Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 17-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=120,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 S -1.39797 0.37202 -0.78903 O -2.75912 0.48636 -0.3669 O -0.65254 -0.83873 -1.16815 C -0.57174 -0.37571 1.72985 C -0.20514 0.82188 1.13152 C 1.0518 0.9138 0.35972 C 1.55995 -0.37646 -0.17975 C 0.67976 -1.55408 0.05303 C -0.12137 -1.59866 1.18626 H -1.30568 -0.38762 2.53829 H -0.62273 1.7625 1.4958 H 0.88462 -2.45344 -0.53062 H -0.51505 -2.53904 1.55894 C 1.67647 2.08659 0.17616 H 2.59761 2.19402 -0.37597 H 1.31509 3.02145 0.57652 C 2.73066 -0.51399 -0.81677 H 3.08715 -1.45491 -1.21144 H 3.41747 0.30353 -0.98677 Add virtual bond connecting atoms C8 and O3 Dist= 3.67D+00. The following ModRedundant input section has been read: B 1 5 F B 3 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.3052 frozen, calculate D2E/DX2 analyt! ! R4 R(3,8) 1.9437 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4121 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.092 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4778 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.488 calculate D2E/DX2 analytically ! ! R11 R(6,14) 1.3414 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4885 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6213 calculate D2E/DX2 analytically ! ! A2 A(1,3,8) 119.2212 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 119.8058 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.4024 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 119.3364 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 120.2268 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 119.9022 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 116.4876 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 115.2062 calculate D2E/DX2 analytically ! ! A10 A(5,6,14) 121.4614 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 123.3317 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 115.3011 calculate D2E/DX2 analytically ! ! A13 A(6,7,17) 124.0397 calculate D2E/DX2 analytically ! ! A14 A(8,7,17) 120.6512 calculate D2E/DX2 analytically ! ! A15 A(3,8,7) 90.9112 calculate D2E/DX2 analytically ! ! A16 A(3,8,9) 97.4177 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 95.5055 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6168 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 117.2094 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 121.2131 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.0599 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 120.1634 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 121.1509 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.6749 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.4099 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.4457 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.517 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0372 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -106.3372 calculate D2E/DX2 analytically ! ! D2 D(1,3,8,7) -68.5675 calculate D2E/DX2 analytically ! ! D3 D(1,3,8,9) 51.4657 calculate D2E/DX2 analytically ! ! D4 D(1,3,8,12) 173.9838 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -26.8888 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 174.5954 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 160.9044 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) 2.3887 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.2316 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) -171.2694 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) 172.0586 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) 1.0207 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 23.6565 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,14) -156.0548 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) -177.1201 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,14) 3.1686 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) 4.1789 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,17) -174.7971 calculate D2E/DX2 analytically ! ! D19 D(14,6,7,8) -176.1159 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,17) 4.9081 calculate D2E/DX2 analytically ! ! D21 D(5,6,14,15) 179.6593 calculate D2E/DX2 analytically ! ! D22 D(5,6,14,16) 0.42 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -0.028 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) -179.2673 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,3) 68.4366 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) -30.6289 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,12) 165.102 calculate D2E/DX2 analytically ! ! D28 D(17,7,8,3) -112.5497 calculate D2E/DX2 analytically ! ! D29 D(17,7,8,9) 148.3848 calculate D2E/DX2 analytically ! ! D30 D(17,7,8,12) -15.8843 calculate D2E/DX2 analytically ! ! D31 D(6,7,17,18) -179.5254 calculate D2E/DX2 analytically ! ! D32 D(6,7,17,19) 0.6532 calculate D2E/DX2 analytically ! ! D33 D(8,7,17,18) 1.5507 calculate D2E/DX2 analytically ! ! D34 D(8,7,17,19) -178.2707 calculate D2E/DX2 analytically ! ! D35 D(3,8,9,4) -65.978 calculate D2E/DX2 analytically ! ! D36 D(3,8,9,13) 104.967 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 29.3269 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) -159.7281 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -167.0484 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) 3.8966 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397973 0.372018 -0.789032 2 8 0 -2.759122 0.486356 -0.366896 3 8 0 -0.652540 -0.838731 -1.168147 4 6 0 -0.571738 -0.375709 1.729854 5 6 0 -0.205135 0.821884 1.131518 6 6 0 1.051796 0.913800 0.359723 7 6 0 1.559954 -0.376464 -0.179751 8 6 0 0.679759 -1.554082 0.053027 9 6 0 -0.121365 -1.598663 1.186261 10 1 0 -1.305683 -0.387615 2.538291 11 1 0 -0.622725 1.762501 1.495795 12 1 0 0.884618 -2.453439 -0.530621 13 1 0 -0.515047 -2.539038 1.558944 14 6 0 1.676467 2.086587 0.176157 15 1 0 2.597610 2.194019 -0.375969 16 1 0 1.315089 3.021454 0.576515 17 6 0 2.730658 -0.513985 -0.816773 18 1 0 3.087149 -1.454914 -1.211443 19 1 0 3.417467 0.303533 -0.986766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429685 0.000000 3 O 1.471500 2.614488 0.000000 4 C 2.754369 3.150264 2.935869 0.000000 5 C 2.305158 2.980046 2.871632 1.388032 0.000000 6 C 2.759444 3.903047 2.882796 2.485147 1.477833 7 C 3.111395 4.408390 2.466931 2.861940 2.504197 8 C 2.955655 4.020650 1.943711 2.401366 2.755249 9 C 3.068403 3.703696 2.530391 1.412071 2.422615 10 H 3.414182 3.363989 3.790486 1.091965 2.157105 11 H 2.784760 3.108433 3.723424 2.151587 1.091714 12 H 3.641456 4.684660 2.318744 3.398188 3.831189 13 H 3.842759 4.230572 3.216671 2.170810 3.402137 14 C 3.650139 4.746588 3.973526 3.678492 2.460206 15 H 4.410781 5.622346 4.515373 4.591597 3.465639 16 H 4.030501 4.890393 4.670807 4.053520 2.730791 17 C 4.222720 5.598282 3.416863 4.172559 3.768191 18 H 4.861320 6.217771 3.790360 4.816987 4.638147 19 H 4.819985 6.210307 4.231149 4.873926 4.228364 6 7 8 9 10 6 C 0.000000 7 C 1.487964 0.000000 8 C 2.514541 1.488527 0.000000 9 C 2.893431 2.487286 1.388527 0.000000 10 H 3.463748 3.949652 3.388091 2.167310 0.000000 11 H 2.194305 3.485214 3.844186 3.412418 2.485202 12 H 3.486970 2.212016 1.091538 2.165716 4.299217 13 H 3.976835 3.464883 2.159974 1.085442 2.492558 14 C 1.341395 2.491358 3.776646 4.222982 4.538124 15 H 2.137696 2.778959 4.232074 4.921161 5.513025 16 H 2.135071 3.489662 4.649001 4.876543 4.726390 17 C 2.498257 1.339872 2.458565 3.650028 5.250188 18 H 3.496002 2.135361 2.721074 4.008018 5.873381 19 H 2.789598 2.136358 3.467989 4.567683 5.933958 11 12 13 14 15 11 H 0.000000 12 H 4.914529 0.000000 13 H 4.303350 2.516480 0.000000 14 C 2.670723 4.662445 5.302003 0.000000 15 H 3.749702 4.955515 5.986180 1.079300 0.000000 16 H 2.486998 5.602277 5.935793 1.079285 1.799093 17 C 4.666427 2.692811 4.503273 2.976609 2.746870 18 H 5.607501 2.512312 4.671850 4.056807 3.775232 19 H 4.961335 3.771510 5.479554 2.750046 2.149227 16 17 18 19 16 H 0.000000 17 C 4.055172 0.000000 18 H 5.135646 1.080832 0.000000 19 H 3.775041 1.081175 1.803254 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 16 0 -1.397973 0.372018 -0.789032 2 8 0 -2.759122 0.486356 -0.366896 3 8 0 -0.652540 -0.838731 -1.168147 4 6 0 -0.571738 -0.375709 1.729854 5 6 0 -0.205135 0.821884 1.131518 6 6 0 1.051796 0.913800 0.359723 7 6 0 1.559954 -0.376464 -0.179751 8 6 0 0.679759 -1.554082 0.053027 9 6 0 -0.121365 -1.598663 1.186261 10 1 0 -1.305683 -0.387615 2.538291 11 1 0 -0.622725 1.762501 1.495795 12 1 0 0.884618 -2.453439 -0.530621 13 1 0 -0.515047 -2.539038 1.558944 14 6 0 1.676467 2.086587 0.176157 15 1 0 2.597610 2.194019 -0.375969 16 1 0 1.315089 3.021454 0.576515 17 6 0 2.730658 -0.513985 -0.816773 18 1 0 3.087149 -1.454914 -1.211443 19 1 0 3.417467 0.303533 -0.986766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587285 0.9422307 0.8590283 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 724.8995382349 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= 6.11D-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) = -858.139995253 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0061 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=151239582. 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= 3.06D-01 2.21D-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= 5.34D-01 1.44D-01. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.27D-02 2.27D-02. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-04 1.33D-03. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.02D-07 5.76D-05. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 4.62D-10 2.88D-06. 11 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.22D-13 6.33D-08. 1 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 3.27D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 331 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 -- -89.01866 -19.17368 -19.14142 -10.24532 -10.22159 Alpha occ. eigenvalues -- -10.22005 -10.21792 -10.21711 -10.20195 -10.19830 Alpha occ. eigenvalues -- -10.19274 -8.05962 -6.02430 -6.02182 -6.01792 Alpha occ. eigenvalues -- -1.10051 -1.01872 -0.87799 -0.80037 -0.79071 Alpha occ. eigenvalues -- -0.71601 -0.67049 -0.61465 -0.60335 -0.57347 Alpha occ. eigenvalues -- -0.52387 -0.49716 -0.49018 -0.48411 -0.45465 Alpha occ. eigenvalues -- -0.45259 -0.44067 -0.43441 -0.41665 -0.40247 Alpha occ. eigenvalues -- -0.36968 -0.36943 -0.35480 -0.34171 -0.32894 Alpha occ. eigenvalues -- -0.29906 -0.27216 -0.25164 -0.20830 Alpha virt. eigenvalues -- -0.07323 -0.04570 -0.00337 0.03303 0.08455 Alpha virt. eigenvalues -- 0.08719 0.10529 0.10721 0.12806 0.14160 Alpha virt. eigenvalues -- 0.15910 0.16302 0.16510 0.18599 0.20542 Alpha virt. eigenvalues -- 0.23739 0.26405 0.27917 0.30166 0.32697 Alpha virt. eigenvalues -- 0.33054 0.36090 0.38617 0.41193 0.44419 Alpha virt. eigenvalues -- 0.46027 0.46782 0.47636 0.49381 0.50871 Alpha virt. eigenvalues -- 0.53565 0.55548 0.55927 0.56864 0.59672 Alpha virt. eigenvalues -- 0.60411 0.63225 0.63620 0.65071 0.66503 Alpha virt. eigenvalues -- 0.67513 0.68207 0.71552 0.75032 0.78163 Alpha virt. eigenvalues -- 0.79799 0.80119 0.81078 0.81758 0.83339 Alpha virt. eigenvalues -- 0.83937 0.85361 0.87896 0.88424 0.89718 Alpha virt. eigenvalues -- 0.90492 0.93682 0.94267 0.95810 0.99228 Alpha virt. eigenvalues -- 0.99458 1.01389 1.04721 1.08524 1.09901 Alpha virt. eigenvalues -- 1.10462 1.12603 1.15213 1.16574 1.16766 Alpha virt. eigenvalues -- 1.19459 1.21519 1.26615 1.29281 1.30102 Alpha virt. eigenvalues -- 1.33572 1.35100 1.41419 1.42949 1.47181 Alpha virt. eigenvalues -- 1.51067 1.53109 1.57049 1.61026 1.64539 Alpha virt. eigenvalues -- 1.66524 1.69032 1.72577 1.75640 1.78240 Alpha virt. eigenvalues -- 1.80142 1.81383 1.82699 1.85735 1.89074 Alpha virt. eigenvalues -- 1.90890 1.94472 1.95749 1.96795 1.98092 Alpha virt. eigenvalues -- 2.02735 2.08075 2.09945 2.12353 2.14091 Alpha virt. eigenvalues -- 2.17505 2.20082 2.20887 2.23812 2.24651 Alpha virt. eigenvalues -- 2.30812 2.31313 2.33864 2.34836 2.40558 Alpha virt. eigenvalues -- 2.45779 2.51459 2.53399 2.57265 2.62159 Alpha virt. eigenvalues -- 2.64377 2.72840 2.73015 2.78654 2.78754 Alpha virt. eigenvalues -- 2.82943 2.83189 2.94701 3.14429 3.25980 Alpha virt. eigenvalues -- 3.79630 3.91065 3.98812 4.11552 4.15095 Alpha virt. eigenvalues -- 4.20445 4.25930 4.36756 4.39750 4.55311 Alpha virt. eigenvalues -- 4.71712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.978715 0.239177 0.071554 -0.029658 0.039652 -0.035665 2 O 0.239177 8.274966 -0.014854 0.002120 -0.024228 0.001700 3 O 0.071554 -0.014854 8.510940 -0.016470 -0.000277 0.002345 4 C -0.029658 0.002120 -0.016470 4.926616 0.427074 -0.020668 5 C 0.039652 -0.024228 -0.000277 0.427074 5.500690 0.318300 6 C -0.035665 0.001700 0.002345 -0.020668 0.318300 4.651129 7 C -0.014654 0.000086 -0.032762 -0.026493 -0.027782 0.404687 8 C 0.003213 0.000151 -0.000223 -0.008060 -0.070043 -0.017015 9 C -0.022016 -0.000196 -0.032221 0.520439 -0.036566 -0.029117 10 H 0.000357 0.000507 -0.000009 0.366512 -0.040338 0.003339 11 H -0.009244 0.000145 0.000549 -0.036349 0.366942 -0.035536 12 H -0.000178 -0.000004 -0.005751 0.004940 0.000369 0.004007 13 H 0.000111 -0.000028 0.000767 -0.039842 0.004291 0.000523 14 C -0.000876 0.000076 -0.000073 0.006225 -0.090747 0.619541 15 H -0.000229 0.000000 0.000000 -0.000228 0.005673 -0.012492 16 H 0.000349 -0.000001 -0.000004 0.000235 -0.008988 -0.016759 17 C -0.000561 0.000000 -0.001735 -0.000692 0.012415 -0.055502 18 H 0.000011 0.000000 0.000072 0.000016 -0.000186 0.004362 19 H -0.000114 0.000000 -0.000037 0.000003 -0.000059 -0.012370 7 8 9 10 11 12 1 S -0.014654 0.003213 -0.022016 0.000357 -0.009244 -0.000178 2 O 0.000086 0.000151 -0.000196 0.000507 0.000145 -0.000004 3 O -0.032762 -0.000223 -0.032221 -0.000009 0.000549 -0.005751 4 C -0.026493 -0.008060 0.520439 0.366512 -0.036349 0.004940 5 C -0.027782 -0.070043 -0.036566 -0.040338 0.366942 0.000369 6 C 0.404687 -0.017015 -0.029117 0.003339 -0.035536 0.004007 7 C 4.620638 0.364317 -0.024526 0.000507 0.004363 -0.038276 8 C 0.364317 5.124696 0.488639 0.004256 0.000259 0.365424 9 C -0.024526 0.488639 4.934843 -0.037582 0.004884 -0.039257 10 H 0.000507 0.004256 -0.037582 0.551469 -0.005425 -0.000153 11 H 0.004363 0.000259 0.004884 -0.005425 0.547726 0.000013 12 H -0.038276 0.365424 -0.039257 -0.000153 0.000013 0.547576 13 H 0.003313 -0.040719 0.367589 -0.005269 -0.000145 -0.005173 14 C -0.052967 0.011096 -0.000376 -0.000158 -0.007384 -0.000113 15 H -0.013064 -0.000042 0.000009 0.000002 0.000014 -0.000008 16 H 0.004588 -0.000172 0.000007 -0.000011 0.005754 0.000002 17 C 0.605337 -0.076682 0.004892 0.000008 -0.000102 -0.006750 18 H -0.017276 -0.008444 0.000233 0.000000 0.000002 0.005464 19 H -0.011543 0.005645 -0.000215 0.000000 -0.000008 0.000003 13 14 15 16 17 18 1 S 0.000111 -0.000876 -0.000229 0.000349 -0.000561 0.000011 2 O -0.000028 0.000076 0.000000 -0.000001 0.000000 0.000000 3 O 0.000767 -0.000073 0.000000 -0.000004 -0.001735 0.000072 4 C -0.039842 0.006225 -0.000228 0.000235 -0.000692 0.000016 5 C 0.004291 -0.090747 0.005673 -0.008988 0.012415 -0.000186 6 C 0.000523 0.619541 -0.012492 -0.016759 -0.055502 0.004362 7 C 0.003313 -0.052967 -0.013064 0.004588 0.605337 -0.017276 8 C -0.040719 0.011096 -0.000042 -0.000172 -0.076682 -0.008444 9 C 0.367589 -0.000376 0.000009 0.000007 0.004892 0.000233 10 H -0.005269 -0.000158 0.000002 -0.000011 0.000008 0.000000 11 H -0.000145 -0.007384 0.000014 0.005754 -0.000102 0.000002 12 H -0.005173 -0.000113 -0.000008 0.000002 -0.006750 0.005464 13 H 0.564299 0.000010 0.000000 0.000000 -0.000173 -0.000016 14 C 0.000010 5.270847 0.348539 0.355655 -0.036603 0.000187 15 H 0.000000 0.348539 0.552306 -0.044107 0.006566 -0.000112 16 H 0.000000 0.355655 -0.044107 0.550810 0.000177 0.000002 17 C -0.000173 -0.036603 0.006566 0.000177 5.273414 0.355368 18 H -0.000016 0.000187 -0.000112 0.000002 0.355368 0.548857 19 H 0.000003 0.006507 0.005722 -0.000121 0.346721 -0.043228 19 1 S -0.000114 2 O 0.000000 3 O -0.000037 4 C 0.000003 5 C -0.000059 6 C -0.012370 7 C -0.011543 8 C 0.005645 9 C -0.000215 10 H 0.000000 11 H -0.000008 12 H 0.000003 13 H 0.000003 14 C 0.006507 15 H 0.005722 16 H -0.000121 17 C 0.346721 18 H -0.043228 19 H 0.547843 Mulliken charges: 1 1 S 0.780053 2 O -0.479616 3 O -0.481811 4 C -0.075720 5 C -0.376193 6 C 0.225189 7 C 0.251507 8 C -0.146294 9 C -0.099463 10 H 0.161990 11 H 0.163543 12 H 0.167864 13 H 0.150461 14 C -0.429384 15 H 0.151451 16 H 0.152585 17 C -0.426099 18 H 0.154689 19 H 0.155250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.780053 2 O -0.479616 3 O -0.481811 4 C 0.086270 5 C -0.212650 6 C 0.225189 7 C 0.251507 8 C 0.021569 9 C 0.050998 14 C -0.125348 17 C -0.116160 APT charges: 1 1 S 0.081383 2 O 0.017103 3 O -0.285107 4 C -0.519558 5 C -0.640713 6 C -0.642680 7 C -0.644692 8 C -0.558731 9 C -0.502645 10 H 0.614023 11 H 0.531173 12 H 0.564583 13 H 0.624018 14 C -0.499641 15 H 0.582689 16 H 0.559496 17 C -0.471508 18 H 0.612546 19 H 0.578262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.081383 2 O 0.017103 3 O -0.285107 4 C 0.094465 5 C -0.109541 6 C -0.642680 7 C -0.644692 8 C 0.005852 9 C 0.121373 14 C 0.642544 17 C 0.719300 Electronic spatial extent (au): = 1589.3230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0926 Y= -0.3774 Z= 1.3765 Tot= 3.4061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4258 YY= -63.2732 ZZ= -69.3535 XY= 0.9500 XZ= -5.6554 YZ= 0.1105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0750 YY= 6.0777 ZZ= -0.0027 XY= 0.9500 XZ= -5.6554 YZ= 0.1105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6825 YYY= -3.8445 ZZZ= -3.9000 XYY= 0.1616 XXY= -3.2477 XXZ= -9.3327 XZZ= -14.5692 YZZ= -0.2897 YYZ= 1.0183 XYZ= 2.6757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1122.1967 YYYY= -537.5860 ZZZZ= -419.7455 XXXY= 17.7325 XXXZ= -29.9836 YYYX= -2.9398 YYYZ= 10.7267 ZZZX= -3.9575 ZZZY= -1.4480 XXYY= -265.0438 XXZZ= -238.6500 YYZZ= -165.9264 XXYZ= 2.3032 YYXZ= -11.1727 ZZXY= -3.4940 N-N= 7.248995382349D+02 E-N=-3.466687473947D+03 KE= 8.529686675730D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 216.425 -28.497 218.739 -18.825 4.927 165.477 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 16 0.035373772 0.089646654 -0.029781060 2 8 -0.067349821 -0.024279505 0.018424609 3 8 -0.007476471 -0.047549361 -0.025805469 4 6 0.007311688 -0.017388278 0.009922554 5 6 0.007959896 0.006872347 -0.002779999 6 6 0.005737328 -0.002585895 0.007508741 7 6 0.000178592 -0.005580983 0.003812997 8 6 0.012908427 -0.001807761 0.007550323 9 6 0.002646701 0.002803129 0.015192121 10 1 0.000131690 0.000888380 -0.005320833 11 1 0.000640914 -0.003517726 -0.001251753 12 1 0.002736288 0.002327452 0.006498375 13 1 -0.001649444 0.000160753 -0.002279412 14 6 0.001766818 0.006142186 -0.000464039 15 1 0.003110231 -0.003545311 -0.003790562 16 1 -0.006137704 0.001755953 0.004508851 17 6 0.005856284 -0.002867847 -0.003941640 18 1 -0.003429797 -0.006116325 0.000165722 19 1 -0.000315392 0.004642139 0.001830473 ------------------------------------------------------------------- Cartesian Forces: Max 0.089646654 RMS 0.018819026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080630628 RMS 0.015026887 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00153 0.01232 0.01367 0.01558 0.01875 Eigenvalues --- 0.02091 0.02350 0.02560 0.02654 0.02759 