19 H 2.722418 4.943037 6.018672 2.123717 2.910353 16 17 18 19 16 O 0.000000 17 S 1.457200 0.000000 18 H 4.860713 3.914880 0.000000 19 H 2.799479 2.553468 3.757804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777088 -1.097726 -0.476940 2 6 0 -1.626689 -1.542829 0.095987 3 6 0 -0.641293 -0.627794 0.633989 4 6 0 -0.922252 0.805473 0.524364 5 6 0 -2.151430 1.216785 -0.125522 6 6 0 -3.048292 0.311130 -0.594521 7 1 0 0.781288 -2.170514 1.093577 8 1 0 -3.514495 -1.800716 -0.858485 9 1 0 -1.422245 -2.607366 0.183701 10 6 0 0.566756 -1.107053 1.097034 11 6 0 0.007964 1.745044 0.884128 12 1 0 -2.336794 2.285451 -0.212798 13 1 0 -3.975491 0.627812 -1.064129 14 1 0 0.852032 1.544610 1.526180 15 8 0 1.545359 1.175988 -0.578298 16 8 0 3.351182 -0.545128 -0.056914 17 16 0 2.056416 -0.212381 -0.636820 18 1 0 -0.120118 2.789408 0.619464 19 1 0 1.214799 -0.535652 1.752191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101307 0.6578299 0.5697409 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.4247592583 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006343 0.005107 0.002810 Ang= -0.99 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191184755 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004611569 0.005523590 -0.002234637 2 6 0.007604415 0.001536934 0.003187887 3 6 -0.014554740 0.000757596 0.000462718 4 6 -0.009540056 -0.004293009 -0.000941486 5 6 0.006068234 0.002396624 0.002250025 6 6 -0.001901786 -0.006405607 -0.000507457 7 1 -0.001952903 -0.001429493 -0.000459351 8 1 0.001276898 -0.000450119 0.000682222 9 1 -0.000535238 0.000407007 -0.000608596 10 6 0.009425977 -0.000964855 -0.000571277 11 6 0.002397506 0.005530161 0.005476786 12 1 -0.000327195 -0.000891749 -0.000236441 13 1 0.000622630 0.001046520 0.000343244 14 1 -0.001505287 -0.000483742 0.003262498 15 8 0.000663010 0.023453840 -0.004823643 16 8 0.023695090 0.002270417 0.016298328 17 16 -0.013367941 -0.029949989 -0.022877640 18 1 -0.002462062 0.000320226 0.000867208 19 1 -0.000994985 0.001625650 0.000429612 ------------------------------------------------------------------- Cartesian Forces: Max 0.029949989 RMS 0.008100033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029698211 RMS 0.006124252 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.02198 0.00273 0.01194 0.01371 0.01591 Eigenvalues --- 0.01833 0.01986 0.02036 0.02183 0.02224 Eigenvalues --- 0.02627 0.02704 0.02834 0.03168 0.03793 Eigenvalues --- 0.05054 0.08657 0.10883 0.11017 0.11381 Eigenvalues --- 0.11703 0.12312 0.12445 0.12712 0.14395 Eigenvalues --- 0.17357 0.18317 0.18693 0.19616 0.20776 Eigenvalues --- 0.23670 0.28378 0.31344 0.32245 0.35087 Eigenvalues --- 0.35336 0.35535 0.35625 0.35770 0.36248 Eigenvalues --- 0.36321 0.37166 0.37352 0.45600 0.53179 Eigenvalues --- 0.54245 0.54863 0.58522 0.66925 0.76510 Eigenvalues --- 0.96322 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.52450 0.37771 -0.31855 0.28989 -0.27186 D35 D36 D37 D38 A28 1 -0.24198 -0.21209 0.20668 0.16630 -0.13277 RFO step: Lambda0=3.999751994D-04 Lambda=-9.99011369D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.05100783 RMS(Int)= 0.00540947 Iteration 2 RMS(Cart)= 0.01120519 RMS(Int)= 0.00020252 Iteration 3 RMS(Cart)= 0.00005689 RMS(Int)= 0.00019652 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57015 0.00306 0.00000 0.00405 0.00405 2.57420 R2 2.72032 -0.00412 0.00000 -0.00501 -0.00501 2.71531 R3 2.05584 -0.00079 0.00000 -0.00172 -0.00172 2.05413 R4 2.73700 -0.00541 0.00000 -0.00895 -0.00895 2.72805 R5 2.05514 -0.00056 0.00000 -0.00117 -0.00117 2.05397 R6 2.76780 -0.00350 0.00000 0.00713 0.00713 2.77492 R7 2.60719 0.00576 0.00000 0.00506 0.00506 2.61226 R8 2.74004 -0.00382 0.00000 -0.00217 -0.00217 2.73787 R9 2.58936 0.00671 0.00000 -0.00476 -0.00476 2.58460 R10 2.56650 0.00237 0.00000 0.00178 0.00178 2.56828 R11 2.05626 -0.00079 0.00000 -0.00199 -0.00199 2.05428 R12 2.05322 -0.00039 0.00000 -0.00075 -0.00075 2.05247 R13 2.05014 0.00099 0.00000 0.00164 0.00164 2.05179 R14 2.04901 0.00054 0.00000 -0.00090 -0.00090 2.04812 R15 2.03955 0.00051 0.00000 -0.00098 -0.00102 2.03853 R16 4.15142 0.01586 0.00000 0.24759 0.24743 4.39885 R17 2.05028 0.00040 0.00000 0.00124 0.00124 2.05153 R18 4.24470 0.00066 0.00000 0.12793 0.12811 4.37281 R19 2.79793 0.02970 0.00000 0.01925 0.01925 2.81717 R20 2.75371 0.02713 0.00000 0.02885 0.02885 2.78256 A1 2.11070 -0.00056 0.00000 0.00002 0.00001 2.11071 A2 2.10551 -0.00105 0.00000 -0.00898 -0.00897 2.09654 A3 2.06698 0.00161 0.00000 0.00896 0.00896 2.07594 A4 2.12373 -0.00024 0.00000 0.00123 0.00122 2.12495 A5 2.10986 -0.00053 0.00000 -0.00632 -0.00631 2.10354 A6 2.04942 0.00078 0.00000 0.00504 0.00504 2.05446 A7 2.04870 0.00133 0.00000 0.00003 0.00001 2.04871 A8 2.09547 0.00019 0.00000 -0.00345 -0.00345 2.09202 A9 2.13296 -0.00164 0.00000 0.00423 0.00423 2.13718 A10 2.06435 0.00005 0.00000 -0.00185 -0.00187 2.06247 A11 2.11897 0.00310 0.00000 0.01105 0.01105 2.13002 A12 2.09286 -0.00307 0.00000 -0.00809 -0.00811 2.08475 A13 2.12401 0.00026 0.00000 0.00088 0.00087 2.12488 A14 2.04762 0.00046 0.00000 0.00322 0.00322 2.05084 A15 2.11148 -0.00072 0.00000 -0.00408 -0.00408 2.10740 A16 2.09441 -0.00084 0.00000 -0.00027 -0.00027 2.09413 A17 2.07297 0.00165 0.00000 0.00829 0.00829 2.08126 A18 2.11581 -0.00082 0.00000 -0.00803 -0.00803 2.10777 A19 2.10899 -0.00196 0.00000 -0.01200 -0.01200 2.09700 A20 2.14486 -0.00125 0.00000 -0.00744 -0.00744 2.13743 A21 1.98265 0.00272 0.00000 0.01925 0.01925 2.00190 A22 2.16491 -0.00054 0.00000 0.00536 0.00479 2.16970 A23 1.69379 0.01591 0.00000 -0.02355 -0.02326 1.67053 A24 2.11280 -0.00460 0.00000 -0.01506 -0.01510 2.09770 A25 2.00006 0.00458 0.00000 0.01342 0.01341 2.01347 A26 1.74119 -0.00459 0.00000 0.04173 0.04169 1.78288 A27 2.10687 0.00840 0.00000 -0.03639 -0.03730 2.06958 A28 1.87283 0.00419 0.00000 -0.05627 -0.05535 1.81748 A29 2.10028 -0.02509 0.00000 -0.04398 -0.04398 2.05629 D1 0.02165 0.00025 0.00000 0.00323 0.00324 0.02488 D2 -3.14074 0.00041 0.00000 0.00055 0.00056 -3.14018 D3 -3.12094 0.00011 0.00000 0.00325 0.00325 -3.11769 D4 -0.00015 0.00027 0.00000 0.00057 0.00057 0.00042 D5 -0.00421 0.00004 0.00000 0.00375 0.00376 -0.00045 D6 3.13477 -0.00002 0.00000 -0.00027 -0.00028 3.13449 D7 3.13836 0.00018 0.00000 0.00374 0.00376 -3.14106 D8 -0.00585 0.00012 0.00000 -0.00027 -0.00028 -0.00613 D9 -0.01230 -0.00040 0.00000 -0.01112 -0.01113 -0.02343 D10 -3.03848 0.00083 0.00000 -0.01912 -0.01912 -3.05760 D11 -3.13379 -0.00054 0.00000 -0.00840 -0.00840 3.14100 D12 0.12322 0.00069 0.00000 -0.01640 -0.01639 0.10683 D13 -0.01312 0.00024 0.00000 0.01222 0.01222 -0.00090 D14 -3.02762 -0.00021 0.00000 0.00287 0.00282 -3.02479 D15 3.01040 -0.00088 0.00000 0.01985 0.01988 3.03028 D16 -0.00409 -0.00133 0.00000 0.01050 0.01048 0.00638 D17 -0.03369 -0.00126 0.00000 -0.01601 -0.01601 -0.04970 D18 -2.83097 -0.00003 0.00000 -0.01896 -0.01896 -2.84993 D19 -3.05414 -0.00018 0.00000 -0.02408 -0.02409 -3.07822 D20 0.43178 0.00105 0.00000 -0.02704 -0.02704 0.40474 D21 0.03065 0.00005 0.00000 -0.00591 -0.00590 0.02474 D22 -3.12472 -0.00024 0.00000 -0.00435 -0.00433 -3.12905 D23 3.04711 0.00095 0.00000 0.00472 0.00467 3.05178 D24 -0.10826 0.00065 0.00000 0.00629 0.00625 -0.10202 D25 -0.33467 -0.00215 0.00000 0.07285 0.07300 -0.26167 D26 1.07650 0.00010 0.00000 0.00159 0.00144 1.07794 D27 2.92473 0.00370 0.00000 0.03178 0.03180 2.95653 D28 2.93606 -0.00283 0.00000 0.06288 0.06301 2.99908 D29 -1.93595 -0.00059 0.00000 -0.00839 -0.00855 -1.94450 D30 -0.08773 0.00302 0.00000 0.02181 0.02181 -0.06591 D31 -0.02234 -0.00018 0.00000 -0.00223 -0.00223 -0.02457 D32 3.12194 -0.00012 0.00000 0.00187 0.00185 3.12379 D33 3.13353 0.00011 0.00000 -0.00391 -0.00391 3.12962 D34 -0.00538 0.00017 0.00000 0.00018 0.00017 -0.00521 D35 -0.97088 -0.00613 0.00000 -0.09957 -0.10007 -1.07095 D36 -3.12247 -0.00467 0.00000 -0.08791 -0.08793 3.07278 D37 -1.78546 0.00528 0.00000 0.12885 0.12818 -1.65728 D38 -1.31139 0.00332 0.00000 0.08026 0.08092 -1.23047 Item Value Threshold Converged? Maximum Force 0.029698 0.000450 NO RMS Force 0.006124 0.000300 NO Maximum Displacement 0.263782 0.001800 NO RMS Displacement 0.058524 0.001200 NO Predicted change in Energy=-5.238848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.841196 -0.615446 0.014888 2 6 0 -3.674445 -1.045347 0.571201 3 6 0 -2.693106 -0.120991 1.087521 4 6 0 -2.985192 1.312793 0.964127 5 6 0 -4.230071 1.705617 0.335605 6 6 0 -5.128471 0.787101 -0.107446 7 1 0 -1.282516 -1.660943 1.573518 8 1 0 -5.571512 -1.335378 -0.345524 9 1 0 -3.463417 -2.107936 0.659236 10 6 0 -1.480209 -0.593535 1.552778 11 6 0 -2.068064 2.271387 1.296695 12 1 0 -4.429831 2.769819 0.239140 13 1 0 -6.064371 1.099448 -0.561527 14 1 0 -1.177688 2.085939 1.876803 15 8 0 -0.482255 1.633004 -0.283240 16 8 0 1.371121 0.095832 0.517647 17 16 0 0.095801 0.261406 -0.199506 18 1 0 -2.245166 3.310221 1.035865 19 1 0 -0.826873 0.000367 2.181341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362207 0.000000 3 C 2.451391 1.443622 0.000000 4 C 2.839702 2.488028 1.468427 0.000000 5 C 2.421501 2.816386 2.502826 1.448819 0.000000 6 C 1.436882 2.435697 2.860696 2.453216 1.359076 7 H 4.023257 2.665506 2.144157 3.480455 4.642654 8 H 1.086996 2.126821 3.437088 3.926455 3.392794 9 H 2.130959 1.086912 2.173650 3.467426 3.903291 10 C 3.696190 2.445874 1.382347 2.499114 3.785413 11 C 4.203224 3.755998 2.481513 1.367709 2.432707 12 H 3.417533 3.903379 3.477463 2.176124 1.087077 13 H 2.183867 3.405138 3.946424 3.443034 2.130010 14 H 4.917875 4.212285 2.791057 2.167442 3.440491 15 O 4.913733 4.253670 3.137411 2.814810 3.799259 16 O 6.273083 5.173286 4.109709 4.545086 5.830772 17 S 5.018842 4.064030 3.095265 3.457162 4.591869 18 H 4.815872 4.607572 3.460714 2.131316 2.646690 19 H 4.602992 3.434346 2.166563 2.804000 4.230411 6 7 8 9 10 6 C 0.000000 7 H 4.859005 0.000000 8 H 2.181257 4.710011 0.000000 9 H 3.426579 2.406666 2.459767 0.000000 10 C 4.239377 1.085759 4.570847 2.650461 0.000000 11 C 3.679784 4.019569 5.289592 4.640240 2.935801 12 H 2.130585 5.596232 4.300920 4.990284 4.662410 13 H 1.086121 5.919824 2.493581 4.306105 5.324568 14 H 4.607918 3.760598 5.995818 4.929058 2.715896 15 O 4.725863 3.864977 5.892004 4.875471 3.053579 16 O 6.566072 3.353045 7.140979 5.315016 3.110756 17 S 5.251462 2.956145 5.889777 4.361106 2.507035 18 H 3.998343 5.091978 5.878299 5.566184 4.011443 19 H 4.935711 1.826748 5.539031 3.703121 1.083817 11 12 13 14 15 11 C 0.000000 12 H 2.635299 0.000000 13 H 4.560362 2.470410 0.000000 14 H 1.078742 3.704871 5.549620 0.000000 15 O 2.327770 4.141085 5.614459 2.313993 0.000000 16 O 4.143422 6.393655 7.580133 3.507743 2.537581 17 S 3.310732 5.192869 6.227447 3.043313 1.490785 18 H 1.085622 2.387376 4.693134 1.829085 2.767843 19 H 2.735084 4.941996 6.013542 2.136686 2.976310 16 17 18 19 16 O 0.000000 17 S 1.472469 0.000000 18 H 4.866044 4.037517 0.000000 19 H 2.758291 2.566690 3.778731 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813733 -1.081115 -0.485964 2 6 0 -1.654476 -1.537746 0.064688 3 6 0 -0.668400 -0.637914 0.614234 4 6 0 -0.947003 0.801462 0.531450 5 6 0 -2.184240 1.223870 -0.092963 6 6 0 -3.087808 0.326964 -0.568583 7 1 0 0.725337 -2.204193 1.063317 8 1 0 -3.548013 -1.783485 -0.872062 9 1 0 -1.453418 -2.604330 0.122594 10 6 0 0.537217 -1.134898 1.072901 11 6 0 -0.023633 1.741517 0.897938 12 1 0 -2.373961 2.292213 -0.159179 13 1 0 -4.017932 0.661000 -1.019080 14 1 0 0.861268 1.531013 1.477871 15 8 0 1.566745 1.135745 -0.690222 16 8 0 3.401213 -0.441039 0.076459 17 16 0 2.132107 -0.242884 -0.643451 18 1 0 -0.189851 2.789149 0.666826 19 1 0 1.191660 -0.565715 1.722819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170940 0.6352087 0.5547905 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.4695911806 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000063 0.002955 -0.000536 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196680675 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0066 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 -0.001427429 0.001804176 -0.000543739 2 6 0.002241889 0.000528740 0.000855562 3 6 -0.004621754 0.000470173 0.000521405 4 6 -0.004486751 -0.002630559 -0.000919090 5 6 0.002017942 0.000564113 0.001065045 6 6 -0.000726669 -0.002066698 -0.000179514 7 1 -0.000661836 -0.000374962 -0.000046506 8 1 0.000349426 -0.000155141 0.000162802 9 1 -0.000093045 0.000100227 -0.000283984 10 6 0.003231296 0.000048886 -0.000193750 11 6 0.000416152 0.004093915 0.002322982 12 1 -0.000115340 -0.000201056 -0.000121341 13 1 0.000191348 0.000306945 0.000057670 14 1 -0.000428865 -0.000432229 0.002467506 15 8 0.000693132 0.005942400 -0.004987121 16 8 0.005824336 0.001513821 0.006318070 17 16 -0.001146342 -0.010220807 -0.008097159 18 1 -0.000864458 0.000215454 0.001246147 19 1 -0.000393031 0.000492602 0.000355016 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220807 RMS 0.002724373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009725287 RMS 0.002144979 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.02221 0.00649 0.01211 0.01364 0.01589 Eigenvalues --- 0.01831 0.01941 0.02034 0.02184 0.02218 Eigenvalues --- 0.02626 0.02705 0.02833 0.03062 0.03788 Eigenvalues --- 0.04985 0.08661 0.10819 0.11005 0.11374 Eigenvalues --- 0.11703 0.12311 0.12444 0.12710 0.14295 Eigenvalues --- 0.17350 0.18296 0.18684 0.19601 0.20754 Eigenvalues --- 0.23662 0.28289 0.31292 0.32244 0.35081 Eigenvalues --- 0.35329 0.35469 0.35620 0.35766 0.36246 Eigenvalues --- 0.36320 0.37163 0.37352 0.45495 0.53170 Eigenvalues --- 0.54243 0.54858 0.58515 0.66806 0.76502 Eigenvalues --- 0.95885 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.53399 0.37312 -0.30945 0.28597 -0.26206 D35 D36 D37 D38 A28 1 -0.25359 -0.22134 0.20822 0.16472 -0.13679 RFO step: Lambda0=9.013205673D-07 Lambda=-3.41182208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06623711 RMS(Int)= 0.00514645 Iteration 2 RMS(Cart)= 0.00818123 RMS(Int)= 0.00028758 Iteration 3 RMS(Cart)= 0.00008165 RMS(Int)= 0.00028539 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57420 0.00102 0.00000 0.00203 0.00203 2.57623 R2 2.71531 -0.00128 0.00000 -0.00222 -0.00221 2.71311 R3 2.05413 -0.00019 0.00000 -0.00055 -0.00055 2.05357 R4 2.72805 -0.00159 0.00000 -0.00415 -0.00416 2.72389 R5 2.05397 -0.00014 0.00000 -0.00033 -0.00033 2.05364 R6 2.77492 -0.00177 0.00000 0.00186 0.00185 2.77678 R7 2.61226 0.00189 0.00000 0.00409 0.00409 2.61634 R8 2.73787 -0.00139 0.00000 -0.00129 -0.00129 2.73658 R9 2.58460 0.00362 0.00000 0.00284 0.00284 2.58743 R10 2.56828 0.00086 0.00000 0.00082 0.00083 2.56911 R11 2.05428 -0.00016 0.00000 -0.00060 -0.00060 2.05368 R12 2.05247 -0.00010 0.00000 -0.00023 -0.00023 2.05224 R13 2.05179 0.00025 0.00000 0.00075 0.00075 2.05254 R14 2.04812 0.00024 0.00000 -0.00030 -0.00030 2.04782 R15 2.03853 0.00053 0.00000 0.00331 0.00352 2.04205 R16 4.39885 0.00781 0.00000 0.21681 0.21670 4.61555 R17 2.05153 0.00005 0.00000 0.00032 0.00032 2.05185 R18 4.37281 0.00144 0.00000 0.15592 0.15594 4.52875 R19 2.81717 0.00973 0.00000 0.00913 0.00913 2.82631 R20 2.78256 0.00795 0.00000 0.01537 0.01537 2.79794 A1 2.11071 -0.00017 0.00000 -0.00021 -0.00022 2.11049 A2 2.09654 -0.00030 0.00000 -0.00340 -0.00339 2.09315 A3 2.07594 0.00046 0.00000 0.00361 0.00361 2.07955 A4 2.12495 -0.00015 0.00000 0.00050 0.00046 2.12541 A5 2.10354 -0.00011 0.00000 -0.00264 -0.00263 2.10091 A6 2.05446 0.00027 0.00000 0.00205 0.00207 2.05653 A7 2.04871 0.00038 0.00000 -0.00020 -0.00027 2.04844 A8 2.09202 0.00073 0.00000 0.00012 0.00013 2.09215 A9 2.13718 -0.00114 0.00000 0.00131 0.00131 2.13849 A10 2.06247 0.00031 0.00000 -0.00005 -0.00012 2.06235 A11 2.13002 -0.00013 0.00000 0.00255 0.00255 2.13257 A12 2.08475 -0.00015 0.00000 -0.00118 -0.00118 2.08356 A13 2.12488 -0.00003 0.00000 -0.00004 -0.00007 2.12481 A14 2.05084 0.00022 0.00000 0.00192 0.00193 2.05277 A15 2.10740 -0.00018 0.00000 -0.00180 -0.00180 2.10560 A16 2.09413 -0.00035 0.00000 -0.00002 -0.00004 2.09410 A17 2.08126 0.00053 0.00000 0.00329 0.00329 2.08455 A18 2.10777 -0.00018 0.00000 -0.00329 -0.00329 2.10448 A19 2.09700 -0.00061 0.00000 -0.00759 -0.00770 2.08930 A20 2.13743 -0.00047 0.00000 -0.00640 -0.00651 2.13091 A21 2.00190 0.00084 0.00000 0.00643 0.00631 2.00821 A22 2.16970 -0.00093 0.00000 -0.00576 -0.00623 2.16347 A23 1.67053 0.00588 0.00000 -0.03566 -0.03547 1.63506 A24 2.09770 -0.00106 0.00000 -0.00305 -0.00281 2.09489 A25 2.01347 0.00183 0.00000 0.00867 0.00890 2.02236 A26 1.78288 -0.00131 0.00000 0.06110 0.06106 1.84393 A27 2.06958 0.00301 0.00000 -0.04559 -0.04726 2.02232 A28 1.81748 0.00152 0.00000 -0.08689 -0.08513 1.73235 A29 2.05629 -0.00783 0.00000 -0.01692 -0.01692 2.03938 D1 0.02488 0.00010 0.00000 0.00296 0.00296 0.02784 D2 -3.14018 0.00011 0.00000 -0.00187 -0.00186 3.14115 D3 -3.11769 0.00006 0.00000 0.00407 0.00407 -3.11362 D4 0.00042 0.00007 0.00000 -0.00075 -0.00074 -0.00032 D5 -0.00045 0.00007 0.00000 0.00631 0.00631 0.00587 D6 3.13449 -0.00002 0.00000 0.00169 0.00168 3.13617 D7 -3.14106 0.00011 0.00000 0.00521 0.00521 -3.13585 D8 -0.00613 0.00002 0.00000 0.00059 0.00058 -0.00555 D9 -0.02343 -0.00028 0.00000 -0.01861 -0.01862 -0.04205 D10 -3.05760 0.00009 0.00000 -0.03122 -0.03122 -3.08881 D11 3.14100 -0.00028 0.00000 -0.01386 -0.01386 3.12714 D12 0.10683 0.00008 0.00000 -0.02647 -0.02646 0.08038 D13 -0.00090 0.00028 0.00000 0.02502 0.02502 0.02413 D14 -3.02479 -0.00006 0.00000 0.01214 0.01213 -3.01267 D15 3.03028 0.00002 0.00000 0.03789 0.03790 3.06818 D16 0.00638 -0.00031 0.00000 0.02501 0.02501 0.03139 D17 -0.04970 -0.00045 0.00000 -0.01182 -0.01180 -0.06150 D18 -2.84993 0.00022 0.00000 0.01363 0.01362 -2.83631 D19 -3.07822 -0.00017 0.00000 -0.02499 -0.02497 -3.10320 D20 0.40474 0.00050 0.00000 0.00047 0.00045 0.40518 D21 0.02474 -0.00011 0.00000 -0.01704 -0.01704 0.00770 D22 -3.12905 -0.00012 0.00000 -0.00945 -0.00944 -3.13849 D23 3.05178 0.00021 0.00000 -0.00424 -0.00426 3.04753 D24 -0.10202 0.00021 0.00000 0.00335 0.00334 -0.09867 D25 -0.26167 -0.00061 0.00000 0.04609 0.04611 -0.21556 D26 1.07794 -0.00001 0.00000 -0.00103 -0.00107 1.07687 D27 2.95653 0.00190 0.00000 0.04806 0.04809 3.00462 D28 2.99908 -0.00097 0.00000 0.03297 0.03298 3.03206 D29 -1.94450 -0.00037 0.00000 -0.01415 -0.01419 -1.95869 D30 -0.06591 0.00153 0.00000 0.03494 0.03497 -0.03094 D31 -0.02457 -0.00005 0.00000 0.00120 0.00120 -0.02336 D32 3.12379 0.00003 0.00000 0.00587 0.00586 3.12965 D33 3.12962 -0.00005 0.00000 -0.00666 -0.00665 3.12297 D34 -0.00521 0.00004 0.00000 -0.00199 -0.00199 -0.00720 D35 -1.07095 -0.00180 0.00000 -0.16051 -0.16119 -1.23215 D36 3.07278 -0.00223 0.00000 -0.16157 -0.16155 2.91124 D37 -1.65728 0.00331 0.00000 0.18464 0.18431 -1.47296 D38 -1.23047 0.00218 0.00000 0.12003 0.12035 -1.11012 Item Value Threshold Converged? Maximum Force 0.009725 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.308365 0.001800 NO RMS Displacement 0.068562 0.001200 NO Predicted change in Energy=-2.048410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.856636 -0.606950 0.016389 2 6 0 -3.679329 -1.042448 0.548206 3 6 0 -2.695482 -0.125553 1.066906 4 6 0 -2.984205 1.310683 0.952803 5 6 0 -4.243159 1.709701 0.358737 6 6 0 -5.149239 0.795409 -0.078726 7 1 0 -1.308799 -1.677564 1.572347 8 1 0 -5.588343 -1.325865 -0.342347 9 1 0 -3.467237 -2.106115 0.616261 10 6 0 -1.486784 -0.606555 1.540774 11 6 0 -2.060136 2.268258 1.275111 12 1 0 -4.446229 2.774113 0.276070 13 1 0 -6.092487 1.115669 -0.511286 14 1 0 -1.141979 2.065999 1.807825 15 8 0 -0.473969 1.536466 -0.431958 16 8 0 1.403525 0.245752 0.680827 17 16 0 0.198176 0.224604 -0.178754 18 1 0 -2.262091 3.312921 1.058700 19 1 0 -0.843056 -0.015166 2.181236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363283 0.000000 3 C 2.450696 1.441423 0.000000 4 C 2.839046 2.486789 1.469406 0.000000 5 C 2.420831 2.815692 2.502991 1.448135 0.000000 6 C 1.435714 2.435446 2.860344 2.452943 1.359516 7 H 4.019249 2.659257 2.141752 3.481442 4.642939 8 H 1.086704 2.125498 3.434440 3.925599 3.393478 9 H 2.130205 1.086740 2.172858 3.467144 3.902413 10 C 3.698601 2.445904 1.384509 2.502755 3.789440 11 C 4.203762 3.756454 2.485427 1.369210 2.432554 12 H 3.415765 3.902349 3.478304 2.176490 1.086759 13 H 2.184762 3.406365 3.946006 3.441366 2.128339 14 H 4.914527 4.205619 2.786617 2.166879 3.441529 15 O 4.899287 4.229167 3.153414 2.875730 3.855127 16 O 6.352809 5.245231 4.133858 4.523297 5.842253 17 S 5.126469 4.143541 3.169785 3.547892 4.713795 18 H 4.814920 4.608514 3.465688 2.131107 2.642894 19 H 4.598434 3.430239 2.164579 2.802043 4.225798 6 7 8 9 10 6 C 0.000000 7 H 4.857018 0.000000 8 H 2.182226 4.701514 0.000000 9 H 3.425052 2.399293 2.454956 0.000000 10 C 4.242860 1.086157 4.570156 2.650584 0.000000 11 C 3.680315 4.027700 5.289814 4.642107 2.943443 12 H 2.129642 5.598324 4.300777 4.989067 4.667623 13 H 1.085998 5.918391 2.498758 4.306181 5.328180 14 H 4.607777 3.754670 5.991505 4.922722 2.707906 15 O 4.746798 3.878682 5.861551 4.829784 3.083829 16 O 6.619498 3.442478 7.238997 5.409230 3.133660 17 S 5.378724 2.992586 5.992872 4.415830 2.546898 18 H 3.995901 5.106617 5.877517 5.569028 4.024399 19 H 4.930282 1.830637 5.532102 3.702370 1.083660 11 12 13 14 15 11 C 0.000000 12 H 2.635795 0.000000 13 H 4.558457 2.465873 0.000000 14 H 1.080604 3.710225 5.548778 0.000000 15 O 2.442443 4.220418 5.634812 2.396512 0.000000 16 O 4.054706 6.385613 7.639900 3.326111 2.535589 17 S 3.374939 5.317646 6.362155 3.022126 1.495618 18 H 1.085790 2.381865 4.686651 1.835934 2.928350 19 H 2.741600 4.938886 6.007078 2.135425 3.061465 16 17 18 19 16 O 0.000000 17 S 1.480605 0.000000 18 H 4.794481 4.137863 0.000000 19 H 2.714116 2.590599 3.788127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851397 -1.059871 -0.482268 2 6 0 -1.680132 -1.528318 0.034680 3 6 0 -0.687002 -0.642716 0.588848 4 6 0 -0.959248 0.799973 0.528146 5 6 0 -2.212445 1.235225 -0.052498 6 6 0 -3.127943 0.348301 -0.525270 7 1 0 0.681056 -2.228216 1.037965 8 1 0 -3.590479 -1.756495 -0.868787 9 1 0 -1.480210 -2.596129 0.063196 10 6 0 0.515251 -1.154821 1.046233 11 6 0 -0.025047 1.734251 0.887492 12 1 0 -2.403308 2.304225 -0.095574 13 1 0 -4.066661 0.695223 -0.946985 14 1 0 0.889720 1.501778 1.413670 15 8 0 1.556088 1.048854 -0.843338 16 8 0 3.416689 -0.303851 0.223231 17 16 0 2.212864 -0.279119 -0.638388 18 1 0 -0.214757 2.788508 0.710029 19 1 0 1.164367 -0.595165 1.709371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0358618 0.6170631 0.5443806 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.3325302811 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003966 0.001719 -0.000015 Ang= 0.