Eigenvalues --- 0.02967 0.03325 0.03445 0.03960 0.07731 Eigenvalues --- 0.10528 0.11008 0.11421 0.11469 0.11585 Eigenvalues --- 0.11925 0.12562 0.13209 0.15262 0.17247 Eigenvalues --- 0.18317 0.19062 0.19724 0.24254 0.27136 Eigenvalues --- 0.29334 0.30615 0.34405 0.35164 0.35225 Eigenvalues --- 0.35288 0.36370 0.37190 0.37584 0.37836 Eigenvalues --- 0.38144 0.40212 0.42177 0.47864 0.51872 Eigenvalues --- 0.60704 0.61811 0.62865 0.770871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86147991D-02 EMin= 1.53437320D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07122194 RMS(Int)= 0.00860637 Iteration 2 RMS(Cart)= 0.01546234 RMS(Int)= 0.00053709 Iteration 3 RMS(Cart)= 0.00048450 RMS(Int)= 0.00032086 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032086 Iteration 1 RMS(Cart)= 0.00006289 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70171 0.06762 0.00000 0.07707 0.07707 2.77878 R2 2.78073 0.06983 0.00000 0.10143 0.10146 2.88219 R3 4.35612 0.02451 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.03719 0.00000 0.00000 0.00000 3.67308 R5 2.62300 0.00784 0.00000 0.03444 0.03439 2.65739 R6 2.66843 -0.01699 0.00000 -0.04465 -0.04458 2.62385 R7 2.06351 -0.00404 0.00000 -0.01023 -0.01023 2.05328 R8 2.79270 -0.00333 0.00000 -0.00104 -0.00115 2.79155 R9 2.06304 -0.00369 0.00000 -0.00876 -0.00876 2.05428 R10 2.81185 -0.00413 0.00000 -0.00496 -0.00513 2.80671 R11 2.53487 0.00318 0.00000 0.00783 0.00783 2.54270 R12 2.81291 -0.00723 0.00000 -0.02129 -0.02134 2.79157 R13 2.53199 0.00322 0.00000 0.00706 0.00706 2.53905 R14 2.62394 -0.00019 0.00000 0.02513 0.02525 2.64918 R15 2.06271 -0.00488 0.00000 -0.01163 -0.01163 2.05108 R16 2.05119 -0.00032 0.00000 -0.00134 -0.00134 2.04984 R17 2.03958 0.00424 0.00000 0.00992 0.00992 2.04950 R18 2.03955 0.00525 0.00000 0.01117 0.01117 2.05072 R19 2.04248 0.00413 0.00000 0.00849 0.00849 2.05097 R20 2.04313 0.00302 0.00000 0.00712 0.00712 2.05024 A1 2.24487 -0.08063 0.00000 -0.22828 -0.22828 2.01658 A2 2.08080 0.01816 0.00000 0.00833 0.00727 2.08808 A3 2.09101 -0.00229 0.00000 -0.00830 -0.00885 2.08215 A4 2.10142 0.00001 0.00000 -0.01040 -0.01064 2.09078 A5 2.08281 0.00168 0.00000 0.01291 0.01260 2.09542 A6 2.09835 0.00506 0.00000 -0.00690 -0.00767 2.09068 A7 2.09269 -0.00391 0.00000 -0.01549 -0.01585 2.07684 A8 2.03309 -0.00226 0.00000 0.00229 0.00167 2.03476 A9 2.01073 -0.00641 0.00000 -0.01145 -0.01199 1.99873 A10 2.11990 -0.00228 0.00000 -0.00938 -0.00926 2.11064 A11 2.15254 0.00870 0.00000 0.02095 0.02108 2.17362 A12 2.01238 -0.00355 0.00000 -0.01456 -0.01496 1.99743 A13 2.16490 0.00881 0.00000 0.02961 0.02979 2.19469 A14 2.10576 -0.00523 0.00000 -0.01490 -0.01472 2.09104 A15 1.58670 0.00180 0.00000 0.02898 0.02854 1.61524 A16 1.70026 -0.00301 0.00000 0.03123 0.03085 1.73111 A17 1.66689 0.00576 0.00000 0.01486 0.01560 1.68248 A18 2.08771 0.00950 0.00000 0.00702 0.00584 2.09355 A19 2.04569 -0.00654 0.00000 -0.01237 -0.01335 2.03234 A20 2.11557 -0.00418 0.00000 -0.01554 -0.01651 2.09905 A21 2.06053 -0.00678 0.00000 -0.01972 -0.01990 2.04063 A22 2.09725 0.00361 0.00000 0.01808 0.01786 2.11511 A23 2.11448 0.00252 0.00000 -0.00277 -0.00287 2.11161 A24 2.15853 -0.00176 0.00000 -0.01506 -0.01506 2.14347 A25 2.15391 -0.00502 0.00000 -0.03069 -0.03069 2.12322 A26 1.97068 0.00678 0.00000 0.04579 0.04579 2.01646 A27 2.15453 -0.00502 0.00000 -0.03137 -0.03138 2.12316 A28 2.15578 -0.00152 0.00000 -0.01316 -0.01317 2.14261 A29 1.97287 0.00654 0.00000 0.04453 0.04453 2.01740 D1 -1.85593 0.00280 0.00000 0.06773 0.06773 -1.78820 D2 -1.19673 -0.00937 0.00000 -0.05769 -0.05785 -1.25458 D3 0.89825 0.00025 0.00000 -0.04304 -0.04284 0.85541 D4 3.03659 -0.00339 0.00000 -0.04963 -0.04953 2.98706 D5 -0.46930 -0.00656 0.00000 -0.06574 -0.06548 -0.53478 D6 3.04727 -0.00267 0.00000 -0.00488 -0.00510 3.04217 D7 2.80831 -0.00155 0.00000 -0.01750 -0.01743 2.79088 D8 0.04169 0.00234 0.00000 0.04335 0.04295 0.08464 D9 -0.00404 0.00011 0.00000 0.00715 0.00733 0.00329 D10 -2.98921 0.00454 0.00000 0.03885 0.03936 -2.94985 D11 3.00299 -0.00497 0.00000 -0.04237 -0.04268 2.96031 D12 0.01782 -0.00054 0.00000 -0.01067 -0.01065 0.00717 D13 0.41288 0.00692 0.00000 0.05836 0.05809 0.47098 D14 -2.72367 0.00307 0.00000 0.03301 0.03303 -2.69064 D15 -3.09133 0.00275 0.00000 -0.00411 -0.00447 -3.09580 D16 0.05530 -0.00111 0.00000 -0.02946 -0.02953 0.02577 D17 0.07294 -0.00270 0.00000 0.00202 0.00171 0.07464 D18 -3.05079 -0.00460 0.00000 -0.00752 -0.00793 -3.05872 D19 -3.07380 0.00120 0.00000 0.02781 0.02771 -3.04610 D20 0.08566 -0.00070 0.00000 0.01826 0.01807 0.10373 D21 3.13565 0.00292 0.00000 0.02384 0.02395 -3.12359 D22 0.00733 0.00230 0.00000 0.01883 0.01894 0.02627 D23 -0.00049 -0.00121 0.00000 -0.00352 -0.00363 -0.00412 D24 -3.12881 -0.00183 0.00000 -0.00852 -0.00864 -3.13744 D25 1.19444 -0.00747 0.00000 -0.01292 -0.01307 1.18138 D26 -0.53457 -0.00605 0.00000 -0.06650 -0.06646 -0.60104 D27 2.88157 -0.00055 0.00000 0.01794 0.01785 2.89943 D28 -1.96436 -0.00549 0.00000 -0.00323 -0.00356 -1.96792 D29 2.58980 -0.00407 0.00000 -0.05681 -0.05695 2.53285 D30 -0.27723 0.00143 0.00000 0.02763 0.02737 -0.24987 D31 -3.13331 0.00119 0.00000 0.00937 0.00941 -3.12390 D32 0.01140 0.00147 0.00000 0.01367 0.01371 0.02511 D33 0.02707 -0.00084 0.00000 -0.00069 -0.00073 0.02634 D34 -3.11141 -0.00055 0.00000 0.00361 0.00357 -3.10784 D35 -1.15153 0.00458 0.00000 0.00942 0.00955 -1.14198 D36 1.83202 0.00019 0.00000 -0.02067 -0.02046 1.81156 D37 0.51185 0.00666 0.00000 0.06267 0.06260 0.57445 D38 -2.78778 0.00227 0.00000 0.03258 0.03259 -2.75519 D39 -2.91554 0.00068 0.00000 -0.02453 -0.02426 -2.93981 D40 0.06801 -0.00371 0.00000 -0.05462 -0.05427 0.01374 Item Value Threshold Converged? Maximum Force 0.080631 0.000450 NO RMS Force 0.014428 0.000300 NO Maximum Displacement 0.567456 0.001800 NO RMS Displacement 0.080585 0.001200 NO Predicted change in Energy=-2.189113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.476078 0.458827 -0.775594 2 8 0 -2.853804 0.186071 -0.339987 3 8 0 -0.664616 -0.762917 -1.194008 4 6 0 -0.547058 -0.365117 1.729381 5 6 0 -0.189127 0.839643 1.098570 6 6 0 1.086942 0.930343 0.359916 7 6 0 1.578436 -0.362070 -0.182363 8 6 0 0.659430 -1.500252 0.023059 9 6 0 -0.119877 -1.569475 1.186319 10 1 0 -1.287233 -0.358880 2.524801 11 1 0 -0.602305 1.773111 1.472275 12 1 0 0.865477 -2.397679 -0.551594 13 1 0 -0.517062 -2.516028 1.536924 14 6 0 1.707718 2.112588 0.194368 15 1 0 2.636432 2.216746 -0.355988 16 1 0 1.307991 3.029520 0.615204 17 6 0 2.751348 -0.555300 -0.808635 18 1 0 3.037541 -1.528688 -1.194048 19 1 0 3.475081 0.239070 -0.957912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470469 0.000000 3 O 1.525188 2.534260 0.000000 4 C 2.795865 3.147566 2.952672 0.000000 5 C 2.305158 3.097920 2.837288 1.406230 0.000000 6 C 2.842672 4.071030 2.889596 2.494715 1.477223 7 C 3.218051 4.468787 2.493068 2.858759 2.491823 8 C 3.006032 3.913860 1.943711 2.378167 2.711435 9 C 3.130878 3.589695 2.571621 1.388481 2.411710 10 H 3.405424 3.310306 3.792154 1.086549 2.162505 11 H 2.746586 3.297308 3.680269 2.154338 1.087076 12 H 3.700363 4.533607 2.329449 3.365919 3.783581 13 H 3.888086 4.035406 3.248563 2.159713 3.400033 14 C 3.716491 4.980411 3.977950 3.685010 2.456826 15 H 4.492114 5.853768 4.525217 4.598847 3.463515 16 H 4.036560 5.130120 4.641875 4.025687 2.696399 17 C 4.347491 5.673359 3.443898 4.166195 3.772227 18 H 4.949553 6.194980 3.780526 4.769663 4.612643 19 H 4.959386 6.359200 4.265772 4.874852 4.244552 6 7 8 9 10 6 C 0.000000 7 C 1.485249 0.000000 8 C 2.490789 1.477237 0.000000 9 C 2.896281 2.493068 1.401886 0.000000 10 H 3.462012 3.942183 3.369115 2.149370 0.000000 11 H 2.191154 3.471665 3.795669 3.389305 2.474332 12 H 3.457691 2.188229 1.085383 2.162680 4.272594 13 H 3.979403 3.462166 2.169728 1.084731 2.494464 14 C 1.345538 2.506506 3.765749 4.228672 4.528665 15 H 2.137352 2.792812 4.227091 4.930662 5.507081 16 H 2.126166 3.494587 4.614120 4.849303 4.675789 17 C 2.518511 1.343606 2.441470 3.640375 5.240278 18 H 3.502353 2.124498 2.671624 3.954378 5.822539 19 H 2.813847 2.135441 3.451875 4.559856 5.930132 11 12 13 14 15 11 H 0.000000 12 H 4.862707 0.000000 13 H 4.290473 2.507454 0.000000 14 C 2.661673 4.648477 5.308125 0.000000 15 H 3.745501 4.946460 5.993897 1.084551 0.000000 16 H 2.441796 5.568817 5.910456 1.085196 1.835366 17 C 4.676649 2.648951 4.475333 3.035260 2.811110 18 H 5.591032 2.426058 4.590017 4.117647 3.858952 19 H 4.988403 3.731967 5.454538 2.821593 2.230885 16 17 18 19 16 H 0.000000 17 C 4.118438 0.000000 18 H 5.200192 1.085326 0.000000 19 H 3.867503 1.084941 1.836347 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 16 0 -1.452431 0.487332 -0.772948 2 8 0 -2.834401 0.273959 -0.318072 3 8 0 -0.688651 -0.772005 -1.169065 4 6 0 -0.527580 -0.308687 1.742577 5 6 0 -0.133977 0.867210 1.079382 6 6 0 1.136939 0.895025 0.326929 7 6 0 1.577230 -0.426573 -0.188325 8 6 0 0.620954 -1.526311 0.053216 9 6 0 -0.148476 -1.540057 1.224999 10 1 0 -1.258981 -0.257237 2.544446 11 1 0 -0.510316 1.823384 1.434113 12 1 0 0.789530 -2.443970 -0.501348 13 1 0 -0.575078 -2.463307 1.602172 14 6 0 1.797135 2.050284 0.126946 15 1 0 2.723309 2.108335 -0.434376 16 1 0 1.434135 2.990591 0.529069 17 6 0 2.736227 -0.676089 -0.820577 18 1 0 2.984146 -1.667939 -1.184864 19 1 0 3.485856 0.088399 -0.995824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5834001 0.9116121 0.8365241 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 718.9137076678 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= 6.60D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.009536 -0.008395 0.012037 Ang= 2.01 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) = -858.162485805 A.U. after 16 cycles NFock= 16 Conv=0.93D-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 16 -0.002385445 0.016431501 -0.007328438 2 8 -0.011596870 -0.005350535 0.004038038 3 8 -0.001754341 -0.006002835 -0.015161067 4 6 0.003316260 -0.001590062 0.005433262 5 6 0.001148715 0.002046788 -0.000450406 6 6 0.002119153 0.000263761 0.003381924 7 6 0.002656896 -0.002156338 0.001197565 8 6 0.002680560 -0.001536282 0.002993932 9 6 0.003207156 -0.001345520 0.004788798 10 1 -0.000931088 0.000449088 -0.001290689 11 1 0.001219967 -0.000362892 0.001437397 12 1 0.001452899 -0.000915831 0.002596835 13 1 -0.000887796 -0.000032721 -0.001151121 14 6 0.000520437 0.002108394 -0.000730397 15 1 0.000111480 -0.001015624 -0.000774538 16 1 -0.001245784 -0.000336460 0.000930686 17 6 0.001919847 -0.000575152 -0.000849568 18 1 -0.001234327 -0.000868428 0.000169711 19 1 -0.000317720 0.000789147 0.000768074 ------------------------------------------------------------------- Cartesian Forces: Max 0.016431501 RMS 0.004072221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016000953 RMS 0.003261429 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.25D-02 DEPred=-2.19D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D-01 1.0971D+00 Trust test= 1.03D+00 RLast= 3.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01231 0.01367 0.01557 0.01875 Eigenvalues --- 0.02091 0.02351 0.02559 0.02651 0.02761 Eigenvalues --- 0.02964 0.03326 0.03446 0.03971 0.07714 Eigenvalues --- 0.10500 0.11007 0.11428 0.11450 0.11577 Eigenvalues --- 0.11907 0.12550 0.13183 0.15263 0.17243 Eigenvalues --- 0.18303 0.19045 0.19710 0.24247 0.27127 Eigenvalues --- 0.29736 0.31622 0.34316 0.35164 0.35223 Eigenvalues --- 0.35284 0.36381 0.37191 0.37578 0.37834 Eigenvalues --- 0.38143 0.40230 0.42154 0.47741 0.51836 Eigenvalues --- 0.58776 0.60730 0.61811 0.744741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96425943D-03 EMin= 1.54053764D-03 Quartic linear search produced a step of 0.23603. Iteration 1 RMS(Cart)= 0.09714352 RMS(Int)= 0.00438035 Iteration 2 RMS(Cart)= 0.00608669 RMS(Int)= 0.00097020 Iteration 3 RMS(Cart)= 0.00003393 RMS(Int)= 0.00097008 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00097008 Iteration 1 RMS(Cart)= 0.00027674 RMS(Int)= 0.00006619 Iteration 2 RMS(Cart)= 0.00002782 RMS(Int)= 0.00006911 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00006972 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00006978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77878 0.01305 0.01819 0.00053 0.01873 2.79751 R2 2.88219 0.01600 0.02395 0.00995 0.03396 2.91615 R3 4.35612 0.01002 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.01592 0.00000 0.00000 0.00000 3.67308 R5 2.65739 0.00203 0.00812 0.00806 0.01662 2.67401 R6 2.62385 -0.00067 -0.01052 0.00268 -0.00767 2.61618 R7 2.05328 -0.00031 -0.00242 0.00141 -0.00100 2.05228 R8 2.79155 -0.00005 -0.00027 0.00107 0.00089 2.79244 R9 2.05428 -0.00028 -0.00207 0.00159 -0.00048 2.05379 R10 2.80671 0.00030 -0.00121 0.00220 0.00038 2.80709 R11 2.54270 0.00045 0.00185 0.00056 0.00241 2.54510 R12 2.79157 -0.00022 -0.00504 0.00657 0.00081 2.79238 R13 2.53905 0.00037 0.00167 -0.00172 -0.00005 2.53900 R14 2.64918 0.00136 0.00596 0.00682 0.01252 2.66170 R15 2.05108 -0.00034 -0.00275 0.00185 -0.00089 2.05018 R16 2.04984 -0.00002 -0.00032 0.00063 0.00031 2.05015 R17 2.04950 0.00039 0.00234 -0.00152 0.00082 2.05032 R18 2.05072 0.00054 0.00264 -0.00138 0.00126 2.05198 R19 2.05097 0.00039 0.00200 -0.00121 0.00080 2.05177 R20 2.05024 0.00026 0.00168 -0.00088 0.00080 2.05104 A1 2.01658 -0.00812 -0.05388 0.02442 -0.02946 1.98712 A2 2.08808 -0.00041 0.00172 -0.02086 -0.02385 2.06422 A3 2.08215 -0.00068 -0.00209 -0.00756 -0.01061 2.07155 A4 2.09078 -0.00027 -0.00251 -0.00176 -0.00472 2.08606 A5 2.09542 0.00068 0.00297 0.00167 0.00412 2.09954 A6 2.09068 0.00021 -0.00181 -0.00982 -0.01294 2.07774 A7 2.07684 -0.00083 -0.00374 -0.00674 -0.01118 2.06565 A8 2.03476 -0.00034 0.00039 -0.00525 -0.00582 2.02894 A9 1.99873 -0.00069 -0.00283 0.00195 -0.00255 1.99618 A10 2.11064 -0.00064 -0.00219 0.00282 0.00102 2.11167 A11 2.17362 0.00131 0.00497 -0.00543 -0.00004 2.17358 A12 1.99743 -0.00056 -0.00353 -0.01045 -0.01638 1.98105 A13 2.19469 0.00139 0.00703 0.00125 0.00945 2.20414 A14 2.09104 -0.00083 -0.00348 0.00909 0.00675 2.09779 A15 1.61524 0.00151 0.00674 0.01223 0.01869 1.63393 A16 1.73111 0.00052 0.00728 0.05060 0.05734 1.78845 A17 1.68248 0.00078 0.00368 0.03161 0.03696 1.71944 A18 2.09355 0.00047 0.00138 -0.02971 -0.03095 2.06260 A19 2.03234 -0.00080 -0.00315 0.00796 0.00235 2.03469 A20 2.09905 -0.00068 -0.00390 -0.01258 -0.01933 2.07972 A21 2.04063 -0.00100 -0.00470 0.00044 -0.00543 2.03520 A22 2.11511 0.00085 0.00422 -0.00028 0.00405 2.11916 A23 2.11161 -0.00004 -0.00068 -0.00391 -0.00418 2.10744 A24 2.14347 -0.00054 -0.00355 -0.00446 -0.00803 2.13545 A25 2.12322 -0.00125 -0.00724 -0.00311 -0.01037 2.11285 A26 2.01646 0.00180 0.01081 0.00763 0.01842 2.03489 A27 2.12316 -0.00127 -0.00741 -0.00271 -0.01016 2.11300 A28 2.14261 -0.00045 -0.00311 -0.00540 -0.00855 2.13406 A29 2.01740 0.00172 0.01051 0.00803 0.01850 2.03590 D1 -1.78820 0.00172 0.01599 0.12738 0.14336 -1.64484 D2 -1.25458 -0.00264 -0.01365 -0.11332 -0.12667 -1.38125 D3 0.85541 -0.00176 -0.01011 -0.13359 -0.14391 0.71150 D4 2.98706 -0.00215 -0.01169 -0.12657 -0.13706 2.85000 D5 -0.53478 -0.00244 -0.01546 -0.04347 -0.05916 -0.59394 D6 3.04217 0.00011 -0.00120 0.01336 0.01174 3.05391 D7 2.79088 -0.00085 -0.00411 0.00335 -0.00082 2.79006 D8 0.08464 0.00169 0.01014 0.06018 0.07008 0.15473 D9 0.00329 0.00014 0.00173 0.02819 0.03012 0.03341 D10 -2.94985 0.00130 0.00929 0.05070 0.06087 -2.88899 D11 2.96031 -0.00155 -0.01007 -0.01914 -0.02964 2.93067 D12 0.00717 -0.00039 -0.00251 0.00337 0.00110 0.00827 D13 0.47098 0.00230 0.01371 -0.02588 -0.01218 0.45880 D14 -2.69064 0.00142 0.00780 -0.06085 -0.05312 -2.74376 D15 -3.09580 -0.00031 -0.00105 -0.08171 -0.08288 3.10451 D16 0.02577 -0.00118 -0.00697 -0.11668 -0.12382 -0.09805 D17 0.07464 -0.00006 0.00040 0.10050 0.10060 0.17524 D18 -3.05872 -0.00048 -0.00187 0.11701 0.11465 -2.94407 D19 -3.04610 0.00088 0.00654 0.13681 0.14319 -2.90290 D20 0.10373 0.00046 0.00426 0.15331 0.15724 0.26098 D21 -3.12359 0.00087 0.00565 0.05240 0.05818 -3.06540 D22 0.02627 0.00066 0.00447 0.04319 0.04780 0.07407 D23 -0.00412 -0.00013 -0.00086 0.01387 0.01288 0.00876 D24 -3.13744 -0.00033 -0.00204 0.00467 0.00249 -3.13495 D25 1.18138 -0.00090 -0.00308 -0.05659 -0.06147 1.11990 D26 -0.60104 -0.00249 -0.01569 -0.11790 -0.13295 -0.73399 D27 2.89943 0.00065 0.00421 -0.01391 -0.00986 2.88956 D28 -1.96792 -0.00050 -0.00084 -0.07206 -0.07456 -2.04248 D29 2.53285 -0.00208 -0.01344 -0.13337 -0.14603 2.38682 D30 -0.24987 0.00105 0.00646 -0.02938 -0.02294 -0.27281 D31 -3.12390 0.00038 0.00222 0.02138 0.02360 -3.10030 D32 0.02511 0.00053 0.00324 0.03653 0.03976 0.06487 D33 0.02634 -0.00005 -0.00017 0.03878 0.03861 0.06494 D34 -3.10784 0.00009 0.00084 0.05393 0.05477 -3.05307 D35 -1.14198 0.00013 0.00226 0.01395 0.01812 -1.12386 D36 1.81156 -0.00093 -0.00483 -0.00809 -0.01146 1.80011 D37 0.57445 0.00234 0.01478 0.05169 0.06546 0.63991 D38 -2.75519 0.00128 0.00769 0.02965 0.03588 -2.71931 D39 -2.93981 -0.00093 -0.00573 -0.05227 -0.05648 -2.99629 D40 0.01374 -0.00198 -0.01281 -0.07431 -0.08606 -0.07232 Item Value Threshold Converged? Maximum Force 0.015989 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.407749 0.001800 NO RMS Displacement 0.097283 0.001200 NO Predicted change in Energy=-2.333762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.554615 0.507463 -0.714274 2 8 0 -2.876930 0.050676 -0.230178 3 8 0 -0.664539 -0.627678 -1.262512 4 6 0 -0.504944 -0.375880 1.738934 5 6 0 -0.173505 0.842732 1.100632 6 6 0 1.093618 0.935950 0.346115 7 6 0 1.590043 -0.361084 -0.180977 8 6 0 0.611480 -1.461251 -0.056301 9 6 0 -0.124072 -1.564728 1.140426 10 1 0 -1.232038 -0.376980 2.545637 11 1 0 -0.546078 1.768680 1.530737 12 1 0 0.813925 -2.358503 -0.631613 13 1 0 -0.543194 -2.515175 1.453449 14 6 0 1.676975 2.127649 0.114931 15 1 0 2.568979 2.228966 -0.494376 16 1 0 1.268442 3.042114 0.534398 17 6 0 2.803958 -0.592962 -0.708088 18 1 0 3.065582 -1.569469 -1.104113 19 1 0 3.576153 0.168991 -0.742141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.480378 0.000000 3 O 1.543160 2.533880 0.000000 4 C 2.810754 3.112181 3.016214 0.000000 5 C 2.305158 3.115592 2.826246 1.415025 0.000000 6 C 2.884643 4.108658 2.850215 2.493239 1.477696 7 C 3.305700 4.486180 2.514743 2.841698 2.490340 8 C 3.000121 3.805937 1.943711 2.376405 2.695001 9 C 3.127354 3.473659 2.635200 1.384425 2.408296 10 H 3.393128 3.254797 3.858355 1.086019 2.167078 11 H 2.765482 3.388987 3.682228 2.155035 1.086821 12 H 3.718948 4.425799 2.362127 3.360014 3.771418 13 H 3.854652 3.855453 3.309655 2.158598 3.396571 14 C 3.708876 5.017068 3.869350 3.696731 2.459044 15 H 4.473919 5.871343 4.382475 4.606723 3.462212 16 H 3.994156 5.168886 4.520251 4.034661 2.690188 17 C 4.495345 5.737173 3.512701 4.121149 3.768020 18 H 5.080535 6.221100 3.850437 4.717650 4.601228 19 H 5.141995 6.474440 4.346140 4.807074 4.231982 6 7 8 9 10 6 C 0.000000 7 C 1.485449 0.000000 8 C 2.478097 1.477666 0.000000 9 C 2.892592 2.476501 1.408510 0.000000 10 H 3.459820 3.924133 3.368128 2.147778 0.000000 11 H 2.187550 3.468266 3.780355 3.382608 2.470712 12 H 3.447839 2.189775 1.084909 2.156395 4.267003 13 H 3.976884 3.444149 2.173333 1.084895 2.497851 14 C 1.346811 2.507770 3.747640 4.234272 4.543551 15 H 2.134246 2.786556 4.200168 4.931249 5.520902 16 H 2.121778 3.492412 4.589206 4.850706 4.689102 17 C 2.524713 1.343579 2.446571 3.596484 5.188703 18 H 3.502702 2.118865 2.670625 3.900240 5.763006 19 H 2.817002 2.130849 3.452151 4.499056 5.850322 11 12 13 14 15 11 H 0.000000 12 H 4.853762 0.000000 13 H 4.284554 2.492750 0.000000 14 C 2.659950 4.629011 5.317575 0.000000 15 H 3.743865 4.913646 5.998877 1.084984 0.000000 16 H 2.430393 5.543719 5.916937 1.085862 1.846884 17 C 4.670378 2.661431 4.423864 3.057643 2.839748 18 H 5.579405 2.432240 4.523135 4.133156 3.878982 19 H 4.971696 3.745710 5.384643 2.859683 2.306357 16 17 18 19 16 H 0.000000 17 C 4.137071 0.000000 18 H 5.213552 1.085748 0.000000 19 H 3.899988 1.085365 1.847688 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 16 0 -1.511348 0.545810 -0.718629 2 8 0 -2.847299 0.131131 -0.234069 3 8 0 -0.659633 -0.616228 -1.271433 4 6 0 -0.488051 -0.378778 1.730521 5 6 0 -0.117686 0.830230 1.095363 6 6 0 1.150848 0.884154 0.339386 7 6 0 1.603848 -0.426859 -0.192210 8 6 0 0.589932 -1.494753 -0.069438 9 6 0 -0.147090 -1.577665 1.127987 10 1 0 -1.213763 -0.358477 2.538214 11 1 0 -0.459180 1.766593 1.528708 12 1 0 0.762144 -2.396429 -0.647671 13 1 0 -0.596721 -2.514808 1.438779 14 6 0 1.772633 2.056795 0.110919 15 1 0 2.666700 2.130665 -0.499309 16 1 0 1.394809 2.982889 0.533641 17 6 0 2.808844 -0.696793 -0.721667 18 1 0 3.037835 -1.680155 -1.120929 19 1 0 3.605539 0.039559 -0.754531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6155392 0.9012413 0.8244424 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 717.0633484995 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= 7.