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198833233 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209254 -0.000158910 0.000178385 2 6 -0.000265773 -0.000109857 -0.000345343 3 6 0.001714408 -0.000638784 0.000104278 4 6 -0.000248316 0.000695430 -0.000094434 5 6 -0.000033859 0.000034241 0.000152391 6 6 -0.000044039 0.000172276 -0.000011902 7 1 -0.000015615 -0.000037493 -0.000149192 8 1 0.000008757 -0.000015063 0.000013655 9 1 0.000042271 0.000016696 -0.000089298 10 6 -0.000936629 -0.000179628 0.001172702 11 6 -0.001717451 0.000579601 0.001472844 12 1 -0.000018928 0.000012627 -0.000010211 13 1 0.000010306 0.000019225 -0.000005535 14 1 -0.000495807 0.000231525 0.000625165 15 8 0.003261909 -0.002108100 -0.002901292 16 8 -0.001757468 0.000262046 -0.000339827 17 16 -0.000006085 0.001045423 0.000096356 18 1 0.000062874 0.000052592 0.000550705 19 1 0.000230192 0.000126152 -0.000419448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261909 RMS 0.000849865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002294238 RMS 0.000575912 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02347 0.00730 0.01217 0.01357 0.01576 Eigenvalues --- 0.01828 0.01903 0.02034 0.02184 0.02213 Eigenvalues --- 0.02627 0.02695 0.02832 0.03032 0.03785 Eigenvalues --- 0.04968 0.08658 0.10751 0.11009 0.11372 Eigenvalues --- 0.11703 0.12309 0.12444 0.12709 0.14216 Eigenvalues --- 0.17339 0.18295 0.18680 0.19593 0.20750 Eigenvalues --- 0.23653 0.28268 0.31271 0.32241 0.35076 Eigenvalues --- 0.35312 0.35411 0.35618 0.35763 0.36243 Eigenvalues --- 0.36319 0.37161 0.37352 0.45492 0.53148 Eigenvalues --- 0.54238 0.54856 0.58493 0.66802 0.76496 Eigenvalues --- 0.95675 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.59507 0.37028 -0.32272 0.27738 -0.27129 D35 R18 D36 D37 D38 1 -0.18753 -0.15534 -0.15282 0.14414 0.11443 RFO step: Lambda0=2.952490038D-04 Lambda=-3.74973837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04078796 RMS(Int)= 0.00165288 Iteration 2 RMS(Cart)= 0.00245635 RMS(Int)= 0.00013352 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00013350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57623 -0.00009 0.00000 0.00342 0.00342 2.57965 R2 2.71311 0.00027 0.00000 -0.00490 -0.00490 2.70821 R3 2.05357 0.00000 0.00000 -0.00003 -0.00003 2.05354 R4 2.72389 0.00023 0.00000 -0.00672 -0.00672 2.71717 R5 2.05364 -0.00001 0.00000 -0.00001 -0.00001 2.05363 R6 2.77678 0.00093 0.00000 -0.00724 -0.00725 2.76953 R7 2.61634 -0.00039 0.00000 0.00923 0.00923 2.62557 R8 2.73658 -0.00013 0.00000 -0.00541 -0.00541 2.73117 R9 2.58743 -0.00051 0.00000 0.00872 0.00872 2.59615 R10 2.56911 -0.00006 0.00000 0.00305 0.00306 2.57217 R11 2.05368 0.00002 0.00000 0.00001 0.00001 2.05368 R12 2.05224 0.00000 0.00000 -0.00004 -0.00004 2.05220 R13 2.05254 0.00003 0.00000 0.00044 0.00044 2.05297 R14 2.04782 -0.00004 0.00000 0.00049 0.00049 2.04831 R15 2.04205 -0.00069 0.00000 0.00078 0.00091 2.04295 R16 4.61555 0.00229 0.00000 -0.00352 -0.00353 4.61202 R17 2.05185 -0.00007 0.00000 -0.00027 -0.00027 2.05157 R18 4.52875 0.00138 0.00000 0.05163 0.05158 4.58033 R19 2.82631 -0.00198 0.00000 0.00510 0.00510 2.83141 R20 2.79794 -0.00162 0.00000 -0.00019 -0.00019 2.79775 A1 2.11049 0.00021 0.00000 -0.00024 -0.00025 2.11024 A2 2.09315 -0.00013 0.00000 -0.00071 -0.00070 2.09244 A3 2.07955 -0.00009 0.00000 0.00095 0.00096 2.08051 A4 2.12541 0.00003 0.00000 -0.00102 -0.00104 2.12437 A5 2.10091 -0.00002 0.00000 -0.00083 -0.00082 2.10009 A6 2.05653 -0.00002 0.00000 0.00177 0.00178 2.05830 A7 2.04844 -0.00044 0.00000 0.00079 0.00077 2.04921 A8 2.09215 -0.00007 0.00000 0.00418 0.00418 2.09633 A9 2.13849 0.00053 0.00000 -0.00547 -0.00546 2.13303 A10 2.06235 0.00034 0.00000 0.00279 0.00277 2.06512 A11 2.13257 -0.00079 0.00000 -0.00533 -0.00532 2.12725 A12 2.08356 0.00046 0.00000 0.00211 0.00212 2.08568 A13 2.12481 -0.00017 0.00000 -0.00195 -0.00196 2.12285 A14 2.05277 0.00010 0.00000 0.00229 0.00230 2.05506 A15 2.10560 0.00007 0.00000 -0.00033 -0.00033 2.10527 A16 2.09410 0.00003 0.00000 -0.00078 -0.00079 2.09331 A17 2.08455 0.00001 0.00000 0.00123 0.00123 2.08578 A18 2.10448 -0.00003 0.00000 -0.00048 -0.00047 2.10401 A19 2.08930 -0.00008 0.00000 -0.00518 -0.00560 2.08370 A20 2.13091 0.00016 0.00000 -0.00732 -0.00774 2.12318 A21 2.00821 0.00008 0.00000 -0.00413 -0.00458 2.00363 A22 2.16347 -0.00045 0.00000 -0.00420 -0.00456 2.15891 A23 1.63506 -0.00042 0.00000 -0.00959 -0.00957 1.62549 A24 2.09489 0.00085 0.00000 0.00040 0.00019 2.09507 A25 2.02236 -0.00039 0.00000 0.00082 0.00048 2.02284 A26 1.84393 0.00040 0.00000 0.02223 0.02225 1.86619 A27 2.02232 -0.00169 0.00000 -0.02823 -0.02864 1.99368 A28 1.73235 -0.00099 0.00000 -0.05449 -0.05405 1.67831 A29 2.03938 -0.00108 0.00000 -0.00887 -0.00887 2.03050 D1 0.02784 0.00001 0.00000 0.00389 0.00389 0.03173 D2 3.14115 -0.00006 0.00000 0.00054 0.00055 -3.14149 D3 -3.11362 0.00004 0.00000 0.00383 0.00382 -3.10980 D4 -0.00032 -0.00002 0.00000 0.00048 0.00048 0.00016 D5 0.00587 0.00005 0.00000 0.00447 0.00446 0.01033 D6 3.13617 0.00002 0.00000 0.00157 0.00156 3.13773 D7 -3.13585 0.00002 0.00000 0.00453 0.00453 -3.13132 D8 -0.00555 -0.00002 0.00000 0.00163 0.00163 -0.00392 D9 -0.04205 -0.00009 0.00000 -0.01301 -0.01300 -0.05505 D10 -3.08881 -0.00030 0.00000 -0.00698 -0.00695 -3.09577 D11 3.12714 -0.00003 0.00000 -0.00970 -0.00970 3.11744 D12 0.08038 -0.00024 0.00000 -0.00367 -0.00365 0.07672 D13 0.02413 0.00015 0.00000 0.01397 0.01398 0.03810 D14 -3.01267 0.00007 0.00000 0.01855 0.01855 -2.99411 D15 3.06818 0.00032 0.00000 0.00834 0.00836 3.07655 D16 0.03139 0.00025 0.00000 0.01293 0.01294 0.04433 D17 -0.06150 0.00019 0.00000 -0.00971 -0.00964 -0.07114 D18 -2.83631 -0.00033 0.00000 0.04480 0.04473 -2.79158 D19 -3.10320 0.00002 0.00000 -0.00375 -0.00367 -3.10687 D20 0.40518 -0.00049 0.00000 0.05077 0.05069 0.45587 D21 0.00770 -0.00011 0.00000 -0.00633 -0.00632 0.00138 D22 -3.13849 -0.00004 0.00000 -0.00438 -0.00437 3.14032 D23 3.04753 -0.00011 0.00000 -0.01125 -0.01125 3.03628 D24 -0.09867 -0.00004 0.00000 -0.00930 -0.00930 -0.10797 D25 -0.21556 0.00046 0.00000 -0.04086 -0.04086 -0.25642 D26 1.07687 -0.00011 0.00000 -0.01386 -0.01384 1.06303 D27 3.00462 0.00034 0.00000 0.00655 0.00655 3.01117 D28 3.03206 0.00039 0.00000 -0.03625 -0.03626 2.99580 D29 -1.95869 -0.00018 0.00000 -0.00925 -0.00924 -1.96793 D30 -0.03094 0.00027 0.00000 0.01116 0.01115 -0.01980 D31 -0.02336 0.00001 0.00000 -0.00299 -0.00299 -0.02636 D32 3.12965 0.00004 0.00000 -0.00007 -0.00008 3.12957 D33 3.12297 -0.00006 0.00000 -0.00500 -0.00500 3.11797 D34 -0.00720 -0.00003 0.00000 -0.00209 -0.00209 -0.00929 D35 -1.23215 0.00141 0.00000 -0.08709 -0.08723 -1.31938 D36 2.91124 0.00056 0.00000 -0.08961 -0.08949 2.82175 D37 -1.47296 0.00088 0.00000 0.09499 0.09534 -1.37762 D38 -1.11012 0.00086 0.00000 0.06463 0.06428 -1.04584 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.193815 0.001800 NO RMS Displacement 0.040781 0.001200 NO Predicted change in Energy=-4.412778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.865576 -0.601223 0.020827 2 6 0 -3.679171 -1.040407 0.533698 3 6 0 -2.694461 -0.128146 1.049046 4 6 0 -2.980035 1.305186 0.939926 5 6 0 -4.244606 1.710945 0.369810 6 6 0 -5.159832 0.799110 -0.058680 7 1 0 -1.301373 -1.679144 1.544748 8 1 0 -5.600964 -1.318511 -0.333561 9 1 0 -3.465820 -2.104535 0.589434 10 6 0 -1.475716 -0.607301 1.513243 11 6 0 -2.037834 2.257931 1.243124 12 1 0 -4.447150 2.776005 0.294473 13 1 0 -6.109346 1.123391 -0.474144 14 1 0 -1.127544 2.049267 1.787712 15 8 0 -0.498184 1.476659 -0.481840 16 8 0 1.378420 0.344042 0.783389 17 16 0 0.223989 0.210814 -0.133906 18 1 0 -2.237965 3.304958 1.037433 19 1 0 -0.854293 -0.025681 2.184389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365092 0.000000 3 C 2.448424 1.437866 0.000000 4 C 2.834503 2.481052 1.465571 0.000000 5 C 2.419404 2.813630 2.499313 1.445272 0.000000 6 C 1.433123 2.434562 2.857431 2.450477 1.361133 7 H 4.023406 2.661603 2.142898 3.477060 4.640668 8 H 1.086686 2.126679 3.431666 3.921074 3.392939 9 H 2.131332 1.086735 2.170796 3.461940 3.900337 10 C 3.703850 2.449961 1.389392 2.499855 3.787935 11 C 4.202963 3.751840 2.482375 1.373825 2.435511 12 H 3.414035 3.900259 3.474966 2.175395 1.086763 13 H 2.183175 3.406394 3.943082 3.438783 2.129491 14 H 4.911199 4.198743 2.782442 2.168899 3.441073 15 O 4.862550 4.181581 3.121321 2.865381 3.849140 16 O 6.361016 5.249597 4.108758 4.465919 5.801542 17 S 5.156260 4.152819 3.167273 3.551976 4.740513 18 H 4.816231 4.605759 3.463340 2.135243 2.648246 19 H 4.593762 3.425549 2.164653 2.799764 4.219335 6 7 8 9 10 6 C 0.000000 7 H 4.858027 0.000000 8 H 2.180476 4.705802 0.000000 9 H 3.423577 2.403833 2.455319 0.000000 10 C 4.245191 1.086387 4.575388 2.656248 0.000000 11 C 3.683710 4.016704 5.288928 4.636547 2.932319 12 H 2.130902 5.595306 4.300089 4.986951 4.664931 13 H 1.085977 5.920028 2.498220 4.305686 5.330622 14 H 4.607754 3.740361 5.987755 4.915026 2.693308 15 O 4.729598 3.835527 5.820079 4.772782 3.046114 16 O 6.607942 3.442999 7.261092 5.431373 3.095776 17 S 5.416389 2.952381 6.025676 4.415739 2.504278 18 H 4.002254 5.096650 5.879272 5.565154 4.014123 19 H 4.924358 1.828377 5.526515 3.699404 1.083921 11 12 13 14 15 11 C 0.000000 12 H 2.640671 0.000000 13 H 4.562170 2.466738 0.000000 14 H 1.081085 3.711832 5.549017 0.000000 15 O 2.440576 4.229101 5.622277 2.423807 0.000000 16 O 3.942729 6.331725 7.632523 3.193166 2.530862 17 S 3.347050 5.346330 6.407783 2.983147 1.498317 18 H 1.085645 2.390038 4.693792 1.836494 2.945795 19 H 2.738911 4.932530 6.000313 2.130125 3.081009 16 17 18 19 16 O 0.000000 17 S 1.480504 0.000000 18 H 4.680790 4.123952 0.000000 19 H 2.661673 2.567706 3.784602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870062 -1.043287 -0.459472 2 6 0 -1.686775 -1.519634 0.026739 3 6 0 -0.684440 -0.642754 0.568832 4 6 0 -0.948827 0.797841 0.517006 5 6 0 -2.211202 1.244166 -0.027066 6 6 0 -3.143416 0.363329 -0.482903 7 1 0 0.688347 -2.232412 0.993628 8 1 0 -3.618939 -1.735293 -0.835236 9 1 0 -1.489340 -2.588203 0.039949 10 6 0 0.530212 -1.157652 1.004618 11 6 0 0.010062 1.723965 0.849000 12 1 0 -2.397962 2.314257 -0.059912 13 1 0 -4.090888 0.717569 -0.878070 14 1 0 0.921038 1.480870 1.377936 15 8 0 1.524817 0.986553 -0.916828 16 8 0 3.393126 -0.221928 0.289098 17 16 0 2.230064 -0.302437 -0.623423 18 1 0 -0.175522 2.781014 0.685191 19 1 0 1.165396 -0.611666 1.692603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0744681 0.6171890 0.5454271 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.5765328204 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003977 -0.001242 0.000757 Ang= 0.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198672091 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593169 -0.000839911 0.000267037 2 6 -0.000946269 -0.000624232 -0.000636056 3 6 0.003814411 -0.001042290 0.000028191 4 6 0.001999361 0.002749626 0.000279365 5 6 -0.000846336 0.000010028 -0.000669127 6 6 0.000151562 0.001073370 0.000083411 7 1 -0.000068697 -0.000075181 -0.000090847 8 1 -0.000016232 -0.000006380 0.000017084 9 1 0.000014738 0.000018856 -0.000004376 10 6 -0.001564137 -0.000985766 0.001844968 11 6 -0.003492307 -0.001305918 0.002125345 12 1 -0.000006516 -0.000000014 0.000007827 13 1 -0.000020946 -0.000003167 0.000031067 14 1 0.000030489 0.000332329 -0.000611128 15 8 0.003408889 -0.001584341 -0.002225485 16 8 -0.000380909 -0.000477953 -0.000318429 17 16 -0.003261414 0.002649112 0.000728800 18 1 0.000299198 0.000039765 -0.000151567 19 1 0.000291946 0.000072068 -0.000706080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814411 RMS 0.001302033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545728 RMS 0.001014633 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01395 0.00649 0.01216 0.01365 0.01578 Eigenvalues --- 0.01824 0.01903 0.02033 0.02184 0.02216 Eigenvalues --- 0.02628 0.02695 0.02835 0.03065 0.03780 Eigenvalues --- 0.04994 0.08661 0.10756 0.11017 0.11375 Eigenvalues --- 0.11703 0.12308 0.12444 0.12708 0.14193 Eigenvalues --- 0.17341 0.18323 0.18680 0.19609 0.20816 Eigenvalues --- 0.23660 0.28272 0.31280 0.32241 0.35075 Eigenvalues --- 0.35317 0.35424 0.35619 0.35763 0.36242 Eigenvalues --- 0.36319 0.37161 0.37352 0.45559 0.53146 Eigenvalues --- 0.54240 0.54855 0.58535 0.66889 0.76526 Eigenvalues --- 0.96041 Eigenvectors required to have negative eigenvalues: R16 D20 R18 D25 D28 1 0.65807 -0.32179 0.29511 0.28814 0.23829 D18 D15 D10 D27 D12 1 -0.22186 0.15858 -0.12739 0.11483 -0.10947 RFO step: Lambda0=6.177462898D-04 Lambda=-4.07996257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04141446 RMS(Int)= 0.00167623 Iteration 2 RMS(Cart)= 0.00236098 RMS(Int)= 0.00011771 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00011768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57965 -0.00030 0.00000 0.00309 0.00310 2.58275 R2 2.70821 0.00092 0.00000 -0.00460 -0.00459 2.70362 R3 2.05354 0.00001 0.00000 -0.00003 -0.00003 2.05351 R4 2.71717 0.00098 0.00000 -0.00566 -0.00566 2.71152 R5 2.05363 -0.00002 0.00000 -0.00007 -0.00007 2.05356 R6 2.76953 0.00296 0.00000 -0.00824 -0.00825 2.76128 R7 2.62557 -0.00049 0.00000 0.00887 0.00887 2.63444 R8 2.73117 0.00060 0.00000 -0.00415 -0.00416 2.72701 R9 2.59615 -0.00267 0.00000 0.00598 0.00598 2.60213 R10 2.57217 -0.00050 0.00000 0.00272 0.00272 2.57488 R11 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R12 2.05220 0.00001 0.00000 -0.00007 -0.00007 2.05213 R13 2.05297 0.00006 0.00000 0.00018 0.00018 2.05315 R14 2.04831 -0.00023 0.00000 0.00081 0.00081 2.04913 R15 2.04295 -0.00098 0.00000 -0.00181 -0.00171 2.04124 R16 4.61202 0.00010 0.00000 -0.11763 -0.11768 4.49434 R17 2.05157 0.00001 0.00000 -0.00011 -0.00011 2.05146 R18 4.58033 0.00114 0.00000 -0.08254 -0.08254 4.49779 R19 2.83141 -0.00349 0.00000 0.00744 0.00744 2.83885 R20 2.79775 -0.00054 0.00000 -0.00084 -0.00084 2.79690 A1 2.11024 0.00044 0.00000 -0.00044 -0.00045 2.10978 A2 2.09244 -0.00022 0.00000 -0.00055 -0.00055 2.09189 A3 2.08051 -0.00022 0.00000 0.00099 0.00099 2.08150 A4 2.12437 0.00021 0.00000 -0.00085 -0.00087 2.12350 A5 2.10009 -0.00010 0.00000 -0.00066 -0.00066 2.09943 A6 2.05830 -0.00011 0.00000 0.00165 0.00166 2.05996 A7 2.04921 -0.00096 0.00000 0.00215 0.00205 2.05125 A8 2.09633 -0.00112 0.00000 0.00271 0.00267 2.09899 A9 2.13303 0.00213 0.00000 -0.00668 -0.00671 2.12632 A10 2.06512 0.00023 0.00000 0.00164 0.00158 2.06669 A11 2.12725 -0.00028 0.00000 -0.00178 -0.00176 2.12549 A12 2.08568 0.00005 0.00000 -0.00047 -0.00045 2.08524 A13 2.12285 -0.00010 0.00000 -0.00091 -0.00096 2.12188 A14 2.05506 0.00005 0.00000 0.00141 0.00143 2.05649 A15 2.10527 0.00005 0.00000 -0.00052 -0.00050 2.10477 A16 2.09331 0.00020 0.00000 -0.00094 -0.00096 2.09234 A17 2.08578 -0.00010 0.00000 0.00127 0.00129 2.08707 A18 2.10401 -0.00009 0.00000 -0.00034 -0.00033 2.10368 A19 2.08370 -0.00017 0.00000 -0.00354 -0.00377 2.07993 A20 2.12318 0.00034 0.00000 -0.00652 -0.00674 2.11643 A21 2.00363 0.00006 0.00000 -0.00401 -0.00425 1.99938 A22 2.15891 -0.00014 0.00000 0.00269 0.00252 2.16143 A23 1.62549 -0.00241 0.00000 0.02156 0.02164 1.64713 A24 2.09507 0.00153 0.00000 -0.00535 -0.00529 2.08979 A25 2.02284 -0.00122 0.00000 0.00187 0.00195 2.02480 A26 1.86619 0.00034 0.00000 -0.02796 -0.02796 1.83823 A27 1.99368 -0.00355 0.00000 0.03019 0.02954 2.02322 A28 1.67831 -0.00215 0.00000 0.04968 0.05037 1.72867 A29 2.03050 0.00120 0.00000 -0.00143 -0.00143 2.02907 D1 0.03173 -0.00006 0.00000 0.00091 0.00093 0.03266 D2 -3.14149 -0.00020 0.00000 0.00623 0.00625 -3.13524 D3 -3.10980 0.00005 0.00000 -0.00248 -0.00247 -3.11227 D4 0.00016 -0.00009 0.00000 0.00284 0.00285 0.00301 D5 0.01033 0.00007 0.00000 -0.00673 -0.00671 0.00361 D6 3.13773 0.00008 0.00000 -0.00684 -0.00684 3.13090 D7 -3.13132 -0.00004 0.00000 -0.00336 -0.00334 -3.13466 D8 -0.00392 -0.00003 0.00000 -0.00348 -0.00346 -0.00738 D9 -0.05505 0.00002 0.00000 0.01537 0.01535 -0.03970 D10 -3.09577 -0.00061 0.00000 0.03560 0.03565 -3.06012 D11 3.11744 0.00016 0.00000 0.01021 0.01019 3.12763 D12 0.07672 -0.00048 0.00000 0.03044 0.03048 0.10721 D13 0.03810 0.00008 0.00000 -0.02571 -0.02573 0.01237 D14 -2.99411 0.00007 0.00000 -0.01920 -0.01922 -3.01334 D15 3.07655 0.00052 0.00000 -0.04580 -0.04577 3.03077 D16 0.04433 0.00051 0.00000 -0.03929 -0.03926 0.00507 D17 -0.07114 0.00027 0.00000 -0.01787 -0.01781 -0.08895 D18 -2.79158 -0.00038 0.00000 0.02186 0.02183 -2.76975 D19 -3.10687 -0.00019 0.00000 0.00280 0.00283 -3.10404 D20 0.45587 -0.00085 0.00000 0.04253 0.04246 0.49834 D21 0.00138 -0.00012 0.00000 0.02117 0.02117 0.02256 D22 3.14032 -0.00004 0.00000 0.01402 0.01403 -3.12884 D23 3.03628 -0.00013 0.00000 0.01473 0.01473 3.05101 D24 -0.10797 -0.00006 0.00000 0.00758 0.00758 -0.10039 D25 -0.25642 0.00137 0.00000 -0.03874 -0.03872 -0.29514 D26 1.06303 0.00052 0.00000 -0.01009 -0.01010 1.05293 D27 3.01117 -0.00018 0.00000 -0.03104 -0.03104 2.98013 D28 2.99580 0.00135 0.00000 -0.03228 -0.03227 2.96353 D29 -1.96793 0.00050 0.00000 -0.00363 -0.00365 -1.97158 D30 -0.01980 -0.00020 0.00000 -0.02458 -0.02458 -0.04438 D31 -0.02636 0.00003 0.00000 -0.00480 -0.00479 -0.03115 D32 3.12957 0.00003 0.00000 -0.00469 -0.00468 3.12489 D33 3.11797 -0.00004 0.00000 0.00255 0.00255 3.12052 D34 -0.00929 -0.00005 0.00000 0.00266 0.00266 -0.00662 D35 -1.31938 0.00295 0.00000 0.09871 0.09850 -1.22088 D36 2.82175 0.00217 0.00000 0.10321 0.10319 2.92494 D37 -1.37762 -0.00032 0.00000 -0.09789 -0.09793 -1.47555 D38 -1.04584 0.00043 0.00000 -0.06010 -0.06006 -1.10590 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.208871 0.001800 NO RMS Displacement 0.040872 0.001200 NO Predicted change in Energy= 1.115525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.865174 -0.604931 0.030544 2 6 0 -3.676826 -1.038896 0.547710 3 6 0 -2.693252 -0.121755 1.048005 4 6 0 -2.984263 1.306069 0.939571 5 6 0 -4.240661 1.708274 0.354639 6 6 0 -5.156846 0.792282 -0.067451 7 1 0 -1.271029 -1.659293 1.510300 8 1 0 -5.600465 -1.326553 -0.315092 9 1 0 -3.462900 -2.102378 0.612198 10 6 0 -1.452477 -0.588517 1.479379 11 6 0 -2.045288 2.263400 1.252529 12 1 0 -4.442092 2.772648 0.267572 13 1 0 -6.103634 1.113836 -0.491085 14 1 0 -1.155345 2.066279 1.832125 15 8 0 -0.487272 1.532806 -0.389160 16 8 0 1.366429 0.233513 0.746728 17 16 0 0.171386 0.208521 -0.126092 18 1 0 -2.240375 3.305513 1.019208 19 1 0 -0.837377 -0.007460 2.157496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366732 0.000000 3 C 2.446616 1.434874 0.000000 4 C 2.831268 2.476300 1.461207 0.000000 5 C 2.417845 2.811073 2.494842 1.443070 0.000000 6 C 1.430693 2.433537 2.854646 2.449120 1.362570 7 H 4.027310 2.664456 2.144868 3.471927 4.636245 8 H 1.086671 2.127806 3.429498 3.917830 3.392312 9 H 2.132379 1.086700 2.169137 3.457424 3.897732 10 C 3.707545 2.453279 1.394085 2.495439 3.783419 11 C 4.203847 3.750180 2.480051 1.376989 2.435987 12 H 3.412217 3.897690 3.470603 2.174329 1.086760 13 H 2.181753 3.406282 3.940329 3.437181 2.130558 14 H 4.913643 4.201155 2.787022 2.172444 3.439521 15 O 4.889999 4.202931 3.109559 2.837587 3.830398 16 O 6.328410 5.205098 4.086317 4.485096 5.811033 17 S 5.104231 4.101072 3.113476 3.506903 4.684711 18 H 4.812338 4.599956 3.457179 2.134827 2.644611 19 H 4.593913 3.423118 2.165249 2.796036 4.216204 6 7 8 9 10 6 C 0.000000 7 H 4.857890 0.000000 8 H 2.178895 4.710285 0.000000 9 H 3.422052 2.409815 2.455801 0.000000 10 C 4.245191 1.086481 4.579369 2.661875 0.000000 11 C 3.686236 4.006675 5.290036 4.634616 2.921698 12 H 2.131892 5.589465 4.299392 4.984322 4.658724 13 H 1.085942 5.920292 2.497929 4.305200 5.330479 14 H 4.609064 3.741235 5.990070 4.918407 2.694561 15 O 4.738860 3.796277 5.858852 4.803295 2.987151 16 O 6.597593 3.334958 7.217955 5.366274 3.026341 17 S 5.360436 2.871772 5.975486 4.369595 2.418623 18 H 4.000370 5.082332 5.875933 5.559272 3.999501 19 H 4.924205 1.826327 5.526364 3.697296 1.084351 11 12 13 14 15 11 C 0.000000 12 H 2.640861 0.000000 13 H 4.564194 2.467375 0.000000 14 H 1.080179 3.708031 5.548876 0.000000 15 O 2.378303 4.196321 5.632890 2.380130 0.000000 16 O 4.002011 6.357336 7.622926 3.300979 2.532709 17 S 3.322163 5.292816 6.350488 3.007672 1.502253 18 H 1.085585 2.386726 4.691397 1.836797 2.863453 19 H 2.726687 4.928974 6.000480 2.123055 2.996740 16 17 18 19 16 O 0.000000 17 S 1.480057 0.000000 18 H 4.745573 4.088968 0.000000 19 H 2.627754 2.505798 3.773578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855608 -1.066672 -0.439883 2 6 0 -1.665891 -1.526300 0.051313 3 6 0 -0.669629 -0.633326 0.569889 4 6 0 -0.949574 0.799521 0.509030 5 6 0 -2.208280 1.230082 -0.050191 6 6 0 -3.136371 0.335261 -0.491257 7 1 0 0.744026 -2.196147 0.969426 8 1 0 -3.600407 -1.771094 -0.800324 9 1 0 -1.460370 -2.592992 0.080403 10 6 0 0.571376 -1.123480 0.973779 11 6 0 0.000567 1.738888 0.842079 12 1 0 -2.401526 2.298270 -0.101948 13 1 0 -4.084570 0.677637 -0.894949 14 1 0 0.894537 1.516466 1.406112 15 8 0 1.535884 1.047290 -0.837450 16 8 0 3.389717 -0.302006 0.238337 17 16 0 2.185864 -0.289915 -0.622570 18 1 0 -0.187982 2.789348 0.643388 19 1 0 1.198115 -0.568965 1.663366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0892796 0.6265627 0.5491446 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.3838309525 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.59D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000208 -0.001371 -0.001424 Ang= -0.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198309520 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248528 -0.000594759 0.000189770 2 6 -0.000565864 -0.000638333 -0.000418167 3 6 0.002230386 -0.000450221 -0.000095501 4 6 0.001210164 0.002262008 0.000070664 5 6 -0.000654042 0.000120375 -0.000311349 6 6 0.000026438 0.000817284 -0.000076405 7 1 -0.000071675 -0.000098724 0.000210655 8 1 -0.000035214 0.000008955 -0.000007688 9 1 0.000056061 0.000017589 -0.000058799 10 6 0.000056656 -0.000774823 0.001193896 11 6 -0.002356636 -0.001099880 0.000617251 12 1 -0.000024287 0.000007045 0.000035428 13 1 -0.000049518 -0.000027414 0.000073002 14 1 -0.000057670 0.000308298 0.000355243 15 8 0.000546013 -0.000068050 -0.002888701 16 8 0.000648281 -0.000440392 0.001159020 17 16 -0.001441960 0.000834923 -0.000600540 18 1 0.000552683 0.000186475 0.000371756 19 1 -0.000318342 -0.000370354 0.000180466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888701 RMS 0.000819796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528975 RMS 0.000735431 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00813 0.00816 0.01228 0.01372 0.01592 Eigenvalues --- 0.01816 0.01907 0.02032 0.02184 0.02220 Eigenvalues --- 0.02629 0.02709 0.02835 0.03060 0.03749 Eigenvalues --- 0.05046 0.08666 0.10814 0.11020 0.11378 Eigenvalues --- 0.11703 0.12309 0.12444 0.12711 0.14214 Eigenvalues --- 0.17346 0.18375 0.18683 0.19650 0.20988 Eigenvalues --- 0.23713 0.28266 0.31314 0.32246 0.35078 Eigenvalues --- 0.35328 0.35463 0.35621 0.35766 0.36245 Eigenvalues --- 0.36320 0.37163 0.37352 0.45537 0.53159 Eigenvalues --- 0.54258 0.54870 0.58770 0.66855 0.76615 Eigenvalues --- 0.96006 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 0.67543 -0.38021 0.30814 -0.29241 0.24333 R18 D15 D27 D10 D17 1 0.20885 0.11785 0.09868 -0.08842 0.08799 RFO step: Lambda0=2.749281685D-04 Lambda=-3.40137417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03773732 RMS(Int)= 0.00104861 Iteration 2 RMS(Cart)= 0.00168751 RMS(Int)= 0.00019255 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00019254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58275 0.00005 0.00000 0.00408 0.00407 2.58682 R2 2.70362 0.00072 0.00000 -0.00311 -0.00311 2.70050 R3 2.05351 0.00002 0.00000 0.00014 0.00014 2.05365 R4 2.71152 0.00087 0.00000 -0.00329 -0.00330 2.70822 R5 2.05356 -0.00001 0.00000 -0.00011 -0.00011 2.05346 R6 2.76128 0.00253 0.00000 -0.00362 -0.00361 2.75767 R7 2.63444 0.00061 0.00000 0.01196 0.01196 2.64640 R8 2.72701 0.00052 0.00000 -0.00442 -0.00441 2.72260 R9 2.60213 -0.00186 0.00000 0.00515 0.00515 2.60729 R10 2.57488 -0.00028 0.00000 0.00298 0.00298 2.57786 R11 2.05368 0.00001 0.00000 0.00000 0.00000 2.05368 R12 2.05213 0.00001 0.00000 -0.00007 -0.00007 2.05206 R13 2.05315 0.00009 0.00000 0.00097 0.00097 2.05412 R14 2.04913 -0.00027 0.00000 -0.00014 -0.00014 2.04899 R15 2.04124 -0.00060 0.00000 0.00108 0.00123 2.04247 R16 4.49434 0.00004 0.00000 -0.11375 -0.11374 4.38060 R17 2.05146 0.00000 0.00000 -0.00020 -0.00020 2.05126 R18 4.49779 0.00162 0.00000 0.00151 0.00144 4.49923 R19 2.83885 -0.00060 0.00000 0.01178 0.01178 2.85063 R20 2.79690 0.00120 0.00000 0.00368 0.00368 2.80058 A1 2.10978 0.00037 0.00000 0.00122 0.00120 2.11099 A2 2.09189 -0.00015 0.00000 -0.00066 -0.00066 2.09124 A3 2.08150 -0.00022 0.00000 -0.00055 -0.00054 2.08096 A4 2.12350 0.00021 0.00000 -0.00112 -0.00113 2.12237 A5 2.09943 -0.00009 0.00000 -0.00037 -0.00038 2.09906 A6 2.05996 -0.00013 0.00000 0.00134 0.00134 2.06130 A7 2.05125 -0.00091 0.00000 -0.00170 -0.00171 2.04955 A8 2.09899 -0.00099 0.00000 0.00181 0.00178 2.10078 A9 2.12632 0.00197 0.00000 -0.00123 -0.00125 2.12507 A10 2.06669 0.00028 0.00000 0.00484 0.00480 2.07150 A11 2.12549 0.00000 0.00000 -0.01116 -0.01121 2.11428 A12 2.08524 -0.00027 0.00000 0.00444 0.00437 2.08961 A13 2.12188 -0.00005 0.00000 -0.00242 -0.00241 2.11947 A14 2.05649 0.00003 0.00000 0.00188 0.00188 2.05837 A15 2.10477 0.00002 0.00000 0.00051 0.00051 2.10528 A16 2.09234 0.00011 0.00000 -0.00125 -0.00126 2.09108 A17 2.08707 -0.00008 0.00000 0.00037 0.00037 2.08744 A18 2.10368 -0.00003 0.00000 0.00088 0.00089 2.10457 A19 2.07993 -0.00011 0.00000 -0.00961 -0.01037 2.06956 A20 2.11643 0.00000 0.00000 -0.00881 -0.00957 2.10687 A21 1.99938 -0.00010 0.00000 -0.01036 -0.01123 1.98814 A22 2.16143 -0.00033 0.00000 -0.00429 -0.00469 2.15674 A23 1.64713 -0.00131 0.00000 0.00079 0.00080 1.64793 A24 2.08979 0.00123 0.00000 0.00693 0.00667 2.09646 A25 2.02480 -0.00081 0.00000 -0.00812 -0.00850 2.01629 A26 1.83823 -0.00035 0.00000 -0.01229 -0.01226 1.82597 A27 2.02322 -0.00196 0.00000 -0.03278 -0.03321 1.99001 A28 1.72867 -0.00124 0.00000 -0.06045 -0.05998 1.66869 A29 2.02907 0.00108 0.00000 -0.00306 -0.00306 2.02601 D1 0.03266 -0.00009 0.00000 0.00638 0.00640 0.03906 D2 -3.13524 -0.00034 0.00000 -0.00040 -0.00038 -3.13563 D3 -3.11227 0.00010 0.00000 0.00729 0.00730 -3.10497 D4 0.00301 -0.00015 0.00000 0.00051 0.00051 0.00352 D5 0.00361 0.00017 0.00000 0.00342 0.00343 0.00704 D6 3.13090 0.00016 0.00000 0.00333 0.00331 3.13421 D7 -3.13466 -0.00002 0.00000 0.00252 0.00254 -3.13213 D8 -0.00738 -0.00003 0.00000 0.00243 0.00242 -0.00496 D9 -0.03970 -0.00017 0.00000 -0.01218 -0.01218 -0.05188 D10 -3.06012 -0.00097 0.00000 -0.00186 -0.00187 -3.06199 D11 3.12763 0.00008 0.00000 -0.00552 -0.00551 3.12212 D12 0.10721 -0.00072 0.00000 0.00480 0.00480 0.11201 D13 0.01237 0.00038 0.00000 0.00864 0.00864 0.02101 D14 -3.01334 0.00036 0.00000 0.02711 0.02706 -2.98628 D15 3.03077 0.00098 0.00000 -0.00163 -0.00160 3.02917 D16 0.00507 0.00095 0.00000 0.01684 0.01681 0.02188 D17 -0.08895 0.00013 0.00000 -0.00402 -0.00383 -0.09278 D18 -2.76975 0.00068 0.00000 0.07015 0.06997 -2.69978 D19 -3.10404 -0.00049 0.00000 0.00678 0.00696 -3.09709 D20 0.49834 0.00006 0.00000 0.08094 0.08076 0.57909 D21 0.02256 -0.00034 0.00000 0.00062 0.00064 0.02320 D22 -3.12884 -0.00017 0.00000 -0.00213 -0.00209 -3.13094 D23 3.05101 -0.00030 0.00000 -0.01848 -0.01857 3.03244 D24 -0.10039 -0.00013 0.00000 -0.02123 -0.02131 -0.12170 D25 -0.29514 0.00102 0.00000 -0.06132 -0.06129 -0.35643 D26 1.05293 0.00121 0.00000 0.00222 0.00228 1.05521 D27 2.98013 0.00032 0.00000 -0.00985 -0.00985 2.97028 D28 2.96353 0.00096 0.00000 -0.04267 -0.04270 2.92083 D29 -1.97158 0.00115 0.00000 0.02087 0.02087 -1.95070 D30 -0.04438 0.00026 0.00000 0.00880 0.00874 -0.03564 D31 -0.03115 0.00006 0.00000 -0.00674 -0.00677 -0.03791 D32 3.12489 0.00007 0.00000 -0.00664 -0.00665 3.11824 D33 3.12052 -0.00012 0.00000 -0.00393 -0.00396 3.11656 D34 -0.00662 -0.00010 0.00000 -0.00383 -0.00384 -0.01047 D35 -1.22088 0.00145 0.00000 -0.07155 -0.07169 -1.29257 D36 2.92494 0.00072 0.00000 -0.07600 -0.07589 2.84905 D37 -1.47555 0.00070 0.00000 0.06633 0.06671 -1.40884 D38 -1.10590 0.00083 0.00000 0.04482 0.04443 -1.06147 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.179095 0.001800 NO RMS Displacement 0.038235 0.001200 NO Predicted change in Energy=-3.179625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866405 -0.600218 0.033800 2 6 0 -3.672249 -1.039352 0.538782 3 6 0 -2.687538 -0.126538 1.039757 4 6 0 -2.976278 1.299805 0.931506 5 6 0 -4.232732 1.709503 0.357749 6 6 0 -5.157384 0.795988 -0.056261 7 1 0 -1.264861 -1.668499 1.484019 8 1 0 -5.606302 -1.319558 -0.306961 9 1 0 -3.460384 -2.103547 0.597039 10 6 0 -1.437470 -0.595515 1.462317 11 6 0 -2.014395 2.246292 1.218840 12 1 0 -4.430822 2.774749 0.273744 13 1 0 -6.108930 1.120205 -0.466903 14 1 0 -1.140560 2.046205 1.822638 15 8 0 -0.548714 1.515128 -0.421535 16 8 0 1.322683 0.328285 0.814143 17 16 0 0.151162 0.221323 -0.087205 18 1 0 -2.190655 3.291048 0.982862 19 1 0 -0.855626 -0.041946 2.190790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368888 0.000000 3 C 2.446177 1.433130 0.000000 4 C 2.826401 2.471895 1.459296 0.000000 5 C 2.416877 2.811249 2.494756 1.440738 0.000000 6 C 1.429045 2.434784 2.855249 2.446781 1.364146 7 H 4.026844 2.661732 2.144533 3.470598 4.635476 8 H 1.086746 2.129403 3.428721 3.913041 3.391717 9 H 2.134040 1.086642 2.168375 3.453843 3.897836 10 C 3.714603 2.458484 1.400416 2.498385 3.787699 11 C 4.200107 3.742515 2.472957 1.379716 2.439394 12 H 3.411408 3.897826 3.470343 2.173432 1.086759 13 H 2.180465 3.407713 3.940852 3.435304 2.132473 14 H 4.907690 4.192661 2.779723 2.172808 3.438139 15 O 4.829542 4.147777 3.066759 2.787499 3.770551 16 O 6.306811 5.186097 4.042232 4.408933 5.742708 17 S 5.085818 4.074264 3.073966 3.461470 4.650934 18 H 4.816877 4.598336 3.453987 2.141235 2.657467 19 H 4.588096 3.414281 2.165164 2.807714 4.222850 6 7 8 9 10 6 C 0.000000 7 H 4.857766 0.000000 8 H 2.177134 4.709297 0.000000 9 H 3.422559 2.407555 2.456994 0.000000 10 C 4.252072 1.086996 4.586256 2.667404 0.000000 11 C 3.688854 3.994710 5.286317 4.625864 2.909981 12 H 2.133610 5.588428 4.299107 4.984379 4.661710 13 H 1.085903 5.920133 2.496129 4.305734 5.337426 14 H 4.607405 3.732176 5.983846 4.909595 2.682662 15 O 4.678721 3.778820 5.798946 4.755010 2.965400 16 O 6.554968 3.336355 7.209930 5.370165 2.981943 17 S 5.339649 2.836422 5.964142 4.349307 2.364740 18 H 4.013300 5.070045 5.881154 5.555423 3.987798 19 H 4.925088 1.820075 5.517244 3.684428 1.084276 11 12 13 14 15 11 C 0.000000 12 H 2.647942 0.000000 13 H 4.568919 2.470247 0.000000 14 H 1.080831 3.708865 5.548350 0.000000 15 O 2.318114 4.140148 5.574408 2.380891 0.000000 16 O 3.870222 6.275352 7.582683 3.167945 2.537246 17 S 3.239735 5.257837 6.335685 2.940449 1.508487 18 H 1.085481 2.405777 4.708212 1.832364 2.796819 19 H 2.742893 4.938711 6.000928 2.139415 3.056619 16 17 18 19 16 O 0.000000 17 S 1.482002 0.000000 18 H 4.598910 4.006540 0.000000 19 H 2.603317 2.504435 3.788171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862848 -1.037314 -0.428536 2 6 0 -1.667166 -1.518659 0.032449 3 6 0 -0.656751 -0.645839 0.553129 4 6 0 -0.921976 0.788607 0.513574 5 6 0 -2.181795 1.244657 -0.016142 6 6 0 -3.130497 0.366260 -0.451202 7 1 0 0.746467 -2.229962 0.900341 8 1 0 -3.621966 -1.728146 -0.785617 9 1 0 -1.473281 -2.587840 0.039549 10 6 0 0.592691 -1.154289 0.929347 11 6 0 0.062078 1.704922 0.822806 12 1 0 -2.362391 2.315796 -0.049192 13 1 0 -4.083879 0.724507 -0.827906 14 1 0 0.943743 1.463424 1.399468 15 8 0 1.482345 1.022374 -0.877377 16 8 0 3.355833 -0.249754 0.266894 17 16 0 2.165319 -0.296702 -0.614471 18 1 0 -0.100011 2.761960 0.636620 19 1 0 1.198367 -0.643542 1.669582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1211017 0.6362297 0.5569835 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.4531833794 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004070 -0.002821 0.002112 Ang= -0.62 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198426750 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263729 0.000197057 -0.000018303 2 6 0.000264604 0.000370257 0.000322793 3 6 -0.000762945 0.000404073 -0.001254479 4 6 0.000276301 -0.000690099 -0.000709848 5 6 0.000133003 -0.000038167 0.000242094 6 6 0.000073535 -0.000438974 0.000029112 7 1 -0.000007089 -0.000088983 -0.000121163 8 1 0.000023832 0.000001406 -0.000030331 9 1 0.000035616 -0.000019568 -0.000099573 10 6 0.000807913 -0.000617307 0.000596411 11 6 0.000476220 0.000243762 0.000933125 12 1 0.000017237 0.000006469 0.000003003 13 1 0.000013891 0.000017117 -0.000040433 14 1 0.000164766 0.000046399 -0.000106975 15 8 -0.000510724 0.001021105 -0.000548518 16 8 0.000340057 0.000189044 0.000696654 17 16 -0.001569024 -0.001058429 0.000456193 18 1 0.000020186 0.000022711 -0.000208497 19 1 0.000466350 0.000432126 -0.000141265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569024 RMS 0.000481180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003814293 RMS 0.000774770 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 0.00828 0.01236 0.01367 0.01592 Eigenvalues --- 0.01820 0.01908 0.02032 0.02184 0.02220 Eigenvalues --- 0.02630 0.02716 0.02836 0.03078 0.03754 Eigenvalues --- 0.05044 0.08667 0.10826 0.11017 0.11374 Eigenvalues --- 0.11702 0.12307 0.12444 0.12710 0.14196 Eigenvalues --- 0.17349 0.18373 0.18685 0.19648 0.20992 Eigenvalues --- 0.23695 0.28220 0.31312 0.32245 0.35079 Eigenvalues --- 0.35332 0.35499 0.35623 0.35767 0.36244 Eigenvalues --- 0.36320 0.37164 0.37352 0.45465 0.53152 Eigenvalues --- 0.54252 0.54868 0.58671 0.66809 0.76567 Eigenvalues --- 0.95994 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.67344 0.36829 -0.29554 0.28107 -0.24639 R18 D15 A28 D27 R7 1 -0.18913 -0.10832 -0.10798 -0.10098 0.09634 RFO step: Lambda0=1.200182779D-04 Lambda=-1.02956820D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00949278 RMS(Int)= 0.00009835 Iteration 2 RMS(Cart)= 0.00012136 RMS(Int)= 0.00004462 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58682 0.00013 0.00000 -0.00172 -0.00172 2.58510 R2 2.70050 -0.00022 0.00000 0.00161 0.00161 2.70211 R3 2.05365 -0.00001 0.00000 -0.00006 -0.00006 2.05359 R4 2.70822 -0.00040 0.00000 0.00148 0.00148 2.70970 R5 2.05346 0.00002 0.00000 0.00009 0.00009 2.05355 R6 2.75767 -0.00038 0.00000 0.00267 0.00267 2.76034 R7 2.64640 0.00132 0.00000 -0.00457 -0.00457 2.64183 R8 2.72260 -0.00028 0.00000 0.00212 0.00212 2.72472 R9 2.60729 -0.00018 0.00000 -0.00319 -0.00319 2.60410 R10 2.57786 0.00016 0.00000 -0.00138 -0.00138 2.57648 R11 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R12 2.05206 0.00001 0.00000 0.00006 0.00006 2.05212 R13 2.05412 0.00008 0.00000 -0.00023 -0.00023 2.05390 R14 2.04899 0.00038 0.00000 0.00020 0.00020 2.04918 R15 2.04247 -0.00047 0.00000 -0.00002 -0.00001 2.04246 R16 4.38060 -0.00168 0.00000 0.06230 0.06230 4.44290 R17 2.05126 0.00006 0.00000 0.00017 0.00017 2.05143 R18 4.49923 0.00034 0.00000 0.02249 0.02249 4.52173 R19 2.85063 0.00043 0.00000 -0.00464 -0.00464 2.84599 R20 2.80058 0.00071 0.00000 0.00021 0.00021 2.80078 A1 2.11099 -0.00008 0.00000 -0.00048 -0.00049 2.11050 A2 2.09124 0.00003 0.00000 0.00043 0.00043 2.09167 A3 2.08096 0.00004 0.00000 0.00006 0.00006 2.08101 A4 2.12237 0.00002 0.00000 0.00060 0.00060 2.12297 A5 2.09906 -0.00002 0.00000 0.00013 0.00013 2.09919 A6 2.06130 0.00000 0.00000 -0.00067 -0.00067 2.06063 A7 2.04955 0.00001 0.00000 0.00028 0.00027 2.04982 A8 2.10078 0.00025 0.00000 -0.00127 -0.00129 2.09949 A9 2.12507 -0.00026 0.00000 0.00198 0.00197 2.12704 A10 2.07150 0.00021 0.00000 -0.00188 -0.00190 2.06960 A11 2.11428 -0.00137 0.00000 0.00361 0.00360 2.11788 A12 2.08961 0.00114 0.00000 -0.00054 -0.00056 2.08905 A13 2.11947 -0.00019 0.00000 0.00083 0.00083 2.12030 A14 2.05837 0.00008 0.00000 -0.00091 -0.00091 2.05746 A15 2.10528 0.00012 0.00000 0.00011 0.00011 2.10539 A16 2.09108 0.00003 0.00000 0.00076 0.00075 2.09184 A17 2.08744 0.00000 0.00000 -0.00041 -0.00040 2.08704 A18 2.10457 -0.00003 0.00000 -0.00035 -0.00035 2.10422 A19 2.06956 -0.00004 0.00000 0.00464 0.00443 2.07399 A20 2.10687 0.00018 0.00000 0.00672 0.00651 2.11337 A21 1.98814 0.00010 0.00000 0.00595 0.00572 1.99386 A22 2.15674 -0.00001 0.00000 0.00121 0.00112 2.15787 A23 1.64793 -0.00381 0.00000 -0.00920 -0.00919 1.63874 A24 2.09646 0.00092 0.00000 0.00130 0.00126 2.09771 A25 2.01629 -0.00072 0.00000 0.00085 0.00078 2.01707 A26 1.82597 0.00189 0.00000 0.00789 0.00790 1.83387 A27 1.99001 -0.00307 0.00000 -0.00556 -0.00561 1.98440 A28 1.66869 -0.00223 0.00000 -0.00274 -0.00270 1.66599 A29 2.02601 -0.00050 0.00000 -0.00044 -0.00044 2.02556 D1 0.03906 0.00004 0.00000 -0.00240 -0.00239 0.03667 D2 -3.13563 0.00017 0.00000 -0.00028 -0.00028 -3.13591 D3 -3.10497 -0.00007 0.00000 -0.00217 -0.00217 -3.10715 D4 0.00352 0.00006 0.00000 -0.00006 -0.00006 0.00347 D5 0.00704 -0.00007 0.00000 0.00138 0.00138 0.00842 D6 3.13421 -0.00009 0.00000 0.00129 0.00129 3.13550 D7 -3.13213 0.00004 0.00000 0.00116 0.00116 -3.13097 D8 -0.00496 0.00002 0.00000 0.00107 0.00107 -0.00389 D9 -0.05188 0.00010 0.00000 -0.00152 -0.00152 -0.05340 D10 -3.06199 0.00019 0.00000 -0.00995 -0.00995 -3.07193 D11 3.12212 -0.00002 0.00000 -0.00361 -0.00361 3.11851 D12 0.11201 0.00006 0.00000 -0.01204 -0.01203 0.09998 D13 0.02101 -0.00021 0.00000 0.00626 0.00626 0.02727 D14 -2.98628 -0.00015 0.00000 -0.00390 -0.00391 -2.99019 D15 3.02917 -0.00026 0.00000 0.01455 0.01456 3.04373 D16 0.02188 -0.00019 0.00000 0.00439 0.00439 0.02627 D17 -0.09278 0.00004 0.00000 0.00873 0.00878 -0.08400 D18 -2.69978 -0.00048 0.00000 -0.02899 -0.02904 -2.72882 D19 -3.09709 0.00011 0.00000 0.00007 0.00012 -3.09697 D20 0.57909 -0.00041 0.00000 -0.03765 -0.03769 0.54140 D21 0.02320 0.00019 0.00000 -0.00752 -0.00751 0.01569 D22 -3.13094 0.00015 0.00000 -0.00440 -0.00439 -3.13533 D23 3.03244 -0.00007 0.00000 0.00283 0.00282 3.03526 D24 -0.12170 -0.00012 0.00000 0.00595 0.00594 -0.11576 D25 -0.35643 0.00029 0.00000 0.03180 0.03182 -0.32462 D26 1.05521 -0.00102 0.00000 0.00533 0.00533 1.06054 D27 2.97028 -0.00095 0.00000 0.00918 0.00919 2.97947 D28 2.92083 0.00043 0.00000 0.02163 0.02163 2.94247 D29 -1.95070 -0.00088 0.00000 -0.00485 -0.00485 -1.95556 D30 -0.03564 -0.00081 0.00000 -0.00099 -0.00100 -0.03663 D31 -0.03791 -0.00004 0.00000 0.00366 0.00366 -0.03426 D32 3.11824 -0.00002 0.00000 0.00375 0.00375 3.12200 D33 3.11656 0.00000 0.00000 0.00047 0.00046 3.11702 D34 -0.01047 0.00002 0.00000 0.00056 0.00056 -0.00991 D35 -1.29257 0.00138 0.00000 -0.00437 -0.00441 -1.29698 D36 2.84905 0.00128 0.00000 -0.00449 -0.00446 2.84459 D37 -1.40884 0.00017 0.00000 0.00898 0.00897 -1.39987 D38 -1.06147 0.00065 0.00000 0.00560 0.00561 -1.05586 Item Value Threshold Converged? Maximum Force 0.003814 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.035464 0.001800 NO RMS Displacement 0.009489 0.001200 NO Predicted change in Energy= 8.961348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.864437 -0.600657 0.029904 2 6 0 -3.671982 -1.039070 0.537058 3 6 0 -2.688141 -0.126148 1.041769 4 6 0 -2.975985 1.301771 0.932812 5 6 0 -4.235251 1.709907 0.361297 6 6 0 -5.156980 0.796317 -0.056640 7 1 0 -1.271118 -1.670133 1.499228 8 1 0 -5.602399 -1.319807 -0.315330 9 1 0 -3.458520 -2.103116 0.593069 10 6 0 -1.446012 -0.597658 1.476729 11 6 0 -2.020344 2.250139 1.226607 12 1 0 -4.435177 2.775035 0.280187 13 1 0 -6.108233 1.120280 -0.468249 14 1 0 -1.135418 2.046741 1.812880 15 8 0 -0.538888 1.505642 -0.440302 16 8 0 1.323942 0.327122 0.811364 17 16 0 0.158780 0.215639 -0.097824 18 1 0 -2.200519 3.295870 0.997588 19 1 0 -0.850778 -0.034516 2.186974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367977 0.000000 3 C 2.446486 1.433912 0.000000 4 C 2.828556 2.473979 1.460712 0.000000 5 C 2.417520 2.811590 2.495534 1.441859 0.000000 6 C 1.429897 2.434407 2.855277 2.447701 1.363416 7 H 4.026740 2.662360 2.145021 3.472695 4.637418 8 H 1.086715 2.128823 3.429203 3.915173 3.392062 9 H 2.133341 1.086692 2.168691 3.455651 3.898228 10 C 3.712000 2.456170 1.397997 2.498899 3.787994 11 C 4.200952 3.744633 2.475249 1.378029 2.438529 12 H 3.412067 3.898185 3.471167 2.173860 1.086760 13 H 2.181010 3.407162 3.940909 3.436115 2.131635 14 H 4.908493 4.193340 2.779749 2.171908 3.439406 15 O 4.834042 4.152959 3.078727 2.804718 3.787794 16 O 6.306147 5.186616 4.044175 4.410676 5.746241 17 S 5.090713 4.080699 3.085523 3.473995 4.663811 18 H 4.818277 4.600978 3.456868 2.140555 2.657119 19 H 4.591615 3.419144 2.166978 2.806260 4.222650 6 7 8 9 10 6 C 0.000000 7 H 4.858397 0.000000 8 H 2.177911 4.709070 0.000000 9 H 3.422514 2.406933 2.456620 0.000000 10 C 4.250372 1.086875 4.583506 2.664103 0.000000 11 C 3.687655 4.000524 5.287078 4.628234 2.915882 12 H 2.133021 5.590783 4.299392 4.984788 4.662819 13 H 1.085936 5.920731 2.496653 4.305538 5.335780 14 H 4.607779 3.732551 5.984717 4.909791 2.683712 15 O 4.687975 3.792555 5.799820 4.755548 2.986930 16 O 6.555602 3.346120 7.208052 5.368952 2.995092 17 S 5.347540 2.855051 5.966245 4.351875 2.390822 18 H 4.012459 5.077067 5.882263 5.558350 3.994799 19 H 4.926202 1.823437 5.521902 3.690522 1.084380 11 12 13 14 15 11 C 0.000000 12 H 2.646251 0.000000 13 H 4.567270 2.469309 0.000000 14 H 1.080824 3.710522 5.548943 0.000000 15 O 2.351079 4.160713 5.582731 2.392794 0.000000 16 O 3.880035 6.280277 7.583122 3.163633 2.534899 17 S 3.262191 5.272365 6.342794 2.945958 1.506034 18 H 1.085572 2.404087 4.706602 1.832884 2.834336 19 H 2.740409 4.937341 6.002050 2.133682 3.061362 16 17 18 19 16 O 0.000000 17 S 1.482111 0.000000 18 H 4.611938 4.031630 0.000000 19 H 2.598555 2.510396 3.785223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859933 -1.040540 -0.434865 2 6 0 -1.666346 -1.518892 0.031923 3 6 0 -0.659033 -0.643906 0.557111 4 6 0 -0.925079 0.791719 0.513763 5 6 0 -2.187064 1.243618 -0.017404 6 6 0 -3.130802 0.363292 -0.457048 7 1 0 0.739941 -2.228120 0.923516 8 1 0 -3.615496 -1.732618 -0.796947 9 1 0 -1.469560 -2.587593 0.039089 10 6 0 0.582426 -1.153033 0.949495 11 6 0 0.051004 1.711533 0.830260 12 1 0 -2.370731 2.314253 -0.049839 13 1 0 -4.083505 0.719441 -0.837537 14 1 0 0.942391 1.469438 1.391510 15 8 0 1.491104 1.015356 -0.892825 16 8 0 3.355440 -0.244594 0.274433 17 16 0 2.173148 -0.298896 -0.617695 18 1 0 -0.115779 2.768774 0.648900 19 1 0 1.198996 -0.630082 1.672159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070171 0.6338876 0.5560381 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.4724251492 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001442 0.000706 -0.000307 Ang= 0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198442830 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069332 -0.000108853 0.000030572 2 6 -0.000114895 -0.000077526 -0.000109438 3 6 0.000687634 -0.000074176 -0.000332909 4 6 0.000539881 0.000332110 -0.000032314 5 6 -0.000125933 -0.000006780 -0.000168529 6 6 0.000037761 0.000144692 0.000035157 7 1 -0.000098581 -0.000020402 0.000058378 8 1 0.000004958 -0.000005185 0.000006755 9 1 -0.000005239 0.000004303 0.000006069 10 6 0.000031634 -0.000381589 0.000331021 11 6 -0.000465771 -0.000072402 0.000954298 12 1 0.000003425 -0.000005581 -0.000006460 13 1 0.000003042 0.000006435 0.000000495 14 1 0.000130075 0.000082952 -0.000157552 15 8 0.000460263 -0.000179725 -0.000852975 16 8 0.000135421 -0.000043127 0.000105113 17 16 -0.001189159 0.000374482 0.000469225 18 1 -0.000098464 -0.000034349 -0.000129841 19 1 -0.000005386 0.000064721 -0.000207065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189159 RMS 0.000308149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001837815 RMS 0.000382080 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01546 0.00724 0.01233 0.01377 0.01588 Eigenvalues --- 0.01819 0.01907 0.02031 0.02184 0.02220 Eigenvalues --- 0.02632 0.02722 0.02841 0.03057 0.03776 Eigenvalues --- 0.05068 0.08622 0.10817 0.11026 0.11377 Eigenvalues --- 0.11702 0.12305 0.12444 0.12712 0.14199 Eigenvalues --- 0.17298 0.18396 0.18667 0.19649 0.21057 Eigenvalues --- 0.23629 0.28200 0.31315 0.32244 0.35071 Eigenvalues --- 0.35330 0.35484 0.35622 0.35763 0.36239 Eigenvalues --- 0.36319 0.37163 0.37352 0.45589 0.53055 Eigenvalues --- 0.54229 0.54872 0.58431 0.66882 0.76420 Eigenvalues --- 0.94745 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.68146 0.35059 -0.31283 -0.26989 0.26423 R18 D15 R7 D27 R19 1 -0.20761 -0.10715 0.09356 -0.09093 0.08634 RFO step: Lambda0=6.911627152D-06 Lambda=-3.42833351D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016229 RMS(Int)= 0.00010081 Iteration 2 RMS(Cart)= 0.00017593 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58510 -0.00004 0.00000 0.00087 0.00087 2.58597 R2 2.70211 0.00011 0.00000 -0.00103 -0.00103 2.70108 R3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05359 R4 2.70970 0.00014 0.00000 -0.00155 -0.00155 2.70815 R5 2.05355 -0.00001 0.00000 0.00000 0.00000 2.05355 R6 2.76034 0.00057 0.00000 -0.00180 -0.00180 2.75855 R7 2.64183 0.00011 0.00000 0.00261 0.00261 2.64444 R8 2.72472 0.00010 0.00000 -0.00071 -0.00071 2.72401 R9 2.60410 -0.00054 0.00000 0.00113 0.00113 2.60522 R10 2.57648 -0.00010 0.00000 0.00054 0.00054 2.57702 R11 2.05368 -0.00001 0.00000 -0.00001 -0.00001 2.05366 R12 2.05212 0.00000 0.00000 -0.00001 -0.00001 2.05211 R13 2.05390 0.00001 0.00000 0.00010 0.00010 2.05400 R14 2.04918 -0.00011 0.00000 -0.00007 -0.00007 2.04912 R15 2.04246 -0.00031 0.00000 0.00005 0.00005 2.04251 R16 4.44290 -0.00051 0.00000 -0.01139 -0.01139 4.43150 R17 2.05143 0.00001 0.00000 0.00004 0.00004 2.05147 R18 4.52173 0.00042 0.00000 0.00307 0.00307 4.52479 R19 2.84599 -0.00064 0.00000 0.00193 0.00193 2.84792 R20 2.80078 0.00017 0.00000 0.00117 0.00117 2.80196 A1 2.11050 0.00007 0.00000 -0.00012 -0.00012 2.11038 A2 2.09167 -0.00004 0.00000 -0.00008 -0.00008 2.09159 A3 2.08101 -0.00003 0.00000 0.00020 0.00020 2.08121 A4 2.12297 0.00007 0.00000 -0.00021 -0.00021 2.12276 A5 2.09919 -0.00004 0.00000 -0.00017 -0.00017 2.09901 A6 2.06063 -0.00003 0.00000 0.00037 0.00037 2.06100 A7 2.04982 -0.00021 0.00000 0.00036 0.00036 2.05018 A8 2.09949 -0.00030 0.00000 0.00058 0.00058 2.10007 A9 2.12704 0.00052 0.00000 -0.00111 -0.00111 2.12593 A10 2.06960 0.00004 0.00000 0.00037 0.00037 2.06997 A11 2.11788 -0.00006 0.00000 -0.00030 -0.00030 2.11758 A12 2.08905 0.00001 0.00000 -0.00030 -0.00030 2.08875 A13 2.12030 -0.00001 0.00000 -0.00031 -0.00031 2.11999 A14 2.05746 0.00000 0.00000 0.00029 0.00029 2.05775 A15 2.10539 0.00000 0.00000 0.00002 0.00002 2.10541 A16 2.09184 0.00003 0.00000 -0.00019 -0.00019 2.09164 A17 2.08704 -0.00001 0.00000 0.00021 0.00021 2.08724 A18 2.10422 -0.00002 0.00000 -0.00002 -0.00002 2.10420 A19 2.07399 -0.00007 0.00000 -0.00180 -0.00182 2.07217 A20 2.11337 -0.00001 0.00000 -0.00218 -0.00220 2.11117 A21 1.99386 0.00009 0.00000 -0.00089 -0.00091 1.99294 A22 2.15787 0.00019 0.00000 0.00161 0.00161 2.15948 A23 1.63874 -0.00184 0.00000 -0.00608 -0.00609 1.63265 A24 2.09771 0.00030 0.00000 -0.00088 -0.00089 2.09683 A25 2.01707 -0.00038 0.00000 -0.00068 -0.00067 2.01639 A26 1.83387 0.00077 0.00000 -0.00011 -0.00012 1.83375 A27 1.98440 -0.00171 0.00000 -0.01290 -0.01291 1.97149 A28 1.66599 -0.00120 0.00000 -0.01812 -0.01811 1.64789 A29 2.02556 0.00016 0.00000 -0.00177 -0.00177 2.02379 D1 0.03667 -0.00001 0.00000 0.00050 0.00050 0.03716 D2 -3.13591 -0.00002 0.00000 0.00007 0.00007 -3.13583 D3 -3.10715 0.00000 0.00000 0.00059 0.00059 -3.10656 D4 0.00347 -0.00002 0.00000 0.00017 0.00017 0.00363 D5 0.00842 -0.00001 0.00000 0.00094 0.00094 0.00936 D6 3.13550 -0.00001 0.00000 0.00041 0.00041 3.13591 D7 -3.13097 -0.00001 0.00000 0.00085 0.00085 -3.13012 D8 -0.00389 -0.00001 0.00000 0.00032 0.00032 -0.00357 D9 -0.05340 0.00005 0.00000 -0.00251 -0.00251 -0.05591 D10 -3.07193 -0.00010 0.00000 -0.00096 -0.00096 -3.07289 D11 3.11851 0.00006 0.00000 -0.00208 -0.00208 3.11642 D12 0.09998 -0.00008 0.00000 -0.00054 -0.00054 0.09944 D13 0.02727 -0.00006 0.00000 0.00310 0.00310 0.03037 D14 -2.99019 0.00004 0.00000 0.00525 0.00525 -2.98493 D15 3.04373 0.00002 0.00000 0.00165 0.00166 3.04538 D16 0.02627 0.00012 0.00000 0.00381 0.00381 0.03008 D17 -0.08400 -0.00005 0.00000 -0.00165 -0.00165 -0.08565 D18 -2.72882 -0.00010 0.00000 0.00967 0.00967 -2.71916 D19 -3.09697 -0.00015 0.00000 -0.00015 -0.00014 -3.09711 D20 0.54140 -0.00019 0.00000 0.01118 0.01117 0.55257 D21 0.01569 0.00005 0.00000 -0.00180 -0.00180 0.01390 D22 -3.13533 0.00005 0.00000 -0.00101 -0.00101 -3.13633 D23 3.03526 -0.00006 0.00000 -0.00392 -0.00392 3.03134 D24 -0.11576 -0.00006 0.00000 -0.00313 -0.00313 -0.11889 D25 -0.32462 0.00043 0.00000 -0.00206 -0.00206 -0.32668 D26 1.06054 -0.00021 0.00000 0.00191 0.00190 1.06245 D27 2.97947 -0.00039 0.00000 -0.00239 -0.00239 2.97708 D28 2.94247 0.00053 0.00000 0.00007 0.00007 2.94254 D29 -1.95556 -0.00011 0.00000 0.00404 0.00403 -1.95152 D30 -0.03663 -0.00029 0.00000 -0.00026 -0.00025 -0.03689 D31 -0.03426 -0.00001 0.00000 -0.00023 -0.00023 -0.03449 D32 3.12200 -0.00001 0.00000 0.00030 0.00030 3.12229 D33 3.11702 -0.00001 0.00000 -0.00104 -0.00104 3.11598 D34 -0.00991 -0.00001 0.00000 -0.00051 -0.00051 -0.01042 D35 -1.29698 0.00064 0.00000 -0.02106 -0.02105 -1.31804 D36 2.84459 0.00079 0.00000 -0.01787 -0.01788 2.82671 D37 -1.39987 -0.00012 0.00000 0.01829 0.01830 -1.38158 D38 -1.05586 0.00014 0.00000 0.01216 0.01216 -1.04370 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.049844 0.001800 NO RMS Displacement 0.010196 0.001200 NO Predicted change in Energy=-1.371244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.863614 -0.599128 0.029232 2 6 0 -3.670306 -1.038968 0.534386 3 6 0 -2.686772 -0.127618 1.040205 4 6 0 -2.972915 1.299757 0.932407 5 6 0 -4.232528 1.710028 0.364142 6 6 0 -5.155740 0.797579 -0.053947 7 1 0 -1.270173 -1.672648 1.496152 8 1 0 -5.602039 -1.317480 -0.316658 9 1 0 -3.457110 -2.103202 0.587781 10 6 0 -1.443146 -0.599788 1.474604 11 6 0 -2.013979 2.246935 1.222069 12 1 0 -4.431648 2.775427 0.284727 13 1 0 -6.107425 1.122900 -0.463473 14 1 0 -1.127206 2.044174 1.805812 15 8 0 -0.556185 1.494487 -0.453615 16 8 0 1.309548 0.353498 0.828117 17 16 0 0.150882 0.215180 -0.086681 18 1 0 -2.193376 3.292463 0.991420 19 1 0 -0.853726 -0.040236 2.192441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368438 0.000000 3 C 2.446023 1.433091 0.000000 4 C 2.827761 2.472734 1.459760 0.000000 5 C 2.417154 2.811059 2.494667 1.441483 0.000000 6 C 1.429352 2.434246 2.854638 2.447408 1.363702 7 H 4.027048 2.662177 2.145171 3.471647 4.636755 8 H 1.086710 2.129186 3.428648 3.914382 3.391880 9 H 2.133651 1.086691 2.168188 3.454467 3.897693 10 C 3.713314 2.457058 1.399376 2.498489 3.788012 11 C 4.200399 3.743459 2.474717 1.378625 2.438497 12 H 3.411670 3.897638 3.470304 2.173705 1.086752 13 H 2.180643 3.407189 3.940267 3.435827 2.131877 14 H 4.909586 4.194002 2.781202 2.173393 3.439927 15 O 4.813554 4.134282 3.066288 2.792769 3.772358 16 O 6.297114 5.179207 4.030761 4.387001 5.724514 17 S 5.081506 4.069409 3.072404 3.460196 4.653181 18 H 4.816686 4.599076 3.455832 2.140570 2.656261 19 H 4.590320 3.417563 2.166874 2.806106 4.221659 6 7 8 9 10 6 C 0.000000 7 H 4.858236 0.000000 8 H 2.177538 4.709298 0.000000 9 H 3.422234 2.406909 2.456845 0.000000 10 C 4.251172 1.086928 4.584767 2.665100 0.000000 11 C 3.687752 3.998937 5.286483 4.626947 2.914354 12 H 2.133282 5.589978 4.299228 4.984234 4.662514 13 H 1.085932 5.920660 2.496482 4.305465 5.336599 14 H 4.608882 3.732438 5.985794 4.910477 2.683292 15 O 4.669188 3.787098 5.778109 4.737429 2.981730 16 O 6.540275 3.347611 7.202271 5.367883 2.983961 17 S 5.338586 2.844056 5.958022 4.341359 2.375439 18 H 4.011589 5.075370 5.880614 5.556361 3.993236 19 H 4.924989 1.822914 5.520272 3.688953 1.084345 11 12 13 14 15 11 C 0.000000 12 H 2.646325 0.000000 13 H 4.567362 2.469590 0.000000 14 H 1.080850 3.710495 5.549863 0.000000 15 O 2.345049 4.147912 5.563671 2.394416 0.000000 16 O 3.845275 6.254786 7.567805 3.122826 2.534887 17 S 3.244607 5.262356 6.335008 2.925791 1.507053 18 H 1.085592 2.403457 4.705687 1.832533 2.828646 19 H 2.742073 4.936483 6.000676 2.137531 3.073356 16 17 18 19 16 O 0.000000 17 S 1.482732 0.000000 18 H 4.575441 4.015908 0.000000 19 H 2.587695 2.503772 3.787347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859298 -1.034253 -0.431587 2 6 0 -1.664573 -1.516653 0.029437 3 6 0 -0.654747 -0.645743 0.554333 4 6 0 -0.916719 0.789772 0.514749 5 6 0 -2.179507 1.246570 -0.009249 6 6 0 -3.127331 0.369650 -0.447796 7 1 0 0.741950 -2.233832 0.913453 8 1 0 -3.617424 -1.723694 -0.793327 9 1 0 -1.469928 -2.585767 0.032007 10 6 0 0.588297 -1.158206 0.942248 11 6 0 0.064932 1.706404 0.825803 12 1 0 -2.360571 2.317745 -0.038046 13 1 0 -4.080744 0.729235 -0.823230 14 1 0 0.959126 1.462715 1.381923 15 8 0 1.475501 1.003012 -0.910512 16 8 0 3.344793 -0.225642 0.281884 17 16 0 2.166049 -0.303345 -0.614230 18 1 0 -0.099749 2.764036 0.644679 19 1 0 1.201861 -0.641137 1.671621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1131932 0.6369724 0.5587693 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.3852783782 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000780 0.000388 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198462798 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027904 -0.000052670 0.000003798 2 6 -0.000096348 -0.000073948 -0.000048026 3 6 0.000456096 -0.000042529 -0.000262277 4 6 0.000114324 0.000146825 0.000026855 5 6 -0.000009649 0.000003236 -0.000086509 6 6 -0.000012528 0.000056099 0.000022713 7 1 -0.000038245 -0.000025333 0.000030500 8 1 0.000002841 -0.000005880 0.000007194 9 1 -0.000013171 0.000001207 0.000023029 10 6 0.000207300 -0.000147803 0.000109753 11 6 -0.000064862 0.000071290 0.000305452 12 1 -0.000000223 -0.000003831 -0.000013776 13 1 0.000004112 0.000006691 -0.000003821 14 1 0.000101263 -0.000002881 -0.000037540 15 8 0.000287492 -0.000013527 -0.000213341 16 8 -0.000074268 -0.000022674 -0.000005011 17 16 -0.000746100 0.000114936 0.000232030 18 1 -0.000112879 -0.000032367 -0.000073119 19 1 -0.000033058 0.000023159 -0.000017901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746100 RMS 0.000152203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412447 RMS 0.000281619 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01552 0.00985 0.01232 0.01383 0.01581 Eigenvalues --- 0.01814 0.01904 0.02030 0.02184 0.02219 Eigenvalues --- 0.02632 0.02719 0.02845 0.03088 0.03782 Eigenvalues --- 0.05080 0.08504 0.10798 0.11030 0.11376 Eigenvalues --- 0.11702 0.12299 0.12444 0.12713 0.14178 Eigenvalues --- 0.17221 0.18410 0.18646 0.19648 0.21103 Eigenvalues --- 0.23536 0.28128 0.31311 0.32243 0.35062 Eigenvalues --- 0.35330 0.35485 0.35622 0.35761 0.36234 Eigenvalues --- 0.36319 0.37163 0.37352 0.45636 0.52903 Eigenvalues --- 0.54202 0.54869 0.58159 0.66884 0.76244 Eigenvalues --- 0.93036 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 0.68162 -0.35629 0.30505 -0.27089 0.25901 R18 D15 R7 D27 A28 1 0.20298 0.10552 -0.09490 0.09388 0.08879 RFO step: Lambda0=5.720542413D-07 Lambda=-1.29253373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00375965 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.00002 0.00000 0.00005 0.00005 2.58602 R2 2.70108 0.00010 0.00000 0.00010 0.00010 2.70118 R3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R4 2.70815 0.00011 0.00000 0.00007 0.00007 2.70822 R5 2.05355 0.00000 0.00000 -0.00001 -0.00001 2.05354 R6 2.75855 0.00030 0.00000 0.00032 0.00032 2.75887 R7 2.64444 0.00021 0.00000 0.00018 0.00018 2.64462 R8 2.72401 0.00000 0.00000 0.00021 0.00021 2.72422 R9 2.60522 -0.00030 0.00000 -0.00020 -0.00020 2.60502 R10 2.57702 -0.00001 0.00000 -0.00007 -0.00007 2.57695 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05211 0.00000 0.00000 -0.00001 -0.00001 2.05211 R13 2.05400 0.00002 0.00000 0.00005 0.00005 2.05405 R14 2.04912 -0.00002 0.00000 -0.00007 -0.00007 2.04905 R15 2.04251 -0.00015 0.00000 0.00033 0.00033 2.04284 R16 4.43150 -0.00055 0.00000 0.00649 0.00649 4.43799 R17 2.05147 0.00000 0.00000 0.00002 0.00002 2.05149 R18 4.52479 0.00028 0.00000 0.00556 0.00556 4.53035 R19 2.84792 -0.00041 0.00000 -0.00045 -0.00045 2.84747 R20 2.80196 -0.00006 0.00000 0.00029 0.00029 2.80224 A1 2.11038 0.00006 0.00000 0.00005 0.00005 2.11043 A2 2.09159 -0.00004 0.00000 -0.00008 -0.00008 2.09152 A3 2.08121 -0.00002 0.00000 0.00002 0.00002 2.08123 A4 2.12276 0.00001 0.00000 -0.00001 -0.00001 2.12276 A5 2.09901 -0.00001 0.00000 -0.00002 -0.00002 2.09900 A6 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 A7 2.05018 -0.00015 0.00000 -0.00002 -0.00002 2.05016 A8 2.10007 -0.00002 0.00000 0.00007 0.00007 2.10014 A9 2.12593 0.00018 0.00000 0.00006 0.00006 2.12598 A10 2.06997 0.00012 0.00000 -0.00011 -0.00011 2.06986 A11 2.11758 -0.00044 0.00000 0.00036 0.00036 2.11794 A12 2.08875 0.00031 0.00000 -0.00026 -0.00026 2.08849 A13 2.11999 -0.00007 0.00000 0.00008 0.00008 2.12007 A14 2.05775 0.00004 0.00000 -0.00002 -0.00002 2.05774 A15 2.10541 0.00003 0.00000 -0.00006 -0.00006 2.10535 A16 2.09164 0.00002 0.00000 -0.00002 -0.00002 2.09163 A17 2.08724 0.00000 0.00000 0.00003 0.00003 2.08727 A18 2.10420 -0.00002 0.00000 -0.00001 -0.00001 2.10419 A19 2.07217 -0.00002 0.00000 -0.00050 -0.00050 2.07167 A20 2.11117 -0.00004 0.00000 -0.00061 -0.00061 2.11056 A21 1.99294 0.00004 0.00000 0.00020 0.00020 1.99314 A22 2.15948 -0.00004 0.00000 0.00059 0.00058 2.16007 A23 1.63265 -0.00141 0.00000 -0.00424 -0.00424 1.62841 A24 2.09683 0.00035 0.00000 -0.00059 -0.00059 2.09624 A25 2.01639 -0.00024 0.00000 0.00045 0.00045 2.01685 A26 1.83375 0.00062 0.00000 0.00204 0.00204 1.83579 A27 1.97149 -0.00107 0.00000 -0.00627 -0.00627 1.96522 A28 1.64789 -0.00070 0.00000 -0.00666 -0.00666 1.64123 A29 2.02379 0.00003 0.00000 -0.00074 -0.00074 2.02305 D1 0.03716 0.00000 0.00000 0.00003 0.00003 0.03720 D2 -3.13583 -0.00001 0.00000 -0.00038 -0.00038 -3.13621 D3 -3.10656 0.00000 0.00000 0.00028 0.00028 -3.10628 D4 0.00363 -0.00001 0.00000 -0.00013 -0.00013 0.00350 D5 0.00936 -0.00001 0.00000 0.00021 0.00021 0.00957 D6 3.13591 -0.00002 0.00000 -0.00003 -0.00003 3.13587 D7 -3.13012 -0.00001 0.00000 -0.00003 -0.00003 -3.13016 D8 -0.00357 -0.00002 0.00000 -0.00028 -0.00028 -0.00385 D9 -0.05591 0.00004 0.00000 -0.00071 -0.00071 -0.05662 D10 -3.07289 -0.00005 0.00000 -0.00159 -0.00159 -3.07448 D11 3.11642 0.00005 0.00000 -0.00030 -0.00030 3.11612 D12 0.09944 -0.00003 0.00000 -0.00118 -0.00118 0.09826 D13 0.03037 -0.00007 0.00000 0.00114 0.00114 0.03151 D14 -2.98493 0.00001 0.00000 0.00126 0.00126 -2.98367 D15 3.04538 0.00000 0.00000 0.00203 0.00203 3.04741 D16 0.03008 0.00008 0.00000 0.00215 0.00215 0.03223 D17 -0.08565 -0.00002 0.00000 0.00006 0.00006 -0.08559 D18 -2.71916 0.00003 0.00000 0.00203 0.00203 -2.71713 D19 -3.09711 -0.00008 0.00000 -0.00084 -0.00084 -3.09795 D20 0.55257 -0.00003 0.00000 0.00112 0.00112 0.55369 D21 0.01390 0.00006 0.00000 -0.00094 -0.00094 0.01296 D22 -3.13633 0.00006 0.00000 -0.00029 -0.00029 -3.13662 D23 3.03134 -0.00007 0.00000 -0.00102 -0.00102 3.03032 D24 -0.11889 -0.00007 0.00000 -0.00036 -0.00036 -0.11925 D25 -0.32668 0.00024 0.00000 0.00442 0.00442 -0.32226 D26 1.06245 -0.00021 0.00000 0.00134 0.00134 1.06379 D27 2.97708 -0.00027 0.00000 0.00090 0.00090 2.97798 D28 2.94254 0.00033 0.00000 0.00453 0.00453 2.94707 D29 -1.95152 -0.00011 0.00000 0.00146 0.00146 -1.95007 D30 -0.03689 -0.00018 0.00000 0.00101 0.00101 -0.03587 D31 -0.03449 -0.00002 0.00000 0.00026 0.00026 -0.03423 D32 3.12229 -0.00001 0.00000 0.00051 0.00051 3.12280 D33 3.11598 -0.00002 0.00000 -0.00041 -0.00041 3.11557 D34 -0.01042 -0.00001 0.00000 -0.00017 -0.00017 -0.01059 D35 -1.31804 0.00074 0.00000 -0.00512 -0.00512 -1.32316 D36 2.82671 0.00072 0.00000 -0.00347 -0.00347 2.82324 D37 -1.38158 -0.00007 0.00000 0.00585 0.00585 -1.37573 D38 -1.04370 0.00018 0.00000 0.00411 0.00412 -1.03958 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.015476 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-6.177544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.861822 -0.598720 0.028137 2 6 0 -3.668447 -1.038761 0.533021 3 6 0 -2.685297 -0.127646 1.040117 4 6 0 -2.971559 1.299936 0.933081 5 6 0 -4.231582 1.710308 0.365518 6 6 0 -5.154461 0.798022 -0.053533 7 1 0 -1.269891 -1.673069 1.497480 8 1 0 -5.599994 -1.316983 -0.318479 9 1 0 -3.455077 -2.103000 0.585560 10 6 0 -1.442191 -0.600071 1.476028 11 6 0 -2.012868 2.247292 1.222459 12 1 0 -4.430969 2.775713 0.286884 13 1 0 -6.106166 1.123477 -0.462896 14 1 0 -1.123402 2.044270 1.802322 15 8 0 -0.561558 1.489736 -0.461339 16 8 0 1.301359 0.358147 0.831465 17 16 0 0.145047 0.213041 -0.085504 18 1 0 -2.193690 3.292797 0.992778 19 1 0 -0.854891 -0.041131 2.196022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368462 0.000000 3 C 2.446074 1.433130 0.000000 4 C 2.827881 2.472894 1.459929 0.000000 5 C 2.417155 2.811149 2.494826 1.441593 0.000000 6 C 1.429404 2.434350 2.854769 2.447526 1.363662 7 H 4.026806 2.661878 2.144968 3.471740 4.636830 8 H 1.086712 2.129163 3.428669 3.914504 3.391887 9 H 2.133661 1.086688 2.168227 3.454639 3.897781 10 C 3.713526 2.457220 1.399470 2.498757 3.788375 11 C 4.200325 3.743583 2.475023 1.378518 2.438317 12 H 3.411654 3.897722 3.470479 2.173791 1.086751 13 H 2.180704 3.407287 3.940394 3.435935 2.131832 14 H 4.910083 4.194456 2.781671 2.173775 3.440453 15 O 4.805571 4.127325 3.062770 2.790795 3.768477 16 O 6.288540 5.171015 4.021561 4.376656 5.714794 17 S 5.073520 4.061073 3.064952 3.454285 4.647591 18 H 4.815949 4.598769 3.455914 2.140126 2.655321 19 H 4.589786 3.417154 2.166561 2.806023 4.221413 6 7 8 9 10 6 C 0.000000 7 H 4.858170 0.000000 8 H 2.177600 4.708959 0.000000 9 H 3.422320 2.406549 2.456782 0.000000 10 C 4.251491 1.086955 4.584926 2.665228 0.000000 11 C 3.687567 3.999611 5.286400 4.627165 2.915039 12 H 2.133210 5.590136 4.299214 4.984317 4.662916 13 H 1.085929 5.920583 2.496580 4.305541 5.336920 14 H 4.609422 3.732694 5.986293 4.910914 2.683400 15 O 4.662567 3.787089 5.769222 4.730349 2.982650 16 O 6.531028 3.343762 7.194241 5.361101 2.976694 17 S 5.331792 2.839947 5.949852 4.333043 2.370413 18 H 4.010590 5.076214 5.879827 5.556217 3.994083 19 H 4.924529 1.823022 5.519649 3.688613 1.084309 11 12 13 14 15 11 C 0.000000 12 H 2.646081 0.000000 13 H 4.567108 2.469481 0.000000 14 H 1.081022 3.711005 5.550406 0.000000 15 O 2.348482 4.145590 5.556692 2.397360 0.000000 16 O 3.834820 6.245060 7.558606 3.108865 2.534225 17 S 3.241225 5.257935 6.328426 2.919974 1.506816 18 H 1.085601 2.402307 4.704509 1.832947 2.833608 19 H 2.743286 4.936371 6.000171 2.139158 3.080773 16 17 18 19 16 O 0.000000 17 S 1.482884 0.000000 18 H 4.566569 4.014633 0.000000 19 H 2.582799 2.503964 3.788832 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856093 -1.034123 -0.431097 2 6 0 -1.661030 -1.516405 0.029249 3 6 0 -0.651461 -0.645478 0.554720 4 6 0 -0.913768 0.790161 0.515620 5 6 0 -2.177252 1.246699 -0.007227 6 6 0 -3.124825 0.369713 -0.446062 7 1 0 0.744463 -2.233691 0.915084 8 1 0 -3.614037 -1.723665 -0.793030 9 1 0 -1.466067 -2.585459 0.031174 10 6 0 0.591339 -1.157956 0.943732 11 6 0 0.067638 1.707224 0.825705 12 1 0 -2.358741 2.317816 -0.035459 13 1 0 -4.078475 0.729176 -0.821002 14 1 0 0.964726 1.463688 1.377550 15 8 0 1.470797 0.998918 -0.919235 16 8 0 3.338386 -0.220164 0.284196 17 16 0 2.161438 -0.305024 -0.613879 18 1 0 -0.098689 2.764738 0.645352 19 1 0 1.203064 -0.641258 1.674856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1116667 0.6386153 0.5602776 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.7291690022 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000489 -0.000261 -0.000063 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198470194 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001111 0.000007647 -0.000015471 2 6 0.000014221 0.000019293 -0.000006085 3 6 0.000066490 0.000008432 -0.000159769 4 6 0.000001973 -0.000024300 0.000074066 5 6 0.000024913 -0.000001123 -0.000047654 6 6 -0.000005949 -0.000011873 0.000014449 7 1 -0.000001456 -0.000010565 0.000019476 8 1 -0.000001181 -0.000000795 0.000006570 9 1 -0.000011715 -0.000001224 0.000025062 10 6 0.000067040 -0.000062451 0.000002922 11 6 0.000023723 0.000049271 0.000154079 12 1 0.000002719 -0.000000946 -0.000005918 13 1 0.000002253 0.000001355 -0.000002966 14 1 -0.000002168 0.000027915 -0.000066901 15 8 0.000145709 0.000026522 -0.000054855 16 8 0.000010098 -0.000012417 -0.000099435 17 16 -0.000283238 -0.000002203 0.000232231 18 1 -0.000073748 -0.000020772 -0.000035956 19 1 0.000021427 0.000008237 -0.000033846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283238 RMS 0.000067555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519149 RMS 0.000100095 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01446 0.01202 0.01352 0.01542 0.01569 Eigenvalues --- 0.01802 0.01906 0.02030 0.02184 0.02220 Eigenvalues --- 0.02629 0.02705 0.02850 0.03218 0.03783 Eigenvalues --- 0.05092 0.08197 0.10740 0.11035 0.11375 Eigenvalues --- 0.11702 0.12291 0.12443 0.12714 0.14235 Eigenvalues --- 0.17075 0.18429 0.18621 0.19652 0.21151 Eigenvalues --- 0.23396 0.28046 0.31308 0.32244 0.35047 Eigenvalues --- 0.35330 0.35477 0.35622 0.35758 0.36228 Eigenvalues --- 0.36317 0.37163 0.37353 0.45748 0.52521 Eigenvalues --- 0.54159 0.54867 0.57756 0.66839 0.75965 Eigenvalues --- 0.90007 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 0.67015 -0.36228 0.29051 -0.27656 0.24443 R18 D35 A28 D37 D36 1 0.19022 0.12128 0.12026 -0.11270 0.10779 RFO step: Lambda0=2.404311336D-08 Lambda=-2.25597175D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114346 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58602 0.00001 0.00000 0.00018 0.00018 2.58620 R2 2.70118 -0.00001 0.00000 -0.00024 -0.00024 2.70095 R3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R4 2.70822 -0.00001 0.00000 -0.00044 -0.00044 2.70778 R5 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R6 2.75887 0.00006 0.00000 -0.00036 -0.00036 2.75851 R7 2.64462 0.00010 0.00000 0.00055 0.00055 2.64516 R8 2.72422 -0.00001 0.00000 -0.00003 -0.00003 2.72418 R9 2.60502 -0.00005 0.00000 0.00018 0.00018 2.60520 R10 2.57695 0.00000 0.00000 0.00007 0.00007 2.57702 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R13 2.05405 0.00001 0.00000 0.00005 0.00005 2.05410 R14 2.04905 -0.00001 0.00000 0.00004 0.00004 2.04908 R15 2.04284 -0.00008 0.00000 -0.00011 -0.00011 2.04273 R16 4.43799 -0.00017 0.00000 0.00257 0.00257 4.44055 R17 2.05149 0.00000 0.00000 0.00002 0.00002 2.05150 R18 4.53035 0.00004 0.00000 0.00079 0.00079 4.53114 R19 2.84747 -0.00008 0.00000 0.00015 0.00015 2.84761 R20 2.80224 -0.00005 0.00000 0.00010 0.00010 2.80234 A1 2.11043 0.00001 0.00000 -0.00006 -0.00006 2.11037 A2 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A3 2.08123 0.00000 0.00000 0.00008 0.00008 2.08131 A4 2.12276 0.00002 0.00000 0.00002 0.00002 2.12277 A5 2.09900 -0.00001 0.00000 -0.00008 -0.00008 2.09892 A6 2.06101 -0.00001 0.00000 0.00006 0.00006 2.06107 A7 2.05016 -0.00003 0.00000 0.00016 0.00016 2.05031 A8 2.10014 -0.00003 0.00000 0.00009 0.00009 2.10023 A9 2.12598 0.00006 0.00000 -0.00027 -0.00027 2.12571 A10 2.06986 0.00002 0.00000 -0.00007 -0.00007 2.06980 A11 2.11794 -0.00008 0.00000 0.00042 0.00042 2.11835 A12 2.08849 0.00005 0.00000 -0.00038 -0.00038 2.08810 A13 2.12007 -0.00001 0.00000 0.00002 0.00002 2.12010 A14 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 A15 2.10535 0.00000 0.00000 -0.00003 -0.00003 2.10531 A16 2.09163 0.00000 0.00000 -0.00005 -0.00005 2.09157 A17 2.08727 0.00000 0.00000 0.00007 0.00007 2.08734 A18 2.10419 0.00000 0.00000 -0.00002 -0.00002 2.10417 A19 2.07167 0.00000 0.00000 -0.00032 -0.00033 2.07134 A20 2.11056 0.00002 0.00000 -0.00048 -0.00048 2.11008 A21 1.99314 -0.00001 0.00000 -0.00039 -0.00039 1.99275 A22 2.16007 0.00006 0.00000 0.00070 0.00070 2.16077 A23 1.62841 -0.00052 0.00000 -0.00164 -0.00164 1.62677 A24 2.09624 0.00006 0.00000 -0.00071 -0.00071 2.09553 A25 2.01685 -0.00009 0.00000 0.00026 0.00026 2.01710 A26 1.83579 0.00029 0.00000 0.00112 0.00112 1.83691 A27 1.96522 -0.00037 0.00000 -0.00156 -0.00156 1.96366 A28 1.64123 -0.00023 0.00000 -0.00117 -0.00117 1.64006 A29 2.02305 0.00005 0.00000 -0.00005 -0.00005 2.02300 D1 0.03720 0.00001 0.00000 -0.00004 -0.00004 0.03716 D2 -3.13621 0.00001 0.00000 -0.00018 -0.00018 -3.13639 D3 -3.10628 0.00000 0.00000 0.00007 0.00007 -3.10620 D4 0.00350 0.00000 0.00000 -0.00007 -0.00007 0.00343 D5 0.00957 -0.00001 0.00000 -0.00023 -0.00023 0.00933 D6 3.13587 -0.00001 0.00000 -0.00037 -0.00037 3.13550 D7 -3.13016 -0.00001 0.00000 -0.00035 -0.00035 -3.13050 D8 -0.00385 -0.00001 0.00000 -0.00049 -0.00049 -0.00433 D9 -0.05662 0.00003 0.00000 0.00038 0.00038 -0.05624 D10 -3.07448 0.00002 0.00000 0.00061 0.00061 -3.07387 D11 3.11612 0.00003 0.00000 0.00052 0.00052 3.11664 D12 0.09826 0.00002 0.00000 0.00075 0.00075 0.09901 D13 0.03151 -0.00006 0.00000 -0.00046 -0.00046 0.03105 D14 -2.98367 -0.00001 0.00000 -0.00011 -0.00011 -2.98378 D15 3.04741 -0.00006 0.00000 -0.00066 -0.00066 3.04675 D16 0.03223 -0.00001 0.00000 -0.00032 -0.00032 0.03192 D17 -0.08559 -0.00002 0.00000 -0.00104 -0.00104 -0.08663 D18 -2.71713 -0.00004 0.00000 0.00168 0.00168 -2.71545 D19 -3.09795 -0.00002 0.00000 -0.00083 -0.00083 -3.09879 D20 0.55369 -0.00004 0.00000 0.00189 0.00189 0.55558 D21 0.01296 0.00005 0.00000 0.00021 0.00021 0.01317 D22 -3.13662 0.00004 0.00000 0.00041 0.00041 -3.13622 D23 3.03032 -0.00001 0.00000 -0.00007 -0.00007 3.03025 D24 -0.11925 -0.00002 0.00000 0.00012 0.00012 -0.11913 D25 -0.32226 0.00005 0.00000 0.00171 0.00171 -0.32055 D26 1.06379 -0.00017 0.00000 -0.00035 -0.00035 1.06344 D27 2.97798 -0.00014 0.00000 -0.00025 -0.00025 2.97773 D28 2.94707 0.00010 0.00000 0.00204 0.00204 2.94911 D29 -1.95007 -0.00012 0.00000 -0.00002 -0.00002 -1.95009 D30 -0.03587 -0.00008 0.00000 0.00008 0.00008 -0.03580 D31 -0.03423 -0.00001 0.00000 0.00014 0.00014 -0.03409 D32 3.12280 -0.00001 0.00000 0.00028 0.00028 3.12308 D33 3.11557 0.00000 0.00000 -0.00006 -0.00006 3.11551 D34 -0.01059 0.00000 0.00000 0.00008 0.00008 -0.01051 D35 -1.32316 0.00020 0.00000 -0.00051 -0.00051 -1.32366 D36 2.82324 0.00025 0.00000 0.00057 0.00057 2.82381 D37 -1.37573 -0.00015 0.00000 -0.00083 -0.00083 -1.37656 D38 -1.03958 -0.00006 0.00000 -0.00082 -0.00081 -1.04040 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004462 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.116006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.861307 -0.598537 0.027864 2 6 0 -3.667805 -1.038471 0.532797 3 6 0 -2.684963 -0.127418 1.039940 4 6 0 -2.971391 1.299988 0.933581 5 6 0 -4.231348 1.710352 0.365913 6 6 0 -5.154069 0.798064 -0.053608 7 1 0 -1.269141 -1.672661 1.496991 8 1 0 -5.599370 -1.316893 -0.318781 9 1 0 -3.454407 -2.102705 0.585337 10 6 0 -1.441248 -0.599612 1.475299 11 6 0 -2.013109 2.247825 1.223188 12 1 0 -4.430803 2.775751 0.287388 13 1 0 -6.105624 1.123558 -0.463286 14 1 0 -1.122556 2.045455 1.801502 15 8 0 -0.562928 1.487895 -0.462407 16 8 0 1.300042 0.357518 0.831517 17 16 0 0.142685 0.211308 -0.084039 18 1 0 -2.195111 3.293101 0.993361 19 1 0 -0.855009 -0.041160 2.196565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368557 0.000000 3 C 2.445961 1.432895 0.000000 4 C 2.827809 2.472653 1.459740 0.000000 5 C 2.417042 2.810953 2.494598 1.441575 0.000000 6 C 1.429280 2.434279 2.854619 2.447561 1.363701 7 H 4.026877 2.661852 2.145046 3.471560 4.636678 8 H 1.086709 2.129237 3.428519 3.914429 3.391829 9 H 2.133698 1.086689 2.168056 3.454403 3.897587 10 C 3.713741 2.457328 1.399761 2.498654 3.788314 11 C 4.200335 3.743581 2.475227 1.378612 2.438111 12 H 3.411525 3.897522 3.470257 2.173781 1.086749 13 H 2.180633 3.407273 3.940247 3.435954 2.131855 14 H 4.910676 4.195056 2.782529 2.174211 3.440610 15 O 4.803085 4.124708 3.060934 2.790123 3.767348 16 O 6.286662 5.168899 4.019809 4.375364 5.713425 17 S 5.070336 4.057372 3.061643 3.452281 4.645617 18 H 4.815146 4.598202 3.455731 2.139786 2.654251 19 H 4.589592 3.416807 2.166553 2.805865 4.221225 6 7 8 9 10 6 C 0.000000 7 H 4.858138 0.000000 8 H 2.177534 4.708979 0.000000 9 H 3.422216 2.406541 2.456785 0.000000 10 C 4.251599 1.086981 4.585105 2.665358 0.000000 11 C 3.687499 3.999834 5.286413 4.627236 2.915216 12 H 2.133222 5.589957 4.299154 4.984120 4.662793 13 H 1.085927 5.920565 2.496593 4.305500 5.337024 14 H 4.609827 3.733444 5.986889 4.911601 2.684092 15 O 4.660640 3.785115 5.766560 4.727667 2.980577 16 O 6.529401 3.341435 7.192268 5.358927 2.974093 17 S 5.329241 2.835886 5.946570 4.329180 2.366003 18 H 4.009587 5.076402 5.879009 5.555811 3.994219 19 H 4.924377 1.822829 5.519367 3.688210 1.084328 11 12 13 14 15 11 C 0.000000 12 H 2.645689 0.000000 13 H 4.566930 2.469469 0.000000 14 H 1.080964 3.710844 5.550686 0.000000 15 O 2.349840 4.145024 5.554658 2.397778 0.000000 16 O 3.834532 6.243918 7.556932 3.107891 2.534294 17 S 3.240940 5.256531 6.325930 2.918937 1.506893 18 H 1.085609 2.400910 4.703281 1.833053 2.835851 19 H 2.743740 4.936217 6.000027 2.140472 3.081144 16 17 18 19 16 O 0.000000 17 S 1.482935 0.000000 18 H 4.567267 4.015411 0.000000 19 H 2.581966 2.502057 3.789573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854767 -1.035096 -0.430235 2 6 0 -1.659267 -1.516435 0.030244 3 6 0 -0.650279 -0.644764 0.554955 4 6 0 -0.913377 0.790531 0.515596 5 6 0 -2.177108 1.246151 -0.007408 6 6 0 -3.124239 0.368464 -0.445916 7 1 0 0.746828 -2.231931 0.915808 8 1 0 -3.612378 -1.725312 -0.791570 9 1 0 -1.463808 -2.585398 0.032864 10 6 0 0.593427 -1.156186 0.943507 11 6 0 0.067296 1.708713 0.825103 12 1 0 -2.359136 2.317160 -0.036229 13 1 0 -4.077979 0.727302 -0.821219 14 1 0 0.965671 1.466649 1.375385 15 8 0 1.469194 0.997546 -0.921515 16 8 0 3.337664 -0.218728 0.283534 17 16 0 2.159531 -0.305867 -0.612850 18 1 0 -0.100718 2.765829 0.643926 19 1 0 1.204035 -0.639243 1.675419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1119976 0.6391386 0.5606919 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8718897189 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000441 -0.000099 -0.000132 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198471611 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001506 -0.000005763 -0.000003434 2 6 -0.000017032 -0.000018844 -0.000009414 3 6 0.000075845 0.000016104 -0.000090529 4 6 -0.000025267 0.000014444 0.000063310 5 6 0.000011367 0.000004545 -0.000017778 6 6 -0.000008318 0.000006193 0.000003477 7 1 0.000002839 -0.000004107 0.000009453 8 1 -0.000000093 -0.000000743 0.000001647 9 1 -0.000005603 -0.000000143 0.000013141 10 6 0.000065878 -0.000033816 0.000023746 11 6 0.000015605 0.000019462 -0.000041457 12 1 -0.000000056 -0.000000557 -0.000002573 13 1 -0.000000240 0.000000252 0.000001467 14 1 -0.000007106 0.000004502 0.000002198 15 8 0.000077562 0.000037968 0.000052779 16 8 -0.000024585 -0.000009341 -0.000048955 17 16 -0.000128158 -0.000026604 0.000043503 18 1 -0.000034128 -0.000008708 -0.000005683 19 1 -0.000000019 0.000005156 0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128158 RMS 0.000033220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000252666 RMS 0.000053553 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01370 0.01033 0.01373 0.01480 0.01622 Eigenvalues --- 0.01860 0.02006 0.02179 0.02183 0.02323 Eigenvalues --- 0.02530 0.02654 0.02852 0.03409 0.03819 Eigenvalues --- 0.05075 0.07823 0.10648 0.11038 0.11375 Eigenvalues --- 0.11702 0.12287 0.12443 0.12715 0.14231 Eigenvalues --- 0.16858 0.18450 0.18598 0.19667 0.21237 Eigenvalues --- 0.23261 0.27895 0.31305 0.32244 0.35025 Eigenvalues --- 0.35330 0.35462 0.35621 0.35755 0.36222 Eigenvalues --- 0.36314 0.37163 0.37353 0.45800 0.51830 Eigenvalues --- 0.54108 0.54872 0.57207 0.66744 0.75518 Eigenvalues --- 0.85993 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.64025 0.39528 0.29897 -0.25790 -0.21151 R18 D35 A28 D37 D36 1 -0.19325 -0.14436 -0.13976 0.11996 -0.11954 RFO step: Lambda0=1.082792749D-08 Lambda=-1.11093286D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148381 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 0.00001 0.00000 0.00009 0.00009 2.58629 R2 2.70095 0.00002 0.00000 -0.00005 -0.00005 2.70089 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.70778 0.00003 0.00000 -0.00010 -0.00010 2.70768 R5 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05354 R6 2.75851 0.00004 0.00000 -0.00006 -0.00006 2.75845 R7 2.64516 0.00008 0.00000 0.00034 0.00034 2.64551 R8 2.72418 -0.00001 0.00000 -0.00002 -0.00002 2.72416 R9 2.60520 -0.00006 0.00000 0.00003 0.00003 2.60523 R10 2.57702 0.00001 0.00000 0.00004 0.00004 2.57706 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05211 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.05410 0.00000 0.00000 0.00003 0.00003 2.05413 R14 2.04908 0.00001 0.00000 0.00007 0.00007 2.04916 R15 2.04273 -0.00002 0.00000 0.00004 0.00004 2.04276 R16 4.44055 -0.00012 0.00000 0.00134 0.00134 4.44189 R17 2.05150 0.00000 0.00000 -0.00001 -0.00001 2.05150 R18 4.53114 0.00004 0.00000 0.00011 0.00011 4.53125 R19 2.84761 -0.00004 0.00000 0.00007 0.00007 2.84769 R20 2.80234 -0.00005 0.00000 -0.00002 -0.00002 2.80232 A1 2.11037 0.00001 0.00000 0.00002 0.00002 2.11039 A2 2.09150 -0.00001 0.00000 -0.00003 -0.00003 2.09147 A3 2.08131 -0.00001 0.00000 0.00001 0.00001 2.08132 A4 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12275 A5 2.09892 0.00000 0.00000 -0.00003 -0.00003 2.09889 A6 2.06107 0.00000 0.00000 0.00005 0.00005 2.06112 A7 2.05031 -0.00003 0.00000 0.00005 0.00005 2.05036 A8 2.10023 0.00002 0.00000 0.00008 0.00008 2.10031 A9 2.12571 0.00001 0.00000 -0.00017 -0.00017 2.12554 A10 2.06980 0.00004 0.00000 0.00002 0.00002 2.06982 A11 2.11835 -0.00013 0.00000 0.00003 0.00003 2.11838 A12 2.08810 0.00009 0.00000 -0.00005 -0.00005 2.08806 A13 2.12010 -0.00002 0.00000 -0.00001 -0.00001 2.12008 A14 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 A15 2.10531 0.00001 0.00000 -0.00001 -0.00001 2.10530 A16 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A17 2.08734 0.00000 0.00000 0.00002 0.00002 2.08736 A18 2.10417 0.00000 0.00000 -0.00001 -0.00001 2.10417 A19 2.07134 0.00001 0.00000 -0.00030 -0.00030 2.07104 A20 2.11008 -0.00001 0.00000 -0.00047 -0.00047 2.10962 A21 1.99275 0.00000 0.00000 -0.00041 -0.00041 1.99234 A22 2.16077 -0.00003 0.00000 -0.00001 -0.00001 2.16076 A23 1.62677 -0.00025 0.00000 -0.00030 -0.00030 1.62647 A24 2.09553 0.00008 0.00000 -0.00017 -0.00017 2.09536 A25 2.01710 -0.00004 0.00000 0.00026 0.00026 2.01736 A26 1.83691 0.00012 0.00000 0.00037 0.00037 1.83728 A27 1.96366 -0.00012 0.00000 0.00054 0.00054 1.96420 A28 1.64006 -0.00005 0.00000 0.00142 0.00142 1.64148 A29 2.02300 0.00002 0.00000 0.00010 0.00010 2.02310 D1 0.03716 0.00000 0.00000 -0.00003 -0.00003 0.03712 D2 -3.13639 0.00000 0.00000 -0.00006 -0.00006 -3.13646 D3 -3.10620 0.00000 0.00000 0.00005 0.00005 -3.10616 D4 0.00343 0.00000 0.00000 0.00001 0.00001 0.00345 D5 0.00933 0.00000 0.00000 -0.00048 -0.00048 0.00885 D6 3.13550 0.00000 0.00000 -0.00056 -0.00056 3.13495 D7 -3.13050 0.00000 0.00000 -0.00056 -0.00056 -3.13106 D8 -0.00433 0.00000 0.00000 -0.00063 -0.00063 -0.00497 D9 -0.05624 0.00001 0.00000 0.00081 0.00081 -0.05543 D10 -3.07387 -0.00001 0.00000 0.00119 0.00119 -3.07268 D11 3.11664 0.00002 0.00000 0.00084 0.00084 3.11748 D12 0.09901 0.00000 0.00000 0.00122 0.00122 0.10023 D13 0.03105 -0.00002 0.00000 -0.00108 -0.00108 0.02997 D14 -2.98378 0.00000 0.00000 -0.00114 -0.00114 -2.98491 D15 3.04675 0.00000 0.00000 -0.00145 -0.00145 3.04530 D16 0.03192 0.00002 0.00000 -0.00150 -0.00150 0.03042 D17 -0.08663 0.00000 0.00000 -0.00111 -0.00111 -0.08774 D18 -2.71545 0.00001 0.00000 0.00157 0.00157 -2.71388 D19 -3.09879 -0.00002 0.00000 -0.00073 -0.00073 -3.09952 D20 0.55558 -0.00001 0.00000 0.00195 0.00195 0.55753 D21 0.01317 0.00002 0.00000 0.00062 0.00062 0.01379 D22 -3.13622 0.00002 0.00000 0.00068 0.00068 -3.13554 D23 3.03025 -0.00002 0.00000 0.00068 0.00068 3.03093 D24 -0.11913 -0.00002 0.00000 0.00074 0.00074 -0.11840 D25 -0.32055 0.00002 0.00000 0.00081 0.00081 -0.31974 D26 1.06344 -0.00005 0.00000 -0.00007 -0.00007 1.06337 D27 2.97773 -0.00004 0.00000 0.00013 0.00013 2.97786 D28 2.94911 0.00004 0.00000 0.00075 0.00075 2.94986 D29 -1.95009 -0.00003 0.00000 -0.00013 -0.00013 -1.95021 D30 -0.03580 -0.00002 0.00000 0.00007 0.00007 -0.03572 D31 -0.03409 -0.00001 0.00000 0.00017 0.00017 -0.03392 D32 3.12308 -0.00001 0.00000 0.00024 0.00024 3.12333 D33 3.11551 0.00000 0.00000 0.00011 0.00011 3.11562 D34 -0.01051 0.00000 0.00000 0.00019 0.00019 -0.01032 D35 -1.32366 0.00019 0.00000 0.00277 0.00277 -1.32090 D36 2.82381 0.00017 0.00000 0.00297 0.00297 2.82678 D37 -1.37656 -0.00006 0.00000 -0.00294 -0.00294 -1.37950 D38 -1.04040 0.00000 0.00000 -0.00204 -0.00204 -1.04244 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008749 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-5.500316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860957 -0.598645 0.027958 2 6 0 -3.667434 -1.038304 0.533217 3 6 0 -2.684726 -0.126970 1.039959 4 6 0 -2.971631 1.300324 0.933835 5 6 0 -4.231374 1.710396 0.365512 6 6 0 -5.153802 0.797869 -0.054194 7 1 0 -1.268232 -1.671713 1.496564 8 1 0 -5.598963 -1.317227 -0.318344 9 1 0 -3.454038 -2.102508 0.586309 10 6 0 -1.440295 -0.598649 1.474409 11 6 0 -2.013928 2.248486 1.224363 12 1 0 -4.430923 2.775746 0.286575 13 1 0 -6.105122 1.123144 -0.464584 14 1 0 -1.123311 2.046133 1.802617 15 8 0 -0.562258 1.488823 -0.461059 16 8 0 1.299890 0.352889 0.829376 17 16 0 0.140953 0.210264 -0.084728 18 1 0 -2.196427 3.293721 0.994762 19 1 0 -0.854880 -0.040419 2.196573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368607 0.000000 3 C 2.445937 1.432841 0.000000 4 C 2.827764 2.472613 1.459707 0.000000 5 C 2.417020 2.810961 2.494576 1.441562 0.000000 6 C 1.429251 2.434311 2.854616 2.447556 1.363720 7 H 4.026903 2.661844 2.145035 3.471489 4.636609 8 H 1.086709 2.129263 3.428481 3.914383 3.391822 9 H 2.133724 1.086686 2.168039 3.454382 3.897594 10 C 3.713913 2.457495 1.399941 2.498661 3.788332 11 C 4.200370 3.743627 2.475229 1.378627 2.438079 12 H 3.411500 3.897528 3.470238 2.173787 1.086749 13 H 2.180620 3.407314 3.940247 3.435947 2.131867 14 H 4.910628 4.194960 2.782452 2.174236 3.440646 15 O 4.803694 4.125175 3.060834 2.790401 3.767588 16 O 6.285199 5.166955 4.018926 4.376578 5.714269 17 S 5.068149 4.055193 3.059920 3.451649 4.644389 18 H 4.815075 4.598187 3.455663 2.139693 2.654032 19 H 4.589461 3.416575 2.166467 2.805839 4.221237 6 7 8 9 10 6 C 0.000000 7 H 4.858121 0.000000 8 H 2.177515 4.709011 0.000000 9 H 3.422225 2.406636 2.456780 0.000000 10 C 4.251708 1.086998 4.585285 2.665610 0.000000 11 C 3.687520 3.999764 5.286466 4.627329 2.915090 12 H 2.133232 5.589864 4.299147 4.984126 4.662762 13 H 1.085926 5.920543 2.496596 4.305514 5.337122 14 H 4.609855 3.733236 5.986829 4.911509 2.683854 15 O 4.661033 3.784134 5.767380 4.728322 2.979014 16 O 6.529076 3.337575 7.190321 5.356108 2.971550 17 S 5.327348 2.833395 5.944278 4.327028 2.363386 18 H 4.009446 5.076307 5.878974 5.555872 3.994038 19 H 4.924368 1.822633 5.519181 3.687924 1.084367 11 12 13 14 15 11 C 0.000000 12 H 2.645622 0.000000 13 H 4.566925 2.469469 0.000000 14 H 1.080983 3.710932 5.550725 0.000000 15 O 2.350549 4.145081 5.554915 2.397834 0.000000 16 O 3.838058 6.245566 7.556575 3.112262 2.534396 17 S 3.242156 5.255627 6.323852 2.920762 1.506932 18 H 1.085606 2.400584 4.703084 1.833217 2.836826 19 H 2.743660 4.936291 6.000056 2.140317 3.080132 16 17 18 19 16 O 0.000000 17 S 1.482923 0.000000 18 H 4.571660 4.017008 0.000000 19 H 2.582044 2.501771 3.789537 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853593 -1.036687 -0.429759 2 6 0 -1.657863 -1.516846 0.031503 3 6 0 -0.649559 -0.644020 0.555460 4 6 0 -0.913906 0.790994 0.515466 5 6 0 -2.177615 1.245354 -0.008651 6 6 0 -3.123923 0.366660 -0.446978 7 1 0 0.749031 -2.229710 0.916995 8 1 0 -3.610718 -1.727765 -0.790464 9 1 0 -1.461814 -2.585694 0.035328 10 6 0 0.595077 -1.153998 0.943581 11 6 0 0.065669 1.710184 0.825519 12 1 0 -2.360326 2.316217 -0.038533 13 1 0 -4.077590 0.724568 -0.823349 14 1 0 0.964164 1.468949 1.376007 15 8 0 1.469694 0.998995 -0.920336 16 8 0 3.337669 -0.220950 0.281981 17 16 0 2.158220 -0.305706 -0.612882 18 1 0 -0.103387 2.767061 0.643936 19 1 0 1.204493 -0.636542 1.676181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1115052 0.6393801 0.5608225 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.9196333502 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 -0.000012 -0.000147 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198472297 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006544 0.000001386 0.000005563 2 6 0.000001100 0.000004920 -0.000002442 3 6 0.000023664 0.000020661 -0.000095548 4 6 -0.000020740 -0.000010751 0.000061249 5 6 0.000005795 0.000001495 -0.000003626 6 6 0.000000618 -0.000003613 -0.000005279 7 1 0.000009378 -0.000003094 -0.000005169 8 1 0.000001439 0.000000648 -0.000004479 9 1 0.000001703 0.000000106 0.000000462 10 6 -0.000004754 -0.000047732 0.000068482 11 6 0.000061136 -0.000003746 -0.000086467 12 1 -0.000001242 -0.000000098 0.000003684 13 1 -0.000004628 -0.000001276 0.000010072 14 1 -0.000036045 0.000022490 0.000009918 15 8 0.000000458 0.000041773 0.000058894 16 8 0.000011608 -0.000002496 -0.000033504 17 16 -0.000056544 -0.000032526 0.000051343 18 1 -0.000011359 -0.000002593 -0.000000867 19 1 0.000024958 0.000014446 -0.000032284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095548 RMS 0.000029736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000113522 RMS 0.000025493 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01510 0.00816 0.01313 0.01394 0.01549 Eigenvalues --- 0.01845 0.01999 0.02167 0.02177 0.02271 Eigenvalues --- 0.02492 0.02649 0.02854 0.03207 0.03839 Eigenvalues --- 0.05064 0.07698 0.10609 0.11043 0.11376 Eigenvalues --- 0.11703 0.12286 0.12443 0.12715 0.14292 Eigenvalues --- 0.16775 0.18467 0.18591 0.19684 0.21319 Eigenvalues --- 0.23230 0.27912 0.31302 0.32245 0.35013 Eigenvalues --- 0.35330 0.35456 0.35621 0.35754 0.36218 Eigenvalues --- 0.36313 0.37163 0.37353 0.45817 0.51324 Eigenvalues --- 0.54090 0.54867 0.56984 0.66662 0.75231 Eigenvalues --- 0.84381 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.66194 0.39476 0.29936 -0.26958 -0.22056 R18 D15 D10 D27 A28 1 -0.21437 -0.12520 0.10185 -0.09737 -0.09650 RFO step: Lambda0=9.502125720D-08 Lambda=-6.55376686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148888 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58629 0.00000 0.00000 -0.00006 -0.00006 2.58623 R2 2.70089 0.00000 0.00000 0.00006 0.00006 2.70095 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.70768 0.00000 0.00000 0.00009 0.00009 2.70777 R5 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R6 2.75845 0.00002 0.00000 0.00008 0.00008 2.75853 R7 2.64551 0.00005 0.00000 -0.00017 -0.00017 2.64534 R8 2.72416 0.00000 0.00000 0.00009 0.00009 2.72425 R9 2.60523 -0.00001 0.00000 -0.00009 -0.00009 2.60514 R10 2.57706 0.00000 0.00000 -0.00005 -0.00005 2.57701 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R14 2.04916 0.00000 0.00000 0.00000 0.00000 2.04915 R15 2.04276 -0.00003 0.00000 -0.00009 -0.00009 2.04267 R16 4.44189 -0.00009 0.00000 0.00078 0.00078 4.44268 R17 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R18 4.53125 0.00000 0.00000 -0.00057 -0.00057 4.53067 R19 2.84769 0.00001 0.00000 -0.00010 -0.00010 2.84759 R20 2.80232 -0.00001 0.00000 -0.00009 -0.00009 2.80223 A1 2.11039 0.00000 0.00000 -0.00001 -0.00001 2.11038 A2 2.09147 0.00000 0.00000 0.00001 0.00001 2.09148 A3 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A4 2.12275 0.00001 0.00000 0.00004 0.00004 2.12279 A5 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A6 2.06112 0.00000 0.00000 -0.00004 -0.00004 2.06108 A7 2.05036 -0.00001 0.00000 -0.00001 -0.00001 2.05036 A8 2.10031 -0.00001 0.00000 -0.00010 -0.00010 2.10021 A9 2.12554 0.00003 0.00000 0.00013 0.00013 2.12567 A10 2.06982 0.00001 0.00000 -0.00007 -0.00007 2.06975 A11 2.11838 -0.00002 0.00000 0.00025 0.00025 2.11863 A12 2.08806 0.00001 0.00000 -0.00015 -0.00015 2.08790 A13 2.12008 0.00000 0.00000 0.00006 0.00006 2.12014 A14 2.05778 0.00000 0.00000 -0.00005 -0.00005 2.05773 A15 2.10530 0.00000 0.00000 -0.00001 -0.00001 2.10529 A16 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A17 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A18 2.10417 0.00000 0.00000 0.00001 0.00001 2.10418 A19 2.07104 0.00001 0.00000 0.00027 0.00027 2.07132 A20 2.10962 0.00002 0.00000 0.00023 0.00023 2.10985 A21 1.99234 0.00000 0.00000 0.00014 0.00014 1.99248 A22 2.16076 0.00001 0.00000 0.00007 0.00007 2.16083 A23 1.62647 -0.00011 0.00000 0.00058 0.00058 1.62705 A24 2.09536 0.00002 0.00000 -0.00016 -0.00016 2.09520 A25 2.01736 -0.00003 0.00000 0.00011 0.00011 2.01747 A26 1.83728 0.00008 0.00000 -0.00009 -0.00009 1.83719 A27 1.96420 -0.00005 0.00000 0.00162 0.00162 1.96583 A28 1.64148 -0.00002 0.00000 0.00257 0.00257 1.64405 A29 2.02310 0.00001 0.00000 0.00022 0.00022 2.02332 D1 0.03712 0.00000 0.00000 -0.00007 -0.00007 0.03706 D2 -3.13646 0.00000 0.00000 0.00006 0.00006 -3.13640 D3 -3.10616 0.00000 0.00000 -0.00014 -0.00014 -3.10630 D4 0.00345 0.00000 0.00000 -0.00002 -0.00002 0.00343 D5 0.00885 0.00000 0.00000 -0.00003 -0.00003 0.00882 D6 3.13495 0.00000 0.00000 0.00005 0.00005 3.13500 D7 -3.13106 0.00000 0.00000 0.00004 0.00004 -3.13102 D8 -0.00497 0.00001 0.00000 0.00013 0.00013 -0.00484 D9 -0.05543 0.00001 0.00000 0.00028 0.00028 -0.05516 D10 -3.07268 0.00000 0.00000 0.00004 0.00004 -3.07264 D11 3.11748 0.00000 0.00000 0.00016 0.00016 3.11763 D12 0.10023 0.00000 0.00000 -0.00009 -0.00009 0.10015 D13 0.02997 -0.00001 0.00000 -0.00039 -0.00039 0.02958 D14 -2.98491 0.00000 0.00000 -0.00059 -0.00059 -2.98550 D15 3.04530 -0.00001 0.00000 -0.00017 -0.00017 3.04513 D16 0.03042 0.00000 0.00000 -0.00036 -0.00036 0.03006 D17 -0.08774 0.00001 0.00000 0.00001 0.00001 -0.08773 D18 -2.71388 -0.00004 0.00000 -0.00145 -0.00145 -2.71533 D19 -3.09952 0.00001 0.00000 -0.00023 -0.00023 -3.09975 D20 0.55753 -0.00004 0.00000 -0.00169 -0.00169 0.55584 D21 0.01379 0.00001 0.00000 0.00031 0.00031 0.01410 D22 -3.13554 0.00000 0.00000 0.00012 0.00012 -3.13541 D23 3.03093 0.00000 0.00000 0.00053 0.00053 3.03146 D24 -0.11840 -0.00001 0.00000 0.00034 0.00034 -0.11805 D25 -0.31974 -0.00003 0.00000 -0.00003 -0.00003 -0.31977 D26 1.06337 -0.00006 0.00000 -0.00041 -0.00041 1.06296 D27 2.97786 -0.00003 0.00000 -0.00019 -0.00019 2.97767 D28 2.94986 -0.00002 0.00000 -0.00023 -0.00023 2.94963 D29 -1.95021 -0.00004 0.00000 -0.00062 -0.00062 -1.95083 D30 -0.03572 -0.00002 0.00000 -0.00039 -0.00039 -0.03612 D31 -0.03392 -0.00001 0.00000 -0.00010 -0.00010 -0.03402 D32 3.12333 -0.00001 0.00000 -0.00018 -0.00018 3.12314 D33 3.11562 0.00000 0.00000 0.00010 0.00010 3.11571 D34 -0.01032 0.00000 0.00000 0.00001 0.00001 -0.01031 D35 -1.32090 0.00005 0.00000 0.00335 0.00335 -1.31755 D36 2.82678 0.00005 0.00000 0.00333 0.00333 2.83010 D37 -1.37950 -0.00005 0.00000 -0.00365 -0.00365 -1.38315 D38 -1.04244 -0.00003 0.00000 -0.00255 -0.00255 -1.04499 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008296 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.801569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860889 -0.598810 0.027911 2 6 0 -3.667431 -1.038239 0.533434 3 6 0 -2.684807 -0.126722 1.040143 4 6 0 -2.971940 1.300570 0.933993 5 6 0 -4.231625 1.710359 0.365216 6 6 0 -5.153863 0.797692 -0.054523 7 1 0 -1.268211 -1.671358 1.497203 8 1 0 -5.598737 -1.317518 -0.318462 9 1 0 -3.453901 -2.102409 0.586695 10 6 0 -1.440517 -0.598344 1.474774 11 6 0 -2.014837 2.249106 1.225044 12 1 0 -4.431311 2.775675 0.286149 13 1 0 -6.105168 1.122799 -0.465082 14 1 0 -1.124474 2.047215 1.803764 15 8 0 -0.560362 1.490317 -0.458932 16 8 0 1.301747 0.348499 0.826542 17 16 0 0.140991 0.209865 -0.085788 18 1 0 -2.197744 3.294203 0.995136 19 1 0 -0.854382 -0.039539 2.195904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368573 0.000000 3 C 2.445979 1.432888 0.000000 4 C 2.827853 2.472687 1.459751 0.000000 5 C 2.417025 2.810944 2.494602 1.441610 0.000000 6 C 1.429282 2.434301 2.854659 2.447619 1.363696 7 H 4.026973 2.661944 2.145122 3.471635 4.636726 8 H 1.086709 2.129241 3.428526 3.914471 3.391821 9 H 2.133698 1.086687 2.168054 3.454441 3.897577 10 C 3.713806 2.457392 1.399853 2.498715 3.788339 11 C 4.200448 3.743799 2.475400 1.378578 2.437970 12 H 3.411506 3.897513 3.470258 2.173799 1.086749 13 H 2.180645 3.407299 3.940289 3.436005 2.131851 14 H 4.910793 4.195282 2.782760 2.174192 3.440534 15 O 4.805829 4.127016 3.061912 2.791407 3.769059 16 O 6.285959 5.167367 4.020457 4.379770 5.717140 17 S 5.068105 4.055278 3.060416 3.452526 4.644853 18 H 4.814916 4.598175 3.455718 2.139555 2.653683 19 H 4.589671 3.416790 2.166527 2.805774 4.221295 6 7 8 9 10 6 C 0.000000 7 H 4.858225 0.000000 8 H 2.177542 4.709065 0.000000 9 H 3.422224 2.406671 2.456763 0.000000 10 C 4.251659 1.086992 4.585161 2.665447 0.000000 11 C 3.687462 4.000195 5.286545 4.627534 2.915507 12 H 2.133203 5.589987 4.299147 4.984111 4.662798 13 H 1.085926 5.920644 2.496622 4.305511 5.337073 14 H 4.609828 3.733955 5.987011 4.911910 2.684604 15 O 4.662995 3.784666 5.769652 4.730072 2.979327 16 O 6.530923 3.336809 7.190502 5.355433 2.972663 17 S 5.327476 2.833851 5.944032 4.326903 2.364259 18 H 4.009114 5.076702 5.878798 5.555914 3.994417 19 H 4.924522 1.822710 5.519436 3.688154 1.084365 11 12 13 14 15 11 C 0.000000 12 H 2.645401 0.000000 13 H 4.566826 2.469442 0.000000 14 H 1.080936 3.710658 5.550632 0.000000 15 O 2.350964 4.146267 5.556976 2.397529 0.000000 16 O 3.843285 6.249093 7.558454 3.118838 2.534490 17 S 3.244130 5.256203 6.323909 2.923639 1.506881 18 H 1.085606 2.400074 4.702680 1.833240 2.837135 19 H 2.743560 4.936296 6.000220 2.140389 3.078158 16 17 18 19 16 O 0.000000 17 S 1.482875 0.000000 18 H 4.577339 4.018858 0.000000 19 H 2.583528 2.501817 3.789499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853203 -1.037862 -0.430082 2 6 0 -1.657479 -1.517186 0.031962 3 6 0 -0.649742 -0.643608 0.555888 4 6 0 -0.914857 0.791293 0.515305 5 6 0 -2.178545 1.244725 -0.009796 6 6 0 -3.124203 0.365377 -0.448138 7 1 0 0.749467 -2.228550 0.918822 8 1 0 -3.609805 -1.729481 -0.790848 9 1 0 -1.460881 -2.585932 0.036377 10 6 0 0.594843 -1.152924 0.944725 11 6 0 0.063693 1.711327 0.825876 12 1 0 -2.361799 2.315480 -0.040225 13 1 0 -4.077891 0.722629 -0.825080 14 1 0 0.961885 1.471071 1.377194 15 8 0 1.471340 1.000850 -0.917909 16 8 0 3.339201 -0.223636 0.280160 17 16 0 2.158327 -0.305210 -0.613036 18 1 0 -0.106132 2.767958 0.643580 19 1 0 1.204558 -0.634377 1.676301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107767 0.6391544 0.5605745 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8428258936 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000070 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198472648 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002864 -0.000007029 0.000006733 2 6 -0.000008147 -0.000006539 -0.000012045 3 6 0.000055003 0.000003702 -0.000049151 4 6 -0.000007978 0.000020034 0.000039518 5 6 -0.000002967 -0.000001828 -0.000005443 6 6 0.000002917 0.000006909 -0.000003937 7 1 0.000003018 0.000001483 -0.000005117 8 1 0.000000973 0.000000116 -0.000002119 9 1 0.000000904 0.000000258 0.000000704 10 6 -0.000020474 -0.000023436 0.000049094 11 6 0.000017508 -0.000011286 -0.000056999 12 1 -0.000001371 -0.000000486 0.000003424 13 1 -0.000003098 -0.000000752 0.000006878 14 1 -0.000014332 0.000013140 0.000020110 15 8 -0.000008620 -0.000001935 0.000015816 16 8 -0.000003498 -0.000006185 -0.000000353 17 16 -0.000025268 -0.000001032 0.000003960 18 1 0.000000030 0.000001210 0.000009650 19 1 0.000012536 0.000013658 -0.000020725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056999 RMS 0.000017678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000096264 RMS 0.000019052 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01521 0.00791 0.01311 0.01397 0.01546 Eigenvalues --- 0.01848 0.02002 0.02162 0.02181 0.02358 Eigenvalues --- 0.02506 0.02656 0.02857 0.03282 0.03895 Eigenvalues --- 0.05090 0.07736 0.10609 0.11047 0.11377 Eigenvalues --- 0.11703 0.12286 0.12443 0.12716 0.14298 Eigenvalues --- 0.16733 0.18479 0.18583 0.19685 0.21319 Eigenvalues --- 0.23319 0.27920 0.31302 0.32246 0.35010 Eigenvalues --- 0.35330 0.35453 0.35621 0.35753 0.36217 Eigenvalues --- 0.36313 0.37163 0.37354 0.45961 0.51013 Eigenvalues --- 0.54080 0.54871 0.56854 0.66689 0.74970 Eigenvalues --- 0.83686 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.65136 0.40619 0.30762 -0.26115 -0.22333 D28 D15 D10 D27 R7 1 -0.21597 -0.13343 0.10823 -0.10082 0.10028 RFO step: Lambda0=3.438487404D-09 Lambda=-1.13969052D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050692 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58623 0.00000 0.00000 -0.00002 -0.00002 2.58620 R2 2.70095 0.00001 0.00000 0.00003 0.00003 2.70098 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.70777 0.00001 0.00000 0.00005 0.00005 2.70781 R5 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R6 2.75853 0.00001 0.00000 0.00003 0.00003 2.75856 R7 2.64534 0.00001 0.00000 -0.00008 -0.00008 2.64526 R8 2.72425 0.00000 0.00000 0.00002 0.00002 2.72427 R9 2.60514 -0.00003 0.00000 -0.00002 -0.00002 2.60511 R10 2.57701 0.00000 0.00000 -0.00001 -0.00001 2.57700 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05410 R14 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R15 2.04267 -0.00001 0.00000 0.00000 0.00000 2.04268 R16 4.44268 -0.00005 0.00000 -0.00019 -0.00019 4.44249 R17 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R18 4.53067 0.00002 0.00000 0.00013 0.00013 4.53081 R19 2.84759 -0.00001 0.00000 0.00000 0.00000 2.84759 R20 2.80223 0.00000 0.00000 -0.00001 -0.00001 2.80221 A1 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A2 2.09148 0.00000 0.00000 0.00000 0.00000 2.09149 A3 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A4 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A5 2.09889 0.00000 0.00000 0.00001 0.00001 2.09891 A6 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06107 A7 2.05036 -0.00001 0.00000 0.00000 0.00000 2.05036 A8 2.10021 0.00000 0.00000 -0.00004 -0.00004 2.10018 A9 2.12567 0.00001 0.00000 0.00005 0.00005 2.12571 A10 2.06975 0.00001 0.00000 -0.00002 -0.00002 2.06973 A11 2.11863 -0.00005 0.00000 0.00001 0.00001 2.11864 A12 2.08790 0.00004 0.00000 0.00000 0.00000 2.08790 A13 2.12014 -0.00001 0.00000 0.00002 0.00002 2.12016 A14 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 A15 2.10529 0.00000 0.00000 0.00000 0.00000 2.10528 A16 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A17 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A18 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A19 2.07132 0.00001 0.00000 0.00011 0.00011 2.07142 A20 2.10985 0.00000 0.00000 0.00007 0.00007 2.10992 A21 1.99248 0.00000 0.00000 0.00010 0.00010 1.99258 A22 2.16083 -0.00001 0.00000 -0.00001 -0.00001 2.16082 A23 1.62705 -0.00010 0.00000 0.00011 0.00011 1.62716 A24 2.09520 0.00003 0.00000 -0.00001 -0.00001 2.09519 A25 2.01747 -0.00002 0.00000 -0.00002 -0.00002 2.01745 A26 1.83719 0.00005 0.00000 0.00001 0.00001 1.83720 A27 1.96583 -0.00004 0.00000 0.00052 0.00052 1.96635 A28 1.64405 -0.00002 0.00000 0.00080 0.00080 1.64485 A29 2.02332 0.00002 0.00000 0.00009 0.00009 2.02341 D1 0.03706 0.00000 0.00000 -0.00003 -0.00003 0.03703 D2 -3.13640 0.00000 0.00000 -0.00003 -0.00003 -3.13643 D3 -3.10630 0.00000 0.00000 -0.00004 -0.00004 -3.10634 D4 0.00343 0.00000 0.00000 -0.00005 -0.00005 0.00338 D5 0.00882 0.00000 0.00000 0.00001 0.00001 0.00883 D6 3.13500 0.00000 0.00000 0.00009 0.00009 3.13509 D7 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D8 -0.00484 0.00000 0.00000 0.00010 0.00010 -0.00473 D9 -0.05516 0.00000 0.00000 0.00010 0.00010 -0.05506 D10 -3.07264 -0.00001 0.00000 -0.00003 -0.00003 -3.07267 D11 3.11763 0.00000 0.00000 0.00010 0.00010 3.11774 D12 0.10015 0.00000 0.00000 -0.00002 -0.00002 0.10012 D13 0.02958 0.00000 0.00000 -0.00015 -0.00015 0.02943 D14 -2.98550 0.00000 0.00000 -0.00002 -0.00002 -2.98552 D15 3.04513 0.00000 0.00000 -0.00003 -0.00003 3.04511 D16 0.03006 0.00001 0.00000 0.00011 0.00011 0.03016 D17 -0.08773 0.00001 0.00000 -0.00005 -0.00005 -0.08779 D18 -2.71533 -0.00002 0.00000 -0.00067 -0.00067 -2.71600 D19 -3.09975 0.00000 0.00000 -0.00018 -0.00018 -3.09994 D20 0.55584 -0.00003 0.00000 -0.00080 -0.00080 0.55504 D21 0.01410 0.00001 0.00000 0.00014 0.00014 0.01424 D22 -3.13541 0.00000 0.00000 0.00003 0.00003 -3.13539 D23 3.03146 -0.00001 0.00000 0.00001 0.00001 3.03147 D24 -0.11805 -0.00001 0.00000 -0.00010 -0.00010 -0.11816 D25 -0.31977 -0.00001 0.00000 -0.00047 -0.00047 -0.32024 D26 1.06296 -0.00003 0.00000 -0.00021 -0.00021 1.06275 D27 2.97767 -0.00002 0.00000 -0.00013 -0.00013 2.97754 D28 2.94963 0.00000 0.00000 -0.00033 -0.00033 2.94930 D29 -1.95083 -0.00002 0.00000 -0.00007 -0.00007 -1.95090 D30 -0.03612 -0.00001 0.00000 0.00000 0.00000 -0.03611 D31 -0.03402 0.00000 0.00000 -0.00007 -0.00007 -0.03409 D32 3.12314 -0.00001 0.00000 -0.00015 -0.00015 3.12299 D33 3.11571 0.00000 0.00000 0.00005 0.00005 3.11576 D34 -0.01031 0.00000 0.00000 -0.00003 -0.00003 -0.01034 D35 -1.31755 0.00005 0.00000 0.00103 0.00103 -1.31652 D36 2.83010 0.00003 0.00000 0.00100 0.00100 2.83111 D37 -1.38315 0.00000 0.00000 -0.00091 -0.00091 -1.38406 D38 -1.04499 0.00001 0.00000 -0.00058 -0.00058 -1.04557 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003120 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-5.526463D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860739 -0.598864 0.027816 2 6 0 -3.667301 -1.038200 0.533432 3 6 0 -2.684757 -0.126588 1.040200 4 6 0 -2.972028 1.300695 0.934106 5 6 0 -4.231681 1.710365 0.365151 6 6 0 -5.153814 0.797629 -0.054646 7 1 0 -1.268117 -1.671142 1.497513 8 1 0 -5.598501 -1.317625 -0.318632 9 1 0 -3.453696 -2.102351 0.586747 10 6 0 -1.440531 -0.598156 1.474945 11 6 0 -2.015040 2.249311 1.225224 12 1 0 -4.431466 2.775664 0.286101 13 1 0 -6.105145 1.122656 -0.465209 14 1 0 -1.124879 2.047580 1.804313 15 8 0 -0.560124 1.490655 -0.458290 16 8 0 1.301901 0.346848 0.825657 17 16 0 0.140612 0.209564 -0.086187 18 1 0 -2.198011 3.294380 0.995240 19 1 0 -0.854144 -0.039060 2.195640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368561 0.000000 3 C 2.445990 1.432914 0.000000 4 C 2.827882 2.472726 1.459767 0.000000 5 C 2.417033 2.810952 2.494607 1.441619 0.000000 6 C 1.429296 2.434302 2.854665 2.447631 1.363689 7 H 4.026999 2.661982 2.145145 3.471679 4.636760 8 H 1.086709 2.129232 3.428542 3.914501 3.391825 9 H 2.133693 1.086687 2.168070 3.454474 3.897585 10 C 3.713759 2.457354 1.399813 2.498725 3.788328 11 C 4.200463 3.743830 2.475409 1.378566 2.437967 12 H 3.411514 3.897521 3.470263 2.173799 1.086749 13 H 2.180654 3.407296 3.940295 3.436015 2.131846 14 H 4.910831 4.195364 2.782821 2.174180 3.440512 15 O 4.806004 4.127125 3.061864 2.791439 3.769171 16 O 6.285623 5.166887 4.020400 4.380417 5.717672 17 S 5.067550 4.054756 3.060140 3.452549 4.644680 18 H 4.814912 4.598187 3.455715 2.139537 2.653663 19 H 4.589732 3.416879 2.166528 