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.019209 -0.002099 -0.003316 Ang= -2.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.164663507 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 16 -0.002328627 0.001993183 -0.002890993 2 8 -0.001654051 -0.000625859 0.000897902 3 8 -0.002214955 -0.000069211 -0.005980121 4 6 -0.001053389 0.000916474 -0.000001166 5 6 0.002764476 0.000346515 0.004846331 6 6 0.000468483 0.000818664 -0.000518847 7 6 -0.000315686 0.000260689 -0.000985683 8 6 0.004834961 -0.003379632 0.004024733 9 6 -0.000688065 -0.000460514 -0.000021092 10 1 0.000094347 0.000036762 0.000244468 11 1 0.000179322 0.000108243 0.000270214 12 1 -0.000204342 -0.000158921 -0.000329854 13 1 0.000069783 0.000005361 0.000068592 14 6 -0.000044703 -0.000061095 -0.000131854 15 1 0.000186132 -0.000163175 0.000232579 16 1 -0.000049354 0.000072582 -0.000116041 17 6 0.000015172 0.000205958 0.000528609 18 1 0.000077086 -0.000024855 0.000011448 19 1 -0.000136590 0.000178831 -0.000149225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980121 RMS 0.001624772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999590 RMS 0.000957338 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.18D-03 DEPred=-2.33D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 8.4853D-01 1.5693D+00 Trust test= 9.33D-01 RLast= 5.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.01228 0.01367 0.01550 0.01876 Eigenvalues --- 0.02058 0.02365 0.02563 0.02637 0.02778 Eigenvalues --- 0.02959 0.03340 0.03452 0.04055 0.07622 Eigenvalues --- 0.10295 0.10998 0.11288 0.11417 0.11563 Eigenvalues --- 0.11871 0.12507 0.13123 0.15245 0.17224 Eigenvalues --- 0.18251 0.18944 0.19698 0.23788 0.27119 Eigenvalues --- 0.29532 0.31677 0.34354 0.35161 0.35222 Eigenvalues --- 0.35283 0.36387 0.37185 0.37559 0.37834 Eigenvalues --- 0.38141 0.40084 0.42136 0.46548 0.51552 Eigenvalues --- 0.57096 0.60713 0.61809 0.736551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13099708D-04 EMin= 1.88491769D-03 Quartic linear search produced a step of -0.01080. Iteration 1 RMS(Cart)= 0.01044242 RMS(Int)= 0.00004105 Iteration 2 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79751 0.00196 -0.00020 0.00391 0.00371 2.80122 R2 2.91615 0.00277 -0.00037 0.00803 0.00766 2.92381 R3 4.35612 0.00436 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00600 0.00000 0.00000 0.00000 3.67308 R5 2.67401 -0.00004 -0.00018 -0.00025 -0.00043 2.67358 R6 2.61618 0.00129 0.00008 0.00106 0.00114 2.61732 R7 2.05228 0.00012 0.00001 0.00007 0.00008 2.05236 R8 2.79244 0.00082 -0.00001 0.00166 0.00165 2.79409 R9 2.05379 0.00014 0.00001 0.00046 0.00046 2.05426 R10 2.80709 0.00051 0.00000 0.00139 0.00139 2.80849 R11 2.54510 -0.00009 -0.00003 -0.00032 -0.00035 2.54476 R12 2.79238 0.00077 -0.00001 0.00195 0.00194 2.79433 R13 2.53900 -0.00026 0.00000 -0.00038 -0.00038 2.53861 R14 2.66170 0.00115 -0.00014 0.00204 0.00191 2.66361 R15 2.05018 0.00027 0.00001 0.00059 0.00060 2.05078 R16 2.05015 -0.00001 0.00000 -0.00013 -0.00013 2.05003 R17 2.05032 0.00001 -0.00001 0.00000 -0.00001 2.05031 R18 2.05198 0.00003 -0.00001 0.00014 0.00013 2.05211 R19 2.05177 0.00004 -0.00001 0.00015 0.00014 2.05191 R20 2.05104 0.00003 -0.00001 0.00001 0.00000 2.05104 A1 1.98712 0.00005 0.00032 -0.00253 -0.00221 1.98491 A2 2.06422 -0.00179 0.00026 -0.00874 -0.00843 2.05579 A3 2.07155 0.00003 0.00011 -0.00001 0.00010 2.07165 A4 2.08606 -0.00001 0.00005 -0.00025 -0.00019 2.08586 A5 2.09954 0.00009 -0.00004 0.00155 0.00151 2.10104 A6 2.07774 0.00017 0.00014 0.00340 0.00355 2.08128 A7 2.06565 -0.00004 0.00012 -0.00203 -0.00190 2.06375 A8 2.02894 -0.00006 0.00006 -0.00206 -0.00198 2.02696 A9 1.99618 0.00003 0.00003 -0.00092 -0.00089 1.99529 A10 2.11167 0.00037 -0.00001 0.00046 0.00045 2.11211 A11 2.17358 -0.00038 0.00000 0.00077 0.00077 2.17435 A12 1.98105 0.00051 0.00018 0.00211 0.00228 1.98333 A13 2.20414 -0.00097 -0.00010 -0.00339 -0.00350 2.20064 A14 2.09779 0.00046 -0.00007 0.00124 0.00117 2.09896 A15 1.63393 0.00006 -0.00020 -0.00501 -0.00521 1.62872 A16 1.78845 0.00020 -0.00062 0.00011 -0.00049 1.78796 A17 1.71944 -0.00054 -0.00040 -0.00115 -0.00157 1.71787 A18 2.06260 -0.00053 0.00033 0.00345 0.00378 2.06638 A19 2.03469 0.00041 -0.00003 0.00025 0.00024 2.03493 A20 2.07972 0.00025 0.00021 -0.00079 -0.00056 2.07917 A21 2.03520 0.00030 0.00006 0.00101 0.00106 2.03627 A22 2.11916 -0.00009 -0.00004 0.00055 0.00051 2.11967 A23 2.10744 -0.00014 0.00005 -0.00065 -0.00061 2.10683 A24 2.13545 -0.00021 0.00009 -0.00140 -0.00132 2.13413 A25 2.11285 0.00016 0.00011 0.00030 0.00041 2.11326 A26 2.03489 0.00005 -0.00020 0.00111 0.00091 2.03579 A27 2.11300 0.00017 0.00011 0.00080 0.00090 2.11390 A28 2.13406 -0.00022 0.00009 -0.00151 -0.00142 2.13264 A29 2.03590 0.00005 -0.00020 0.00085 0.00064 2.03654 D1 -1.64484 0.00070 -0.00155 0.01001 0.00846 -1.63638 D2 -1.38125 0.00041 0.00137 -0.00732 -0.00595 -1.38719 D3 0.71150 -0.00008 0.00155 -0.00516 -0.00361 0.70789 D4 2.85000 0.00005 0.00148 -0.00639 -0.00492 2.84508 D5 -0.59394 0.00052 0.00064 0.00425 0.00490 -0.58904 D6 3.05391 0.00040 -0.00013 0.00632 0.00620 3.06011 D7 2.79006 0.00002 0.00001 -0.00188 -0.00187 2.78819 D8 0.15473 -0.00010 -0.00076 0.00018 -0.00057 0.15415 D9 0.03341 -0.00016 -0.00033 -0.00007 -0.00040 0.03301 D10 -2.88899 -0.00048 -0.00066 -0.00458 -0.00525 -2.89424 D11 2.93067 0.00033 0.00032 0.00586 0.00619 2.93685 D12 0.00827 0.00001 -0.00001 0.00135 0.00134 0.00961 D13 0.45880 -0.00040 0.00013 0.00002 0.00015 0.45894 D14 -2.74376 -0.00011 0.00057 0.00545 0.00602 -2.73774 D15 3.10451 -0.00028 0.00090 -0.00204 -0.00115 3.10336 D16 -0.09805 0.00002 0.00134 0.00339 0.00473 -0.09332 D17 0.17524 0.00020 -0.00109 -0.00744 -0.00852 0.16671 D18 -2.94407 0.00047 -0.00124 -0.00509 -0.00633 -2.95040 D19 -2.90290 -0.00014 -0.00155 -0.01308 -0.01463 -2.91753 D20 0.26098 0.00013 -0.00170 -0.01073 -0.01243 0.24854 D21 -3.06540 -0.00044 -0.00063 -0.01395 -0.01458 -3.07998 D22 0.07407 -0.00029 -0.00052 -0.00931 -0.00983 0.06424 D23 0.00876 -0.00010 -0.00014 -0.00800 -0.00814 0.00063 D24 -3.13495 0.00005 -0.00003 -0.00336 -0.00338 -3.13833 D25 1.11990 0.00068 0.00066 0.01067 0.01135 1.13125 D26 -0.73399 0.00054 0.00144 0.01267 0.01410 -0.71988 D27 2.88956 0.00018 0.00011 0.00679 0.00690 2.89647 D28 -2.04248 0.00041 0.00081 0.00841 0.00923 -2.03324 D29 2.38682 0.00027 0.00158 0.01041 0.01198 2.39880 D30 -0.27281 -0.00009 0.00025 0.00454 0.00478 -0.26803 D31 -3.10030 -0.00018 -0.00025 -0.00574 -0.00599 -3.10629 D32 0.06487 -0.00034 -0.00043 -0.01306 -0.01349 0.05139 D33 0.06494 0.00010 -0.00042 -0.00325 -0.00367 0.06127 D34 -3.05307 -0.00006 -0.00059 -0.01057 -0.01116 -3.06424 D35 -1.12386 -0.00056 -0.00020 -0.00416 -0.00438 -1.12824 D36 1.80011 -0.00024 0.00012 0.00047 0.00058 1.80069 D37 0.63991 -0.00054 -0.00071 -0.00888 -0.00958 0.63033 D38 -2.71931 -0.00022 -0.00039 -0.00424 -0.00462 -2.72393 D39 -2.99629 -0.00014 0.00061 -0.00252 -0.00193 -2.99822 D40 -0.07232 0.00018 0.00093 0.00212 0.00303 -0.06929 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.040497 0.001800 NO RMS Displacement 0.010451 0.001200 NO Predicted change in Energy=-5.705919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.552335 0.498777 -0.715893 2 8 0 -2.871438 0.033663 -0.225004 3 8 0 -0.658249 -0.636416 -1.268899 4 6 0 -0.512517 -0.371542 1.736650 5 6 0 -0.174252 0.845366 1.099186 6 6 0 1.094228 0.937673 0.345123 7 6 0 1.587663 -0.360543 -0.183941 8 6 0 0.611913 -1.463773 -0.052271 9 6 0 -0.131097 -1.562566 1.141431 10 1 0 -1.239694 -0.368819 2.543330 11 1 0 -0.543105 1.772244 1.531111 12 1 0 0.816134 -2.363690 -0.623377 13 1 0 -0.550657 -2.512264 1.455904 14 6 0 1.683851 2.127636 0.122106 15 1 0 2.584020 2.225234 -0.475681 16 1 0 1.275247 3.042843 0.540052 17 6 0 2.799766 -0.588733 -0.716290 18 1 0 3.065197 -1.565523 -1.109280 19 1 0 3.564562 0.179946 -0.763571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482341 0.000000 3 O 1.547214 2.537111 0.000000 4 C 2.802436 3.094639 3.020716 0.000000 5 C 2.305158 3.112420 2.835095 1.414797 0.000000 6 C 2.884906 4.107163 2.855521 2.496401 1.478571 7 C 3.298635 4.476680 2.509454 2.845970 2.490979 8 C 2.995992 3.795509 1.943711 2.378560 2.697412 9 C 3.117484 3.453196 2.635400 1.385029 2.408690 10 H 3.387182 3.238557 3.865589 1.086060 2.166787 11 H 2.772957 3.395252 3.695261 2.153834 1.087066 12 H 3.716440 4.416355 2.360928 3.362097 3.774405 13 H 3.845313 3.833174 3.309824 2.159389 3.397442 14 C 3.718646 5.025522 3.880762 3.698199 2.459969 15 H 4.488630 5.884543 4.396652 4.607190 3.462991 16 H 4.005607 5.180296 4.532952 4.035588 2.691204 17 C 4.485919 5.726369 3.502216 4.127385 3.767941 18 H 5.073233 6.211519 3.840932 4.724928 4.602580 19 H 5.127043 6.460151 4.330582 4.814335 4.229820 6 7 8 9 10 6 C 0.000000 7 C 1.486187 0.000000 8 C 2.481429 1.478695 0.000000 9 C 2.895983 2.481049 1.409521 0.000000 10 H 3.462113 3.928361 3.371130 2.149265 0.000000 11 H 2.187221 3.468480 3.783248 3.382685 2.468597 12 H 3.451714 2.191109 1.085228 2.157219 4.270126 13 H 3.980143 3.448391 2.173821 1.084827 2.500325 14 C 1.346627 2.508775 3.752022 4.236821 4.543317 15 H 2.133311 2.786410 4.204432 4.932985 5.519450 16 H 2.121911 3.493537 4.593521 4.852757 4.688015 17 C 2.522969 1.343377 2.448125 3.604086 5.195260 18 H 3.502285 2.119278 2.673242 3.909220 5.771113 19 H 2.811744 2.129843 3.453389 4.508135 5.858124 11 12 13 14 15 11 H 0.000000 12 H 4.857499 0.000000 13 H 4.285174 2.492710 0.000000 14 C 2.659123 4.634726 5.319841 0.000000 15 H 3.743170 4.919905 6.000092 1.084978 0.000000 16 H 2.429613 5.549320 5.918776 1.085928 1.847454 17 C 4.669027 2.663438 4.432125 3.053987 2.832464 18 H 5.579623 2.435458 4.533308 4.130841 3.873347 19 H 4.967283 3.747479 5.395284 2.848682 2.286382 16 17 18 19 16 H 0.000000 17 C 4.134114 0.000000 18 H 5.211646 1.085824 0.000000 19 H 3.890575 1.085365 1.848119 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 16 0 -1.503853 0.542175 -0.730308 2 8 0 -2.841265 0.136109 -0.236574 3 8 0 -0.656110 -0.634019 -1.270465 4 6 0 -0.502729 -0.344559 1.732435 5 6 0 -0.114629 0.851011 1.083096 6 6 0 1.157307 0.883963 0.329926 7 6 0 1.598077 -0.438580 -0.185198 8 6 0 0.578147 -1.499832 -0.043684 9 6 0 -0.169457 -1.556128 1.149911 10 1 0 -1.230000 -0.304029 2.538017 11 1 0 -0.445922 1.796484 1.505041 12 1 0 0.746178 -2.413102 -0.605311 13 1 0 -0.627598 -2.484720 1.473442 14 6 0 1.795048 2.046633 0.095640 15 1 0 2.699037 2.101441 -0.501836 16 1 0 1.423576 2.981919 0.503670 17 6 0 2.800431 -0.721284 -0.713483 18 1 0 3.026318 -1.712024 -1.096135 19 1 0 3.595895 0.015150 -0.767506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6143998 0.9016950 0.8257798 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 716.9790479521 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= 7.57D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007098 0.001259 0.003237 Ang= 0.91 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) = -858.164717213 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 16 -0.003207854 -0.000100532 -0.003719050 2 8 0.000049459 0.000020846 0.000106282 3 8 -0.003655046 0.002044909 -0.004169210 4 6 0.000102753 -0.000001364 -0.000027093 5 6 0.002846242 0.000666413 0.004032318 6 6 -0.000088756 -0.000054738 -0.000089690 7 6 -0.000004150 -0.000021389 0.000006214 8 6 0.004164608 -0.002630743 0.003845802 9 6 -0.000050632 0.000092437 0.000059766 10 1 0.000025177 -0.000043254 0.000047559 11 1 -0.000078375 0.000027054 -0.000096054 12 1 -0.000068818 0.000046156 -0.000116350 13 1 0.000002962 0.000013052 0.000032685 14 6 -0.000098082 -0.000137172 0.000033838 15 1 -0.000041785 0.000069106 -0.000016046 16 1 0.000086850 -0.000000924 -0.000033364 17 6 -0.000087880 0.000016232 0.000090775 18 1 0.000051517 0.000058864 -0.000011800 19 1 0.000051810 -0.000064951 0.000023418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169210 RMS 0.001469526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006215390 RMS 0.000841696 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.37D-05 DEPred=-5.71D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 1.4270D+00 1.5275D-01 Trust test= 9.41D-01 RLast= 5.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.01228 0.01413 0.01538 0.01878 Eigenvalues --- 0.02107 0.02367 0.02565 0.02649 0.02790 Eigenvalues --- 0.02968 0.03353 0.03463 0.04206 0.07625 Eigenvalues --- 0.10408 0.10993 0.11331 0.11410 0.11559 Eigenvalues --- 0.11812 0.12436 0.13053 0.15146 0.17168 Eigenvalues --- 0.18169 0.18819 0.19736 0.22976 0.27018 Eigenvalues --- 0.29625 0.31305 0.34164 0.35135 0.35220 Eigenvalues --- 0.35267 0.36352 0.37174 0.37558 0.37835 Eigenvalues --- 0.38146 0.39734 0.42284 0.43345 0.52360 Eigenvalues --- 0.56773 0.60711 0.61826 0.741301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.75905668D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96443 0.03557 Iteration 1 RMS(Cart)= 0.01657800 RMS(Int)= 0.00007296 Iteration 2 RMS(Cart)= 0.00011508 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80122 -0.00002 -0.00013 0.00040 0.00027 2.80149 R2 2.92381 0.00070 -0.00027 0.00233 0.00206 2.92587 R3 4.35612 0.00481 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00622 0.00000 0.00000 0.00000 3.67308 R5 2.67358 -0.00013 0.00002 -0.00004 -0.00002 2.67356 R6 2.61732 -0.00011 -0.00004 0.00023 0.00020 2.61752 R7 2.05236 0.00002 0.00000 0.00008 0.00007 2.05243 R8 2.79409 0.00005 -0.00006 -0.00019 -0.00025 2.79384 R9 2.05426 0.00001 -0.00002 0.00009 0.00007 2.05433 R10 2.80849 0.00001 -0.00005 -0.00038 -0.00043 2.80805 R11 2.54476 -0.00008 0.00001 -0.00010 -0.00009 2.54467 R12 2.79433 -0.00013 -0.00007 0.00028 0.00021 2.79454 R13 2.53861 -0.00003 0.00001 -0.00026 -0.00025 2.53837 R14 2.66361 0.00014 -0.00007 0.00070 0.00063 2.66424 R15 2.05078 0.00001 -0.00002 0.00010 0.00008 2.05087 R16 2.05003 0.00000 0.00000 -0.00001 0.00000 2.05002 R17 2.05031 -0.00002 0.00000 -0.00007 -0.00007 2.05024 R18 2.05211 -0.00005 0.00000 -0.00006 -0.00007 2.05204 R19 2.05191 -0.00004 -0.00001 -0.00002 -0.00003 2.05188 R20 2.05104 -0.00001 0.00000 0.00003 0.00003 2.05107 A1 1.98491 0.00009 0.00008 -0.00044 -0.00036 1.98455 A2 2.05579 -0.00006 0.00030 -0.00179 -0.00149 2.05431 A3 2.07165 -0.00006 0.00000 0.00007 0.00006 2.07171 A4 2.08586 0.00006 0.00001 0.00053 0.00054 2.08641 A5 2.10104 -0.00002 -0.00005 -0.00028 -0.00033 2.10071 A6 2.08128 -0.00008 -0.00013 0.00176 0.00161 2.08289 A7 2.06375 0.00008 0.00007 0.00122 0.00129 2.06504 A8 2.02696 0.00002 0.00007 0.00039 0.00046 2.02742 A9 1.99529 0.00014 0.00003 -0.00019 -0.00020 1.99508 A10 2.11211 -0.00005 -0.00002 0.00123 0.00123 2.11335 A11 2.17435 -0.00009 -0.00003 -0.00128 -0.00129 2.17306 A12 1.98333 -0.00011 -0.00008 -0.00048 -0.00061 1.98272 A13 2.20064 0.00001 0.00012 -0.00056 -0.00043 2.20021 A14 2.09896 0.00010 -0.00004 0.00085 0.00082 2.09977 A15 1.62872 -0.00019 0.00019 0.00261 0.00279 1.63152 A16 1.78796 0.00025 0.00002 0.00007 0.00009 1.78805 A17 1.71787 -0.00006 0.00006 -0.00243 -0.00238 1.71549 A18 2.06638 -0.00009 -0.00013 -0.00272 -0.00287 2.06351 A19 2.03493 0.00012 -0.00001 0.00138 0.00138 2.03631 A20 2.07917 -0.00003 0.00002 0.00125 0.00128 2.08044 A21 2.03627 0.00014 -0.00004 0.00044 0.00039 2.03666 A22 2.11967 -0.00012 -0.00002 -0.00016 -0.00018 2.11949 A23 2.10683 -0.00002 0.00002 0.00048 0.00050 2.10733 A24 2.13413 0.00004 0.00005 -0.00019 -0.00014 2.13398 A25 2.11326 0.00006 -0.00001 0.00096 0.00094 2.11420 A26 2.03579 -0.00010 -0.00003 -0.00076 -0.00080 2.03500 A27 2.11390 0.00005 -0.00003 0.00102 0.00099 2.11489 A28 2.13264 0.00004 0.00005 -0.00045 -0.00040 2.13224 A29 2.03654 -0.00009 -0.00002 -0.00059 -0.00062 2.03593 D1 -1.63638 0.00029 -0.00030 0.00391 0.00361 -1.63277 D2 -1.38719 0.00029 0.00021 -0.00014 0.00008 -1.38711 D3 0.70789 0.00019 0.00013 -0.00221 -0.00208 0.70581 D4 2.84508 0.00022 0.00018 -0.00171 -0.00153 2.84354 D5 -0.58904 -0.00006 -0.00017 0.00341 0.00324 -0.58580 D6 3.06011 -0.00010 -0.00022 -0.00384 -0.00405 3.05605 D7 2.78819 0.00002 0.00007 0.00192 0.00199 2.79018 D8 0.15415 -0.00002 0.00002 -0.00532 -0.00530 0.14885 D9 0.03301 0.00012 0.00001 0.00354 0.00356 0.03657 D10 -2.89424 0.00010 0.00019 -0.00042 -0.00023 -2.89447 D11 2.93685 0.00005 -0.00022 0.00516 0.00494 2.94179 D12 0.00961 0.00003 -0.00005 0.00120 0.00115 0.01076 D13 0.45894 -0.00003 -0.00001 -0.01492 -0.01493 0.44401 D14 -2.73774 0.00000 -0.00021 -0.01947 -0.01969 -2.75743 D15 3.10336 0.00003 0.00004 -0.00760 -0.00756 3.09580 D16 -0.09332 0.00006 -0.00017 -0.01215 -0.01232 -0.10564 D17 0.16671 0.00014 0.00030 0.01842 0.01872 0.18544 D18 -2.95040 0.00014 0.00023 0.02731 0.02753 -2.92286 D19 -2.91753 0.00011 0.00052 0.02307 0.02358 -2.89395 D20 0.24854 0.00011 0.00044 0.03195 0.03239 0.28094 D21 -3.07998 0.00002 0.00052 0.00889 0.00941 -3.07058 D22 0.06424 0.00000 0.00035 0.00699 0.00735 0.07159 D23 0.00063 0.00006 0.00029 0.00390 0.00418 0.00481 D24 -3.13833 0.00004 0.00012 0.00200 0.00212 -3.13621 D25 1.13125 0.00010 -0.00040 -0.01077 -0.01117 1.12008 D26 -0.71988 -0.00006 -0.00050 -0.01177 -0.01227 -0.73215 D27 2.89647 -0.00005 -0.00025 -0.01194 -0.01218 2.88428 D28 -2.03324 0.00010 -0.00033 -0.01910 -0.01944 -2.05268 D29 2.39880 -0.00006 -0.00043 -0.02011 -0.02053 2.37827 D30 -0.26803 -0.00005 -0.00017 -0.02027 -0.02045 -0.28848 D31 -3.10629 0.00001 0.00021 0.00041 0.00062 -3.10567 D32 0.05139 0.00005 0.00048 0.00198 0.00246 0.05384 D33 0.06127 0.00001 0.00013 0.00985 0.00999 0.07126 D34 -3.06424 0.00005 0.00040 0.01142 0.01182 -3.05241 D35 -1.12824 0.00012 0.00016 -0.00230 -0.00214 -1.13038 D36 1.80069 0.00012 -0.00002 0.00155 0.00153 1.80222 D37 0.63033 0.00001 0.00034 -0.00006 0.00027 0.63061 D38 -2.72393 0.00001 0.00016 0.00378 0.00395 -2.71998 D39 -2.99822 0.00004 0.00007 0.00011 0.00017 -2.99804 D40 -0.06929 0.00005 -0.00011 0.00395 0.00385 -0.06545 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.071358 0.001800 NO RMS Displacement 0.016580 0.001200 NO Predicted change in Energy=-8.542639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.553101 0.509536 -0.706758 2 8 0 -2.870239 0.041613 -0.212841 3 8 0 -0.661681 -0.623502 -1.271415 4 6 0 -0.507762 -0.377389 1.737643 5 6 0 -0.169261 0.842709 1.106453 6 6 0 1.093002 0.937371 0.342576 7 6 0 1.588242 -0.360940 -0.183915 8 6 0 0.608334 -1.461766 -0.062122 9 6 0 -0.132843 -1.565685 1.132679 10 1 0 -1.229876 -0.378324 2.548915 11 1 0 -0.535802 1.768303 1.543170 12 1 0 0.807748 -2.357764 -0.641118 13 1 0 -0.553502 -2.516132 1.443391 14 6 0 1.673706 2.128676 0.104137 15 1 0 2.563973 2.226899 -0.508128 16 1 0 1.267216 3.045016 0.521568 17 6 0 2.807810 -0.592691 -0.697001 18 1 0 3.075796 -1.568466 -1.090739 19 1 0 3.577480 0.172048 -0.725810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482484 0.000000 3 O 1.548303 2.537850 0.000000 4 C 2.802583 3.092128 3.023028 0.000000 5 C 2.305158 3.110880 2.836637 1.414787 0.000000 6 C 2.878542 4.100994 2.849597 2.497449 1.478438 7 C 3.301383 4.476711 2.512717 2.843569 2.490509 8 C 2.995561 3.792536 1.943711 2.379222 2.698300 9 C 3.115639 3.447777 2.635725 1.385133 2.408812 10 H 3.390012 3.239512 3.870126 1.086099 2.167146 11 H 2.771564 3.393321 3.695736 2.154670 1.087106 12 H 3.714745 4.412258 2.358848 3.363177 3.775126 13 H 3.844087 3.827850 3.311182 2.159374 3.397496 14 C 3.700195 5.010363 3.862727 3.702365 2.460666 15 H 4.465321 5.864583 4.371755 4.611005 3.463153 16 H 3.986431 5.165106 4.515911 4.042553 2.693643 17 C 4.498060 5.733846 3.516855 4.119085 3.765072 18 H 5.088440 6.222410 3.859318 4.718082 4.601284 19 H 5.141704 6.469407 4.347537 4.802050 4.224339 6 7 8 9 10 6 C 0.000000 7 C 1.485957 0.000000 8 C 2.480835 1.478807 0.000000 9 C 2.896938 2.479307 1.409855 0.000000 10 H 3.463344 3.925614 3.371999 2.149193 0.000000 11 H 2.187437 3.468150 3.784092 3.383246 2.470075 12 H 3.450644 2.192148 1.085272 2.158346 4.271581 13 H 3.981137 3.446744 2.174424 1.084825 2.499977 14 C 1.346580 2.507682 3.748857 4.239083 4.548932 15 H 2.133152 2.784615 4.198773 4.934447 5.525034 16 H 2.122394 3.493036 4.591939 4.857179 4.697325 17 C 2.522375 1.343247 2.448685 3.597483 5.185058 18 H 3.502154 2.119733 2.675408 3.903711 5.762146 19 H 2.810658 2.129506 3.453355 4.498911 5.842722 11 12 13 14 15 11 H 0.000000 12 H 4.858053 0.000000 13 H 4.285633 2.494646 0.000000 14 C 2.661317 4.629626 5.322433 0.000000 15 H 3.745230 4.911329 6.001952 1.084939 0.000000 16 H 2.434038 5.545537 5.923777 1.085892 1.846935 17 C 4.666091 2.668118 4.424852 3.055136 2.836410 18 H 5.578095 2.443193 4.526775 4.130672 3.873783 19 H 4.961390 3.752138 5.384864 2.853342 2.301520 16 17 18 19 16 H 0.000000 17 C 4.134157 0.000000 18 H 5.211019 1.085810 0.000000 19 H 3.891942 1.085380 1.847770 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 16 0 -1.505931 0.551488 -0.718150 2 8 0 -2.840022 0.128769 -0.229000 3 8 0 -0.653431 -0.610568 -1.283934 4 6 0 -0.498932 -0.378789 1.726233 5 6 0 -0.116041 0.830475 1.099576 6 6 0 1.150793 0.882884 0.339205 7 6 0 1.601443 -0.430512 -0.189919 8 6 0 0.583093 -1.496523 -0.073932 9 6 0 -0.164449 -1.577775 1.118659 10 1 0 -1.222782 -0.356675 2.535654 11 1 0 -0.450948 1.767119 1.538135 12 1 0 0.752395 -2.397294 -0.655107 13 1 0 -0.619109 -2.513731 1.425441 14 6 0 1.773680 2.053705 0.105827 15 1 0 2.668474 2.122322 -0.503869 16 1 0 1.398575 2.982562 0.524972 17 6 0 2.813460 -0.703541 -0.700589 18 1 0 3.047993 -1.686991 -1.096573 19 1 0 3.609633 0.033721 -0.725138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6168174 0.9031407 0.8254110 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 717.0868610175 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= 7.57D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007461 0.000134 -0.002132 Ang= -0.89 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) = -858.164719259 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 16 -0.003096555 -0.000640365 -0.003792712 2 8 0.000129344 0.000035345 -0.000099645 3 8 -0.003896613 0.002504916 -0.003683816 4 6 0.000276887 -0.000148623 0.000041814 5 6 0.002835038 0.000775899 0.003683101 6 6 0.000005909 -0.000191478 0.000097513 7 6 -0.000066483 -0.000009060 0.000178377 8 6 0.003704114 -0.002507726 0.003528771 9 6 0.000076451 0.000130532 0.000143189 10 1 -0.000028507 -0.000002006 -0.000059558 11 1 -0.000023396 -0.000032262 -0.000021277 12 1 0.000058845 0.000002700 0.000085711 13 1 -0.000029402 0.000007966 -0.000031859 14 6 0.000085141 -0.000001018 0.000009072 15 1 0.000041697 -0.000056649 0.000007461 16 1 -0.000033073 -0.000003615 0.000015257 17 6 0.000011797 0.000097323 -0.000100910 18 1 -0.000013545 -0.000029872 0.000033890 19 1 -0.000037649 0.000067994 -0.000034380 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896613 RMS 0.001416659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005970832 RMS 0.000824047 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.05D-06 DEPred=-8.54D-06 R= 2.40D-01 Trust test= 2.40D-01 RLast= 7.61D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00425 0.01233 0.01389 0.01528 0.01875 Eigenvalues --- 0.02109 0.02354 0.02565 0.02655 0.02778 Eigenvalues --- 0.02966 0.03360 0.03463 0.04278 0.07629 Eigenvalues --- 0.10369 0.10985 0.11327 0.11431 0.11538 Eigenvalues --- 0.11775 0.12302 0.13095 0.15055 0.16923 Eigenvalues --- 0.17946 0.18464 0.19731 0.21277 0.26878 Eigenvalues --- 0.29710 0.30762 0.33641 0.35101 0.35216 Eigenvalues --- 0.35278 0.36274 0.37165 0.37561 0.37824 Eigenvalues --- 0.38138 0.38296 0.42299 0.42974 0.52117 Eigenvalues --- 0.56376 0.60745 0.61826 0.743011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.16071789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52928 0.47998 -0.00926 Iteration 1 RMS(Cart)= 0.00911070 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80149 -0.00016 -0.00009 0.00015 0.00006 2.80155 R2 2.92587 0.00008 -0.00090 0.00126 0.00037 2.92623 R3 4.35612 0.00494 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00597 0.00000 0.00000 0.00000 3.67308 R5 2.67356 0.00000 0.00001 0.00005 0.00005 2.67361 R6 2.61752 -0.00020 -0.00008 -0.00026 -0.00035 2.61718 R7 2.05243 -0.00003 -0.00003 0.00003 -0.00001 2.05242 R8 2.79384 -0.00008 0.00013 -0.00001 0.00013 2.79397 R9 2.05433 -0.00003 -0.00003 -0.00004 -0.00007 2.05426 R10 2.80805 -0.00023 0.00022 -0.00010 0.00012 2.80817 R11 2.54467 -0.00002 0.00004 -0.00010 -0.00006 2.54461 R12 2.79454 -0.00007 -0.00008 -0.00016 -0.00024 2.79430 R13 2.53837 -0.00002 0.00011 -0.00003 0.00008 2.53845 R14 2.66424 -0.00006 -0.00028 0.00033 0.00005 2.66430 R15 2.05087 -0.00004 -0.00003 -0.00005 -0.00009 2.05078 R16 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R17 2.05024 0.00003 0.00003 0.00000 0.00004 2.05027 R18 2.05204 0.00002 0.00003 -0.00004 0.00000 2.05204 R19 2.05188 0.00001 0.00001 -0.00002 -0.00001 2.05187 R20 2.05107 0.00002 -0.00001 -0.00001 -0.00002 2.05105 A1 1.98455 -0.00007 0.00015 -0.00006 0.00009 1.98464 A2 2.05431 0.00012 0.00062 -0.00018 0.00045 2.05475 A3 2.07171 0.00004 -0.00003 -0.00005 -0.00008 2.07163 A4 2.08641 -0.00002 -0.00026 0.00024 -0.00002 2.08638 A5 2.10071 -0.00003 0.00017 -0.00036 -0.00019 2.10053 A6 2.08289 -0.00011 -0.00072 -0.00103 -0.00175 2.08114 A7 2.06504 0.00001 -0.00063 0.00041 -0.00021 2.06483 A8 2.02742 0.00007 -0.00023 0.00037 0.00014 2.02756 A9 1.99508 0.00005 0.00009 0.00013 0.00023 1.99531 A10 2.11335 0.00010 -0.00058 0.00019 -0.00039 2.11295 A11 2.17306 -0.00015 0.00061 -0.00028 0.00033 2.17339 A12 1.98272 0.00000 0.00031 0.00013 0.00045 1.98318 A13 2.20021 -0.00016 0.00017 -0.00050 -0.00033 2.19988 A14 2.09977 0.00016 -0.00037 0.00038 0.00000 2.09977 A15 1.63152 -0.00006 -0.00136 0.00089 -0.00047 1.63105 A16 1.78805 0.00008 -0.00005 0.00062 0.00057 1.78862 A17 1.71549 0.00004 0.00111 -0.00112 -0.00001 1.71548 A18 2.06351 -0.00005 0.00139 -0.00081 0.00058 2.06409 A19 2.03631 0.00002 -0.00065 0.00028 -0.00037 2.03594 A20 2.08044 -0.00001 -0.00061 0.00034 -0.00027 2.08017 A21 2.03666 -0.00001 -0.00017 0.00016 -0.00001 2.03665 A22 2.11949 0.00000 0.00009 -0.00027 -0.00018 2.11931 A23 2.10733 0.00000 -0.00024 0.00004 -0.00020 2.10713 A24 2.13398 -0.00005 0.00006 0.00000 0.00006 2.13404 A25 2.11420 -0.00001 -0.00044 0.00022 -0.00022 2.11399 A26 2.03500 0.00006 0.00038 -0.00022 0.00016 2.03516 A27 2.11489 0.00000 -0.00046 0.00020 -0.00026 2.11463 A28 2.13224 -0.00005 0.00018 -0.00002 0.00016 2.13240 A29 2.03593 0.00006 0.00030 -0.00019 0.00011 2.03604 D1 -1.63277 -0.00012 -0.00162 -0.00152 -0.00314 -1.63591 D2 -1.38711 0.00005 -0.00009 0.00289 0.00280 -1.38431 D3 0.70581 0.00000 0.00095 0.00243 0.00338 0.70919 D4 2.84354 0.00003 0.00068 0.00259 0.00327 2.84681 D5 -0.58580 -0.00009 -0.00148 -0.00204 -0.00352 -0.58933 D6 3.05605 -0.00004 0.00197 -0.00162 0.00035 3.05640 D7 2.79018 -0.00001 -0.00096 -0.00119 -0.00215 2.78803 D8 0.14885 0.00004 0.00249 -0.00077 0.00172 0.15057 D9 0.03657 0.00002 -0.00168 0.00027 -0.00141 0.03516 D10 -2.89447 0.00007 0.00006 0.00063 0.00070 -2.89377 D11 2.94179 -0.00006 -0.00227 -0.00050 -0.00277 2.93902 D12 0.01076 -0.00001 -0.00053 -0.00014 -0.00067 0.01009 D13 0.44401 0.00010 0.00703 0.00261 0.00964 0.45365 D14 -2.75743 0.00008 0.00933 0.00331 0.01264 -2.74480 D15 3.09580 0.00003 0.00355 0.00222 0.00576 3.10157 D16 -0.10564 0.00001 0.00584 0.00292 0.00876 -0.09688 D17 0.18544 -0.00005 -0.00889 -0.00138 -0.01027 0.17517 D18 -2.92286 -0.00009 -0.01302 -0.00174 -0.01476 -2.93762 D19 -2.89395 -0.00004 -0.01124 -0.00212 -0.01336 -2.90731 D20 0.28094 -0.00008 -0.01536 -0.00249 -0.01785 0.26309 D21 -3.07058 -0.00002 -0.00456 -0.00077 -0.00533 -3.07591 D22 0.07159 0.00000 -0.00355 -0.00062 -0.00417 0.06741 D23 0.00481 -0.00004 -0.00205 0.00002 -0.00202 0.00279 D24 -3.13621 -0.00001 -0.00103 0.00017 -0.00086 -3.13707 D25 1.12008 0.00001 0.00536 0.00092 0.00628 1.12637 D26 -0.73215 -0.00004 0.00591 -0.00014 0.00577 -0.72639 D27 2.88428 0.00003 0.00580 0.00017 0.00596 2.89025 D28 -2.05268 0.00004 0.00923 0.00124 0.01048 -2.04220 D29 2.37827 -0.00001 0.00978 0.00019 0.00996 2.38823 D30 -0.28848 0.00006 0.00967 0.00049 0.01016 -0.27832 D31 -3.10567 -0.00001 -0.00035 -0.00059 -0.00093 -3.10660 D32 0.05384 -0.00003 -0.00128 -0.00038 -0.00166 0.05219 D33 0.07126 -0.00005 -0.00473 -0.00097 -0.00570 0.06556 D34 -3.05241 -0.00007 -0.00567 -0.00076 -0.00643 -3.05884 D35 -1.13038 0.00009 0.00097 -0.00031 0.00066 -1.12972 D36 1.80222 0.00004 -0.00071 -0.00071 -0.00143 1.80079 D37 0.63061 0.00005 -0.00022 0.00085 0.00063 0.63124 D38 -2.71998 0.00000 -0.00190 0.00044 -0.00146 -2.72144 D39 -2.99804 -0.00001 -0.00010 0.00051 0.00041 -2.99764 D40 -0.06545 -0.00006 -0.00178 0.00010 -0.00168 -0.06712 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.037226 0.001800 NO RMS Displacement 0.009112 0.001200 NO Predicted change in Energy=-4.853058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.552497 0.504314 -0.713071 2 8 0 -2.871030 0.040220 -0.219168 3 8 0 -0.661151 -0.632470 -1.270802 4 6 0 -0.509431 -0.374406 1.737599 5 6 0 -0.172723 0.843949 1.102040 6 6 0 1.093102 0.937244 0.343780 7 6 0 1.587422 -0.360901 -0.184160 8 6 0 0.609904 -1.463111 -0.057349 9 6 0 -0.131141 -1.564049 1.137823 10 1 0 -1.233583 -0.373869 2.547048 11 1 0 -0.541669 1.770330 1.534957 12 1 0 0.811438 -2.361062 -0.632488 13 1 0 -0.550704 -2.514052 1.451365 14 6 0 1.679370 2.127522 0.114169 15 1 0 2.575313 2.225048 -0.489908 16 1 0 1.272333 3.043523 0.531810 17 6 0 2.803329 -0.589992 -0.707145 18 1 0 3.070994 -1.566083 -1.100304 19 1 0 3.569964 0.177357 -0.745509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482515 0.000000 3 O 1.548496 2.538112 0.000000 4 C 2.804624 3.094835 3.023259 0.000000 5 C 2.305158 3.110053 2.837033 1.414813 0.000000 6 C 2.881589 4.103157 2.854519 2.496251 1.478505 7 C 3.299611 4.476596 2.512095 2.844315 2.490800 8 C 2.996116 3.795141 1.943711 2.379081 2.698002 9 C 3.118363 3.452839 2.636328 1.384950 2.408623 10 H 3.391354 3.241088 3.869177 1.086096 2.167153 11 H 2.770956 3.390598 3.695946 2.154529 1.087070 12 H 3.715516 4.415604 2.358811 3.362857 3.774819 13 H 3.846934 3.833914 3.311003 2.159101 3.397214 14 C 3.709999 5.017378 3.874757 3.699462 2.460427 15 H 4.477671 5.874472 4.387472 4.608101 3.463154 16 H 3.997120 5.172161 4.527769 4.038669 2.692856 17 C 4.491187 5.730064 3.510290 4.122818 3.766461 18 H 5.080666 6.218059 3.850924 4.721571 4.602204 19 H 5.132988 6.463919 4.339826 4.807466 4.226759 6 7 8 9 10 6 C 0.000000 7 C 1.486018 0.000000 8 C 2.481146 1.478678 0.000000 9 C 2.895814 2.479650 1.409884 0.000000 10 H 3.462206 3.926542 3.371614 2.148912 0.000000 11 H 2.187559 3.468506 3.783742 3.382948 2.469952 12 H 3.451268 2.191756 1.085226 2.158167 4.270889 13 H 3.979985 3.447113 2.174330 1.084826 2.499445 14 C 1.346549 2.507928 3.750443 4.237159 4.545454 15 H 2.133173 2.785057 4.201482 4.932713 5.521337 16 H 2.122237 3.493135 4.593002 4.854556 4.692480 17 C 2.522255 1.343289 2.448608 3.600529 5.189715 18 H 3.502011 2.119616 2.674943 3.906775 5.766623 19 H 2.810485 2.129626 3.453499 4.503068 5.849688 11 12 13 14 15 11 H 0.000000 12 H 4.857686 0.000000 13 H 4.285207 2.494250 0.000000 14 C 2.660684 4.632299 5.320294 0.000000 15 H 3.744653 4.915688 5.999966 1.084958 0.000000 16 H 2.432679 5.547752 5.920784 1.085891 1.847042 17 C 4.667671 2.666438 4.428398 3.053314 2.832602 18 H 5.579211 2.440582 4.530603 4.129683 3.871816 19 H 4.964234 3.750442 5.389791 2.848954 2.290786 16 17 18 19 16 H 0.000000 17 C 4.132964 0.000000 18 H 5.210321 1.085805 0.000000 19 H 3.889159 1.085370 1.847819 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 16 0 -1.505050 0.546432 -0.725047 2 8 0 -2.840780 0.134079 -0.231445 3 8 0 -0.656288 -0.625137 -1.277199 4 6 0 -0.499155 -0.361648 1.730454 5 6 0 -0.116008 0.840795 1.090902 6 6 0 1.153481 0.883600 0.334238 7 6 0 1.599392 -0.434180 -0.188132 8 6 0 0.580961 -1.498390 -0.058735 9 6 0 -0.165015 -1.566914 1.135669 10 1 0 -1.223899 -0.330853 2.538787 11 1 0 -0.450474 1.782008 1.519819 12 1 0 0.749399 -2.405437 -0.630234 13 1 0 -0.620424 -2.499292 1.452086 14 6 0 1.784392 2.050133 0.101116 15 1 0 2.684206 2.111648 -0.501947 16 1 0 1.411493 2.982348 0.514737 17 6 0 2.806554 -0.710770 -0.708405 18 1 0 3.037888 -1.697702 -1.097535 19 1 0 3.601542 0.027076 -0.748439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6148809 0.9022523 0.8256195 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 716.9621355859 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= 7.58D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003841 -0.000240 0.000967 Ang= 0.45 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) = -858.164723170 A.U. after 11 cycles NFock= 11 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 16 -0.003000570 -0.000812559 -0.003629603 2 8 0.000146439 0.000067399 -0.000098116 3 8 -0.003859392 0.002577122 -0.003637671 4 6 -0.000016489 -0.000041950 -0.000041140 5 6 0.002896596 0.000754860 0.003696555 6 6 -0.000034295 -0.000045635 0.000021811 7 6 -0.000005105 0.000015422 0.000017309 8 6 0.003831202 -0.002514180 0.003706590 9 6 0.000009151 0.000015750 -0.000027196 10 1 0.000004984 -0.000001760 -0.000005730 11 1 0.000004257 -0.000005221 0.000002913 12 1 0.000019644 0.000006863 0.000019782 13 1 0.000004457 -0.000005841 -0.000001270 14 6 0.000002789 -0.000002276 -0.000002083 15 1 -0.000009470 0.000009580 -0.000014900 16 1 0.000007071 -0.000004930 0.000008861 17 6 -0.000006369 -0.000009074 -0.000022028 18 1 -0.000004372 0.000004441 -0.000005873 19 1 0.000009472 -0.000008012 0.000011790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859392 RMS 0.001420506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005876579 RMS 0.000801374 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.91D-06 DEPred=-4.85D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.4270D+00 1.2783D-01 Trust test= 8.06D-01 RLast= 4.26D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00450 0.01234 0.01392 0.01557 0.01871 Eigenvalues --- 0.02103 0.02399 0.02566 0.02651 0.02799 Eigenvalues --- 0.02967 0.03380 0.03463 0.04533 0.07630 Eigenvalues --- 0.10385 0.10997 0.11331 0.11433 0.11562 Eigenvalues --- 0.11861 0.12440 0.13131 0.15337 0.17240 Eigenvalues --- 0.18259 0.18777 0.19751 0.22099 0.27080 Eigenvalues --- 0.29485 0.31141 0.33990 0.35122 0.35214 Eigenvalues --- 0.35278 0.36341 0.37175 0.37561 0.37837 Eigenvalues --- 0.38143 0.39182 0.42358 0.43823 0.52460 Eigenvalues --- 0.56201 0.60662 0.61824 0.739671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.94978277D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77546 0.12109 0.08128 0.02217 Iteration 1 RMS(Cart)= 0.00066044 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80155 -0.00018 -0.00012 -0.00015 -0.00028 2.80127 R2 2.92623 -0.00003 -0.00046 0.00023 -0.00024 2.92600 R3 4.35612 0.00475 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00588 0.00000 0.00000 0.00000 3.67308 R5 2.67361 0.00003 0.00000 0.00002 0.00002 2.67363 R6 2.61718 -0.00002 0.00003 -0.00008 -0.00005 2.61713 R7 2.05242 -0.00001 -0.00001 -0.00001 -0.00002 2.05241 R8 2.79397 -0.00006 -0.00004 -0.00011 -0.00015 2.79382 R9 2.05426 0.00000 0.00000 -0.00001 -0.00002 2.05425 R10 2.80817 -0.00004 -0.00001 -0.00012 -0.00013 2.80804 R11 2.54461 0.00000 0.00003 0.00000 0.00003 2.54464 R12 2.79430 -0.00002 -0.00001 -0.00006 -0.00007 2.79423 R13 2.53845 0.00001 0.00002 0.00000 0.00001 2.53846 R14 2.66430 -0.00006 -0.00012 -0.00002 -0.00014 2.66416 R15 2.05078 -0.00001 0.00000 -0.00002 -0.00002 2.05076 R16 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R17 2.05027 0.00000 0.00000 0.00000 0.00000 2.05028 R18 2.05204 0.00000 0.00000 -0.00001 0.00000 2.05203 R19 2.05187 0.00000 0.00000 -0.00001 -0.00001 2.05187 R20 2.05105 0.00000 0.00000 0.00000 0.00000 2.05106 A1 1.98464 0.00001 0.00007 0.00000 0.00007 1.98471 A2 2.05475 0.00002 0.00024 -0.00004 0.00020 2.05495 A3 2.07163 0.00001 0.00001 0.00008 0.00009 2.07172 A4 2.08638 -0.00001 -0.00005 0.00000 -0.00005 2.08634 A5 2.10053 -0.00001 0.00004 -0.00004 0.00000 2.10053 A6 2.08114 0.00000 0.00015 -0.00004 0.00011 2.08125 A7 2.06483 0.00000 -0.00004 0.00006 0.00001 2.06484 A8 2.02756 0.00000 -0.00003 0.00010 0.00006 2.02762 A9 1.99531 -0.00001 -0.00001 0.00009 0.00009 1.99540 A10 2.11295 0.00000 -0.00005 0.00002 -0.00003 2.11293 A11 2.17339 0.00001 0.00004 -0.00013 -0.00009 2.17330 A12 1.98318 0.00001 -0.00009 0.00005 -0.00004 1.98313 A13 2.19988 0.00002 0.00020 -0.00009 0.00010 2.19998 A14 2.09977 -0.00003 -0.00011 0.00005 -0.00006 2.09971 A15 1.63105 0.00001 -0.00007 -0.00013 -0.00020 1.63085 A16 1.78862 -0.00005 -0.00013 0.00000 -0.00012 1.78850 A17 1.71548 0.00003 0.00028 0.00026 0.00054 1.71602 A18 2.06409 0.00003 0.00008 -0.00001 0.00007 2.06416 A19 2.03594 -0.00004 -0.00007 -0.00007 -0.00014 2.03581 A20 2.08017 0.00001 -0.00006 0.00002 -0.00004 2.08013 A21 2.03665 -0.00003 -0.00006 0.00003 -0.00003 2.03662 A22 2.11931 0.00002 0.00005 0.00001 0.00005 2.11936 A23 2.10713 0.00001 0.00001 -0.00001 0.00000 2.10713 A24 2.13404 0.00001 0.00003 0.00001 0.00005 2.13409 A25 2.11399 -0.00001 -0.00006 0.00003 -0.00002 2.11396 A26 2.03516 0.00000 0.00003 -0.00005 -0.00002 2.03514 A27 2.11463 -0.00001 -0.00007 0.00003 -0.00004 2.11460 A28 2.13240 0.00001 0.00004 0.00000 0.00004 2.13244 A29 2.03604 0.00000 0.00002 -0.00003 -0.00001 2.03603 D1 -1.63591 -0.00011 0.00014 -0.00044 -0.00029 -1.63620 D2 -1.38431 -0.00007 -0.00050 0.00004 -0.00046 -1.38478 D3 0.70919 -0.00004 -0.00046 -0.00001 -0.00047 0.70872 D4 2.84681 -0.00004 -0.00047 0.00010 -0.00036 2.84645 D5 -0.58933 0.00002 0.00035 0.00026 0.00061 -0.58872 D6 3.05640 0.00000 0.00020 -0.00001 0.00020 3.05659 D7 2.78803 0.00000 0.00032 0.00008 0.00040 2.78843 D8 0.15057 -0.00001 0.00017 -0.00019 -0.00002 0.15055 D9 0.03516 -0.00001 -0.00004 -0.00007 -0.00012 0.03504 D10 -2.89377 -0.00001 -0.00002 -0.00022 -0.00024 -2.89402 D11 2.93902 0.00000 -0.00003 0.00012 0.00009 2.93911 D12 0.01009 0.00000 0.00000 -0.00003 -0.00003 0.01006 D13 0.45365 -0.00001 -0.00062 -0.00023 -0.00086 0.45280 D14 -2.74480 -0.00002 -0.00093 -0.00040 -0.00133 -2.74613 D15 3.10157 0.00000 -0.00049 0.00002 -0.00046 3.10111 D16 -0.09688 -0.00001 -0.00080 -0.00014 -0.00094 -0.09782 D17 0.17517 -0.00002 0.00056 0.00004 0.00059 0.17576 D18 -2.93762 -0.00002 0.00061 -0.00008 0.00053 -2.93709 D19 -2.90731 0.00000 0.00088 0.00020 0.00108 -2.90622 D20 0.26309 -0.00001 0.00093 0.00009 0.00102 0.26411 D21 -3.07591 0.00003 0.00055 0.00036 0.00091 -3.07500 D22 0.06741 0.00002 0.00039 0.00028 0.00067 0.06809 D23 0.00279 0.00001 0.00020 0.00019 0.00039 0.00319 D24 -3.13707 0.00000 0.00005 0.00011 0.00016 -3.13691 D25 1.12637 -0.00004 -0.00051 0.00006 -0.00045 1.12592 D26 -0.72639 0.00000 -0.00034 0.00013 -0.00021 -0.72659 D27 2.89025 0.00000 -0.00023 0.00027 0.00004 2.89029 D28 -2.04220 -0.00004 -0.00055 0.00016 -0.00039 -2.04259 D29 2.38823 0.00001 -0.00038 0.00024 -0.00014 2.38809 D30 -0.27832 0.00000 -0.00027 0.00037 0.00010 -0.27822 D31 -3.10660 0.00001 0.00028 0.00007 0.00034 -3.10626 D32 0.05219 0.00002 0.00042 0.00022 0.00063 0.05282 D33 0.06556 0.00000 0.00033 -0.00005 0.00028 0.06583 D34 -3.05884 0.00001 0.00047 0.00010 0.00056 -3.05828 D35 -1.12972 0.00000 0.00017 0.00004 0.00021 -1.12951 D36 1.80079 0.00001 0.00015 0.00019 0.00034 1.80113 D37 0.63124 0.00000 0.00004 -0.00012 -0.00008 0.63116 D38 -2.72144 0.00000 0.00002 0.00003 0.00005 -2.72138 D39 -2.99764 -0.00001 -0.00007 -0.00029 -0.00035 -2.99799 D40 -0.06712 -0.00001 -0.00009 -0.00013 -0.00022 -0.06735 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003080 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-1.795012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.552451 0.504758 -0.712457 2 8 0 -2.871166 0.040475 -0.219657 3 8 0 -0.660906 -0.631539 -1.270512 4 6 0 -0.509427 -0.374662 1.737587 5 6 0 -0.172384 0.843875 1.102527 6 6 0 1.093154 0.937151 0.343935 7 6 0 1.587534 -0.360921 -0.183931 8 6 0 0.609924 -1.463036 -0.057410 9 6 0 -0.131247 -1.564194 1.137581 10 1 0 -1.233610 -0.374219 2.546996 11 1 0 -0.541118 1.770175 1.535778 12 1 0 0.811669 -2.360919 -0.632559 13 1 0 -0.550875 -2.514251 1.450876 14 6 0 1.678939 2.127525 0.113492 15 1 0 2.574227 2.225178 -0.491538 16 1 0 1.272008 3.043526 0.531228 17 6 0 2.803512 -0.590146 -0.706710 18 1 0 3.070994 -1.566189 -1.100102 19 1 0 3.570461 0.176925 -0.744437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482369 0.000000 3 O 1.548370 2.537942 0.000000 4 C 2.804281 3.095311 3.022845 0.000000 5 C 2.305158 3.110795 2.836691 1.414826 0.000000 6 C 2.881346 4.103352 2.853762 2.496274 1.478428 7 C 3.299734 4.476874 2.511846 2.844233 2.490746 8 C 2.996192 3.795373 1.943711 2.378974 2.698018 9 C 3.118176 3.453145 2.636152 1.384923 2.408675 10 H 3.390914 3.241593 3.868795 1.086088 2.167129 11 H 2.771035 3.391539 3.695652 2.154543 1.087061 12 H 3.715852 4.415932 2.359283 3.362752 3.774863 13 H 3.846763 3.834195 3.310992 2.159111 3.397296 14 C 3.709103 5.016993 3.873342 3.699671 2.460354 15 H 4.476396 5.873597 4.385626 4.608371 3.463078 16 H 3.996207 5.171850 4.526426 4.038914 2.692790 17 C 4.491465 5.730346 3.510239 4.122691 3.766392 18 H 5.080879 6.218184 3.850933 4.721400 4.602117 19 H 5.133491 6.464408 4.339912 4.807304 4.226699 6 7 8 9 10 6 C 0.000000 7 C 1.485949 0.000000 8 C 2.481025 1.478643 0.000000 9 C 2.895817 2.479610 1.409812 0.000000 10 H 3.462225 3.926448 3.371509 2.148883 0.000000 11 H 2.187525 3.468447 3.783755 3.382982 2.469925 12 H 3.451093 2.191626 1.085215 2.158068 4.270798 13 H 3.979991 3.447060 2.174267 1.084828 2.499469 14 C 1.346565 2.507823 3.750217 4.237253 4.545724 15 H 2.133215 2.784976 4.201175 4.932844 5.521700 16 H 2.122236 3.493032 4.592815 4.854675 4.692806 17 C 2.522263 1.343296 2.448541 3.600414 5.189565 18 H 3.501972 2.119598 2.674829 3.906606 5.766432 19 H 2.810613 2.129659 3.453441 4.502902 5.849478 11 12 13 14 15 11 H 0.000000 12 H 4.857742 0.000000 13 H 4.285278 2.494141 0.000000 14 C 2.660686 4.631941 5.320409 0.000000 15 H 3.744651 4.915158 6.000119 1.084959 0.000000 16 H 2.432688 5.547463 5.920942 1.085889 1.847029 17 C 4.667592 2.666191 4.428236 3.053379 2.832828 18 H 5.579116 2.440233 4.530369 4.129667 3.871898 19 H 4.964163 3.750214 5.389550 2.849339 2.291676 16 17 18 19 16 H 0.000000 17 C 4.132985 0.000000 18 H 5.210284 1.085802 0.000000 19 H 3.889423 1.085372 1.847813 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 16 0 -1.505132 0.546866 -0.724217 2 8 0 -2.840962 0.133655 -0.232047 3 8 0 -0.655840 -0.623633 -1.277469 4 6 0 -0.499160 -0.363347 1.730070 5 6 0 -0.115951 0.839801 1.091855 6 6 0 1.153267 0.883433 0.334933 7 6 0 1.599586 -0.433807 -0.188253 8 6 0 0.581329 -1.498262 -0.059909 9 6 0 -0.164804 -1.568006 1.134240 10 1 0 -1.223974 -0.333380 2.538360 11 1 0 -0.450459 1.780548 1.521741 12 1 0 0.750227 -2.404815 -0.632035 13 1 0 -0.620058 -2.500768 1.449755 14 6 0 1.783417 2.050394 0.101799 15 1 0 2.682587 2.112695 -0.502145 16 1 0 1.410376 2.982229 0.516142 17 6 0 2.806901 -0.709874 -0.708467 18 1 0 3.038313 -1.696427 -1.098499 19 1 0 3.602009 0.027910 -0.747329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6150667 0.9023227 0.8256161 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 716.9866792160 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= 7.58D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 0.000017 -0.000099 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) = -858.164723400 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 16 -0.002906192 -0.000687824 -0.003739607 2 8 0.000035436 0.000013733 -0.000009903 3 8 -0.003855899 0.002518070 -0.003697855 4 6 -0.000002112 0.000000166 0.000005551 5 6 0.002856639 0.000698730 0.003750162 6 6 -0.000004294 -0.000003582 0.000001737 7 6 -0.000001322 -0.000000601 0.000000198 8 6 0.003869375 -0.002532137 0.003700062 9 6 0.000005702 -0.000006374 -0.000006318 10 1 -0.000000508 -0.000000789 -0.000000343 11 1 0.000000340 -0.000001291 0.000001160 12 1 -0.000000537 0.000000191 -0.000002123 13 1 -0.000000956 -0.000000986 -0.000002458 14 6 0.000002376 0.000002903 -0.000000643 15 1 0.000000705 -0.000000852 0.000000137 16 1 0.000000785 -0.000000628 0.000003140 17 6 0.000001711 0.000000054 -0.000001444 18 1 -0.000001520 0.000000320 -0.000002320 19 1 0.000000273 0.000000895 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869375 RMS 0.001423948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005918962 RMS 0.000806085 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.30D-07 DEPred=-1.80D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.40D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00450 0.01234 0.01417 0.01541 0.01869 Eigenvalues --- 0.02106 0.02415 0.02566 0.02648 0.02797 Eigenvalues --- 0.02979 0.03379 0.03465 0.04557 0.07631 Eigenvalues --- 0.10396 0.10996 0.11328 0.11428 0.11561 Eigenvalues --- 0.11841 0.12422 0.13107 0.15630 0.17297 Eigenvalues --- 0.18276 0.18685 0.19794 0.21747 0.27238 Eigenvalues --- 0.29219 0.31176 0.34263 0.35135 0.35236 Eigenvalues --- 0.35274 0.36344 0.37184 0.37565 0.37837 Eigenvalues --- 0.38132 0.39411 0.42412 0.44244 0.53355 Eigenvalues --- 0.55743 0.60728 0.61828 0.695301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.83289757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07545 -0.05055 -0.00839 -0.01716 0.00065 Iteration 1 RMS(Cart)= 0.00011128 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80127 -0.00004 -0.00002 -0.00004 -0.00006 2.80121 R2 2.92600 0.00003 0.00002 0.00003 0.00005 2.92605 R3 4.35612 0.00477 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00592 0.00000 0.00000 0.00000 3.67308 R5 2.67363 0.00000 0.00000 0.00001 0.00001 2.67364 R6 2.61713 0.00000 -0.00001 0.00002 0.00001 2.61714 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R8 2.79382 0.00000 -0.00001 0.00000 -0.00001 2.79381 R9 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R10 2.80804 0.00000 -0.00002 0.00000 -0.00001 2.80802 R11 2.54464 0.00000 0.00000 0.00001 0.00001 2.54465 R12 2.79423 0.00000 -0.00001 0.00000 -0.00001 2.79423 R13 2.53846 0.00000 0.00000 0.00000 0.00000 2.53846 R14 2.66416 -0.00001 0.00000 -0.00001 -0.00001 2.66415 R15 2.05076 0.00000 0.00000 0.00001 0.00000 2.05076 R16 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R17 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R20 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 A1 1.98471 0.00000 0.00000 0.00001 0.00001 1.98472 A2 2.05495 0.00000 0.00001 0.00005 0.00005 2.05501 A3 2.07172 -0.00001 0.00001 -0.00001 -0.00001 2.07171 A4 2.08634 0.00000 0.00001 -0.00001 0.00000 2.08633 A5 2.10053 0.00000 -0.00001 0.00002 0.00001 2.10054 A6 2.08125 0.00000 -0.00001 0.00003 0.00002 2.08126 A7 2.06484 0.00000 0.00002 -0.00002 -0.00001 2.06484 A8 2.02762 0.00000 0.00002 -0.00001 0.00000 2.02762 A9 1.99540 0.00000 0.00001 -0.00001 0.00000 1.99540 A10 2.11293 0.00000 0.00001 0.00001 0.00002 2.11295 A11 2.17330 0.00000 -0.00002 0.00000 -0.00002 2.17328 A12 1.98313 -0.00001 0.00000 0.00000 -0.00001 1.98313 A13 2.19998 0.00000 -0.00001 0.00000 -0.00001 2.19997 A14 2.09971 0.00000 0.00001 0.00001 0.00002 2.09973 A15 1.63085 -0.00001 0.00002 -0.00002 0.00000 1.63085 A16 1.78850 0.00000 0.00001 -0.00002 -0.00001 1.78849 A17 1.71602 0.00001 0.00000 0.00001 0.00001 1.71603 A18 2.06416 0.00001 -0.00003 0.00003 0.00000 2.06416 A19 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 A20 2.08013 -0.00001 0.00001 -0.00001 0.00000 2.08013 A21 2.03662 0.00000 0.00000 -0.00001 -0.00001 2.03661 A22 2.11936 0.00000 0.00000 0.00001 0.00000 2.11937 A23 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A24 2.13409 0.00000 0.00000 -0.00001 -0.00001 2.13408 A25 2.11396 0.00000 0.00001 -0.00001 0.00000 2.11396 A26 2.03514 0.00000 -0.00001 0.00002 0.00001 2.03515 A27 2.11460 0.00000 0.00001 -0.00001 0.00000 2.11460 A28 2.13244 0.00000 0.00000 -0.00001 -0.00001 2.13243 A29 2.03603 0.00000 -0.00001 0.00002 0.00001 2.03604 D1 -1.63620 0.00001 -0.00005 0.00003 -0.00002 -1.63622 D2 -1.38478 0.00000 0.00004 0.00002 0.00006 -1.38472 D3 0.70872 0.00001 0.00002 0.00004 0.00006 0.70877 D4 2.84645 0.00001 0.00003 0.00003 0.00006 2.84650 D5 -0.58872 0.00000 0.00001 0.00003 0.00004 -0.58868 D6 3.05659 0.00000 -0.00005 0.00005 0.00001 3.05660 D7 2.78843 0.00000 0.00001 0.00004 0.00005 2.78847 D8 0.15055 0.00000 -0.00005 0.00006 0.00001 0.15056 D9 0.03504 0.00000 0.00002 -0.00001 0.00000 0.03504 D10 -2.89402 0.00001 0.00000 0.00002 0.00002 -2.89400 D11 2.93911 0.00000 0.00002 -0.00002 -0.00001 2.93911 D12 0.01006 0.00000 0.00000 0.00001 0.00001 0.01007 D13 0.45280 0.00000 -0.00007 -0.00002 -0.00009 0.45271 D14 -2.74613 0.00000 -0.00011 -0.00004 -0.00015 -2.74628 D15 3.10111 0.00000 -0.00002 -0.00004 -0.00006 3.10105 D16 -0.09782 0.00000 -0.00006 -0.00006 -0.00012 -0.09794 D17 0.17576 0.00000 0.00010 -0.00001 0.00009 0.17586 D18 -2.93709 0.00000 0.00013 -0.00002 0.00011 -2.93698 D19 -2.90622 0.00000 0.00015 0.00001 0.00016 -2.90606 D20 0.26411 0.00000 0.00018 0.00000 0.00017 0.26428 D21 -3.07500 0.00000 0.00010 0.00000 0.00010 -3.07489 D22 0.06809 0.00000 0.00007 0.00001 0.00009 0.06818 D23 0.00319 0.00000 0.00005 -0.00002 0.00003 0.00322 D24 -3.13691 0.00000 0.00003 -0.00001 0.00002 -3.13690 D25 1.12592 -0.00001 -0.00007 -0.00001 -0.00007 1.12584 D26 -0.72659 0.00000 -0.00008 0.00002 -0.00006 -0.72666 D27 2.89029 0.00000 -0.00005 -0.00001 -0.00006 2.89022 D28 -2.04259 0.00000 -0.00010 0.00001 -0.00009 -2.04268 D29 2.38809 0.00000 -0.00011 0.00003 -0.00008 2.38801 D30 -0.27822 0.00000 -0.00008 0.00000 -0.00008 -0.27830 D31 -3.10626 0.00000 0.00002 0.00003 0.00004 -3.10621 D32 0.05282 0.00000 0.00006 -0.00001 0.00005 0.05287 D33 0.06583 0.00000 0.00005 0.00001 0.00006 0.06589 D34 -3.05828 0.00000 0.00008 -0.00002 0.00007 -3.05821 D35 -1.12951 0.00001 0.00000 0.00001 0.00001 -1.12950 D36 1.80113 0.00001 0.00001 -0.00002 0.00000 1.80113 D37 0.63116 0.00000 0.00002 -0.00001 0.00001 0.63117 D38 -2.72138 0.00000 0.00004 -0.00004 -0.00001 -2.72139 D39 -2.99799 0.00000 -0.00001 0.00002 0.00001 -2.99798 D40 -0.06735 0.00000 0.00000 -0.00001 -0.00001 -0.06735 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-3.514234D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3052 -DE/DX = 0.0048 ! ! R4 R(3,8) 1.9437 -DE/DX = 0.0059 ! ! R5 R(4,5) 1.4148 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3849 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4784 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4859 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3466 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4786 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3433 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4098 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0852 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0848 -DE/DX = 0.0 ! ! R17 R(14,15) 1.085 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0858 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7155 -DE/DX = 0.0 ! ! A2 A(1,3,8) 117.7402 -DE/DX = 0.0 ! ! A3 A(5,4,9) 118.7008 -DE/DX = 0.0 ! ! A4 A(5,4,10) 119.5383 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.3514 -DE/DX = 0.0 ! ! A6 A(4,5,6) 119.2467 -DE/DX = 0.0 ! ! A7 A(4,5,11) 118.3069 -DE/DX = 0.0 ! ! A8 A(6,5,11) 116.1739 -DE/DX = 0.0 ! ! A9 A(5,6,7) 114.3278 -DE/DX = 0.0 ! ! A10 A(5,6,14) 121.0618 -DE/DX = 0.0 ! ! A11 A(7,6,14) 124.5212 -DE/DX = 0.0 ! ! A12 A(6,7,8) 113.6252 -DE/DX = 0.0 ! ! A13 A(6,7,17) 126.0498 -DE/DX = 0.0 ! ! A14 A(8,7,17) 120.3047 -DE/DX = 0.0 ! ! A15 A(3,8,7) 93.4407 -DE/DX = 0.0 ! ! A16 A(3,8,9) 102.4733 -DE/DX = 0.0 ! ! A17 A(3,8,12) 98.3208 -DE/DX = 0.0 ! ! A18 A(7,8,9) 118.2677 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.6431 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.1827 -DE/DX = 0.0 ! ! A21 A(4,9,8) 116.6895 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.4305 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.7297 -DE/DX = 0.0 ! ! A24 A(6,14,15) 122.2742 -DE/DX = 0.0 ! ! A25 A(6,14,16) 121.121 -DE/DX = 0.0 ! ! A26 A(15,14,16) 116.6047 -DE/DX = 0.0 ! ! A27 A(7,17,18) 121.1574 -DE/DX = 0.0 ! ! A28 A(7,17,19) 122.1798 -DE/DX = 0.0 ! ! A29 A(18,17,19) 116.6557 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -93.7474 -DE/DX = 0.0 ! ! D2 D(1,3,8,7) -79.3418 -DE/DX = 0.0 ! ! D3 D(1,3,8,9) 40.6064 -DE/DX = 0.0 ! ! D4 D(1,3,8,12) 163.0893 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -33.7309 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 175.13 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 159.7651 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) 8.626 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 2.0077 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -165.8149 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) 168.3988 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.5762 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 25.9433 -DE/DX = 0.0 ! ! D14 D(4,5,6,14) -157.3414 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 177.6802 -DE/DX = 0.0 ! ! D16 D(11,5,6,14) -5.6045 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 10.0704 -DE/DX = 0.0 ! ! D18 D(5,6,7,17) -168.2829 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) -166.5143 -DE/DX = 0.0 ! ! D20 D(14,6,7,17) 15.1323 -DE/DX = 0.0 ! ! D21 D(5,6,14,15) -176.1843 -DE/DX = 0.0 ! ! D22 D(5,6,14,16) 3.9012 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) 0.1825 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) -179.732 -DE/DX = 0.0 ! ! D25 D(6,7,8,3) 64.5104 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) -41.6306 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) 165.6012 -DE/DX = 0.0 ! ! D28 D(17,7,8,3) -117.0316 -DE/DX = 0.0 ! ! D29 D(17,7,8,9) 136.8274 -DE/DX = 0.0 ! ! D30 D(17,7,8,12) -15.9408 -DE/DX = 0.0 ! ! D31 D(6,7,17,18) -177.9755 -DE/DX = 0.0 ! ! D32 D(6,7,17,19) 3.0263 -DE/DX = 0.0 ! ! D33 D(8,7,17,18) 3.7719 -DE/DX = 0.0 ! ! D34 D(8,7,17,19) -175.2263 -DE/DX = 0.0 ! ! D35 D(3,8,9,4) -64.7162 -DE/DX = 0.0 ! ! D36 D(3,8,9,13) 103.1972 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 36.1627 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) -155.9239 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -171.772 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -3.8586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.552451 0.504758 -0.712457 2 8 0 -2.871166 0.040475 -0.219657 3 8 0 -0.660906 -0.631539 -1.270512 4 6 0 -0.509427 -0.374662 1.737587 5 6 0 -0.172384 0.843875 1.102527 6 6 0 1.093154 0.937151 0.343935 7 6 0 1.587534 -0.360921 -0.183931 8 6 0 0.609924 -1.463036 -0.057410 9 6 0 -0.131247 -1.564194 1.137581 10 1 0 -1.233610 -0.374219 2.546996 11 1 0 -0.541118 1.770175 1.535778 12 1 0 0.811669 -2.360919 -0.632559 13 1 0 -0.550875 -2.514251 1.450876 14 6 0 1.678939 2.127525 0.113492 15 1 0 2.574227 2.225178 -0.491538 16 1 0 1.272008 3.043526 0.531228 17 6 0 2.803512 -0.590146 -0.706710 18 1 0 3.070994 -1.566189 -1.100102 19 1 0 3.570461 0.176925 -0.744437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482369 0.000000 3 O 1.548370 2.537942 0.000000 4 C 2.804281 3.095311 3.022845 0.000000 5 C 2.305158 3.110795 2.836691 1.414826 0.000000 6 C 2.881346 4.103352 2.853762 2.496274 1.478428 7 C 3.299734 4.476874 2.511846 2.844233 2.490746 8 C 2.996192 3.795373 1.943711 2.378974 2.698018 9 C 3.118176 3.453145 2.636152 1.384923 2.408675 10 H 3.390914 3.241593 3.868795 1.086088 2.167129 11 H 2.771035 3.391539 3.695652 2.154543 1.087061 12 H 3.715852 4.415932 2.359283 3.362752 3.774863 13 H 3.846763 3.834195 3.310992 2.159111 3.397296 14 C 3.709103 5.016993 3.873342 3.699671 2.460354 15 H 4.476396 5.873597 4.385626 4.608371 3.463078 16 H 3.996207 5.171850 4.526426 4.038914 2.692790 17 C 4.491465 5.730346 3.510239 4.122691 3.766392 18 H 5.080879 6.218184 3.850933 4.721400 4.602117 19 H 5.133491 6.464408 4.339912 4.807304 4.226699 6 7 8 9 10 6 C 0.000000 7 C 1.485949 0.000000 8 C 2.481025 1.478643 0.000000 9 C 2.895817 2.479610 1.409812 0.000000 10 H 3.462225 3.926448 3.371509 2.148883 0.000000 11 H 2.187525 3.468447 3.783755 3.382982 2.469925 12 H 3.451093 2.191626 1.085215 2.158068 4.270798 13 H 3.979991 3.447060 2.174267 1.084828 2.499469 14 C 1.346565 2.507823 3.750217 4.237253 4.545724 15 H 2.133215 2.784976 4.201175 4.932844 5.521700 16 H 2.122236 3.493032 4.592815 4.854675 4.692806 17 C 2.522263 1.343296 2.448541 3.600414 5.189565 18 H 3.501972 2.119598 2.674829 3.906606 5.766432 19 H 2.810613 2.129659 3.453441 4.502902 5.849478 11 12 13 14 15 11 H 0.000000 12 H 4.857742 0.000000 13 H 4.285278 2.494141 0.000000 14 C 2.660686 4.631941 5.320409 0.000000 15 H 3.744651 4.915158 6.000119 1.084959 0.000000 16 H 2.432688 5.547463 5.920942 1.085889 1.847029 17 C 4.667592 2.666191 4.428236 3.053379 2.832828 18 H 5.579116 2.440233 4.530369 4.129667 3.871898 19 H 4.964163 3.750214 5.389550 2.849339 2.291676 16 17 18 19 16 H 0.000000 17 C 4.132985 0.000000 18 H 5.210284 1.085802 0.000000 19 H 3.889423 1.085372 1.847813 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 16 0 -1.505132 0.546866 -0.724217 2 8 0 -2.840962 0.133655 -0.232047 3 8 0 -0.655840 -0.623633 -1.277469 4 6 0 -0.499160 -0.363347 1.730070 5 6 0 -0.115951 0.839801 1.091855 6 6 0 1.153267 0.883433 0.334933 7 6 0 1.599586 -0.433807 -0.188253 8 6 0 0.581329 -1.498262 -0.059909 9 6 0 -0.164804 -1.568006 1.134240 10 1 0 -1.223974 -0.333380 2.538360 11 1 0 -0.450459 1.780548 1.521741 12 1 0 0.750227 -2.404815 -0.632035 13 1 0 -0.620058 -2.500768 1.449755 14 6 0 1.783417 2.050394 0.101799 15 1 0 2.682587 2.112695 -0.502145 16 1 0 1.410376 2.982229 0.516142 17 6 0 2.806901 -0.709874 -0.708467 18 1 0 3.038313 -1.696427 -1.098499 19 1 0 3.602009 0.027910 -0.747329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6150667 0.9023227 0.8256161 ********************************************************************** 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 -- -89.01949 -19.16751 -19.13349 -10.25323 -10.22430 Alpha occ. eigenvalues -- -10.22164 -10.22029 -10.22017 -10.20716 -10.20234 Alpha occ. eigenvalues -- -10.19838 -8.05957 -6.02415 -6.02181 -6.01841 Alpha occ. eigenvalues -- -1.06416 -0.97818 -0.88004 -0.80228 -0.79175 Alpha occ. eigenvalues -- -0.71554 -0.67361 -0.61542 -0.61372 -0.57489 Alpha occ. eigenvalues -- -0.52393 -0.49782 -0.48896 -0.47369 -0.44652 Alpha occ. eigenvalues -- -0.44025 -0.43726 -0.42601 -0.42246 -0.40356 Alpha occ. eigenvalues -- -0.36953 -0.36165 -0.35363 -0.32838 -0.31369 Alpha occ. eigenvalues -- -0.28666 -0.27227 -0.26642 -0.21325 Alpha virt. eigenvalues -- -0.07489 -0.05997 -0.00113 0.03240 0.07992 Alpha virt. eigenvalues -- 0.08455 0.10253 0.10360 0.10982 0.12820 Alpha virt. eigenvalues -- 0.14560 0.16015 0.16327 0.18427 0.19648 Alpha virt. eigenvalues -- 0.24257 0.25032 0.27277 0.29418 0.32325 Alpha virt. eigenvalues -- 0.32888 0.37080 0.38743 0.39685 0.41718 Alpha virt. eigenvalues -- 0.43376 0.45395 0.47403 0.49658 0.50808 Alpha virt. eigenvalues -- 0.53398 0.55063 0.55745 0.57239 0.58905 Alpha virt. eigenvalues -- 0.60242 0.61986 0.63532 0.64681 0.65568 Alpha virt. eigenvalues -- 0.67242 0.69660 0.69942 0.72910 0.76756 Alpha virt. eigenvalues -- 0.77685 0.80057 0.80775 0.81436 0.83088 Alpha virt. eigenvalues -- 0.83850 0.84533 0.87168 0.88678 0.89675 Alpha virt. eigenvalues -- 0.90048 0.92497 0.93651 0.95423 0.96732 Alpha virt. eigenvalues -- 0.98507 1.00488 1.01294 1.03604 1.07335 Alpha virt. eigenvalues -- 1.07576 1.11477 1.14348 1.15375 1.18176 Alpha virt. eigenvalues -- 1.18588 1.19994 1.23036 1.28974 1.31964 Alpha virt. eigenvalues -- 1.33720 1.35458 1.42305 1.43596 1.46260 Alpha virt. eigenvalues -- 1.50541 1.53153 1.55876 1.62801 1.66286 Alpha virt. eigenvalues -- 1.67182 1.68873 1.72699 1.77567 1.79453 Alpha virt. eigenvalues -- 1.81138 1.82797 1.83972 1.86019 1.87306 Alpha virt. eigenvalues -- 1.89502 1.91063 1.93194 1.94876 1.98213 Alpha virt. eigenvalues -- 2.02666 2.06767 2.10451 2.11155 2.11399 Alpha virt. eigenvalues -- 2.17533 2.19103 2.19552 2.22145 2.24605 Alpha virt. eigenvalues -- 2.29600 2.31375 2.32880 2.35351 2.38340 Alpha virt. eigenvalues -- 2.45587 2.50229 2.51593 2.56980 2.59571 Alpha virt. eigenvalues -- 2.63218 2.68335 2.71311 2.71944 2.76735 Alpha virt. eigenvalues -- 2.79830 2.82638 2.92150 3.11449 3.21589 Alpha virt. eigenvalues -- 3.71923 3.93290 3.99724 4.10466 4.14011 Alpha virt. eigenvalues -- 4.21730 4.25687 4.37673 4.38838 4.55736 Alpha virt. eigenvalues -- 4.73331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.801530 0.281004 0.110534 -0.021229 0.064070 -0.032978 2 O 0.281004 8.304444 -0.037979 0.002837 -0.024942 0.001149 3 O 0.110534 -0.037979 8.489944 -0.021180 0.000555 0.004630 4 C -0.021229 0.002837 -0.021180 4.900662 0.403807 -0.021744 5 C 0.064070 -0.024942 0.000555 0.403807 5.529718 0.325140 6 C -0.032978 0.001149 0.004630 -0.021744 0.325140 4.657766 7 C -0.002917 0.000133 -0.031920 -0.018021 -0.046067 0.407543 8 C -0.012489 -0.000377 0.051044 -0.023000 -0.050620 -0.023903 9 C -0.021154 0.002809 -0.020757 0.553710 -0.048826 -0.029163 10 H 0.000730 0.000718 -0.000102 0.365164 -0.039552 0.003173 11 H -0.012557 0.000291 0.000779 -0.035583 0.360928 -0.033248 12 H 0.000160 -0.000036 -0.008421 0.005700 0.000485 0.004826 13 H -0.000220 0.000019 0.000906 -0.038590 0.004032 0.000497 14 C 0.002358 0.000021 -0.000859 0.005135 -0.085652 0.613577 15 H -0.000162 0.000000 -0.000012 -0.000207 0.005608 -0.016071 16 H 0.000286 0.000000 -0.000004 0.000282 -0.010102 -0.019090 17 C 0.000122 0.000000 -0.001763 -0.000533 0.011105 -0.056238 18 H -0.000003 0.000000 0.000095 0.000026 -0.000200 0.004572 19 H -0.000049 0.000000 -0.000045 -0.000011 -0.000073 -0.010332 7 8 9 10 11 12 1 S -0.002917 -0.012489 -0.021154 0.000730 -0.012557 0.000160 2 O 0.000133 -0.000377 0.002809 0.000718 0.000291 -0.000036 3 O -0.031920 0.051044 -0.020757 -0.000102 0.000779 -0.008421 4 C -0.018021 -0.023000 0.553710 0.365164 -0.035583 0.005700 5 C -0.046067 -0.050620 -0.048826 -0.039552 0.360928 0.000485 6 C 0.407543 -0.023903 -0.029163 0.003173 -0.033248 0.004826 7 C 4.614452 0.365669 -0.026842 0.000603 0.004258 -0.040598 8 C 0.365669 5.089191 0.462542 0.004316 0.000601 0.367857 9 C -0.026842 0.462542 4.930110 -0.037651 0.005158 -0.041470 10 H 0.000603 0.004316 -0.037651 0.547422 -0.005137 -0.000157 11 H 0.004258 0.000601 0.005158 -0.005137 0.556649 0.000010 12 H -0.040598 0.367857 -0.041470 -0.000157 0.000010 0.552905 13 H 0.003237 -0.040936 0.368199 -0.005366 -0.000150 -0.005467 14 C -0.053173 0.009109 0.000170 -0.000173 -0.007294 -0.000130 15 H -0.011045 0.000016 0.000004 0.000002 0.000013 -0.000008 16 H 0.004898 -0.000179 -0.000009 -0.000009 0.006037 0.000003 17 C 0.612844 -0.072470 0.002764 0.000007 -0.000102 -0.007144 18 H -0.017703 -0.009244 0.000257 0.000000 0.000002 0.006158 19 H -0.015832 0.005880 -0.000208 0.000000 -0.000008 0.000011 13 14 15 16 17 18 1 S -0.000220 0.002358 -0.000162 0.000286 0.000122 -0.000003 2 O 0.000019 0.000021 0.000000 0.000000 0.000000 0.000000 3 O 0.000906 -0.000859 -0.000012 -0.000004 -0.001763 0.000095 4 C -0.038590 0.005135 -0.000207 0.000282 -0.000533 0.000026 5 C 0.004032 -0.085652 0.005608 -0.010102 0.011105 -0.000200 6 C 0.000497 0.613577 -0.016071 -0.019090 -0.056238 0.004572 7 C 0.003237 -0.053173 -0.011045 0.004898 0.612844 -0.017703 8 C -0.040936 0.009109 0.000016 -0.000179 -0.072470 -0.009244 9 C 0.368199 0.000170 0.000004 -0.000009 0.002764 0.000257 10 H -0.005366 -0.000173 0.000002 -0.000009 0.000007 0.000000 11 H -0.000150 -0.007294 0.000013 0.006037 -0.000102 0.000002 12 H -0.005467 -0.000130 -0.000008 0.000003 -0.007144 0.006158 13 H 0.554123 0.000011 0.000000 0.000000 -0.000157 -0.000023 14 C 0.000011 5.251252 0.350664 0.354819 -0.029699 0.000118 15 H 0.000000 0.350664 0.547442 -0.039496 0.005906 -0.000112 16 H 0.000000 0.354819 -0.039496 0.551112 0.000120 0.000003 17 C -0.000157 -0.029699 0.005906 0.000120 5.250326 0.353621 18 H -0.000023 0.000118 -0.000112 0.000003 0.353621 0.546577 19 H 0.000003 0.006018 0.004106 -0.000111 0.348906 -0.038698 19 1 S -0.000049 2 O 0.000000 3 O -0.000045 4 C -0.000011 5 C -0.000073 6 C -0.010332 7 C -0.015832 8 C 0.005880 9 C -0.000208 10 H 0.000000 11 H -0.000008 12 H 0.000011 13 H 0.000003 14 C 0.006018 15 H 0.004106 16 H -0.000111 17 C 0.348906 18 H -0.038698 19 H 0.544977 Mulliken charges: 1 1 S 0.842963 2 O -0.530090 3 O -0.535445 4 C -0.057225 5 C -0.399415 6 C 0.219892 7 C 0.250481 8 C -0.123005 9 C -0.099646 10 H 0.166012 11 H 0.159355 12 H 0.165316 13 H 0.159881 14 C -0.416273 15 H 0.153353 16 H 0.151440 17 C -0.417615 18 H 0.154553 19 H 0.155467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.842963 2 O -0.530090 3 O -0.535445 4 C 0.108787 5 C -0.240059 6 C 0.219892 7 C 0.250481 8 C 0.042311 9 C 0.060235 14 C -0.111480 17 C -0.107595 Electronic spatial extent (au): = 1622.3190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5437 Y= 0.1290 Z= 1.6225 Tot= 3.8996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.7008 YY= -61.9960 ZZ= -69.8297 XY= -1.1305 XZ= -4.9625 YZ= -0.1509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1919 YY= 7.5128 ZZ= -0.3209 XY= -1.1305 XZ= -4.9625 YZ= -0.1509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.0522 YYY= -5.7405 ZZZ= -0.6058 XYY= -2.0956 XXY= 1.8207 XXZ= -9.8095 XZZ= -15.0143 YZZ= 0.3630 YYZ= -0.2091 XYZ= 4.3720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1204.0378 YYYY= -524.9915 ZZZZ= -403.2903 XXXY= 4.8864 XXXZ= -24.1603 YYYX= -1.5705 YYYZ= 11.8437 ZZZX= -4.3529 ZZZY= -1.8945 XXYY= -273.3156 XXZZ= -251.4235 YYZZ= -160.1910 XXYZ= -1.1891 YYXZ= -11.2521 ZZXY= -3.4328 N-N= 7.169866792160D+02 E-N=-3.450727759340D+03 KE= 8.525235700926D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|17- Nov-2016|0||# opt=(calcfc,modredundant) freq b3lyp/6-31g(d) geom=conne ctivity integral=grid=ultrafine||Title Card Required||0,1|S,-1.5524513 164,0.5047580361,-0.712457205|O,-2.8711659166,0.0404751064,-0.21965679 32|O,-0.6609056064,-0.6315391809,-1.2705123007|C,-0.509426691,-0.37466 22458,1.7375865257|C,-0.1723838299,0.843875284,1.1025269342|C,1.093154 1959,0.9371509273,0.3439352497|C,1.5875337129,-0.3609208666,-0.1839309 126|C,0.6099244681,-1.463035979,-0.0574098223|C,-0.1312466485,-1.56419 35101,1.1375807794|H,-1.2336104451,-0.3742187218,2.5469960785|H,-0.541 1180611,1.7701749465,1.5357780795|H,0.8116692979,-2.3609192193,-0.6325 586129|H,-0.5508754077,-2.5142512851,1.4508760802|C,1.6789393771,2.127 5245802,0.1134916871|H,2.5742267483,2.2251776501,-0.4915379268|H,1.272 0083192,3.0435263501,0.5312278015|C,2.8035118613,-0.5901456249,-0.7067 097889|H,3.0709935525,-1.566189437,-1.1001018609|H,3.5704613895,0.1769 251897,-0.7444369925||Version=EM64W-G09RevD.01|State=1-A|HF=-858.16472 34|RMSD=4.840e-009|RMSF=1.424e-003|Dipole=1.3923256,0.1008659,0.63651| Quadrupole=-5.2803895,5.5090769,-0.2286875,-1.2353166,-3.678706,-0.230 6536|PG=C01 [X(C8H8O2S1)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 15 minutes 58.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 15:05:49 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.5524513164,0.5047580361,-0.712457205 O,0,-2.8711659166,0.0404751064,-0.2196567932 O,0,-0.6609056064,-0.6315391809,-1.2705123007 C,0,-0.509426691,-0.3746622458,1.7375865257 C,0,-0.1723838299,0.843875284,1.1025269342 C,0,1.0931541959,0.9371509273,0.3439352497 C,0,1.5875337129,-0.3609208666,-0.1839309126 C,0,0.6099244681,-1.463035979,-0.0574098223 C,0,-0.1312466485,-1.5641935101,1.1375807794 H,0,-1.2336104451,-0.3742187218,2.5469960785 H,0,-0.5411180611,1.7701749465,1.5357780795 H,0,0.8116692979,-2.3609192193,-0.6325586129 H,0,-0.5508754077,-2.5142512851,1.4508760802 C,0,1.6789393771,2.1275245802,0.1134916871 H,0,2.5742267483,2.2251776501,-0.4915379268 H,0,1.2720083192,3.0435263501,0.5312278015 C,0,2.8035118613,-0.5901456249,-0.7067097889 H,0,3.0709935525,-1.566189437,-1.1001018609 H,0,3.5704613895,0.1769251897,-0.7444369925 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5484 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.3052 frozen, calculate D2E/DX2 analyt! ! R4 R(3,8) 1.9437 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.4148 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3849 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4784 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4859 calculate D2E/DX2 analytically ! ! R11 R(6,14) 1.3466 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4786 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4098 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.7155 calculate D2E/DX2 analytically ! ! A2 A(1,3,8) 117.7402 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.7008 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 119.5383 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 120.3514 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 119.2467 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 118.3069 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 116.1739 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 114.3278 calculate D2E/DX2 analytically ! ! A10 A(5,6,14) 121.0618 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 124.5212 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 113.6252 calculate D2E/DX2 analytically ! ! A13 A(6,7,17) 126.0498 calculate D2E/DX2 analytically ! ! A14 A(8,7,17) 120.3047 calculate D2E/DX2 analytically ! ! A15 A(3,8,7) 93.4407 calculate D2E/DX2 analytically ! ! A16 A(3,8,9) 102.4733 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 98.3208 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 118.2677 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.6431 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 119.1827 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 116.6895 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.4305 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.7297 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 122.2742 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 121.121 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 116.6047 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 121.1574 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 122.1798 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 116.6557 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -93.7474 calculate D2E/DX2 analytically ! ! D2 D(1,3,8,7) -79.3418 calculate D2E/DX2 analytically ! ! D3 D(1,3,8,9) 40.6064 calculate D2E/DX2 analytically ! ! D4 D(1,3,8,12) 163.0893 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -33.7309 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 175.13 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 159.7651 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) 8.626 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 2.0077 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) -165.8149 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) 168.3988 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) 0.5762 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 25.9433 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,14) -157.3414 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) 177.6802 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,14) -5.6045 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) 10.0704 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,17) -168.2829 calculate D2E/DX2 analytically ! ! D19 D(14,6,7,8) -166.5143 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,17) 15.1323 calculate D2E/DX2 analytically ! ! D21 D(5,6,14,15) -176.1843 calculate D2E/DX2 analytically ! ! D22 D(5,6,14,16) 3.9012 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) 0.1825 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) -179.732 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,3) 64.5104 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) -41.6306 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,12) 165.6012 calculate D2E/DX2 analytically ! ! D28 D(17,7,8,3) -117.0316 calculate D2E/DX2 analytically ! ! D29 D(17,7,8,9) 136.8274 calculate D2E/DX2 analytically ! ! D30 D(17,7,8,12) -15.9408 calculate D2E/DX2 analytically ! ! D31 D(6,7,17,18) -177.9755 calculate D2E/DX2 analytically ! ! D32 D(6,7,17,19) 3.0263 calculate D2E/DX2 analytically ! ! D33 D(8,7,17,18) 3.7719 calculate D2E/DX2 analytically ! ! D34 D(8,7,17,19) -175.2263 calculate D2E/DX2 analytically ! ! D35 D(3,8,9,4) -64.7162 calculate D2E/DX2 analytically ! ! D36 D(3,8,9,13) 103.1972 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 36.1627 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) -155.9239 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -171.772 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -3.8586 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.552451 0.504758 -0.712457 2 8 0 -2.871166 0.040475 -0.219657 3 8 0 -0.660906 -0.631539 -1.270512 4 6 0 -0.509427 -0.374662 1.737587 5 6 0 -0.172384 0.843875 1.102527 6 6 0 1.093154 0.937151 0.343935 7 6 0 1.587534 -0.360921 -0.183931 8 6 0 0.609924 -1.463036 -0.057410 9 6 0 -0.131247 -1.564194 1.137581 10 1 0 -1.233610 -0.374219 2.546996 11 1 0 -0.541118 1.770175 1.535778 12 1 0 0.811669 -2.360919 -0.632559 13 1 0 -0.550875 -2.514251 1.450876 14 6 0 1.678939 2.127525 0.113492 15 1 0 2.574227 2.225178 -0.491538 16 1 0 1.272008 3.043526 0.531228 17 6 0 2.803512 -0.590146 -0.706710 18 1 0 3.070994 -1.566189 -1.100102 19 1 0 3.570461 0.176925 -0.744437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482369 0.000000 3 O 1.548370 2.537942 0.000000 4 C 2.804281 3.095311 3.022845 0.000000 5 C 2.305158 3.110795 2.836691 1.414826 0.000000 6 C 2.881346 4.103352 2.853762 2.496274 1.478428 7 C 3.299734 4.476874 2.511846 2.844233 2.490746 8 C 2.996192 3.795373 1.943711 2.378974 2.698018 9 C 3.118176 3.453145 2.636152 1.384923 2.408675 10 H 3.390914 3.241593 3.868795 1.086088 2.167129 11 H 2.771035 3.391539 3.695652 2.154543 1.087061 12 H 3.715852 4.415932 2.359283 3.362752 3.774863 13 H 3.846763 3.834195 3.310992 2.159111 3.397296 14 C 3.709103 5.016993 3.873342 3.699671 2.460354 15 H 4.476396 5.873597 4.385626 4.608371 3.463078 16 H 3.996207 5.171850 4.526426 4.038914 2.692790 17 C 4.491465 5.730346 3.510239 4.122691 3.766392 18 H 5.080879 6.218184 3.850933 4.721400 4.602117 19 H 5.133491 6.464408 4.339912 4.807304 4.226699 6 7 8 9 10 6 C 0.000000 7 C 1.485949 0.000000 8 C 2.481025 1.478643 0.000000 9 C 2.895817 2.479610 1.409812 0.000000 10 H 3.462225 3.926448 3.371509 2.148883 0.000000 11 H 2.187525 3.468447 3.783755 3.382982 2.469925 12 H 3.451093 2.191626 1.085215 2.158068 4.270798 13 H 3.979991 3.447060 2.174267 1.084828 2.499469 14 C 1.346565 2.507823 3.750217 4.237253 4.545724 15 H 2.133215 2.784976 4.201175 4.932844 5.521700 16 H 2.122236 3.493032 4.592815 4.854675 4.692806 17 C 2.522263 1.343296 2.448541 3.600414 5.189565 18 H 3.501972 2.119598 2.674829 3.906606 5.766432 19 H 2.810613 2.129659 3.453441 4.502902 5.849478 11 12 13 14 15 11 H 0.000000 12 H 4.857742 0.000000 13 H 4.285278 2.494141 0.000000 14 C 2.660686 4.631941 5.320409 0.000000 15 H 3.744651 4.915158 6.000119 1.084959 0.000000 16 H 2.432688 5.547463 5.920942 1.085889 1.847029 17 C 4.667592 2.666191 4.428236 3.053379 2.832828 18 H 5.579116 2.440233 4.530369 4.129667 3.871898 19 H 4.964163 3.750214 5.389550 2.849339 2.291676 16 17 18 19 16 H 0.000000 17 C 4.132985 0.000000 18 H 5.210284 1.085802 0.000000 19 H 3.889423 1.085372 1.847813 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 16 0 -1.505132 0.546866 -0.724217 2 8 0 -2.840962 0.133655 -0.232047 3 8 0 -0.655840 -0.623633 -1.277469 4 6 0 -0.499160 -0.363347 1.730070 5 6 0 -0.115951 0.839801 1.091855 6 6 0 1.153267 0.883433 0.334933 7 6 0 1.599586 -0.433807 -0.188253 8 6 0 0.581329 -1.498262 -0.059909 9 6 0 -0.164804 -1.568006 1.134240 10 1 0 -1.223974 -0.333380 2.538360 11 1 0 -0.450459 1.780548 1.521741 12 1 0 0.750227 -2.404815 -0.632035 13 1 0 -0.620058 -2.500768 1.449755 14 6 0 1.783417 2.050394 0.101799 15 1 0 2.682587 2.112695 -0.502145 16 1 0 1.410376 2.982229 0.516142 17 6 0 2.806901 -0.709874 -0.708467 18 1 0 3.038313 -1.696427 -1.098499 19 1 0 3.602009 0.027910 -0.747329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6150667 0.9023227 0.8256161 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 716.9866792160 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= 7.58D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\MDF_add_endo_B3LYP_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) = -858.164723400 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0066 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=151239582. 