2.805680 4.221247 6 7 8 9 10 6 C 0.000000 7 H 4.858258 0.000000 8 H 2.177552 4.709096 0.000000 9 H 3.422232 2.406697 2.456765 0.000000 10 C 4.251627 1.086984 4.585114 2.665395 0.000000 11 C 3.687458 4.000248 5.286559 4.627564 2.915560 12 H 2.133194 5.590024 4.299149 4.984120 4.662800 13 H 1.085926 5.920677 2.496626 4.305515 5.337041 14 H 4.609819 3.734104 5.987052 4.912004 2.684779 15 O 4.663175 3.784624 5.769851 4.730175 2.979202 16 O 6.531033 3.335966 7.189953 5.354565 2.972464 17 S 5.327078 2.833668 5.943379 4.326297 2.364224 18 H 4.009089 5.076750 5.878790 5.555926 3.994463 19 H 4.924530 1.822758 5.519530 3.688276 1.084361 11 12 13 14 15 11 C 0.000000 12 H 2.645394 0.000000 13 H 4.566822 2.469433 0.000000 14 H 1.080939 3.710606 5.550609 0.000000 15 O 2.350864 4.146402 5.557222 2.397600 0.000000 16 O 3.844623 6.249941 7.558607 3.120820 2.534552 17 S 3.244566 5.256174 6.323518 2.924682 1.506880 18 H 1.085606 2.400055 4.702657 1.833228 2.837049 19 H 2.743361 4.936217 6.000225 2.140210 3.077307 16 17 18 19 16 O 0.000000 17 S 1.482868 0.000000 18 H 4.578875 4.019295 0.000000 19 H 2.583469 2.501617 3.789296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852803 -1.038386 -0.430120 2 6 0 -1.657042 -1.517320 0.032196 3 6 0 -0.649577 -0.643374 0.556098 4 6 0 -0.915083 0.791465 0.515293 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 1 0 0.749940 -2.227927 0.919678 8 1 0 -3.609172 -1.730257 -0.790893 9 1 0 -1.460177 -2.586016 0.036872 10 6 0 0.595010 -1.152344 0.945236 11 6 0 0.063166 1.711809 0.825838 12 1 0 -2.362332 2.315161 -0.040786 13 1 0 -4.077906 0.721727 -0.825562 14 1 0 0.961170 1.471963 1.377645 15 8 0 1.471519 1.001372 -0.917257 16 8 0 3.339366 -0.224482 0.279565 17 16 0 2.158070 -0.305094 -0.613150 18 1 0 -0.106902 2.768352 0.643261 19 1 0 1.204827 -0.633249 1.676333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105029 0.6391897 0.5605839 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8429801930 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000006 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198472720 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000786 -0.000002308 0.000003577 2 6 -0.000001611 0.000000166 -0.000004269 3 6 0.000019042 -0.000000933 -0.000024849 4 6 -0.000003651 0.000007889 0.000013648 5 6 -0.000001244 -0.000000164 0.000000213 6 6 0.000001483 0.000000694 -0.000001937 7 1 0.000001114 -0.000000178 -0.000001448 8 1 0.000000505 0.000000040 -0.000001243 9 1 0.000001176 0.000000071 -0.000000819 10 6 -0.000009634 -0.000012063 0.000024014 11 6 0.000014888 -0.000006051 -0.000026334 12 1 -0.000000810 -0.000000188 0.000002072 13 1 -0.000001597 -0.000000583 0.000003432 14 1 -0.000010530 0.000009028 0.000009818 15 8 -0.000010222 -0.000002831 0.000001994 16 8 0.000002060 -0.000000663 -0.000002030 17 16 -0.000007023 0.000001022 0.000007581 18 1 0.000001767 0.000001607 0.000006609 19 1 0.000005074 0.000005445 -0.000010032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026334 RMS 0.000008177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035525 RMS 0.000006521 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01529 0.01012 0.01301 0.01403 0.01527 Eigenvalues --- 0.01838 0.01990 0.02134 0.02181 0.02301 Eigenvalues --- 0.02506 0.02655 0.02860 0.03224 0.03886 Eigenvalues --- 0.05103 0.07736 0.10586 0.11051 0.11378 Eigenvalues --- 0.11703 0.12285 0.12443 0.12716 0.14301 Eigenvalues --- 0.16680 0.18492 0.18576 0.19693 0.21350 Eigenvalues --- 0.23383 0.27908 0.31303 0.32247 0.35005 Eigenvalues --- 0.35331 0.35452 0.35620 0.35752 0.36215 Eigenvalues --- 0.36312 0.37163 0.37354 0.45980 0.50658 Eigenvalues --- 0.54071 0.54875 0.56706 0.66671 0.74731 Eigenvalues --- 0.83233 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 0.65688 -0.39789 -0.29764 0.26663 0.23180 D28 D15 D10 D27 D12 1 0.21790 0.14003 -0.11327 0.10580 -0.10103 RFO step: Lambda0=8.929911593D-10 Lambda=-2.61211295D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016019 RMS(Int)= 0.00000002 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 2.58620 0.00000 0.00000 -0.00001 -0.00001 2.58620 R2 2.70098 0.00000 0.00000 0.00000 0.00000 2.70098 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.70781 0.00000 0.00000 0.00001 0.00001 2.70783 R5 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R6 2.75856 0.00001 0.00000 0.00002 0.00002 2.75858 R7 2.64526 0.00000 0.00000 -0.00004 -0.00004 2.64522 R8 2.72427 0.00000 0.00000 0.00000 0.00000 2.72427 R9 2.60511 -0.00001 0.00000 0.00000 0.00000 2.60511 R10 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R14 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R15 2.04268 -0.00001 0.00000 -0.00001 -0.00001 2.04267 R16 4.44249 -0.00002 0.00000 -0.00014 -0.00014 4.44235 R17 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R18 4.53081 0.00001 0.00000 0.00026 0.00026 4.53107 R19 2.84759 0.00000 0.00000 0.00000 0.00000 2.84759 R20 2.80221 0.00000 0.00000 0.00000 0.00000 2.80221 A1 2.11038 0.00000 0.00000 -0.00001 -0.00001 2.11037 A2 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A3 2.08132 0.00000 0.00000 0.00000 0.00000 2.08132 A4 2.12279 0.00000 0.00000 0.00001 0.00001 2.12279 A5 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A6 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 A7 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 A8 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A9 2.12571 0.00001 0.00000 0.00003 0.00003 2.12574 A10 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 A11 2.11864 -0.00001 0.00000 0.00002 0.00002 2.11866 A12 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A13 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A14 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 A15 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A16 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A17 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A18 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A19 2.07142 0.00000 0.00000 0.00006 0.00006 2.07148 A20 2.10992 0.00000 0.00000 0.00003 0.00003 2.10994 A21 1.99258 0.00000 0.00000 0.00006 0.00006 1.99264 A22 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A23 1.62716 -0.00004 0.00000 0.00001 0.00001 1.62716 A24 2.09519 0.00001 0.00000 -0.00002 -0.00002 2.09517 A25 2.01745 -0.00001 0.00000 -0.00004 -0.00004 2.01741 A26 1.83720 0.00002 0.00000 0.00005 0.00005 1.83725 A27 1.96635 -0.00001 0.00000 0.00015 0.00015 1.96650 A28 1.64485 -0.00001 0.00000 0.00021 0.00021 1.64506 A29 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 D1 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D2 -3.13643 0.00000 0.00000 -0.00002 -0.00002 -3.13645 D3 -3.10634 0.00000 0.00000 -0.00002 -0.00002 -3.10636 D4 0.00338 0.00000 0.00000 -0.00003 -0.00003 0.00334 D5 0.00883 0.00000 0.00000 0.00006 0.00006 0.00889 D6 3.13509 0.00000 0.00000 0.00008 0.00008 3.13517 D7 -3.13099 0.00000 0.00000 0.00007 0.00007 -3.13091 D8 -0.00473 0.00000 0.00000 0.00010 0.00010 -0.00463 D9 -0.05506 0.00000 0.00000 -0.00005 -0.00005 -0.05511 D10 -3.07267 0.00000 0.00000 -0.00018 -0.00018 -3.07285 D11 3.11774 0.00000 0.00000 -0.00003 -0.00003 3.11770 D12 0.10012 0.00000 0.00000 -0.00016 -0.00016 0.09996 D13 0.02943 0.00000 0.00000 0.00004 0.00004 0.02947 D14 -2.98552 0.00000 0.00000 0.00010 0.00010 -2.98542 D15 3.04511 0.00000 0.00000 0.00017 0.00017 3.04528 D16 0.03016 0.00001 0.00000 0.00023 0.00023 0.03039 D17 -0.08779 0.00000 0.00000 0.00000 0.00000 -0.08779 D18 -2.71600 -0.00001 0.00000 -0.00035 -0.00035 -2.71634 D19 -3.09994 0.00000 0.00000 -0.00013 -0.00013 -3.10007 D20 0.55504 -0.00001 0.00000 -0.00048 -0.00048 0.55456 D21 0.01424 0.00000 0.00000 0.00001 0.00001 0.01425 D22 -3.13539 0.00000 0.00000 -0.00004 -0.00004 -3.13543 D23 3.03147 0.00000 0.00000 -0.00004 -0.00004 3.03143 D24 -0.11816 0.00000 0.00000 -0.00010 -0.00010 -0.11826 D25 -0.32024 -0.00001 0.00000 -0.00034 -0.00034 -0.32058 D26 1.06275 -0.00001 0.00000 -0.00010 -0.00010 1.06265 D27 2.97754 -0.00001 0.00000 -0.00004 -0.00004 2.97749 D28 2.94930 0.00000 0.00000 -0.00028 -0.00028 2.94901 D29 -1.95090 -0.00001 0.00000 -0.00004 -0.00004 -1.95094 D30 -0.03611 0.00000 0.00000 0.00002 0.00002 -0.03610 D31 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D32 3.12299 0.00000 0.00000 -0.00009 -0.00009 3.12291 D33 3.11576 0.00000 0.00000 0.00000 0.00000 3.11576 D34 -0.01034 0.00000 0.00000 -0.00003 -0.00003 -0.01038 D35 -1.31652 0.00000 0.00000 0.00018 0.00018 -1.31634 D36 2.83111 0.00000 0.00000 0.00019 0.00019 2.83130 D37 -1.38406 0.00000 0.00000 -0.00029 -0.00029 -1.38435 D38 -1.04557 0.00000 0.00000 -0.00024 -0.00024 -1.04580 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.261405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4416 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3786 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3637 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0859 -DE/DX = 0.0 ! ! R13 R(7,10) 1.087 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0809 -DE/DX = 0.0 ! ! R16 R(11,15) 2.3509 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 2.3976 -DE/DX = 0.0 ! ! R19 R(15,17) 1.5069 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9158 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8335 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.2506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6268 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2584 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.0905 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4771 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3313 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5866 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.389 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6279 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4762 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.8984 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8372 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.5963 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.5605 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.6838 -DE/DX = 0.0 ! ! A20 A(3,10,19) 120.8893 -DE/DX = 0.0 ! ! A21 A(7,10,19) 114.1663 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.806 -DE/DX = 0.0 ! ! A23 A(4,11,15) 93.2293 -DE/DX = 0.0 ! ! A24 A(4,11,18) 120.0454 -DE/DX = 0.0 ! ! A25 A(14,11,18) 115.5912 -DE/DX = 0.0 ! ! A26 A(15,11,18) 105.2637 -DE/DX = 0.0 ! ! A27 A(11,15,17) 112.6635 -DE/DX = 0.0 ! ! A28 A(14,15,17) 94.2428 -DE/DX = 0.0 ! ! A29 A(15,17,16) 115.9327 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.1217 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7043 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.9804 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1936 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6273 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.3923 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.1547 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.0511 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7367 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.6861 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.0575 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.4718 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.7282 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.0299 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -155.6151 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -177.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 31.8016 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.8161 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.6445 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 173.6907 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.7699 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -18.3483 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 60.891 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 170.6002 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 168.9823 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -111.7784 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -2.0692 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.9532 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9343 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 178.5199 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5927 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -75.4309 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) 162.2105 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -79.3006 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -59.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860739 -0.598864 0.027816 2 6 0 -3.667301 -1.038200 0.533432 3 6 0 -2.684757 -0.126588 1.040200 4 6 0 -2.972028 1.300695 0.934106 5 6 0 -4.231681 1.710365 0.365151 6 6 0 -5.153814 0.797629 -0.054646 7 1 0 -1.268117 -1.671142 1.497513 8 1 0 -5.598501 -1.317625 -0.318632 9 1 0 -3.453696 -2.102351 0.586747 10 6 0 -1.440531 -0.598156 1.474945 11 6 0 -2.015040 2.249311 1.225224 12 1 0 -4.431466 2.775664 0.286101 13 1 0 -6.105145 1.122656 -0.465209 14 1 0 -1.124879 2.047580 1.804313 15 8 0 -0.560124 1.490655 -0.458290 16 8 0 1.301901 0.346848 0.825657 17 16 0 0.140612 0.209564 -0.086187 18 1 0 -2.198011 3.294380 0.995240 19 1 0 -0.854144 -0.039060 2.195640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368561 0.000000 3 C 2.445990 1.432914 0.000000 4 C 2.827882 2.472726 1.459767 0.000000 5 C 2.417033 2.810952 2.494607 1.441619 0.000000 6 C 1.429296 2.434302 2.854665 2.447631 1.363689 7 H 4.026999 2.661982 2.145145 3.471679 4.636760 8 H 1.086709 2.129232 3.428542 3.914501 3.391825 9 H 2.133693 1.086687 2.168070 3.454474 3.897585 10 C 3.713759 2.457354 1.399813 2.498725 3.788328 11 C 4.200463 3.743830 2.475409 1.378566 2.437967 12 H 3.411514 3.897521 3.470263 2.173799 1.086749 13 H 2.180654 3.407296 3.940295 3.436015 2.131846 14 H 4.910831 4.195364 2.782821 2.174180 3.440512 15 O 4.806004 4.127125 3.061864 2.791439 3.769171 16 O 6.285623 5.166887 4.020400 4.380417 5.717672 17 S 5.067550 4.054756 3.060140 3.452549 4.644680 18 H 4.814912 4.598187 3.455715 2.139537 2.653663 19 H 4.589732 3.416879 2.166528 2.805680 4.221247 6 7 8 9 10 6 C 0.000000 7 H 4.858258 0.000000 8 H 2.177552 4.709096 0.000000 9 H 3.422232 2.406697 2.456765 0.000000 10 C 4.251627 1.086984 4.585114 2.665395 0.000000 11 C 3.687458 4.000248 5.286559 4.627564 2.915560 12 H 2.133194 5.590024 4.299149 4.984120 4.662800 13 H 1.085926 5.920677 2.496626 4.305515 5.337041 14 H 4.609819 3.734104 5.987052 4.912004 2.684779 15 O 4.663175 3.784624 5.769851 4.730175 2.979202 16 O 6.531033 3.335966 7.189953 5.354565 2.972464 17 S 5.327078 2.833668 5.943379 4.326297 2.364224 18 H 4.009089 5.076750 5.878790 5.555926 3.994463 19 H 4.924530 1.822758 5.519530 3.688276 1.084361 11 12 13 14 15 11 C 0.000000 12 H 2.645394 0.000000 13 H 4.566822 2.469433 0.000000 14 H 1.080939 3.710606 5.550609 0.000000 15 O 2.350864 4.146402 5.557222 2.397600 0.000000 16 O 3.844623 6.249941 7.558607 3.120820 2.534552 17 S 3.244566 5.256174 6.323518 2.924682 1.506880 18 H 1.085606 2.400055 4.702657 1.833228 2.837049 19 H 2.743361 4.936217 6.000225 2.140210 3.077307 16 17 18 19 16 O 0.000000 17 S 1.482868 0.000000 18 H 4.578875 4.019295 0.000000 19 H 2.583469 2.501617 3.789296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852803 -1.038386 -0.430120 2 6 0 -1.657042 -1.517320 0.032196 3 6 0 -0.649577 -0.643374 0.556098 4 6 0 -0.915083 0.791465 0.515293 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 1 0 0.749940 -2.227927 0.919678 8 1 0 -3.609172 -1.730257 -0.790893 9 1 0 -1.460177 -2.586016 0.036872 10 6 0 0.595010 -1.152344 0.945236 11 6 0 0.063166 1.711809 0.825838 12 1 0 -2.362332 2.315161 -0.040786 13 1 0 -4.077906 0.721727 -0.825562 14 1 0 0.961170 1.471963 1.377645 15 8 0 1.471519 1.001372 -0.917257 16 8 0 3.339366 -0.224482 0.279565 17 16 0 2.158070 -0.305094 -0.613150 18 1 0 -0.106902 2.768352 0.643261 19 1 0 1.204827 -0.633249 1.676333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105029 0.6391897 0.5605839 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52480 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16174 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31644 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11866 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881946 0.554265 -0.015464 -0.036589 -0.024261 0.475217 2 C 0.554265 5.008752 0.453441 -0.014768 -0.058706 -0.026260 3 C -0.015464 0.453441 4.718345 0.452372 -0.020768 -0.036055 4 C -0.036589 -0.014768 0.452372 4.660945 0.435758 -0.016073 5 C -0.024261 -0.058706 -0.020768 0.435758 5.010433 0.560173 6 C 0.475217 -0.026260 -0.036055 -0.016073 0.560173 4.888439 7 H 0.000178 -0.005360 -0.022685 0.003777 -0.000166 0.000015 8 H 0.357673 -0.037092 0.003642 0.000807 0.004419 -0.041207 9 H -0.043051 0.356388 -0.039153 0.005009 0.000375 0.004516 10 C 0.007850 -0.077547 0.403307 -0.077512 0.011351 -0.000470 11 C -0.000400 0.011473 -0.058306 0.500032 -0.076156 0.007997 12 H 0.004578 0.000403 0.004592 -0.040457 0.356003 -0.041787 13 H -0.041090 0.004273 0.000769 0.003450 -0.036462 0.359389 14 H 0.000011 -0.000132 -0.011556 -0.016750 0.004807 -0.000215 15 O 0.000054 -0.000259 0.000551 -0.009768 -0.001060 -0.000034 16 O 0.000000 -0.000008 0.001561 0.000341 0.000000 0.000000 17 S 0.000111 -0.001314 -0.032030 -0.002088 0.000253 -0.000018 18 H 0.000017 -0.000185 0.004479 -0.023316 -0.007070 0.000179 19 H -0.000204 0.003321 -0.018729 -0.004871 -0.000037 0.000011 7 8 9 10 11 12 1 C 0.000178 0.357673 -0.043051 0.007850 -0.000400 0.004578 2 C -0.005360 -0.037092 0.356388 -0.077547 0.011473 0.000403 3 C -0.022685 0.003642 -0.039153 0.403307 -0.058306 0.004592 4 C 0.003777 0.000807 0.005009 -0.077512 0.500032 -0.040457 5 C -0.000166 0.004419 0.000375 0.011351 -0.076156 0.356003 6 C 0.000015 -0.041207 0.004516 -0.000470 0.007997 -0.041787 7 H 0.522692 -0.000014 0.006756 0.352305 0.000378 0.000002 8 H -0.000014 0.576772 -0.005782 -0.000203 0.000008 -0.000180 9 H 0.006756 -0.005782 0.584464 -0.009989 -0.000152 0.000017 10 C 0.352305 -0.000203 -0.009989 5.614797 -0.038678 -0.000130 11 C 0.000378 0.000008 -0.000152 -0.038678 5.268797 -0.009202 12 H 0.000002 -0.000180 0.000017 -0.000130 -0.009202 0.581901 13 H 0.000000 -0.004662 -0.000171 0.000008 -0.000209 -0.005584 14 H -0.000031 0.000000 -0.000005 0.002510 0.350331 0.000025 15 O 0.000482 0.000000 -0.000004 -0.009721 0.029163 0.000007 16 O 0.000674 0.000000 0.000001 -0.020480 -0.000890 0.000000 17 S -0.005705 0.000000 0.000014 0.075870 -0.008420 -0.000001 18 H 0.000000 0.000000 0.000002 0.000331 0.355978 0.006725 19 H -0.028963 0.000002 0.000044 0.340991 0.004136 -0.000005 13 14 15 16 17 18 1 C -0.041090 0.000011 0.000054 0.000000 0.000111 0.000017 2 C 0.004273 -0.000132 -0.000259 -0.000008 -0.001314 -0.000185 3 C 0.000769 -0.011556 0.000551 0.001561 -0.032030 0.004479 4 C 0.003450 -0.016750 -0.009768 0.000341 -0.002088 -0.023316 5 C -0.036462 0.004807 -0.001060 0.000000 0.000253 -0.007070 6 C 0.359389 -0.000215 -0.000034 0.000000 -0.000018 0.000179 7 H 0.000000 -0.000031 0.000482 0.000674 -0.005705 0.000000 8 H -0.004662 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000171 -0.000005 -0.000004 0.000001 0.000014 0.000002 10 C 0.000008 0.002510 -0.009721 -0.020480 0.075870 0.000331 11 C -0.000209 0.350331 0.029163 -0.000890 -0.008420 0.355978 12 H -0.005584 0.000025 0.000007 0.000000 -0.000001 0.006725 13 H 0.576963 0.000002 0.000000 0.000000 0.000000 -0.000014 14 H 0.000002 0.514054 -0.009096 0.003374 0.001489 -0.035243 15 O 0.000000 -0.009096 8.370069 -0.039665 0.180640 0.000327 16 O 0.000000 0.003374 -0.039665 8.337516 0.245536 -0.000015 17 S 0.000000 0.001489 0.180640 0.245536 14.747551 0.000064 18 H -0.000014 -0.035243 0.000327 -0.000015 0.000064 0.520371 19 H 0.000000 0.005780 -0.002725 0.006615 -0.022054 -0.000119 19 1 C -0.000204 2 C 0.003321 3 C -0.018729 4 C -0.004871 5 C -0.000037 6 C 0.000011 7 H -0.028963 8 H 0.000002 9 H 0.000044 10 C 0.340991 11 C 0.004136 12 H -0.000005 13 H 0.000000 14 H 0.005780 15 O -0.002725 16 O 0.006615 17 S -0.022054 18 H -0.000119 19 H 0.506841 Mulliken charges: 1 1 C -0.120842 2 C -0.170687 3 C 0.211688 4 C 0.179703 5 C -0.158886 6 C -0.133817 7 H 0.175664 8 H 0.145817 9 H 0.140721 10 C -0.574591 11 C -0.335881 12 H 0.143093 13 H 0.143337 14 H 0.190644 15 O -0.508962 16 O -0.534560 17 S 0.820105 18 H 0.177489 19 H 0.209966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024975 2 C -0.029966 3 C 0.211688 4 C 0.179703 5 C -0.015793 6 C 0.009520 10 C -0.188962 11 C 0.032253 15 O -0.508962 16 O -0.534560 17 S 0.820105 Electronic spatial extent (au): = 2020.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7826 YZ= 3.0447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7826 YZ= 3.0447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3518 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2721 XXZ= -21.7577 XZZ= 14.7864 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7846 YYYY= -492.4652 ZZZZ= -239.6346 XXXY= 13.2120 XXXZ= 5.0130 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1572 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2315 N-N= 6.798429801930D+02 E-N=-3.376456645476D+03 KE= 8.524850640222D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|25- Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.860738843 ,-0.5988643512,0.0278155955|C,-3.6673007031,-1.0381995824,0.5334322059 |C,-2.6847567045,-0.1265883392,1.0402004645|C,-2.9720277733,1.30069524 27,0.9341064838|C,-4.2316805787,1.7103650446,0.3651506629|C,-5.1538139 216,0.7976288898,-0.0546461879|H,-1.2681170325,-1.6711418859,1.4975127 711|H,-5.5985011608,-1.3176246289,-0.3186321666|H,-3.4536964819,-2.102 3512384,0.5867473158|C,-1.4405309404,-0.598156218,1.474944632|C,-2.015 0404669,2.2493107361,1.2252239393|H,-4.4314659237,2.7756635574,0.28610 1072|H,-6.105144572,1.1226561238,-0.4652086558|H,-1.1248785247,2.04757 96343,1.8043133672|O,-0.560124196,1.4906546859,-0.4582899306|O,1.30190 13105,0.346847599,0.8256567897|S,0.1406123534,0.2095635363,-0.08618701 9|H,-2.1980112059,3.2943799092,0.9952396656|H,-0.8541444649,-0.0390600 05,2.1956399947||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1984727|RM SD=6.767e-009|RMSF=8.177e-006|Dipole=-1.8898986,-0.2760003,0.2464318|Q uadrupole=-4.9716987,5.8621101,-0.8904114,-1.3579412,1.2603968,1.98243 52|PG=C01 [X(C8H8O2S1)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 1 hours 6 minutes 54.