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= 2.28D+02 9.25D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 4.92D+01 1.12D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 9.54D-01 1.29D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 6.87D-03 1.13D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.31D-05 5.24D-04. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.56D-08 1.47D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.62D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.63D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 112.25 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 -- -89.01949 -19.16751 -19.13349 -10.25323 -10.22430 Alpha occ. eigenvalues -- -10.22164 -10.22029 -10.22017 -10.20716 -10.20234 Alpha occ. eigenvalues -- -10.19838 -8.05957 -6.02415 -6.02181 -6.01841 Alpha occ. eigenvalues -- -1.06416 -0.97818 -0.88004 -0.80228 -0.79175 Alpha occ. eigenvalues -- -0.71554 -0.67361 -0.61542 -0.61372 -0.57489 Alpha occ. eigenvalues -- -0.52393 -0.49782 -0.48896 -0.47369 -0.44652 Alpha occ. eigenvalues -- -0.44025 -0.43726 -0.42601 -0.42246 -0.40356 Alpha occ. eigenvalues -- -0.36953 -0.36165 -0.35363 -0.32838 -0.31369 Alpha occ. eigenvalues -- -0.28666 -0.27227 -0.26642 -0.21324 Alpha virt. eigenvalues -- -0.07489 -0.05997 -0.00113 0.03240 0.07992 Alpha virt. eigenvalues -- 0.08455 0.10253 0.10360 0.10982 0.12820 Alpha virt. eigenvalues -- 0.14560 0.16015 0.16327 0.18427 0.19648 Alpha virt. eigenvalues -- 0.24257 0.25032 0.27277 0.29418 0.32325 Alpha virt. eigenvalues -- 0.32888 0.37080 0.38743 0.39685 0.41718 Alpha virt. eigenvalues -- 0.43376 0.45395 0.47403 0.49658 0.50808 Alpha virt. eigenvalues -- 0.53398 0.55063 0.55745 0.57239 0.58905 Alpha virt. eigenvalues -- 0.60242 0.61986 0.63532 0.64681 0.65568 Alpha virt. eigenvalues -- 0.67242 0.69660 0.69942 0.72910 0.76756 Alpha virt. eigenvalues -- 0.77685 0.80057 0.80775 0.81436 0.83088 Alpha virt. eigenvalues -- 0.83850 0.84533 0.87168 0.88678 0.89675 Alpha virt. eigenvalues -- 0.90048 0.92497 0.93651 0.95423 0.96732 Alpha virt. eigenvalues -- 0.98507 1.00488 1.01294 1.03604 1.07335 Alpha virt. eigenvalues -- 1.07576 1.11477 1.14348 1.15375 1.18176 Alpha virt. eigenvalues -- 1.18588 1.19994 1.23036 1.28974 1.31964 Alpha virt. eigenvalues -- 1.33720 1.35458 1.42305 1.43596 1.46260 Alpha virt. eigenvalues -- 1.50541 1.53153 1.55876 1.62801 1.66286 Alpha virt. eigenvalues -- 1.67182 1.68873 1.72699 1.77567 1.79453 Alpha virt. eigenvalues -- 1.81138 1.82797 1.83972 1.86019 1.87306 Alpha virt. eigenvalues -- 1.89502 1.91063 1.93194 1.94876 1.98213 Alpha virt. eigenvalues -- 2.02666 2.06767 2.10451 2.11155 2.11399 Alpha virt. eigenvalues -- 2.17533 2.19103 2.19552 2.22145 2.24605 Alpha virt. eigenvalues -- 2.29600 2.31375 2.32880 2.35351 2.38340 Alpha virt. eigenvalues -- 2.45587 2.50229 2.51593 2.56980 2.59571 Alpha virt. eigenvalues -- 2.63218 2.68335 2.71311 2.71944 2.76735 Alpha virt. eigenvalues -- 2.79830 2.82638 2.92150 3.11449 3.21589 Alpha virt. eigenvalues -- 3.71923 3.93290 3.99724 4.10466 4.14011 Alpha virt. eigenvalues -- 4.21730 4.25687 4.37673 4.38838 4.55736 Alpha virt. eigenvalues -- 4.73331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.801530 0.281004 0.110534 -0.021229 0.064070 -0.032978 2 O 0.281004 8.304444 -0.037979 0.002837 -0.024942 0.001149 3 O 0.110534 -0.037979 8.489943 -0.021180 0.000555 0.004630 4 C -0.021229 0.002837 -0.021180 4.900662 0.403807 -0.021744 5 C 0.064070 -0.024942 0.000555 0.403807 5.529718 0.325140 6 C -0.032978 0.001149 0.004630 -0.021744 0.325140 4.657766 7 C -0.002917 0.000133 -0.031920 -0.018021 -0.046067 0.407543 8 C -0.012489 -0.000377 0.051044 -0.023000 -0.050620 -0.023903 9 C -0.021154 0.002809 -0.020757 0.553710 -0.048826 -0.029163 10 H 0.000730 0.000718 -0.000102 0.365164 -0.039552 0.003173 11 H -0.012557 0.000291 0.000779 -0.035583 0.360928 -0.033248 12 H 0.000160 -0.000036 -0.008421 0.005700 0.000485 0.004826 13 H -0.000220 0.000019 0.000906 -0.038590 0.004032 0.000497 14 C 0.002358 0.000021 -0.000859 0.005135 -0.085652 0.613577 15 H -0.000162 0.000000 -0.000012 -0.000207 0.005608 -0.016071 16 H 0.000286 0.000000 -0.000004 0.000282 -0.010102 -0.019090 17 C 0.000122 0.000000 -0.001763 -0.000533 0.011105 -0.056238 18 H -0.000003 0.000000 0.000095 0.000026 -0.000200 0.004572 19 H -0.000049 0.000000 -0.000045 -0.000011 -0.000073 -0.010332 7 8 9 10 11 12 1 S -0.002917 -0.012489 -0.021154 0.000730 -0.012557 0.000160 2 O 0.000133 -0.000377 0.002809 0.000718 0.000291 -0.000036 3 O -0.031920 0.051044 -0.020757 -0.000102 0.000779 -0.008421 4 C -0.018021 -0.023000 0.553710 0.365164 -0.035583 0.005700 5 C -0.046067 -0.050620 -0.048826 -0.039552 0.360928 0.000485 6 C 0.407543 -0.023903 -0.029163 0.003173 -0.033248 0.004826 7 C 4.614452 0.365669 -0.026842 0.000603 0.004258 -0.040598 8 C 0.365669 5.089190 0.462542 0.004316 0.000601 0.367857 9 C -0.026842 0.462542 4.930110 -0.037651 0.005158 -0.041470 10 H 0.000603 0.004316 -0.037651 0.547422 -0.005137 -0.000157 11 H 0.004258 0.000601 0.005158 -0.005137 0.556649 0.000010 12 H -0.040598 0.367857 -0.041470 -0.000157 0.000010 0.552905 13 H 0.003237 -0.040935 0.368199 -0.005366 -0.000150 -0.005467 14 C -0.053173 0.009109 0.000170 -0.000173 -0.007294 -0.000130 15 H -0.011045 0.000016 0.000004 0.000002 0.000013 -0.000008 16 H 0.004898 -0.000179 -0.000009 -0.000009 0.006037 0.000003 17 C 0.612844 -0.072470 0.002764 0.000007 -0.000102 -0.007144 18 H -0.017703 -0.009244 0.000257 0.000000 0.000002 0.006158 19 H -0.015832 0.005880 -0.000208 0.000000 -0.000008 0.000011 13 14 15 16 17 18 1 S -0.000220 0.002358 -0.000162 0.000286 0.000122 -0.000003 2 O 0.000019 0.000021 0.000000 0.000000 0.000000 0.000000 3 O 0.000906 -0.000859 -0.000012 -0.000004 -0.001763 0.000095 4 C -0.038590 0.005135 -0.000207 0.000282 -0.000533 0.000026 5 C 0.004032 -0.085652 0.005608 -0.010102 0.011105 -0.000200 6 C 0.000497 0.613577 -0.016071 -0.019090 -0.056238 0.004572 7 C 0.003237 -0.053173 -0.011045 0.004898 0.612844 -0.017703 8 C -0.040935 0.009109 0.000016 -0.000179 -0.072470 -0.009244 9 C 0.368199 0.000170 0.000004 -0.000009 0.002764 0.000257 10 H -0.005366 -0.000173 0.000002 -0.000009 0.000007 0.000000 11 H -0.000150 -0.007294 0.000013 0.006037 -0.000102 0.000002 12 H -0.005467 -0.000130 -0.000008 0.000003 -0.007144 0.006158 13 H 0.554123 0.000011 0.000000 0.000000 -0.000157 -0.000023 14 C 0.000011 5.251253 0.350664 0.354819 -0.029699 0.000118 15 H 0.000000 0.350664 0.547442 -0.039496 0.005906 -0.000112 16 H 0.000000 0.354819 -0.039496 0.551112 0.000120 0.000003 17 C -0.000157 -0.029699 0.005906 0.000120 5.250327 0.353621 18 H -0.000023 0.000118 -0.000112 0.000003 0.353621 0.546577 19 H 0.000003 0.006018 0.004106 -0.000111 0.348906 -0.038698 19 1 S -0.000049 2 O 0.000000 3 O -0.000045 4 C -0.000011 5 C -0.000073 6 C -0.010332 7 C -0.015832 8 C 0.005880 9 C -0.000208 10 H 0.000000 11 H -0.000008 12 H 0.000011 13 H 0.000003 14 C 0.006018 15 H 0.004106 16 H -0.000111 17 C 0.348906 18 H -0.038698 19 H 0.544977 Mulliken charges: 1 1 S 0.842963 2 O -0.530090 3 O -0.535444 4 C -0.057225 5 C -0.399415 6 C 0.219892 7 C 0.250481 8 C -0.123004 9 C -0.099646 10 H 0.166012 11 H 0.159356 12 H 0.165316 13 H 0.159881 14 C -0.416274 15 H 0.153353 16 H 0.151440 17 C -0.417615 18 H 0.154553 19 H 0.155467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.842963 2 O -0.530090 3 O -0.535444 4 C 0.108786 5 C -0.240060 6 C 0.219892 7 C 0.250481 8 C 0.042312 9 C 0.060235 14 C -0.111481 17 C -0.107596 APT charges: 1 1 S 0.933025 2 O -0.657838 3 O -0.514638 4 C 0.126535 5 C -0.121281 6 C 0.089776 7 C 0.022844 8 C 0.337803 9 C -0.250053 10 H 0.044961 11 H 0.011999 12 H 0.009492 13 H 0.046678 14 C -0.129908 15 H 0.035331 16 H 0.034856 17 C -0.096411 18 H 0.040474 19 H 0.036356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.933025 2 O -0.657838 3 O -0.514638 4 C 0.171496 5 C -0.109282 6 C 0.089776 7 C 0.022844 8 C 0.347295 9 C -0.203375 14 C -0.059721 17 C -0.019582 Electronic spatial extent (au): = 1622.3190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5437 Y= 0.1290 Z= 1.6225 Tot= 3.8996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.7008 YY= -61.9960 ZZ= -69.8297 XY= -1.1305 XZ= -4.9625 YZ= -0.1509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1919 YY= 7.5128 ZZ= -0.3209 XY= -1.1305 XZ= -4.9625 YZ= -0.1509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.0522 YYY= -5.7405 ZZZ= -0.6058 XYY= -2.0956 XXY= 1.8207 XXZ= -9.8095 XZZ= -15.0143 YZZ= 0.3630 YYZ= -0.2091 XYZ= 4.3720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1204.0379 YYYY= -524.9915 ZZZZ= -403.2904 XXXY= 4.8864 XXXZ= -24.1603 YYYX= -1.5705 YYYZ= 11.8438 ZZZX= -4.3529 ZZZY= -1.8945 XXYY= -273.3156 XXZZ= -251.4235 YYZZ= -160.1911 XXYZ= -1.1891 YYXZ= -11.2521 ZZXY= -3.4328 N-N= 7.169866792160D+02 E-N=-3.450727751573D+03 KE= 8.525235679942D+02 Exact polarizability: 134.264 -3.070 117.649 -10.204 2.607 84.840 Approx polarizability: 241.618 -17.335 215.890 -8.238 7.248 164.736 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 --- -381.3456 -28.7922 -22.8220 -7.9296 -0.0030 -0.0015 Low frequencies --- 0.0019 79.7820 106.6874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.3195000 9.2740764 12.8063299 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 -- -381.3456 79.6138 106.6721 Red. masses -- 8.3540 3.8507 7.2971 Frc consts -- 0.7158 0.0144 0.0489 IR Inten -- 6.2679 0.4589 3.3725 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.03 0.09 -0.02 0.05 0.06 0.11 0.03 -0.01 2 8 0.06 -0.02 0.02 0.01 -0.05 0.05 -0.05 0.41 -0.14 3 8 0.22 -0.22 0.23 0.02 0.13 -0.04 -0.08 -0.18 0.13 4 6 0.00 -0.06 0.00 0.03 -0.06 -0.01 0.04 -0.16 0.06 5 6 -0.20 0.00 -0.26 0.04 -0.03 0.05 -0.04 -0.12 0.06 6 6 -0.02 0.02 -0.03 -0.02 -0.01 -0.05 -0.08 -0.03 0.01 7 6 -0.02 0.04 -0.04 0.02 -0.03 0.03 0.00 0.00 0.01 8 6 -0.33 0.23 -0.35 -0.03 0.00 -0.09 0.09 -0.07 0.04 9 6 -0.04 0.05 0.01 -0.03 -0.04 -0.09 0.12 -0.13 0.06 10 1 0.22 -0.04 0.20 0.05 -0.08 0.01 0.06 -0.20 0.07 11 1 -0.12 -0.01 -0.15 0.07 -0.05 0.09 -0.09 -0.15 0.08 12 1 -0.25 0.18 -0.25 -0.05 0.03 -0.14 0.14 -0.06 0.03 13 1 0.25 -0.05 0.13 -0.07 -0.04 -0.14 0.20 -0.17 0.07 14 6 0.01 0.01 0.03 -0.13 0.00 -0.26 -0.25 0.04 -0.14 15 1 0.06 -0.01 0.10 -0.22 -0.01 -0.40 -0.32 0.11 -0.24 16 1 -0.02 0.02 -0.02 -0.13 0.03 -0.32 -0.32 0.01 -0.16 17 6 -0.01 -0.03 0.04 0.11 -0.06 0.27 0.01 0.10 -0.03 18 1 -0.05 -0.01 -0.02 0.16 -0.07 0.30 0.08 0.12 -0.04 19 1 0.04 -0.08 0.15 0.15 -0.09 0.46 -0.05 0.17 -0.04 4 5 6 A A A Frequencies -- 156.9521 191.3612 235.3682 Red. masses -- 5.8328 6.9340 6.7455 Frc consts -- 0.0847 0.1496 0.2202 IR Inten -- 4.1912 2.2006 11.1554 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 0.05 0.04 0.12 0.01 0.03 -0.08 0.08 0.13 2 8 0.10 -0.16 -0.17 0.22 0.06 0.34 -0.17 -0.02 -0.18 3 8 0.22 0.15 0.00 0.03 0.05 -0.13 0.08 0.24 0.06 4 6 -0.04 -0.01 0.12 -0.21 0.01 -0.14 0.05 0.00 -0.02 5 6 0.01 -0.01 0.14 -0.21 -0.03 -0.24 -0.19 -0.04 -0.29 6 6 -0.03 -0.03 0.06 -0.08 -0.03 -0.04 -0.05 -0.06 -0.14 7 6 -0.06 -0.04 0.04 0.01 -0.04 0.04 0.07 -0.07 -0.03 8 6 -0.08 -0.01 0.09 0.10 -0.10 0.12 0.13 -0.09 0.10 9 6 -0.10 0.00 0.09 -0.09 -0.02 -0.01 0.19 -0.03 0.13 10 1 -0.02 0.01 0.14 -0.35 0.04 -0.27 0.13 0.02 0.05 11 1 0.06 0.00 0.15 -0.25 -0.02 -0.29 -0.14 -0.03 -0.28 12 1 -0.11 -0.02 0.10 0.15 -0.12 0.16 0.06 -0.10 0.09 13 1 -0.13 0.01 0.07 -0.11 -0.01 -0.01 0.35 -0.06 0.30 14 6 -0.15 -0.01 -0.14 -0.12 -0.01 0.00 0.02 -0.08 0.05 15 1 -0.23 -0.01 -0.26 -0.04 0.04 0.13 0.19 -0.07 0.31 16 1 -0.16 0.00 -0.18 -0.25 -0.02 -0.10 -0.08 -0.08 -0.04 17 6 -0.18 -0.01 -0.23 -0.01 0.04 -0.04 0.08 -0.08 -0.01 18 1 -0.25 0.00 -0.30 0.05 0.03 0.01 0.12 -0.12 0.13 19 1 -0.20 0.01 -0.42 -0.08 0.11 -0.17 0.04 -0.04 -0.13 7 8 9 A A A Frequencies -- 303.0499 344.6631 394.3481 Red. masses -- 4.1748 2.6443 4.5610 Frc consts -- 0.2259 0.1851 0.4179 IR Inten -- 4.8320 3.4763 15.1149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.10 -0.01 -0.01 0.01 0.11 -0.02 0.16 2 8 -0.10 0.00 -0.06 -0.02 0.01 0.00 0.02 -0.05 -0.14 3 8 0.03 -0.04 0.19 0.01 -0.01 0.04 -0.13 -0.06 -0.05 4 6 -0.19 0.00 -0.15 -0.02 0.01 -0.05 0.05 0.08 0.00 5 6 0.04 0.01 0.00 0.06 -0.01 -0.01 0.10 0.02 -0.04 6 6 0.09 -0.02 0.06 0.07 0.04 0.00 -0.01 0.00 -0.19 7 6 0.13 -0.01 0.08 0.09 0.02 0.01 -0.08 -0.04 -0.14 8 6 0.09 0.02 0.02 0.05 0.05 0.01 -0.04 -0.10 0.03 9 6 -0.14 0.01 -0.11 -0.01 0.01 -0.04 -0.15 0.04 -0.05 10 1 -0.41 0.03 -0.35 -0.08 0.03 -0.10 0.07 0.18 0.01 11 1 0.07 0.02 0.01 0.06 -0.01 0.00 0.17 0.06 -0.05 12 1 0.11 0.02 0.02 0.06 0.06 0.00 -0.06 -0.14 0.09 13 1 -0.32 0.04 -0.30 -0.06 0.02 -0.12 -0.34 0.12 -0.09 14 6 0.09 -0.05 -0.11 -0.14 0.17 0.07 -0.04 0.07 0.09 15 1 0.08 -0.14 -0.13 -0.11 0.41 0.15 -0.03 0.32 0.13 16 1 0.10 0.02 -0.25 -0.40 0.06 0.10 -0.10 -0.08 0.37 17 6 0.10 0.11 -0.09 0.02 -0.24 -0.05 0.03 0.07 0.05 18 1 0.13 0.15 -0.19 -0.24 -0.34 0.04 0.31 0.06 0.24 19 1 0.03 0.17 -0.14 0.18 -0.42 -0.21 -0.13 0.25 0.07 10 11 12 A A A Frequencies -- 409.2573 467.6869 479.5332 Red. masses -- 3.4377 5.0166 6.6345 Frc consts -- 0.3392 0.6465 0.8989 IR Inten -- 8.2219 21.8355 5.4562 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.10 -0.04 -0.02 -0.07 0.02 0.20 -0.06 2 8 0.01 -0.02 -0.07 -0.01 0.06 0.08 0.18 -0.22 -0.04 3 8 -0.08 -0.02 -0.05 0.24 0.06 0.20 -0.22 -0.07 0.19 4 6 -0.03 -0.07 -0.07 -0.03 -0.07 -0.11 -0.19 0.01 -0.09 5 6 -0.07 0.02 0.02 0.11 -0.03 0.07 0.01 0.00 0.08 6 6 -0.05 0.16 0.02 -0.08 0.09 -0.22 -0.03 -0.07 0.00 7 6 -0.10 0.15 0.01 -0.14 0.04 -0.15 -0.02 0.01 -0.18 8 6 0.08 0.03 0.02 0.00 -0.09 0.06 0.04 0.02 0.00 9 6 0.06 -0.07 -0.04 -0.03 -0.13 0.02 0.18 0.02 0.10 10 1 -0.12 -0.12 -0.15 -0.14 0.00 -0.20 -0.43 -0.04 -0.30 11 1 -0.21 -0.05 0.06 0.13 -0.08 0.19 0.07 0.02 0.08 12 1 0.23 0.08 -0.01 0.06 -0.07 0.04 -0.04 -0.01 0.02 13 1 0.11 -0.10 -0.05 -0.11 -0.10 -0.01 0.31 -0.03 0.14 14 6 0.15 0.05 -0.07 0.06 0.07 0.02 -0.05 -0.07 0.02 15 1 0.13 -0.24 -0.14 -0.01 0.13 -0.08 -0.20 -0.02 -0.19 16 1 0.41 0.19 -0.14 0.27 0.00 0.38 0.08 -0.12 0.25 17 6 -0.15 -0.09 0.05 -0.08 0.01 0.07 0.06 -0.03 0.00 18 1 -0.40 -0.19 0.15 0.11 -0.10 0.46 0.09 -0.04 0.04 19 1 0.04 -0.30 -0.04 -0.18 0.11 -0.11 0.10 -0.07 0.18 13 14 15 A A A Frequencies -- 503.1555 540.5815 585.7712 Red. masses -- 5.0240 3.3749 5.6634 Frc consts -- 0.7494 0.5811 1.1449 IR Inten -- 2.7186 2.2572 6.3565 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.13 -0.08 -0.01 -0.01 0.03 0.02 -0.01 0.00 2 8 0.08 -0.12 -0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 3 8 -0.13 -0.04 0.11 0.00 0.02 -0.06 0.03 0.01 0.15 4 6 0.19 -0.10 0.00 -0.04 0.01 -0.17 0.19 0.14 -0.19 5 6 0.01 -0.06 -0.15 0.13 0.00 -0.08 -0.01 0.23 0.04 6 6 0.06 0.09 -0.04 0.19 0.01 0.10 -0.12 -0.05 0.08 7 6 0.03 -0.02 0.23 -0.08 -0.07 0.06 -0.11 -0.09 0.12 8 6 -0.01 -0.06 0.08 -0.14 -0.07 -0.03 0.11 -0.19 -0.12 9 6 -0.15 -0.17 -0.03 0.12 -0.10 0.14 0.12 0.09 -0.20 10 1 0.39 0.02 0.17 -0.23 0.12 -0.34 0.19 -0.06 -0.19 11 1 0.00 -0.14 0.02 0.02 -0.02 -0.12 -0.01 0.23 0.06 12 1 0.03 0.04 -0.07 -0.15 -0.03 -0.09 0.12 -0.15 -0.18 13 1 -0.29 -0.12 -0.07 0.20 -0.08 0.34 -0.10 0.24 -0.09 14 6 0.07 0.11 -0.03 0.01 0.11 -0.02 -0.11 -0.10 0.05 15 1 0.26 0.12 0.25 -0.06 0.32 -0.11 0.00 -0.11 0.23 16 1 -0.14 0.14 -0.27 -0.18 0.03 -0.01 -0.26 -0.09 -0.11 17 6 -0.06 0.05 0.01 -0.09 0.05 0.04 -0.16 -0.01 0.05 18 1 -0.02 0.05 0.04 0.00 0.19 -0.26 -0.26 0.06 -0.19 19 1 -0.17 0.16 -0.26 -0.15 0.12 0.33 -0.12 -0.06 0.18 16 17 18 A A A Frequencies -- 677.7730 719.8652 741.6815 Red. masses -- 1.5700 1.1695 3.5148 Frc consts -- 0.4249 0.3571 1.1392 IR Inten -- 9.3787 3.4472 2.6185 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 0.00 -0.01 4 6 -0.04 0.00 -0.04 -0.04 -0.01 0.01 0.02 0.00 -0.02 5 6 0.04 0.02 0.09 0.01 -0.01 0.03 0.16 -0.13 -0.10 6 6 -0.06 0.01 -0.07 -0.01 0.01 -0.04 -0.03 -0.13 -0.14 7 6 0.04 -0.03 0.07 -0.02 0.02 -0.07 -0.03 0.11 0.12 8 6 -0.07 0.04 -0.05 0.01 -0.01 0.02 0.05 0.22 0.07 9 6 0.08 -0.01 0.04 -0.04 -0.01 0.00 0.03 0.02 0.01 10 1 -0.14 -0.02 -0.13 0.05 0.02 0.09 -0.09 0.18 -0.13 11 1 0.07 0.02 0.12 0.11 -0.03 0.14 0.32 -0.07 -0.12 12 1 -0.14 0.08 -0.12 0.09 -0.07 0.12 0.18 0.28 0.03 13 1 0.02 0.00 0.01 0.11 -0.05 0.08 -0.07 -0.01 -0.24 14 6 0.00 -0.02 0.00 0.01 0.02 -0.01 -0.05 -0.15 0.02 15 1 0.29 -0.11 0.43 0.31 -0.05 0.42 -0.04 -0.01 0.07 16 1 -0.20 0.04 -0.32 -0.27 0.09 -0.41 -0.13 -0.28 0.22 17 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.06 0.06 18 1 0.14 -0.11 0.37 -0.10 0.12 -0.37 -0.44 0.08 -0.17 19 1 -0.14 0.14 -0.46 0.14 -0.12 0.42 0.03 -0.11 0.17 19 20 21 A A A Frequencies -- 748.9289 758.8717 856.4396 Red. masses -- 2.0307 1.4591 2.7658 Frc consts -- 0.6711 0.4951 1.1953 IR Inten -- 6.6828 42.3137 1.3745 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.03 0.00 2 8 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 3 8 0.01 -0.01 0.00 -0.02 0.05 0.05 0.02 -0.02 0.00 4 6 0.00 0.00 0.00 0.07 0.00 0.06 -0.08 -0.03 0.18 5 6 0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.07 0.03 6 6 0.12 -0.07 0.15 0.02 0.00 0.05 0.08 0.00 -0.09 7 6 -0.09 0.07 -0.12 -0.03 0.02 -0.09 -0.06 -0.11 0.06 8 6 0.05 0.02 0.02 -0.02 0.01 0.02 0.07 -0.01 -0.07 9 6 -0.04 0.04 -0.05 0.06 -0.02 0.04 0.09 0.14 -0.09 10 1 0.14 0.03 0.12 -0.29 0.00 -0.26 -0.32 -0.25 -0.02 11 1 0.12 -0.02 -0.02 -0.20 -0.01 -0.20 -0.20 0.00 -0.27 12 1 0.22 -0.02 0.14 -0.28 0.11 -0.20 0.18 -0.13 0.14 13 1 0.23 -0.05 0.08 -0.57 0.14 -0.40 0.12 0.07 -0.27 14 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.09 0.07 -0.05 15 1 0.03 -0.01 0.06 0.07 -0.06 0.10 0.16 0.38 0.08 16 1 -0.30 -0.01 -0.35 -0.10 0.05 -0.21 -0.11 -0.06 0.08 17 6 -0.07 0.02 0.03 0.00 0.00 0.00 -0.11 -0.03 0.04 18 1 0.13 -0.16 0.61 0.04 -0.01 0.06 0.12 0.08 -0.10 19 1 -0.17 0.11 -0.24 0.03 -0.02 0.12 -0.35 0.22 0.07 22 23 24 A A A Frequencies -- 871.2146 904.2304 917.0869 Red. masses -- 3.8181 1.4174 1.4019 Frc consts -- 1.7075 0.6828 0.6947 IR Inten -- 25.5602 29.0566 50.6800 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.15 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 8 -0.09 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.15 -0.23 -0.16 -0.01 0.01 0.00 0.01 -0.01 -0.01 4 6 0.07 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.04 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 6 6 -0.02 0.01 0.02 -0.03 0.01 -0.07 0.00 0.00 -0.01 7 6 -0.01 0.02 -0.05 0.01 -0.01 0.02 0.02 -0.03 0.06 8 6 0.04 -0.06 0.00 0.00 0.01 0.00 0.01 0.01 0.00 9 6 0.04 -0.03 0.09 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.20 -0.01 -0.23 0.03 -0.03 0.04 0.03 -0.02 0.03 11 1 0.15 0.01 0.19 0.06 0.00 0.10 0.02 0.01 0.04 12 1 0.30 -0.18 0.26 -0.02 0.03 -0.02 0.02 0.03 -0.02 13 1 -0.59 0.17 -0.23 -0.03 0.00 -0.05 -0.01 0.00 -0.02 14 6 -0.01 -0.01 0.02 0.10 -0.02 0.13 0.00 0.01 -0.02 15 1 -0.04 -0.09 -0.03 -0.38 0.16 -0.58 0.04 0.03 0.05 16 1 -0.02 0.04 -0.10 -0.40 0.06 -0.51 0.03 -0.03 0.09 17 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.06 0.03 -0.16 18 1 -0.10 0.01 -0.07 0.03 -0.01 0.02 0.26 -0.18 0.57 19 1 0.08 -0.07 0.02 -0.01 0.00 0.06 0.17 -0.17 0.68 25 26 27 A A A Frequencies -- 933.9755 972.6955 976.6882 Red. masses -- 1.4449 1.6145 2.0672 Frc consts -- 0.7426 0.9000 1.1618 IR Inten -- 5.4284 0.1887 1.0072 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 4 6 -0.07 -0.02 -0.06 0.01 0.00 -0.05 0.14 -0.03 -0.01 5 6 -0.09 0.05 -0.01 0.06 -0.09 -0.04 -0.07 0.12 0.04 6 6 0.05 -0.02 0.01 -0.06 0.04 0.03 0.01 -0.01 0.00 7 6 -0.02 -0.02 -0.02 -0.01 -0.07 0.00 -0.01 -0.03 -0.03 8 6 0.02 0.05 0.04 0.00 0.07 0.03 0.00 0.15 0.09 9 6 0.07 -0.01 0.04 0.03 0.06 -0.01 -0.08 -0.07 -0.03 10 1 0.39 -0.09 0.35 0.09 