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:50:15 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.860738843,-0.5988643512,0.0278155955 C,0,-3.6673007031,-1.0381995824,0.5334322059 C,0,-2.6847567045,-0.1265883392,1.0402004645 C,0,-2.9720277733,1.3006952427,0.9341064838 C,0,-4.2316805787,1.7103650446,0.3651506629 C,0,-5.1538139216,0.7976288898,-0.0546461879 H,0,-1.2681170325,-1.6711418859,1.4975127711 H,0,-5.5985011608,-1.3176246289,-0.3186321666 H,0,-3.4536964819,-2.1023512384,0.5867473158 C,0,-1.4405309404,-0.598156218,1.474944632 C,0,-2.0150404669,2.2493107361,1.2252239393 H,0,-4.4314659237,2.7756635574,0.286101072 H,0,-6.105144572,1.1226561238,-0.4652086558 H,0,-1.1248785247,2.0475796343,1.8043133672 O,0,-0.560124196,1.4906546859,-0.4582899306 O,0,1.3019013105,0.346847599,0.8256567897 S,0,0.1406123534,0.2095635363,-0.086187019 H,0,-2.1980112059,3.2943799092,0.9952396656 H,0,-0.8541444649,-0.039060005,2.1956399947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4293 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4329 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3998 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4416 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3786 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3637 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.3509 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.3976 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.5069 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4829 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9158 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8335 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2506 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6268 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2584 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.0905 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4771 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3313 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7945 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5866 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.389 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.6279 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4762 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.8984 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.6238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8372 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.5963 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.5605 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 118.6838 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 120.8893 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 114.1663 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.806 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 93.2293 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 120.0454 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 115.5912 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 105.2637 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 112.6635 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 94.2428 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 115.9327 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.1217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7043 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -177.9804 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1936 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.5061 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6273 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.3923 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2712 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.1547 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.0511 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7367 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6861 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.0575 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.4718 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.7282 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.0299 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -155.6151 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -177.6132 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 31.8016 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.8161 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.6445 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.6907 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.7699 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -18.3483 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 60.891 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 170.6002 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 168.9823 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -111.7784 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -2.0692 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.9532 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9343 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 178.5199 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.5927 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -75.4309 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) 162.2105 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -79.3006 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -59.9066 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 -4.860739 -0.598864 0.027816 2 6 0 -3.667301 -1.038200 0.533432 3 6 0 -2.684757 -0.126588 1.040200 4 6 0 -2.972028 1.300695 0.934106 5 6 0 -4.231681 1.710365 0.365151 6 6 0 -5.153814 0.797629 -0.054646 7 1 0 -1.268117 -1.671142 1.497513 8 1 0 -5.598501 -1.317625 -0.318632 9 1 0 -3.453696 -2.102351 0.586747 10 6 0 -1.440531 -0.598156 1.474945 11 6 0 -2.015040 2.249311 1.225224 12 1 0 -4.431466 2.775664 0.286101 13 1 0 -6.105145 1.122656 -0.465209 14 1 0 -1.124879 2.047580 1.804313 15 8 0 -0.560124 1.490655 -0.458290 16 8 0 1.301901 0.346848 0.825657 17 16 0 0.140612 0.209564 -0.086187 18 1 0 -2.198011 3.294380 0.995240 19 1 0 -0.854144 -0.039060 2.195640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368561 0.000000 3 C 2.445990 1.432914 0.000000 4 C 2.827882 2.472726 1.459767 0.000000 5 C 2.417033 2.810952 2.494607 1.441619 0.000000 6 C 1.429296 2.434302 2.854665 2.447631 1.363689 7 H 4.026999 2.661982 2.145145 3.471679 4.636760 8 H 1.086709 2.129232 3.428542 3.914501 3.391825 9 H 2.133693 1.086687 2.168070 3.454474 3.897585 10 C 3.713759 2.457354 1.399813 2.498725 3.788328 11 C 4.200463 3.743830 2.475409 1.378566 2.437967 12 H 3.411514 3.897521 3.470263 2.173799 1.086749 13 H 2.180654 3.407296 3.940295 3.436015 2.131846 14 H 4.910831 4.195364 2.782821 2.174180 3.440512 15 O 4.806004 4.127125 3.061864 2.791439 3.769171 16 O 6.285623 5.166887 4.020400 4.380417 5.717672 17 S 5.067550 4.054756 3.060140 3.452549 4.644680 18 H 4.814912 4.598187 3.455715 2.139537 2.653663 19 H 4.589732 3.416879 2.166528 2.805680 4.221247 6 7 8 9 10 6 C 0.000000 7 H 4.858258 0.000000 8 H 2.177552 4.709096 0.000000 9 H 3.422232 2.406697 2.456765 0.000000 10 C 4.251627 1.086984 4.585114 2.665395 0.000000 11 C 3.687458 4.000248 5.286559 4.627564 2.915560 12 H 2.133194 5.590024 4.299149 4.984120 4.662800 13 H 1.085926 5.920677 2.496626 4.305515 5.337041 14 H 4.609819 3.734104 5.987052 4.912004 2.684779 15 O 4.663175 3.784624 5.769851 4.730175 2.979202 16 O 6.531033 3.335966 7.189953 5.354565 2.972464 17 S 5.327078 2.833668 5.943379 4.326297 2.364224 18 H 4.009089 5.076750 5.878790 5.555926 3.994463 19 H 4.924530 1.822758 5.519530 3.688276 1.084361 11 12 13 14 15 11 C 0.000000 12 H 2.645394 0.000000 13 H 4.566822 2.469433 0.000000 14 H 1.080939 3.710606 5.550609 0.000000 15 O 2.350864 4.146402 5.557222 2.397600 0.000000 16 O 3.844623 6.249941 7.558607 3.120820 2.534552 17 S 3.244566 5.256174 6.323518 2.924682 1.506880 18 H 1.085606 2.400055 4.702657 1.833228 2.837049 19 H 2.743361 4.936217 6.000225 2.140210 3.077307 16 17 18 19 16 O 0.000000 17 S 1.482868 0.000000 18 H 4.578875 4.019295 0.000000 19 H 2.583469 2.501617 3.789296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852803 -1.038386 -0.430120 2 6 0 -1.657042 -1.517320 0.032196 3 6 0 -0.649577 -0.643374 0.556098 4 6 0 -0.915083 0.791465 0.515293 5 6 0 -2.178789 1.244461 -0.010166 6 6 0 -3.124155 0.364795 -0.448478 7 1 0 0.749940 -2.227927 0.919678 8 1 0 -3.609172 -1.730257 -0.790893 9 1 0 -1.460177 -2.586016 0.036872 10 6 0 0.595010 -1.152344 0.945236 11 6 0 0.063166 1.711809 0.825838 12 1 0 -2.362332 2.315161 -0.040786 13 1 0 -4.077906 0.721727 -0.825562 14 1 0 0.961170 1.471963 1.377645 15 8 0 1.471519 1.001372 -0.917257 16 8 0 3.339366 -0.224482 0.279565 17 16 0 2.158070 -0.305094 -0.613150 18 1 0 -0.106902 2.768352 0.643261 19 1 0 1.204827 -0.633249 1.676333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1105029 0.6391897 0.5605839 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8429801930 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.198472720 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 4.96D+02 1.46D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 7.09D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.08D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 5.10D-03 1.45D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.10D-06 4.61D-04. 46 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.07D-08 1.22D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.04D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 9.02D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 122.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02116 -19.15552 -19.13428 -10.23363 -10.22966 Alpha occ. eigenvalues -- -10.22210 -10.21690 -10.21412 -10.21136 -10.21007 Alpha occ. eigenvalues -- -10.20976 -8.06053 -6.02471 -6.02346 -6.01945 Alpha occ. eigenvalues -- -1.06535 -0.97477 -0.88139 -0.80294 -0.79137 Alpha occ. eigenvalues -- -0.71898 -0.67635 -0.61536 -0.60477 -0.57981 Alpha occ. eigenvalues -- -0.52480 -0.50627 -0.48451 -0.44696 -0.44322 Alpha occ. eigenvalues -- -0.44154 -0.43422 -0.42685 -0.42602 -0.40845 Alpha occ. eigenvalues -- -0.38149 -0.37152 -0.35709 -0.32056 -0.30251 Alpha occ. eigenvalues -- -0.29288 -0.28445 -0.26767 -0.21478 Alpha virt. eigenvalues -- -0.10196 -0.05204 0.00611 0.02750 0.08171 Alpha virt. eigenvalues -- 0.09290 0.09759 0.10699 0.10868 0.14076 Alpha virt. eigenvalues -- 0.15263 0.15628 0.16339 0.18800 0.20681 Alpha virt. eigenvalues -- 0.23547 0.26602 0.29664 0.30284 0.31660 Alpha virt. eigenvalues -- 0.33143 0.37602 0.38646 0.42176 0.45157 Alpha virt. eigenvalues -- 0.46912 0.47969 0.48368 0.50414 0.51901 Alpha virt. eigenvalues -- 0.54987 0.55711 0.57117 0.57378 0.58961 Alpha virt. eigenvalues -- 0.60396 0.61068 0.61807 0.63954 0.64443 Alpha virt. eigenvalues -- 0.64965 0.67257 0.68182 0.70906 0.74085 Alpha virt. eigenvalues -- 0.78408 0.80305 0.81170 0.81850 0.82252 Alpha virt. eigenvalues -- 0.83305 0.84980 0.85301 0.87715 0.90112 Alpha virt. eigenvalues -- 0.91643 0.92614 0.93834 0.96735 0.99866 Alpha virt. eigenvalues -- 1.01345 1.01892 1.02246 1.05111 1.05665 Alpha virt. eigenvalues -- 1.07743 1.10466 1.12223 1.16174 1.17589 Alpha virt. eigenvalues -- 1.19661 1.22086 1.24478 1.27743 1.31672 Alpha virt. eigenvalues -- 1.32458 1.35630 1.38061 1.42056 1.43538 Alpha virt. eigenvalues -- 1.46355 1.46993 1.47214 1.51699 1.67116 Alpha virt. eigenvalues -- 1.68573 1.72914 1.74607 1.79542 1.81093 Alpha virt. eigenvalues -- 1.82687 1.83366 1.85215 1.88126 1.89641 Alpha virt. eigenvalues -- 1.90882 1.91589 1.93183 1.96080 1.96332 Alpha virt. eigenvalues -- 1.99462 2.02821 2.04479 2.06151 2.07662 Alpha virt. eigenvalues -- 2.09422 2.14783 2.18047 2.20075 2.22190 Alpha virt. eigenvalues -- 2.23885 2.27056 2.30492 2.31644 2.33451 Alpha virt. eigenvalues -- 2.36624 2.49062 2.53937 2.59330 2.61384 Alpha virt. eigenvalues -- 2.63529 2.70053 2.71156 2.75540 2.78837 Alpha virt. eigenvalues -- 2.79901 2.81577 2.94317 3.12835 3.36855 Alpha virt. eigenvalues -- 3.69060 3.89965 3.96104 4.06347 4.11480 Alpha virt. eigenvalues -- 4.11867 4.21563 4.26748 4.36263 4.40335 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881946 0.554265 -0.015464 -0.036589 -0.024261 0.475217 2 C 0.554265 5.008752 0.453441 -0.014768 -0.058706 -0.026260 3 C -0.015464 0.453441 4.718344 0.452372 -0.020768 -0.036055 4 C -0.036589 -0.014768 0.452372 4.660945 0.435758 -0.016073 5 C -0.024261 -0.058706 -0.020768 0.435758 5.010434 0.560173 6 C 0.475217 -0.026260 -0.036055 -0.016073 0.560173 4.888438 7 H 0.000178 -0.005360 -0.022685 0.003777 -0.000166 0.000015 8 H 0.357673 -0.037092 0.003642 0.000807 0.004419 -0.041207 9 H -0.043051 0.356388 -0.039153 0.005009 0.000375 0.004516 10 C 0.007850 -0.077547 0.403307 -0.077512 0.011351 -0.000470 11 C -0.000400 0.011473 -0.058306 0.500031 -0.076156 0.007997 12 H 0.004578 0.000403 0.004592 -0.040457 0.356003 -0.041787 13 H -0.041090 0.004273 0.000769 0.003450 -0.036462 0.359389 14 H 0.000011 -0.000132 -0.011556 -0.016750 0.004807 -0.000215 15 O 0.000054 -0.000259 0.000551 -0.009768 -0.001060 -0.000034 16 O 0.000000 -0.000008 0.001561 0.000341 0.000000 0.000000 17 S 0.000111 -0.001314 -0.032030 -0.002088 0.000253 -0.000018 18 H 0.000017 -0.000185 0.004479 -0.023316 -0.007070 0.000179 19 H -0.000204 0.003321 -0.018729 -0.004871 -0.000037 0.000011 7 8 9 10 11 12 1 C 0.000178 0.357673 -0.043051 0.007850 -0.000400 0.004578 2 C -0.005360 -0.037092 0.356388 -0.077547 0.011473 0.000403 3 C -0.022685 0.003642 -0.039153 0.403307 -0.058306 0.004592 4 C 0.003777 0.000807 0.005009 -0.077512 0.500031 -0.040457 5 C -0.000166 0.004419 0.000375 0.011351 -0.076156 0.356003 6 C 0.000015 -0.041207 0.004516 -0.000470 0.007997 -0.041787 7 H 0.522692 -0.000014 0.006756 0.352305 0.000378 0.000002 8 H -0.000014 0.576772 -0.005782 -0.000203 0.000008 -0.000180 9 H 0.006756 -0.005782 0.584464 -0.009989 -0.000152 0.000017 10 C 0.352305 -0.000203 -0.009989 5.614796 -0.038678 -0.000130 11 C 0.000378 0.000008 -0.000152 -0.038678 5.268799 -0.009202 12 H 0.000002 -0.000180 0.000017 -0.000130 -0.009202 0.581901 13 H 0.000000 -0.004662 -0.000171 0.000008 -0.000209 -0.005584 14 H -0.000031 0.000000 -0.000005 0.002510 0.350331 0.000025 15 O 0.000482 0.000000 -0.000004 -0.009721 0.029163 0.000007 16 O 0.000674 0.000000 0.000001 -0.020480 -0.000890 0.000000 17 S -0.005705 0.000000 0.000014 0.075870 -0.008420 -0.000001 18 H 0.000000 0.000000 0.000002 0.000331 0.355978 0.006725 19 H -0.028963 0.000002 0.000044 0.340991 0.004136 -0.000005 13 14 15 16 17 18 1 C -0.041090 0.000011 0.000054 0.000000 0.000111 0.000017 2 C 0.004273 -0.000132 -0.000259 -0.000008 -0.001314 -0.000185 3 C 0.000769 -0.011556 0.000551 0.001561 -0.032030 0.004479 4 C 0.003450 -0.016750 -0.009768 0.000341 -0.002088 -0.023316 5 C -0.036462 0.004807 -0.001060 0.000000 0.000253 -0.007070 6 C 0.359389 -0.000215 -0.000034 0.000000 -0.000018 0.000179 7 H 0.000000 -0.000031 0.000482 0.000674 -0.005705 0.000000 8 H -0.004662 0.000000 0.000000 0.000000 0.000000 0.000000 9 H -0.000171 -0.000005 -0.000004 0.000001 0.000014 0.000002 10 C 0.000008 0.002510 -0.009721 -0.020480 0.075870 0.000331 11 C -0.000209 0.350331 0.029163 -0.000890 -0.008420 0.355978 12 H -0.005584 0.000025 0.000007 0.000000 -0.000001 0.006725 13 H 0.576963 0.000002 0.000000 0.000000 0.000000 -0.000014 14 H 0.000002 0.514054 -0.009096 0.003374 0.001489 -0.035243 15 O 0.000000 -0.009096 8.370069 -0.039665 0.180640 0.000327 16 O 0.000000 0.003374 -0.039665 8.337516 0.245536 -0.000015 17 S 0.000000 0.001489 0.180640 0.245536 14.747551 0.000064 18 H -0.000014 -0.035243 0.000327 -0.000015 0.000064 0.520371 19 H 0.000000 0.005780 -0.002726 0.006615 -0.022054 -0.000119 19 1 C -0.000204 2 C 0.003321 3 C -0.018729 4 C -0.004871 5 C -0.000037 6 C 0.000011 7 H -0.028963 8 H 0.000002 9 H 0.000044 10 C 0.340991 11 C 0.004136 12 H -0.000005 13 H 0.000000 14 H 0.005780 15 O -0.002726 16 O 0.006615 17 S -0.022054 18 H -0.000119 19 H 0.506842 Mulliken charges: 1 1 C -0.120842 2 C -0.170687 3 C 0.211688 4 C 0.179703 5 C -0.158887 6 C -0.133817 7 H 0.175664 8 H 0.145817 9 H 0.140721 10 C -0.574590 11 C -0.335883 12 H 0.143093 13 H 0.143337 14 H 0.190645 15 O -0.508961 16 O -0.534560 17 S 0.820104 18 H 0.177490 19 H 0.209966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024975 2 C -0.029966 3 C 0.211688 4 C 0.179703 5 C -0.015793 6 C 0.009520 10 C -0.188961 11 C 0.032252 15 O -0.508961 16 O -0.534560 17 S 0.820104 APT charges: 1 1 C 0.168615 2 C -0.165629 3 C 0.246604 4 C -0.118513 5 C 0.021457 6 C -0.070160 7 H 0.035757 8 H 0.020815 9 H 0.021636 10 C -0.336582 11 C 0.101732 12 H 0.024682 13 H 0.021397 14 H 0.044708 15 O -0.424417 16 O -0.709566 17 S 1.025159 18 H 0.042505 19 H 0.049800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.189430 2 C -0.143993 3 C 0.246604 4 C -0.118513 5 C 0.046138 6 C -0.048764 10 C -0.251025 11 C 0.188945 15 O -0.424417 16 O -0.709566 17 S 1.025159 Electronic spatial extent (au): = 2020.6803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= -0.6511 Z= 0.6952 Tot= 4.8948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6638 YY= -62.2890 ZZ= -71.0206 XY= -1.6060 XZ= 1.7826 YZ= 3.0446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6726 YY= 7.7021 ZZ= -1.0295 XY= -1.6060 XZ= 1.7826 YZ= 3.0446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.3517 YYY= 4.5759 ZZZ= -3.3275 XYY= -1.5652 XXY= -0.2721 XXZ= -21.7577 XZZ= 14.7864 YZZ= 0.2539 YYZ= 2.5114 XYZ= 2.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1913.7846 YYYY= -492.4653 ZZZZ= -239.6346 XXXY= 13.2120 XXXZ= 5.0130 YYYX= -5.7597 YYYZ= 4.4157 ZZZX= -1.8083 ZZZY= 0.5147 XXYY= -378.8210 XXZZ= -344.1572 YYZZ= -136.9999 XXYZ= 8.3584 YYXZ= 9.1056 ZZXY= -0.2315 N-N= 6.798429801930D+02 E-N=-3.376456637058D+03 KE= 8.524850608420D+02 Exact polarizability: 185.232 -5.953 117.196 9.124 3.527 64.860 Approx polarizability: 367.019 -24.953 233.694 13.758 3.514 117.127 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 --- -198.6455 -1.9942 -0.0022 -0.0013 -0.0013 2.3249 Low frequencies --- 2.5378 69.0434 92.4677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 61.7420489 12.6813898 15.5603682 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 -- -198.6455 69.0434 92.4677 Red. masses -- 7.3821 8.2191 7.2049 Frc consts -- 0.1716 0.0231 0.0363 IR Inten -- 25.3602 2.4767 1.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.06 -0.08 0.08 0.02 -0.18 -0.04 0.19 2 6 -0.02 -0.01 -0.03 -0.06 0.01 -0.11 -0.09 -0.01 -0.01 3 6 -0.03 0.00 0.07 0.00 -0.07 -0.09 -0.04 0.01 -0.16 4 6 -0.05 0.05 0.09 0.06 -0.05 -0.01 -0.06 0.01 -0.15 5 6 -0.08 0.01 0.03 0.02 0.03 0.14 -0.13 -0.02 -0.01 6 6 -0.02 0.01 -0.03 -0.05 0.09 0.16 -0.20 -0.05 0.19 7 1 -0.18 -0.05 0.28 -0.09 -0.15 -0.16 -0.01 0.03 -0.18 8 1 0.03 -0.01 -0.10 -0.12 0.13 0.02 -0.24 -0.06 0.35 9 1 -0.01 -0.01 -0.02 -0.09 0.00 -0.20 -0.08 -0.01 -0.02 10 6 -0.22 -0.06 0.30 -0.04 -0.15 -0.07 -0.02 0.03 -0.19 11 6 -0.25 0.10 0.28 0.12 -0.10 -0.09 -0.08 0.03 -0.14 12 1 -0.11 0.01 0.06 0.05 0.03 0.23 -0.15 -0.02 -0.01 13 1 -0.01 -0.01 -0.08 -0.07 0.14 0.27 -0.28 -0.07 0.35 14 1 -0.04 0.08 -0.06 0.20 -0.15 -0.24 -0.09 0.05 -0.12 15 8 0.22 -0.08 -0.24 -0.07 -0.19 -0.29 0.27 0.11 0.07 16 8 0.05 -0.01 -0.03 -0.10 0.37 0.26 0.08 -0.16 0.13 17 16 0.14 0.01 -0.13 0.09 -0.02 0.04 0.16 0.04 0.01 18 1 -0.37 0.11 0.46 0.13 -0.09 -0.02 -0.11 0.03 -0.14 19 1 -0.02 0.07 0.03 -0.05 -0.22 -0.02 -0.04 0.03 -0.17 4 5 6 A A A Frequencies -- 113.9741 191.0557 230.3776 Red. masses -- 4.6750 10.5993 4.9305 Frc consts -- 0.0358 0.2280 0.1542 IR Inten -- 7.6451 0.5770 12.7382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.11 0.08 -0.06 0.10 0.05 -0.01 -0.14 2 6 -0.18 -0.06 0.18 0.08 -0.03 0.11 0.01 -0.03 -0.05 3 6 -0.07 -0.10 0.06 0.09 0.00 0.01 -0.05 -0.04 0.12 4 6 0.04 -0.08 -0.03 0.09 0.01 0.02 0.02 -0.03 0.01 5 6 0.13 0.00 -0.18 0.10 -0.02 -0.05 -0.02 -0.03 0.13 6 6 0.06 0.05 -0.12 0.12 -0.05 -0.04 -0.01 -0.01 0.08 7 1 -0.12 -0.17 0.01 0.14 0.01 -0.20 -0.10 -0.06 0.25 8 1 -0.20 0.05 0.21 0.06 -0.07 0.18 0.11 0.02 -0.31 9 1 -0.30 -0.08 0.33 0.08 -0.03 0.20 0.03 -0.02 -0.13 10 6 -0.10 -0.16 0.03 0.12 0.01 -0.14 -0.14 -0.07 0.26 11 6 0.07 -0.13 0.04 0.01 0.04 0.13 0.15 -0.05 -0.30 12 1 0.25 0.01 -0.32 0.10 -0.03 -0.12 -0.05 -0.03 0.22 13 1 0.12 0.11 -0.23 0.15 -0.06 -0.11 -0.03 0.00 0.15 14 1 -0.02 -0.17 0.16 0.08 0.03 0.01 0.16 0.01 -0.29 15 8 -0.01 0.09 0.07 0.14 0.16 -0.22 0.07 0.15 0.02 16 8 0.02 0.09 -0.02 -0.46 -0.19 0.35 -0.07 -0.08 0.03 17 16 0.06 0.10 -0.06 -0.13 0.06 -0.12 -0.02 0.07 -0.05 18 1 0.15 -0.12 0.00 -0.06 0.05 0.22 0.20 -0.07 -0.46 19 1 0.03 -0.15 -0.08 0.21 -0.01 -0.20 -0.06 0.00 0.15 7 8 9 A A A Frequencies -- 290.2378 357.4565 387.8851 Red. masses -- 4.3588 10.4299 2.6056 Frc consts -- 0.2163 0.7852 0.2310 IR Inten -- 3.6625 48.3391 2.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.13 0.07 -0.01 0.01 -0.02 0.00 -0.02 2 6 -0.11 0.01 0.22 0.10 0.08 -0.01 -0.02 -0.03 0.00 3 6 -0.07 0.01 0.13 0.05 0.10 0.03 -0.05 0.01 -0.02 4 6 -0.11 0.00 0.18 -0.02 0.10 -0.02 -0.05 -0.02 -0.03 5 6 -0.12 -0.01 0.19 -0.04 0.04 -0.05 -0.04 0.03 -0.01 6 6 0.02 0.01 -0.18 -0.03 -0.02 0.05 -0.03 0.00 0.00 7 1 0.07 0.04 -0.28 -0.23 -0.07 0.17 0.20 0.27 0.33 8 1 0.11 0.01 -0.30 0.13 -0.05 -0.02 -0.02 0.01 -0.04 9 1 -0.15 0.00 0.32 0.18 0.09 -0.06 -0.02 -0.03 0.00 10 6 0.08 0.04 -0.20 -0.04 -0.04 0.03 0.03 0.25 0.05 11 6 -0.01 0.00 -0.09 -0.03 0.10 -0.01 0.10 -0.21 0.07 12 1 -0.17 -0.01 0.30 -0.08 0.03 -0.08 -0.05 0.03 0.02 13 1 0.11 0.02 -0.38 -0.08 -0.09 0.11 -0.04 -0.02 0.01 14 1 0.04 0.03 -0.16 -0.15 0.12 0.21 0.01 -0.44 0.11 15 8 0.03 -0.02 -0.03 -0.36 -0.18 0.31 0.00 0.00 -0.02 16 8 0.03 0.00 0.03 -0.13 -0.07 0.21 -0.02 0.00 0.02 17 16 0.07 -0.02 -0.02 0.22 -0.01 -0.26 0.03 -0.01 -0.04 18 1 0.01 -0.02 -0.21 0.09 0.08 -0.24 0.33 -0.16 0.22 19 1 0.12 -0.04 -0.18 0.25 0.02 -0.27 -0.08 0.49 -0.03 10 11 12 A A A Frequencies -- 418.9830 473.0909 488.1962 Red. masses -- 2.5534 3.1778 7.3916 Frc consts -- 0.2641 0.4190 1.0380 IR Inten -- 2.2405 3.6709 19.0952 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.01 -0.03 0.04 0.11 0.06 0.07 -0.09 2 6 0.06 0.05 0.03 0.09 0.06 -0.14 0.01 0.04 0.06 3 6 -0.04 0.15 0.01 -0.03 -0.01 0.18 0.00 -0.04 0.16 4 6 -0.03 0.15 0.00 -0.14 -0.04 0.22 -0.03 -0.05 -0.05 5 6 -0.09 0.02 -0.04 0.00 0.01 -0.14 0.00 0.01 -0.11 6 6 -0.01 -0.10 -0.01 -0.07 0.03 0.01 -0.12 0.04 0.12 7 1 -0.36 -0.11 -0.27 0.09 0.01 -0.22 0.03 -0.04 0.11 8 1 0.08 -0.15 0.02 0.03 0.00 0.06 0.20 0.06 -0.35 9 1 0.20 0.08 0.08 0.19 0.08 -0.49 0.01 0.04 -0.13 10 6 -0.12 -0.08 -0.05 0.07 0.00 -0.01 0.10 -0.02 -0.03 11 6 0.15 -0.04 0.05 -0.03 -0.08 -0.04 -0.09 -0.02 0.02 12 1 -0.22 0.00 -0.09 0.21 0.04 -0.49 0.09 0.02 -0.14 13 1 -0.04 -0.17 -0.01 0.00 0.01 -0.19 -0.18 0.00 0.25 14 1 0.06 -0.34 0.07 -0.05 -0.08 0.00 -0.22 0.03 0.26 15 8 0.05 0.01 -0.01 -0.01 0.00 -0.07 0.29 0.04 0.21 16 8 0.01 0.04 -0.02 0.02 -0.04 0.01 -0.15 0.30 -0.05 17 16 -0.02 -0.02 0.01 0.02 0.02 0.01 -0.06 -0.19 -0.09 18 1 0.44 0.02 0.16 0.11 -0.10 -0.28 -0.01 -0.05 -0.23 19 1 0.03 -0.36 0.03 0.07 -0.14 0.09 0.25 0.03 -0.19 13 14 15 A A A Frequencies -- 505.9479 518.0654 596.8501 Red. masses -- 4.0802 3.8536 6.2916 Frc consts -- 0.6154 0.6094 1.3205 IR Inten -- 7.3133 3.7626 2.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.14 0.07 0.11 0.14 -0.26 -0.03 -0.10 2 6 0.00 -0.05 -0.16 0.12 0.07 0.01 -0.11 0.28 -0.04 3 6 -0.04 0.02 -0.12 0.18 0.00 -0.11 0.15 0.05 0.04 4 6 0.00 0.03 0.20 -0.09 -0.05 -0.07 0.16 0.00 0.04 5 6 0.04 -0.03 0.11 -0.16 0.06 0.08 -0.02 -0.30 0.00 6 6 0.14 -0.04 -0.12 -0.04 0.08 -0.18 -0.24 -0.07 -0.13 7 1 0.01 0.10 0.11 -0.03 -0.12 0.05 0.19 -0.03 0.14 8 1 -0.27 -0.05 0.38 0.01 0.00 0.47 -0.12 -0.25 0.02 9 1 0.07 -0.04 -0.14 -0.07 0.04 0.18 -0.14 0.28 0.01 10 6 -0.09 0.08 0.00 0.08 -0.10 0.12 0.17 -0.03 0.11 11 6 0.07 0.08 -0.04 -0.07 -0.13 -0.07 0.15 0.08 0.08 12 1 0.03 -0.04 -0.03 -0.12 0.07 0.26 -0.05 -0.31 0.06 13 1 0.28 0.04 -0.38 -0.05 -0.04 -0.29 -0.17 0.20 -0.07 14 1 0.21 0.22 -0.21 0.00 -0.29 -0.27 0.14 0.06 0.11 15 8 0.08 0.01 0.12 0.02 0.02 0.05 0.00 0.01 -0.01 16 8 -0.06 0.11 -0.01 -0.03 0.02 0.00 -0.01 -0.01 0.01 17 16 -0.01 -0.07 -0.05 -0.02 -0.01 -0.01 0.00 0.00 -0.01 18 1 -0.05 0.05 -0.13 -0.04 -0.08 0.19 0.17 0.09 0.10 19 1 -0.20 0.22 -0.01 0.07 -0.21 0.21 0.14 0.00 0.12 16 17 18 A A A Frequencies -- 701.3169 759.4380 765.5624 Red. masses -- 1.1082 3.5013 3.3176 Frc consts -- 0.3212 1.1898 1.1456 IR Inten -- 12.7407 3.1079 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.09 -0.04 0.10 -0.01 0.01 0.12 2 6 0.02 -0.01 -0.04 -0.03 -0.14 -0.08 0.05 0.16 0.00 3 6 0.00 -0.01 0.01 -0.06 -0.11 0.21 -0.09 0.09 0.12 4 6 -0.01 0.00 0.00 0.07 0.10 -0.19 0.07 -0.11 -0.18 5 6 0.00 0.01 0.01 -0.12 0.12 0.05 0.07 -0.13 0.12 6 6 0.03 0.00 -0.05 0.01 0.02 -0.10 0.08 -0.01 -0.05 7 1 0.00 -0.01 0.04 0.26 -0.03 0.01 -0.34 0.04 0.01 8 1 -0.10 -0.01 0.22 -0.07 0.06 -0.15 0.16 -0.04 -0.13 9 1 -0.06 -0.02 0.11 0.10 -0.13 -0.57 0.33 0.22 -0.39 10 6 0.00 -0.01 0.00 0.11 -0.05 0.01 -0.11 0.07 -0.06 11 6 -0.01 0.01 0.03 0.07 0.10 0.02 -0.09 -0.09 -0.02 12 1 -0.13 -0.01 0.32 -0.25 0.10 0.13 0.14 -0.13 0.22 13 1 -0.07 -0.01 0.19 0.02 -0.06 -0.21 0.18 0.11 -0.17 14 1 -0.29 0.09 0.54 0.03 -0.04 0.03 -0.18 -0.03 0.15 15 8 0.01 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.26 -0.06 -0.55 0.14 0.16 0.26 -0.26 -0.11 0.07 19 1 0.03 0.03 -0.05 0.22 0.01 -0.12 0.03 -0.01 -0.13 19 20 21 A A A Frequencies -- 767.2642 836.5757 875.1862 Red. masses -- 1.3453 1.3063 1.4953 Frc consts -- 0.4666 0.5386 0.6748 IR Inten -- 16.2423 4.1546 0.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.03 -0.02 -0.02 0.05 0.02 -0.06 2 6 -0.01 -0.01 0.05 -0.02 -0.01 0.00 0.05 0.00 -0.10 3 6 0.05 -0.01 -0.10 0.01 0.01 -0.03 -0.04 -0.01 0.09 4 6 -0.01 0.01 0.01 0.00 0.00 -0.06 0.03 0.00 -0.05 5 6 -0.04 0.01 0.05 -0.01 0.01 0.07 -0.03 -0.02 0.07 6 6 -0.04 0.00 0.03 0.02 -0.01 0.06 -0.04 0.00 0.04 7 1 -0.13 -0.09 0.47 0.14 0.07 -0.49 -0.04 -0.01 0.13 8 1 0.17 0.02 -0.33 -0.02 0.03 -0.15 -0.14 -0.03 0.43 9 1 0.10 0.01 -0.23 -0.05 -0.02 0.09 -0.24 -0.05 0.53 10 6 0.00 -0.06 -0.02 0.03 0.04 0.07 -0.02 -0.01 -0.04 11 6 0.01 0.01 0.01 -0.02 0.01 0.01 0.01 0.01 0.00 12 1 0.11 0.02 -0.30 0.13 0.02 -0.27 0.19 0.00 -0.40 13 1 0.14 0.00 -0.41 0.21 0.05 -0.36 0.08 0.01 -0.27 14 1 -0.11 0.03 0.23 -0.18 -0.03 0.25 -0.02 0.00 0.04 15 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.01 18 1 0.14 -0.01 -0.20 0.09 0.00 -0.14 -0.02 0.02 0.09 19 1 0.08 0.19 -0.26 -0.14 -0.26 0.44 0.15 0.11 -0.27 22 23 24 A A A Frequencies -- 882.7108 934.0576 962.0736 Red. masses -- 3.2202 1.5450 1.2827 Frc consts -- 1.4783 0.7942 0.6995 IR Inten -- 6.0558 130.2995 19.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.13 -0.10 0.02 0.03 -0.01 0.00 -0.01 -0.01 2 6 -0.07 0.09 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.01 3 6 0.06 0.07 0.03 -0.04 -0.01 0.01 -0.02 -0.01 0.04 4 6 -0.10 0.04 0.00 -0.02 -0.01 0.03 0.02 -0.01 -0.05 5 6 0.05 0.10 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 6 6 0.21 -0.06 0.08 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 7 1 -0.21 -0.12 0.41 -0.30 -0.07 0.37 -0.28 -0.06 0.35 8 1 -0.33 -0.01 0.02 -0.06 0.04 0.13 -0.02 -0.01 0.04 9 1 0.01 0.10 0.10 0.02 -0.02 -0.07 0.00 0.01 0.06 10 6 0.14 -0.05 0.03 0.05 0.00 -0.04 0.05 0.01 -0.06 11 6 -0.12 -0.05 -0.07 0.05 0.03 -0.05 -0.03 0.00 0.10 12 1 -0.05 0.08 -0.08 0.03 0.01 -0.10 -0.06 0.01 0.08 13 1 0.23 0.10 0.20 -0.08 -0.06 0.12 0.06 -0.01 -0.16 14 1 -0.19 -0.32 -0.09 -0.17 0.10 0.36 0.29 0.04 -0.42 15 8 0.00 0.02 -0.01 -0.04 0.11 -0.04 0.00 -0.01 0.01 16 8 0.01 0.00 0.00 0.03 0.01 0.03 -0.01 0.00 0.00 17 16 0.00 0.00 0.01 0.02 -0.05 -0.02 0.00 0.01 -0.01 18 1 0.03 0.00 0.15 -0.21 0.07 0.36 0.15 -0.07 -0.44 19 1 0.37 -0.09 -0.13 -0.34 -0.15 0.41 -0.32 -0.11 0.36 25 26 27 A A A Frequencies -- 974.0470 987.1561 996.8122 Red. masses -- 1.3576 1.7179 1.7307 Frc consts -- 0.7589 0.9863 1.0132 IR Inten -- 6.4525 2.0005 0.9154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.04 -0.10 -0.03 0.01 0.01 0.01 2 6 0.03 0.01 -0.07 0.01 0.00 0.00 -0.01 0.17 0.01 3 6 -0.01 0.00 0.01 0.02 0.04 0.00 -0.03 -0.06 0.01 4 6 -0.01 0.00 0.02 0.05 -0.06 0.00 0.00 0.00 -0.02 5 6 0.04 0.01 -0.10 -0.05 0.14 0.00 -0.04 0.07 0.00 6 6 -0.02 -0.01 0.07 -0.04 0.03 -0.01 0.08 -0.08 0.02 7 1 -0.01 -0.01 0.05 -0.13 0.01 -0.12 0.63 0.00 0.02 8 1 0.14 0.03 -0.34 -0.01 -0.16 0.00 0.08 -0.07 0.02 9 1 -0.19 -0.03 0.39 0.15 0.03 0.06 -0.01 0.17 0.04 10 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 -0.10 -0.03 11 6 0.02 0.00 -0.03 0.07 -0.10 0.04 0.02 -0.03 0.00 12 1 -0.26 -0.02 0.54 0.01 0.15 -0.04 -0.16 0.05 -0.15 13 1 0.19 0.01 -0.44 -0.06 -0.03 -0.03 0.02 -0.23 0.03 14 1 -0.05 0.03 0.09 0.21 0.55 0.11 0.02 0.13 0.07 15 8 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 16 8 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 17 16 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.11 0.01 0.16 -0.55 -0.23 -0.17 -0.13 -0.05 -0.01 19 1 0.01 0.02 -0.03 0.23 -0.08 -0.09 -0.48 0.33 0.05 28 29 30 A A A Frequencies -- 1000.7892 1019.9013 1057.2875 Red. masses -- 1.3009 3.7433 1.7806 Frc consts -- 0.7677 2.2942 1.1728 IR Inten -- 0.9689 44.7809 1.9626 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.10 0.02 0.05 0.00 0.04 0.15 0.02 2 6 -0.03 0.00 0.07 -0.01 0.01 0.01 -0.07 0.02 -0.03 3 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 5 6 0.02 0.00 -0.05 0.00 -0.03 0.01 -0.05 -0.05 -0.02 6 6 -0.03 0.00 0.08 0.03 -0.04 0.01 0.09 -0.12 0.03 7 1 0.07 0.01 -0.04 0.23 0.04 -0.26 -0.28 0.00 -0.04 8 1 -0.24 -0.04 0.58 -0.04 0.09 0.06 -0.13 0.36 -0.01 9 1 0.20 0.04 -0.42 -0.04 0.01 -0.11 -0.38 -0.04 -0.20 10 6 -0.01 -0.01 0.01 -0.04 -0.02 0.06 0.03 0.05 0.03 11 6 0.01 0.00 -0.01 -0.05 0.02 0.10 0.05 -0.03 0.02 12 1 -0.14 -0.01 0.30 -0.02 -0.04 -0.05 -0.35 -0.11 -0.17 13 1 0.19 0.03 -0.44 0.01 -0.07 0.02 0.02 -0.38 -0.01 14 1 -0.04 0.00 0.06 0.26 -0.08 -0.46 0.10 0.21 0.04 15 8 0.00 -0.01 0.00 -0.12 0.25 -0.06 0.02 -0.03 0.01 16 8 0.00 0.00 0.00 0.15 0.02 0.11 -0.02 0.00 -0.01 17 16 0.00 0.00 0.00 -0.01 -0.14 -0.03 0.00 0.02 0.00 18 1 -0.03 0.00 0.05 0.25 0.00 -0.32 -0.20 -0.08 -0.06 19 1 0.01 0.03 -0.03 0.32 0.09 -0.33 0.28 -0.16 -0.03 31 32 33 A A A Frequencies -- 1187.7192 1202.5560 1216.6148 Red. masses -- 1.3720 1.0999 12.8360 Frc consts -- 1.1403 0.9371 11.1940 IR Inten -- 1.3274 4.2367 242.4300 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.07 -0.02 0.02 -0.01 0.00 0.01 0.00 0.01 3 6 0.00 -0.06 -0.01 -0.01 0.04 0.00 0.02 0.00 0.01 4 6 0.03 -0.06 0.02 0.01 -0.03 0.00 0.03 -0.01 0.02 5 6 0.03 0.09 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.04 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.00 7 1 -0.20 0.03 -0.06 0.09 -0.01 0.02 -0.06 -0.01 0.11 8 1 0.26 -0.34 0.09 -0.38 0.45 -0.13 -0.21 0.26 -0.08 9 1 -0.34 0.02 -0.15 0.40 0.06 0.18 0.23 0.04 0.11 10 6 -0.01 0.05 0.01 0.00 -0.02 0.00 0.01 0.00 -0.03 11 6 -0.02 0.05 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.04 12 1 0.40 0.16 0.19 0.34 0.07 0.16 0.07 0.01 0.03 13 1 -0.16 -0.51 -0.10 -0.16 -0.49 -0.10 -0.07 -0.22 -0.05 14 1 -0.05 -0.11 -0.02 0.00 -0.02 -0.02 -0.12 -0.05 0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.24 0.07 16 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.49 0.04 0.37 17 16 0.00 0.00 0.00 0.01 0.00 0.01 -0.31 0.10 -0.22 18 1 0.19 0.10 0.07 0.04 0.02 0.01 -0.05 0.00 0.07 19 1 0.10 -0.06 -0.01 0.00 0.03 -0.03 -0.19 -0.03 0.16 34 35 36 A A A Frequencies -- 1290.5407 1313.9103 1373.3506 Red. masses -- 1.8470 2.5213 1.6366 Frc consts -- 1.8124 2.5645 1.8186 IR Inten -- 2.8662 29.7864 10.2803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.01 -0.07 0.00 0.01 0.03 0.01 2 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 -0.08 -0.05 -0.04 3 6 -0.03 0.14 0.01 0.22 0.12 0.11 -0.08 0.08 -0.03 4 6 -0.11 0.14 -0.05 0.15 0.00 0.05 0.11 0.05 0.04 5 6 0.05 -0.06 0.02 -0.05 0.02 -0.02 0.07 -0.01 0.03 6 6 -0.01 -0.03 -0.01 0.00 0.04 0.00 -0.02 0.07 0.00 7 1 0.30 -0.04 0.12 -0.07 0.02 -0.11 0.25 0.00 0.17 8 1 0.09 -0.08 0.03 -0.24 0.23 -0.08 0.25 -0.27 0.08 9 1 -0.45 -0.13 -0.21 -0.48 -0.15 -0.23 0.22 0.01 0.09 10 6 0.04 -0.07 0.00 -0.09 0.00 -0.06 0.04 -0.02 0.01 11 6 0.03 -0.06 0.02 -0.07 -0.05 -0.03 -0.05 -0.03 -0.02 12 1 0.59 0.04 0.26 -0.11 0.01 -0.06 -0.35 -0.09 -0.16 13 1 -0.01 -0.02 -0.01 -0.06 -0.14 -0.04 -0.17 -0.42 -0.10 14 1 0.09 0.16 0.01 -0.15 -0.24 -0.01 -0.14 -0.34 -0.04 15 8 0.01 -0.01 0.00 -0.02 0.03 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 16 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.25 -0.12 -0.08 -0.08 -0.07 -0.05 -0.25 -0.10 -0.15 19 1 -0.06 0.02 0.04 -0.44 0.31 0.00 0.13 -0.18 0.07 37 38 39 A A A Frequencies -- 1441.5124 1477.1810 1509.7398 Red. masses -- 3.7257 1.5436 1.9624 Frc consts -- 4.5613 1.9845 2.6353 IR Inten -- 9.0679 8.7797 16.8328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.04 0.04 -0.05 0.01 -0.04 -0.08 -0.02 2 6 0.14 0.02 0.06 0.06 0.05 0.03 0.15 0.02 0.06 3 6 0.08 -0.25 0.01 -0.08 -0.03 -0.05 -0.06 0.05 -0.02 4 6 -0.03 0.29 -0.01 0.10 0.01 0.04 -0.07 -0.07 -0.03 5 6 0.16 0.01 0.07 -0.04 0.05 -0.01 0.15 0.02 0.06 6 6 -0.08 -0.06 -0.03 -0.04 -0.07 -0.02 -0.05 0.07 -0.02 7 1 -0.42 0.01 -0.23 0.25 0.05 0.22 0.15 0.00 0.08 8 1 -0.07 -0.03 -0.03 -0.23 0.29 -0.08 -0.22 0.13 -0.08 9 1 0.03 -0.01 0.01 -0.26 0.00 -0.11 -0.48 -0.09 -0.22 10 6 -0.03 0.05 0.00 -0.02 0.03 -0.01 0.00 -0.02 0.00 11 6 -0.01 -0.07 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 12 1 -0.05 -0.02 -0.02 0.15 0.09 0.06 -0.48 -0.10 -0.20 13 1 -0.12 -0.20 -0.07 0.07 0.33 0.05 -0.17 -0.26 -0.09 14 1 -0.07 -0.24 -0.01 -0.12 -0.41 -0.02 0.06 0.22 0.00 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.49 -0.20 -0.22 -0.27 -0.06 -0.17 0.23 0.07 0.11 19 1 -0.10 0.19 -0.08 0.23 -0.34 0.06 0.07 -0.09 0.00 40 41 42 A A A Frequencies -- 1563.0726 1566.5554 1599.1825 Red. masses -- 1.9055 4.4491 2.1979 Frc consts -- 2.7430 6.4330 3.3118 IR Inten -- 41.6837 9.8985 0.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.21 0.27 -0.07 -0.05 0.01 -0.02 2 6 -0.03 0.02 -0.01 0.12 -0.15 0.04 0.03 -0.01 0.01 3 6 0.13 -0.09 0.04 0.10 0.12 0.05 0.05 0.02 0.02 4 6 -0.05 0.06 -0.02 0.03 -0.11 0.01 -0.14 -0.12 -0.05 5 6 -0.03 -0.06 -0.01 0.06 0.14 0.03 -0.02 -0.03 -0.01 6 6 0.04 0.09 0.02 -0.04 -0.27 -0.03 0.06 0.07 0.03 7 1 0.42 0.14 0.40 0.35 0.08 0.24 0.03 0.01 0.00 8 1 -0.01 -0.02 -0.01 0.31 -0.39 0.10 0.05 -0.13 0.01 9 1 0.07 0.04 0.04 0.05 -0.18 0.00 -0.03 -0.03 -0.01 10 6 -0.14 0.08 -0.07 -0.11 0.01 -0.05 -0.03 0.00 -0.01 11 6 0.00 -0.03 0.00 -0.03 0.00 -0.01 0.15 0.15 0.06 12 1 0.04 -0.05 0.01 -0.04 0.14 -0.01 -0.03 -0.04 -0.01 13 1 -0.03 -0.18 -0.02 0.11 0.24 0.06 0.00 -0.16 -0.01 14 1 0.06 0.24 0.03 0.00 0.07 -0.02 -0.02 -0.65 0.00 15 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.01 0.06 0.15 0.04 0.07 -0.57 -0.02 -0.30 19 1 0.21 -0.61 0.14 0.05 -0.27 0.02 -0.04 0.04 -0.04 43 44 45 A A A Frequencies -- 1683.4769 3171.5272 3186.6434 Red. masses -- 5.2669 1.0583 1.0854 Frc consts -- 8.7946 6.2720 6.4938 IR Inten -- 25.6202 0.5797 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.08 0.09 0.00 0.00 0.00 0.03 0.03 0.02 2 6 -0.26 0.02 -0.11 0.00 0.01 0.00 0.01 -0.05 0.00 3 6 0.14 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.15 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.26 0.14 0.11 0.00 0.00 0.00 0.01 -0.03 0.00 6 6 -0.20 -0.17 -0.09 0.00 0.00 0.00 -0.03 0.01 -0.01 7 1 0.07 0.03 0.05 -0.11 0.78 0.03 -0.01 0.06 0.00 8 1 -0.10 0.37 -0.01 0.02 0.02 0.01 -0.42 -0.38 -0.20 9 1 0.29 0.15 0.13 0.02 -0.09 0.00 -0.10 0.58 0.00 10 6 -0.04 0.01 -0.02 0.04 -0.04 0.03 0.00 0.00 0.00 11 6 0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.37 0.05 -0.15 0.00 0.00 0.00 -0.06 0.37 -0.01 13 1 -0.06 0.38 0.00 -0.01 0.00 0.00 0.33 -0.12 0.13 14 1 0.03 -0.10 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.01 -0.05 -0.01 0.04 -0.01 0.01 -0.04 0.01 19 1 -0.03 -0.05 0.01 -0.34 -0.31 -0.40 -0.03 -0.03 -0.04 46 47 48 A A A Frequencies -- 3192.1922 3200.8320 3203.8771 Red. masses -- 1.0868 1.0632 1.0934 Frc consts -- 6.5252 6.4178 6.6129 IR Inten -- 0.2966 1.5048 25.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.02 2 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 6 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 7 1 0.00 -0.02 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 8 1 0.16 0.15 0.08 0.04 0.04 0.02 0.41 0.37 0.20 9 1 0.08 -0.46 0.00 -0.03 0.16 0.00 -0.11 0.57 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.03 0.06 0.01 -0.01 -0.01 0.00 12 1 -0.13 0.73 -0.02 0.02 -0.08 0.00 -0.07 0.39 -0.01 13 1 0.30 -0.12 0.12 -0.18 0.07 -0.07 -0.31 0.11 -0.12 14 1 -0.09 0.03 -0.05 -0.42 0.13 -0.25 0.08 -0.03 0.05 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.17 0.03 0.13 -0.79 0.14 -0.02 0.15 -0.03 19 1 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 49 50 51 A A A Frequencies -- 3215.6268 3254.2577 3294.9591 Red. masses -- 1.0973 1.1143 1.1147 Frc consts -- 6.6853 6.9530 7.1302 IR Inten -- 21.7330 3.1363 1.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.09 0.59 0.01 0.00 0.02 0.00 8 1 0.33 0.31 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.23 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.08 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 -0.04 12 1 0.06 -0.36 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.66 -0.25 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.01 -0.02 -0.02 0.01 -0.02 0.71 -0.20 0.43 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.07 -0.50 0.09 19 1 -0.01 -0.01 -0.01 0.45 0.38 0.53 0.03 0.02 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 855.123792823.483003219.39563 X 0.99989 0.00028 0.01505 Y -0.00046 0.99993 0.01152 Z -0.01504 -0.01152 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10129 0.03068 0.02690 Rotational constants (GHZ): 2.11050 0.63919 0.56058 1 imaginary frequencies ignored. Zero-point vibrational energy 373229.7 (Joules/Mol) 89.20405 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.34 133.04 163.98 274.89 331.46 (Kelvin) 417.59 514.30 558.08 602.82 680.67 702.40 727.95 745.38 858.73 1009.04 1092.66 1101.47 1103.92 1203.64 1259.20 1270.02 1343.90 1384.21 1401.43 1420.30 1434.19 1439.91 1467.41 1521.20 1708.86 1730.21 1750.44 1856.80 1890.42 1975.94 2074.01 2125.33 2172.18 2248.91 2253.92 2300.86 2422.14 4563.11 4584.86 4592.85 4605.28 4609.66 4626.56 4682.15 4740.71 Zero-point correction= 0.142156 (Hartree/Particle) Thermal correction to Energy= 0.151782 Thermal correction to Enthalpy= 0.152726 Thermal correction to Gibbs Free Energy= 0.106653 Sum of electronic and zero-point Energies= -858.056317 Sum of electronic and thermal Energies= -858.046691 Sum of electronic and thermal Enthalpies= -858.045746 Sum of electronic and thermal Free Energies= -858.091820 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.245 36.914 96.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.431 Vibrational 93.467 30.952 25.274 Vibration 1 0.598 1.969 4.180 Vibration 2 0.602 1.955 3.607 Vibration 3 0.607 1.938 3.200 Vibration 4 0.634 1.852 2.218 Vibration 5 0.652 1.795 1.876 Vibration 6 0.686 1.692 1.473 Vibration 7 0.733 1.560 1.133 Vibration 8 0.756 1.496 1.008 Vibration 9 0.782 1.429 0.895 Vibration 10 0.830 1.310 0.729 Vibration 11 0.844 1.276 0.688 Vibration 12 0.861 1.237 0.643 Vibration 13 0.873 1.210 0.614 Vibration 14 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.877530D-49 -49.056738 -112.957314 Total V=0 0.213896D+17 16.330203 37.601682 Vib (Bot) 0.102709D-62 -62.988393 -145.036135 Vib (Bot) 1 0.298753D+01 0.475313 1.094448 Vib (Bot) 2 0.222257D+01 0.346855 0.798663 Vib (Bot) 3 0.179546D+01 0.254176 0.585261 Vib (Bot) 4 0.104715D+01 0.020008 0.046069 Vib (Bot) 5 0.854796D+00 -0.068138 -0.156893 Vib (Bot) 6 0.658800D+00 -0.181247 -0.417336 Vib (Bot) 7 0.513630D+00 -0.289350 -0.666253 Vib (Bot) 8 0.463545D+00 -0.333908 -0.768851 Vib (Bot) 9 0.419410D+00 -0.377361 -0.868906 Vib (Bot) 10 0.355607D+00 -0.449030 -1.033929 Vib (Bot) 11 0.340164D+00 -0.468312 -1.078327 Vib (Bot) 12 0.323123D+00 -0.490632 -1.129722 Vib (Bot) 13 0.312123D+00 -0.505674 -1.164359 Vib (Bot) 14 0.250990D+00 -0.600344 -1.382343 Vib (V=0) 0.250350D+03 2.398548 5.522862 Vib (V=0) 1 0.352909D+01 0.547662 1.261039 Vib (V=0) 2 0.277811D+01 0.443750 1.021772 Vib (V=0) 3 0.236378D+01 0.373607 0.860262 Vib (V=0) 4 0.166040D+01 0.220211 0.507056 Vib (V=0) 5 0.149029D+01 0.173271 0.398971 Vib (V=0) 6 0.132705D+01 0.122888 0.282961 Vib (V=0) 7 0.121681D+01 0.085223 0.196232 Vib (V=0) 8 0.118182D+01 0.072550 0.167053 Vib (V=0) 9 0.115261D+01 0.061684 0.142032 Vib (V=0) 10 0.111356D+01 0.046714 0.107562 Vib (V=0) 11 0.110474D+01 0.043260 0.099611 Vib (V=0) 12 0.109532D+01 0.039542 0.091049 Vib (V=0) 13 0.108942D+01 0.037197 0.085649 Vib (V=0) 14 0.105946D+01 0.025085 0.057760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.998023D+06 5.999141 13.813532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000731 -0.000002335 0.000003598 2 6 -0.000001628 0.000000229 -0.000004272 3 6 0.000019175 -0.000001049 -0.000024806 4 6 -0.000003687 0.000007732 0.000013669 5 6 -0.000001299 -0.000000162 0.000000185 6 6 0.000001472 0.000000628 -0.000001944 7 1 0.000001107 -0.000000111 -0.000001448 8 1 0.000000506 0.000000047 -0.000001242 9 1 0.000001165 0.000000096 -0.000000823 10 6 -0.000009767 -0.000012057 0.000024001 11 6 0.000014962 -0.000006025 -0.000026307 12 1 -0.000000816 -0.000000121 0.000002071 13 1 -0.000001602 -0.000000567 0.000003431 14 1 -0.000010505 0.000009033 0.000009844 15 8 -0.000010190 -0.000002867 0.000001960 16 8 0.000002017 -0.000000691 -0.000002080 17 16 -0.000006979 0.000001092 0.000007631 18 1 0.000001746 0.000001694 0.000006592 19 1 0.000005056 0.000005435 -0.000010059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026307 RMS 0.000008182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035471 RMS 0.000006511 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 --- -0.01521 0.00761 0.01028 0.01349 0.01427 Eigenvalues --- 0.01647 0.01831 0.02081 0.02156 0.02279 Eigenvalues --- 0.02349 0.02624 0.02803 0.02826 0.03535 Eigenvalues --- 0.05511 0.08005 0.10780 0.10975 0.11362 Eigenvalues --- 0.11442 0.11902 0.12541 0.12718 0.13496 Eigenvalues --- 0.16517 0.18760 0.19060 0.20031 0.22173 Eigenvalues --- 0.25010 0.30030 0.34773 0.35405 0.36078 Eigenvalues --- 0.36122 0.36258 0.36345 0.36443 0.36746 Eigenvalues --- 0.36785 0.37016 0.38956 0.43539 0.46461 Eigenvalues --- 0.49596 0.51309 0.52866 0.54165 0.56640 Eigenvalues --- 0.79104 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.67550 0.37566 0.29872 -0.29148 -0.24756 R18 R7 D15 D17 R19 1 -0.20224 0.10606 -0.09959 -0.09624 0.09521 Angle between quadratic step and forces= 64.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020002 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 0.00000 0.00000 -0.00002 -0.00002 2.58618 R2 2.70098 0.00000 0.00000 0.00002 0.00002 2.70100 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.70781 0.00000 0.00000 0.00003 0.00003 2.70785 R5 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R6 2.75856 0.00001 0.00000 0.00004 0.00004 2.75860 R7 2.64526 0.00000 0.00000 -0.00007 -0.00007 2.64519 R8 2.72427 0.00000 0.00000 0.00001 0.00001 2.72428 R9 2.60511 -0.00001 0.00000 -0.00001 -0.00001 2.60510 R10 2.57700 0.00000 0.00000 -0.00001 -0.00001 2.57699 R11 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R12 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R13 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R14 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04913 R15 2.04268 -0.00001 0.00000 0.00000 0.00000 2.04267 R16 4.44249 -0.00002 0.00000 -0.00006 -0.00006 4.44243 R17 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R18 4.53081 0.00001 0.00000 0.00044 0.00044 4.53125 R19 2.84759 0.00000 0.00000 -0.00003 -0.00003 2.84756 R20 2.80221 0.00000 0.00000 -0.00001 -0.00001 2.80221 A1 2.11038 0.00000 0.00000 0.00000 0.00000 2.11037 A2 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A3 2.08132 0.00000 0.00000 0.00000 0.00000 2.08131 A4 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A5 2.09891 0.00000 0.00000 0.00001 0.00001 2.09891 A6 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06105 A7 2.05036 0.00000 0.00000 -0.00001 -0.00001 2.05035 A8 2.10018 0.00000 0.00000 -0.00002 -0.00002 2.10016 A9 2.12571 0.00001 0.00000 0.00005 0.00005 2.12577 A10 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 A11 2.11864 -0.00001 0.00000 0.00001 0.00001 2.11865 A12 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A13 2.12016 0.00000 0.00000 0.00001 0.00001 2.12017 A14 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05770 A15 2.10528 0.00000 0.00000 0.00000 0.00000 2.10528 A16 2.09155 0.00000 0.00000 0.00001 0.00001 2.09156 A17 2.08735 0.00000 0.00000 -0.00001 -0.00001 2.08734 A18 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A19 2.07142 0.00000 0.00000 0.00009 0.00009 2.07151 A20 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A21 1.99258 0.00000 0.00000 0.00011 0.00011 1.99269 A22 2.16082 0.00000 0.00000 0.00002 0.00002 2.16084 A23 1.62716 -0.00004 0.00000 -0.00009 -0.00009 1.62707 A24 2.09519 0.00001 0.00000 0.00001 0.00001 2.09520 A25 2.01745 -0.00001 0.00000 -0.00008 -0.00008 2.01737 A26 1.83720 0.00002 0.00000 0.00016 0.00016 1.83736 A27 1.96635 -0.00001 0.00000 0.00002 0.00002 1.96637 A28 1.64485 -0.00001 0.00000 0.00000 0.00000 1.64484 A29 2.02341 0.00000 0.00000 0.00002 0.00002 2.02342 D1 0.03703 0.00000 0.00000 0.00000 0.00000 0.03703 D2 -3.13643 0.00000 0.00000 -0.00004 -0.00004 -3.13647 D3 -3.10634 0.00000 0.00000 -0.00001 -0.00001 -3.10636 D4 0.00338 0.00000 0.00000 -0.00005 -0.00005 0.00333 D5 0.00883 0.00000 0.00000 0.00010 0.00010 0.00894 D6 3.13509 0.00000 0.00000 0.00015 0.00015 3.13523 D7 -3.13099 0.00000 0.00000 0.00011 0.00011 -3.13087 D8 -0.00473 0.00000 0.00000 0.00015 0.00015 -0.00458 D9 -0.05506 0.00000 0.00000 -0.00013 -0.00013 -0.05519 D10 -3.07267 0.00000 0.00000 -0.00036 -0.00036 -3.07303 D11 3.11774 0.00000 0.00000 -0.00009 -0.00009 3.11764 D12 0.10012 0.00000 0.00000 -0.00032 -0.00032 0.09981 D13 0.02943 0.00000 0.00000 0.00017 0.00017 0.02959 D14 -2.98552 0.00000 0.00000 0.00025 0.00025 -2.98526 D15 3.04511 0.00000 0.00000 0.00039 0.00039 3.04550 D16 0.03016 0.00001 0.00000 0.00048 0.00048 0.03064 D17 -0.08779 0.00000 0.00000 0.00011 0.00011 -0.08767 D18 -2.71600 -0.00001 0.00000 -0.00051 -0.00051 -2.71650 D19 -3.09994 0.00000 0.00000 -0.00012 -0.00012 -3.10005 D20 0.55504 -0.00001 0.00000 -0.00074 -0.00074 0.55430 D21 0.01424 0.00000 0.00000 -0.00007 -0.00007 0.01417 D22 -3.13539 0.00000 0.00000 -0.00012 -0.00012 -3.13551 D23 3.03147 0.00000 0.00000 -0.00016 -0.00016 3.03132 D24 -0.11816 0.00000 0.00000 -0.00021 -0.00021 -0.11837 D25 -0.32024 -0.00001 0.00000 -0.00035 -0.00035 -0.32059 D26 1.06275 -0.00001 0.00000 -0.00011 -0.00011 1.06264 D27 2.97754 -0.00001 0.00000 0.00002 0.00002 2.97756 D28 2.94930 0.00000 0.00000 -0.00026 -0.00026 2.94903 D29 -1.95090 -0.00001 0.00000 -0.00002 -0.00002 -1.95092 D30 -0.03611 0.00000 0.00000 0.00011 0.00011 -0.03600 D31 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D32 3.12299 0.00000 0.00000 -0.00010 -0.00010 3.12289 D33 3.11576 0.00000 0.00000 -0.00001 -0.00001 3.11575 D34 -0.01034 0.00000 0.00000 -0.00005 -0.00005 -0.01040 D35 -1.31652 0.00000 0.00000 -0.00017 -0.00017 -1.31669 D36 2.83111 0.00000 0.00000 -0.00019 -0.00019 2.83092 D37 -1.38406 0.00000 0.00000 0.00011 0.00011 -1.38395 D38 -1.04557 0.00000 0.00000 0.00005 0.00005 -1.04552 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.982569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4293 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4329 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4416 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3786 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3637 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0859 -DE/DX = 0.0 ! ! R13 R(7,10) 1.087 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0809 -DE/DX = 0.0 ! ! R16 R(11,15) 2.3509 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 2.3976 -DE/DX = 0.0 ! ! R19 R(15,17) 1.5069 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9158 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8335 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.2506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6268 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2584 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.0905 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4771 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3313 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.7945 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5866 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.389 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.6279 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4762 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.8984 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.6238 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8372 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.5963 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.5605 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.6838 -DE/DX = 0.0 ! ! A20 A(3,10,19) 120.8893 -DE/DX = 0.0 ! ! A21 A(7,10,19) 114.1663 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.806 -DE/DX = 0.0 ! ! A23 A(4,11,15) 93.2293 -DE/DX = 0.0 ! ! A24 A(4,11,18) 120.0454 -DE/DX = 0.0 ! ! A25 A(14,11,18) 115.5912 -DE/DX = 0.0 ! ! A26 A(15,11,18) 105.2637 -DE/DX = 0.0 ! ! A27 A(11,15,17) 112.6635 -DE/DX = 0.0 ! ! A28 A(14,15,17) 94.2428 -DE/DX = 0.0 ! ! A29 A(15,17,16) 115.9327 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.1217 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7043 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.9804 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1936 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.5061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6273 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.3923 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.1547 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.0511 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7367 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.6861 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.0575 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.4718 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.7282 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.0299 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -155.6151 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -177.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 31.8016 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.8161 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.6445 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 173.6907 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.7699 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -18.3483 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 60.891 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 170.6002 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 168.9823 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -111.7784 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -2.0692 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.9532 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9343 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 178.5199 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.5927 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -75.4309 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) 162.2105 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -79.3006 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -59.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|25 -Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,-4.860738843,-0.5988643512,0.0 278155955|C,-3.6673007031,-1.0381995824,0.5334322059|C,-2.6847567045,- 0.1265883392,1.0402004645|C,-2.9720277733,1.3006952427,0.9341064838|C, -4.2316805787,1.7103650446,0.3651506629|C,-5.1538139216,0.7976288898,- 0.0546461879|H,-1.2681170325,-1.6711418859,1.4975127711|H,-5.598501160 8,-1.3176246289,-0.3186321666|H,-3.4536964819,-2.1023512384,0.58674731 58|C,-1.4405309404,-0.598156218,1.474944632|C,-2.0150404669,2.24931073 61,1.2252239393|H,-4.4314659237,2.7756635574,0.286101072|H,-6.10514457 2,1.1226561238,-0.4652086558|H,-1.1248785247,2.0475796343,1.8043133672 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:16:50 2018.