0.10 0.01 -0.32 -0.11 -0.41 11 1 0.32 -0.01 0.46 0.10 -0.13 0.06 -0.12 0.06 0.16 12 1 -0.07 0.09 -0.05 0.07 -0.02 0.19 0.10 0.20 0.06 13 1 -0.32 0.06 -0.31 0.00 0.05 -0.11 0.28 -0.20 0.10 14 6 0.02 0.00 -0.05 -0.06 0.06 0.06 0.01 -0.05 -0.02 15 1 0.07 0.20 0.05 -0.09 -0.47 -0.04 0.03 0.19 0.03 16 1 -0.03 -0.12 0.18 0.33 0.32 -0.19 -0.15 -0.17 0.11 17 6 -0.02 -0.03 0.02 -0.02 -0.09 -0.02 0.01 -0.09 -0.01 18 1 0.09 0.04 -0.09 0.40 0.07 -0.15 0.36 0.07 -0.18 19 1 -0.15 0.12 0.00 -0.31 0.24 0.15 -0.27 0.22 0.11 28 29 30 A A A Frequencies -- 1006.8381 1051.8276 1089.5226 Red. masses -- 1.2882 1.4076 1.9092 Frc consts -- 0.7694 0.9175 1.3353 IR Inten -- 10.6607 13.1255 5.4068 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 2 8 -0.01 -0.01 0.01 0.04 0.01 -0.01 0.03 0.01 -0.01 3 8 0.01 -0.01 0.00 -0.03 0.05 0.02 -0.03 0.04 0.01 4 6 -0.04 0.00 -0.07 0.05 -0.02 -0.04 -0.06 0.02 0.13 5 6 0.05 0.04 0.07 -0.03 -0.02 0.01 0.01 0.12 -0.05 6 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 8 6 0.00 0.05 0.02 -0.12 0.03 -0.03 0.02 -0.01 -0.12 9 6 0.01 -0.06 0.02 0.03 0.02 0.01 -0.01 -0.14 0.05 10 1 0.37 0.02 0.30 -0.02 -0.08 -0.10 -0.15 0.18 0.06 11 1 -0.56 0.11 -0.57 -0.11 -0.10 0.13 0.42 0.34 -0.19 12 1 0.15 0.05 0.07 0.47 -0.33 0.69 0.63 0.05 -0.06 13 1 -0.13 -0.04 -0.12 -0.18 0.10 -0.06 -0.06 -0.21 -0.16 14 6 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.02 15 1 0.01 0.03 0.02 0.01 0.08 -0.01 -0.04 -0.15 -0.01 16 1 -0.08 -0.05 -0.02 -0.05 -0.06 0.05 0.10 0.09 -0.03 17 6 0.01 -0.02 0.00 0.03 0.03 -0.01 -0.01 -0.03 0.00 18 1 0.09 0.02 -0.06 -0.05 -0.03 0.07 0.12 0.01 -0.01 19 1 -0.05 0.04 0.04 0.11 -0.07 -0.08 -0.09 0.06 0.00 31 32 33 A A A Frequencies -- 1145.4333 1183.8449 1195.8821 Red. masses -- 1.4144 1.1161 16.0420 Frc consts -- 1.0934 0.9216 13.5172 IR Inten -- 2.3555 4.7643 249.0546 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.40 0.05 -0.16 2 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.68 -0.22 0.25 3 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.10 0.12 0.07 4 6 0.00 0.05 -0.01 0.00 0.05 0.02 0.00 0.00 0.02 5 6 -0.02 -0.09 0.03 -0.01 -0.01 0.00 -0.02 0.01 -0.01 6 6 -0.03 0.02 0.02 -0.03 0.02 0.03 0.00 0.00 -0.01 7 6 0.01 0.05 0.01 -0.01 -0.04 0.00 0.01 0.02 0.02 8 6 0.05 -0.02 -0.09 0.00 0.00 -0.01 -0.05 0.00 -0.06 9 6 -0.03 0.02 0.05 0.02 -0.03 -0.02 0.01 -0.02 0.02 10 1 0.01 0.37 -0.02 0.00 0.69 0.00 -0.02 0.00 0.00 11 1 -0.22 -0.25 0.21 -0.17 -0.16 0.19 0.12 -0.01 0.13 12 1 0.37 0.16 -0.30 -0.13 -0.11 0.11 0.35 -0.04 0.11 13 1 -0.25 0.24 0.40 0.25 -0.30 -0.45 -0.09 0.05 0.08 14 6 0.03 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.01 0.00 15 1 0.04 0.16 0.00 0.01 0.09 -0.01 -0.01 0.00 -0.01 16 1 -0.12 -0.14 0.07 -0.06 -0.06 0.04 -0.01 -0.02 0.02 17 6 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 18 1 0.20 0.02 -0.06 -0.04 -0.01 0.02 0.07 0.00 0.00 19 1 -0.13 0.09 0.05 0.05 -0.03 -0.03 -0.01 0.02 -0.03 34 35 36 A A A Frequencies -- 1254.9368 1328.4103 1375.0347 Red. masses -- 2.0180 3.3185 1.4415 Frc consts -- 1.8725 3.4503 1.6058 IR Inten -- 4.9443 3.0321 1.6581 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 0.01 -0.01 0.05 0.02 -0.02 0.03 0.03 5 6 0.06 -0.02 -0.05 -0.08 0.03 0.06 0.09 0.04 -0.08 6 6 -0.14 0.10 0.10 0.21 -0.08 -0.15 0.01 0.06 0.00 7 6 0.04 0.15 0.03 0.13 0.26 0.04 -0.03 0.03 0.02 8 6 -0.02 -0.06 -0.01 -0.05 -0.10 -0.01 -0.05 -0.07 0.03 9 6 0.02 0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.05 0.04 10 1 0.00 -0.07 0.02 -0.02 0.13 0.01 -0.02 -0.44 0.05 11 1 0.37 0.20 -0.28 -0.28 -0.09 0.17 -0.30 -0.26 0.28 12 1 -0.36 -0.29 0.25 -0.30 -0.28 0.18 0.25 0.15 -0.23 13 1 0.01 -0.01 -0.05 0.02 -0.05 -0.04 0.18 -0.16 -0.34 14 6 0.05 -0.06 -0.04 -0.08 -0.02 0.05 -0.01 -0.03 0.00 15 1 0.05 0.24 0.01 -0.09 -0.44 -0.02 -0.03 -0.23 -0.02 16 1 -0.25 -0.25 0.12 0.06 0.03 0.00 -0.20 -0.17 0.11 17 6 0.00 -0.08 -0.03 -0.08 -0.06 0.00 0.02 -0.01 -0.01 18 1 0.33 0.03 -0.10 0.12 0.02 -0.03 0.22 0.05 -0.07 19 1 -0.15 0.11 0.08 -0.36 0.24 0.21 0.12 -0.10 -0.07 37 38 39 A A A Frequencies -- 1392.3183 1461.7281 1493.2643 Red. masses -- 2.3697 1.3315 1.3447 Frc consts -- 2.7066 1.6762 1.7666 IR Inten -- 36.3084 2.0035 18.9219 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.10 0.04 0.02 0.06 -0.02 0.00 0.03 -0.01 5 6 0.11 0.12 -0.08 0.02 -0.02 -0.01 -0.03 -0.04 0.02 6 6 0.00 0.05 0.00 -0.06 -0.06 0.03 0.01 0.10 0.01 7 6 0.05 -0.07 -0.03 0.08 0.03 -0.03 0.07 -0.06 -0.04 8 6 0.16 0.07 -0.13 -0.01 -0.03 -0.01 -0.04 -0.01 0.04 9 6 -0.07 -0.01 0.09 -0.04 0.02 0.07 0.02 -0.01 -0.03 10 1 -0.05 -0.08 0.04 0.01 -0.28 -0.02 0.01 0.00 0.00 11 1 -0.36 -0.20 0.29 -0.07 -0.09 0.05 0.15 0.08 -0.10 12 1 -0.39 -0.30 0.28 0.11 0.02 -0.07 0.15 0.10 -0.08 13 1 -0.15 0.05 0.19 0.12 -0.17 -0.24 0.02 0.00 -0.01 14 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 15 1 -0.03 -0.19 0.00 0.03 0.46 0.06 0.00 -0.41 -0.06 16 1 -0.12 -0.10 0.06 0.32 0.21 -0.18 -0.36 -0.25 0.21 17 6 -0.04 0.01 0.02 0.01 -0.01 -0.01 0.02 0.01 -0.01 18 1 -0.29 -0.06 0.09 -0.36 -0.13 0.09 -0.49 -0.15 0.12 19 1 -0.18 0.15 0.09 -0.29 0.29 0.19 -0.26 0.31 0.19 40 41 42 A A A Frequencies -- 1531.7973 1559.2305 1675.5069 Red. masses -- 2.8019 3.5675 4.3673 Frc consts -- 3.8735 5.1101 7.2237 IR Inten -- 40.1439 22.2460 7.2683 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 -0.08 -0.10 0.11 -0.05 0.34 0.07 0.00 0.00 -0.01 5 6 0.10 0.12 -0.10 0.02 -0.09 -0.04 -0.03 -0.04 0.02 6 6 -0.03 0.00 0.02 -0.03 0.02 0.03 0.13 0.32 -0.03 7 6 0.01 0.01 -0.01 -0.02 -0.04 0.00 0.18 -0.11 -0.10 8 6 -0.12 -0.02 0.13 0.03 0.10 -0.02 -0.02 -0.01 0.02 9 6 0.13 -0.03 -0.20 0.06 -0.25 -0.13 0.00 0.00 0.00 10 1 -0.08 0.32 0.12 -0.05 -0.59 0.13 0.01 -0.01 0.01 11 1 -0.23 -0.14 0.23 -0.07 -0.23 0.18 0.13 0.07 -0.09 12 1 0.15 0.17 -0.07 -0.23 -0.13 0.27 0.08 0.04 -0.04 13 1 -0.17 0.32 0.36 -0.18 -0.01 0.33 0.01 0.00 0.00 14 6 -0.03 -0.05 0.01 0.02 0.01 -0.01 -0.13 -0.26 0.04 15 1 -0.02 0.28 0.05 0.01 0.05 -0.01 -0.14 0.46 0.15 16 1 0.21 0.11 -0.12 -0.01 -0.01 0.01 0.38 0.04 -0.22 17 6 0.06 -0.01 -0.02 -0.01 0.01 0.01 -0.18 0.05 0.08 18 1 -0.22 -0.10 0.04 0.07 0.03 -0.01 0.19 0.20 -0.03 19 1 -0.11 0.18 0.12 0.07 -0.08 -0.05 0.13 -0.31 -0.10 43 44 45 A A A Frequencies -- 1707.8411 3175.8111 3178.7067 Red. masses -- 5.1094 1.0598 1.0591 Frc consts -- 8.7804 6.2977 6.3049 IR Inten -- 1.5872 1.9680 3.9500 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.05 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.16 -0.19 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.35 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.04 0.01 -0.01 0.00 0.02 0.02 0.00 -0.02 11 1 -0.11 -0.05 0.08 0.03 -0.07 -0.03 -0.04 0.11 0.05 12 1 0.17 0.10 -0.06 0.01 -0.03 -0.02 0.01 -0.02 -0.02 13 1 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.11 0.18 -0.04 -0.02 -0.04 0.01 0.02 0.05 0.00 15 1 0.10 -0.21 -0.13 0.36 0.02 -0.24 -0.39 -0.02 0.27 16 1 -0.26 -0.04 0.18 -0.17 0.41 0.19 0.20 -0.48 -0.22 17 6 -0.29 0.06 0.12 0.05 -0.01 -0.02 0.04 -0.01 -0.02 18 1 0.34 0.30 -0.03 -0.11 0.50 0.19 -0.10 0.45 0.17 19 1 0.08 -0.40 -0.13 -0.37 -0.36 0.01 -0.31 -0.30 0.01 46 47 48 A A A Frequencies -- 3189.9450 3207.4514 3216.8461 Red. masses -- 1.0878 1.0889 1.0920 Frc consts -- 6.5216 6.6001 6.6575 IR Inten -- 2.8969 2.8764 6.9932 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.02 -0.04 0.00 0.05 0.03 0.00 -0.04 5 6 0.03 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.06 -0.04 9 6 0.00 0.01 0.00 0.02 0.04 -0.01 0.01 0.03 -0.01 10 1 0.23 -0.01 -0.26 0.47 -0.02 -0.52 -0.35 0.01 0.39 11 1 -0.29 0.79 0.36 0.10 -0.28 -0.12 -0.04 0.12 0.05 12 1 -0.01 0.03 0.02 -0.04 0.24 0.16 -0.11 0.64 0.41 13 1 -0.03 -0.07 0.02 -0.23 -0.48 0.16 -0.14 -0.29 0.09 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.01 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 16 1 -0.04 0.09 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 19 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 49 50 51 A A A Frequencies -- 3229.2210 3256.3577 3260.2029 Red. masses -- 1.0972 1.1168 1.1162 Frc consts -- 6.7413 6.9776 6.9901 IR Inten -- 7.3417 7.5605 3.4522 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.22 -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.07 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.09 0.46 0.30 0.00 -0.03 -0.02 0.00 -0.01 -0.01 13 1 0.31 0.65 -0.22 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.03 0.03 0.06 -0.03 -0.04 15 1 0.00 0.00 0.00 0.38 0.03 -0.25 -0.50 -0.04 0.34 16 1 0.00 -0.01 0.00 0.14 -0.35 -0.15 -0.17 0.43 0.19 17 6 0.00 0.00 0.00 0.03 0.07 0.01 0.02 0.06 0.01 18 1 0.00 0.00 0.00 0.12 -0.49 -0.20 0.09 -0.36 -0.14 19 1 -0.02 -0.02 0.00 -0.42 -0.39 0.02 -0.34 -0.31 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1117.440672000.106182185.93275 X 0.99911 0.01834 -0.03802 Y -0.01696 0.99919 0.03643 Z 0.03866 -0.03575 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07751 0.04330 0.03962 Rotational constants (GHZ): 1.61507 0.90232 0.82562 1 imaginary frequencies ignored. Zero-point vibrational energy 371114.0 (Joules/Mol) 88.69839 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.55 153.48 225.82 275.33 338.64 (Kelvin) 436.02 495.89 567.38 588.83 672.90 689.94 723.93 777.78 842.79 975.16 1035.72 1067.11 1077.54 1091.85 1232.22 1253.48 1300.98 1319.48 1343.78 1399.49 1405.23 1448.61 1513.34 1567.58 1648.02 1703.29 1720.61 1805.57 1911.28 1978.37 2003.23 2103.10 2148.47 2203.91 2243.38 2410.68 2457.20 4569.28 4573.44 4589.61 4614.80 4628.32 4646.12 4685.17 4690.70 Zero-point correction= 0.141350 (Hartree/Particle) Thermal correction to Energy= 0.150941 Thermal correction to Enthalpy= 0.151885 Thermal correction to Gibbs Free Energy= 0.106480 Sum of electronic and zero-point Energies= -858.023374 Sum of electronic and thermal Energies= -858.013782 Sum of electronic and thermal Enthalpies= -858.012838 Sum of electronic and thermal Free Energies= -858.058244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.717 37.433 95.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.970 Vibrational 92.940 31.471 24.330 Vibration 1 0.600 1.963 3.900 Vibration 2 0.606 1.944 3.329 Vibration 3 0.621 1.895 2.586 Vibration 4 0.634 1.852 2.215 Vibration 5 0.655 1.787 1.838 Vibration 6 0.694 1.668 1.400 Vibration 7 0.723 1.586 1.190 Vibration 8 0.761 1.482 0.984 Vibration 9 0.774 1.450 0.929 Vibration 10 0.825 1.322 0.744 Vibration 11 0.836 1.295 0.711 Vibration 12 0.858 1.243 0.650 Vibration 13 0.896 1.160 0.564 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.105420D-48 -48.977075 -112.773883 Total V=0 0.109450D+17 16.039216 36.931660 Vib (Bot) 0.155635D-62 -62.807893 -144.620517 Vib (Bot) 1 0.258694D+01 0.412786 0.950474 Vib (Bot) 2 0.192135D+01 0.283607 0.653028 Vib (Bot) 3 0.128927D+01 0.110343 0.254075 Vib (Bot) 4 0.104536D+01 0.019265 0.044359 Vib (Bot) 5 0.834825D+00 -0.078404 -0.180533 Vib (Bot) 6 0.626462D+00 -0.203106 -0.467668 Vib (Bot) 7 0.537148D+00 -0.269906 -0.621481 Vib (Bot) 8 0.453839D+00 -0.343098 -0.790013 Vib (Bot) 9 0.432541D+00 -0.363973 -0.838079 Vib (Bot) 10 0.361358D+00 -0.442062 -1.017885 Vib (Bot) 11 0.348909D+00 -0.457288 -1.052943 Vib (Bot) 12 0.325729D+00 -0.487144 -1.121690 Vib (Bot) 13 0.292921D+00 -0.533249 -1.227851 Vib (Bot) 14 0.258634D+00 -0.587314 -1.352340 Vib (V=0) 0.161584D+03 2.208398 5.085025 Vib (V=0) 1 0.313481D+01 0.496212 1.142570 Vib (V=0) 2 0.248534D+01 0.395386 0.910411 Vib (V=0) 3 0.188283D+01 0.274811 0.632775 Vib (V=0) 4 0.165878D+01 0.219789 0.506083 Vib (V=0) 5 0.147310D+01 0.168234 0.387372 Vib (V=0) 6 0.130153D+01 0.114455 0.263542 Vib (V=0) 7 0.123384D+01 0.091261 0.210135 Vib (V=0) 8 0.117526D+01 0.070132 0.161486 Vib (V=0) 9 0.116113D+01 0.064880 0.149393 Vib (V=0) 10 0.111691D+01 0.048019 0.110567 Vib (V=0) 11 0.110970D+01 0.045207 0.104092 Vib (V=0) 12 0.109674D+01 0.040104 0.092343 Vib (V=0) 13 0.107949D+01 0.033217 0.076484 Vib (V=0) 14 0.106293D+01 0.026505 0.061031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.791232D+06 5.898304 13.581346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002906205 -0.000687901 -0.003739637 2 8 0.000035492 0.000013752 -0.000009920 3 8 -0.003855937 0.002518129 -0.003697801 4 6 -0.000002097 0.000000145 0.000005569 5 6 0.002856642 0.000698751 0.003750119 6 6 -0.000004291 -0.000003641 0.000001734 7 6 -0.000001352 -0.000000643 0.000000216 8 6 0.003869366 -0.002532125 0.003700049 9 6 0.000005751 -0.000006403 -0.000006400 10 1 -0.000000530 -0.000000783 -0.000000318 11 1 0.000000332 -0.000001269 0.000001181 12 1 -0.000000540 0.000000222 -0.000002097 13 1 -0.000000963 -0.000000981 -0.000002441 14 6 0.000002391 0.000002917 -0.000000648 15 1 0.000000718 -0.000000848 0.000000129 16 1 0.000000777 -0.000000606 0.000003150 17 6 0.000001684 0.000000055 -0.000001436 18 1 -0.000001518 0.000000329 -0.000002316 19 1 0.000000282 0.000000901 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869366 RMS 0.001423949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005918945 RMS 0.000806084 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00435 0.01280 0.01484 0.01499 0.01885 Eigenvalues --- 0.02205 0.02477 0.02672 0.02710 0.02872 Eigenvalues --- 0.03064 0.03561 0.03660 0.04660 0.07569 Eigenvalues --- 0.10213 0.10664 0.11050 0.11180 0.11628 Eigenvalues --- 0.12062 0.12386 0.13057 0.15804 0.17291 Eigenvalues --- 0.18336 0.18640 0.19314 0.22358 0.28096 Eigenvalues --- 0.30113 0.31710 0.33478 0.35878 0.35927 Eigenvalues --- 0.36276 0.36385 0.36543 0.36576 0.36780 Eigenvalues --- 0.36807 0.37444 0.38448 0.40924 0.48650 Eigenvalues --- 0.54065 0.56164 0.59299 0.607401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80127 -0.00004 0.00000 -0.00007 -0.00007 2.80120 R2 2.92600 0.00003 0.00000 0.00007 0.00007 2.92607 R3 4.35612 0.00477 0.00000 0.00000 0.00000 4.35612 R4 3.67308 0.00592 0.00000 0.00000 0.00000 3.67308 R5 2.67363 0.00000 0.00000 0.00001 0.00001 2.67364 R6 2.61713 0.00000 0.00000 0.00001 0.00001 2.61714 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R8 2.79382 0.00000 0.00000 -0.00001 -0.00001 2.79381 R9 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R10 2.80804 0.00000 0.00000 -0.00001 -0.00001 2.80803 R11 2.54464 0.00000 0.00000 0.00001 0.00001 2.54465 R12 2.79423 0.00000 0.00000 0.00000 0.00000 2.79423 R13 2.53846 0.00000 0.00000 0.00000 0.00000 2.53846 R14 2.66416 -0.00001 0.00000 -0.00001 -0.00001 2.66415 R15 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R16 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R17 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R20 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 A1 1.98471 0.00000 0.00000 0.00001 0.00001 1.98472 A2 2.05495 0.00000 0.00000 0.00005 0.00005 2.05500 A3 2.07172 -0.00001 0.00000 -0.00001 -0.00001 2.07171 A4 2.08634 0.00000 0.00000 0.00000 0.00000 2.08633 A5 2.10053 0.00000 0.00000 0.00001 0.00001 2.10054 A6 2.08125 0.00000 0.00000 0.00002 0.00002 2.08126 A7 2.06484 0.00000 0.00000 -0.00001 -0.00001 2.06484 A8 2.02762 0.00000 0.00000 0.00000 0.00000 2.02762 A9 1.99540 0.00000 0.00000 0.00000 0.00000 1.99540 A10 2.11293 0.00000 0.00000 0.00002 0.00002 2.11295 A11 2.17330 0.00000 0.00000 -0.00002 -0.00002 2.17328 A12 1.98313 -0.00001 0.00000 -0.00001 -0.00001 1.98313 A13 2.19998 0.00000 0.00000 -0.00001 -0.00001 2.19997 A14 2.09971 0.00000 0.00000 0.00002 0.00002 2.09973 A15 1.63085 -0.00001 0.00000 0.00001 0.00001 1.63086 A16 1.78850 0.00000 0.00000 -0.00001 -0.00001 1.78849 A17 1.71602 0.00001 0.00000 0.00000 0.00000 1.71603 A18 2.06416 0.00001 0.00000 0.00000 0.00000 2.06416 A19 2.03581 0.00000 0.00000 0.00000 0.00000 2.03581 A20 2.08013 -0.00001 0.00000 0.00000 0.00000 2.08013 A21 2.03662 0.00000 0.00000 -0.00001 -0.00001 2.03661 A22 2.11936 0.00000 0.00000 0.00000 0.00000 2.11937 A23 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A24 2.13409 0.00000 0.00000 -0.00001 -0.00001 2.13407 A25 2.11396 0.00000 0.00000 0.00000 0.00000 2.11396 A26 2.03514 0.00000 0.00000 0.00001 0.00001 2.03515 A27 2.11460 0.00000 0.00000 0.00000 0.00000 2.11460 A28 2.13244 0.00000 0.00000 -0.00001 -0.00001 2.13243 A29 2.03603 0.00000 0.00000 0.00001 0.00001 2.03604 D1 -1.63620 0.00001 0.00000 -0.00005 -0.00005 -1.63625 D2 -1.38478 0.00000 0.00000 0.00007 0.00007 -1.38470 D3 0.70872 0.00001 0.00000 0.00007 0.00007 0.70879 D4 2.84645 0.00001 0.00000 0.00007 0.00007 2.84652 D5 -0.58872 0.00000 0.00000 0.00004 0.00004 -0.58868 D6 3.05659 0.00000 0.00000 0.00001 0.00001 3.05661 D7 2.78843 0.00000 0.00000 0.00004 0.00004 2.78847 D8 0.15055 0.00000 0.00000 0.00002 0.00002 0.15057 D9 0.03504 0.00000 0.00000 0.00000 0.00000 0.03504 D10 -2.89402 0.00001 0.00000 0.00001 0.00001 -2.89400 D11 2.93911 0.00000 0.00000 -0.00001 -0.00001 2.93910 D12 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D13 0.45280 0.00000 0.00000 -0.00008 -0.00008 0.45272 D14 -2.74613 0.00000 0.00000 -0.00014 -0.00014 -2.74626 D15 3.10111 0.00000 0.00000 -0.00006 -0.00006 3.10105 D16 -0.09782 0.00000 0.00000 -0.00012 -0.00012 -0.09794 D17 0.17576 0.00000 0.00000 0.00008 0.00008 0.17585 D18 -2.93709 0.00000 0.00000 0.00010 0.00010 -2.93699 D19 -2.90622 0.00000 0.00000 0.00015 0.00015 -2.90608 D20 0.26411 0.00000 0.00000 0.00016 0.00016 0.26427 D21 -3.07500 0.00000 0.00000 0.00009 0.00009 -3.07491 D22 0.06809 0.00000 0.00000 0.00008 0.00008 0.06817 D23 0.00319 0.00000 0.00000 0.00002 0.00002 0.00321 D24 -3.13691 0.00000 0.00000 0.00001 0.00001 -3.13690 D25 1.12592 -0.00001 0.00000 -0.00007 -0.00007 1.12585 D26 -0.72659 0.00000 0.00000 -0.00006 -0.00006 -0.72665 D27 2.89029 0.00000 0.00000 -0.00006 -0.00006 2.89023 D28 -2.04259 0.00000 0.00000 -0.00008 -0.00008 -2.04267 D29 2.38809 0.00000 0.00000 -0.00008 -0.00008 2.38801 D30 -0.27822 0.00000 0.00000 -0.00007 -0.00007 -0.27829 D31 -3.10626 0.00000 0.00000 0.00004 0.00004 -3.10622 D32 0.05282 0.00000 0.00000 0.00004 0.00004 0.05286 D33 0.06583 0.00000 0.00000 0.00006 0.00006 0.06589 D34 -3.05828 0.00000 0.00000 0.00006 0.00006 -3.05822 D35 -1.12951 0.00001 0.00000 0.00001 0.00001 -1.12950 D36 1.80113 0.00001 0.00000 -0.00001 -0.00001 1.80112 D37 0.63116 0.00000 0.00000 0.00001 0.00001 0.63117 D38 -2.72138 0.00000 0.00000 0.00000 0.00000 -2.72139 D39 -2.99799 0.00000 0.00000 0.00001 0.00001 -2.99798 D40 -0.06735 0.00000 0.00000 -0.00001 -0.00001 -0.06735 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.988163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5484 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3052 -DE/DX = 0.0048 ! ! R4 R(3,8) 1.9437 -DE/DX = 0.0059 ! ! R5 R(4,5) 1.4148 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3849 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0861 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4784 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4859 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3466 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4786 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3433 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4098 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0852 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0848 -DE/DX = 0.0 ! ! R17 R(14,15) 1.085 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0858 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7155 -DE/DX = 0.0 ! ! A2 A(1,3,8) 117.7402 -DE/DX = 0.0 ! ! A3 A(5,4,9) 118.7008 -DE/DX = 0.0 ! ! A4 A(5,4,10) 119.5383 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.3514 -DE/DX = 0.0 ! ! A6 A(4,5,6) 119.2467 -DE/DX = 0.0 ! ! A7 A(4,5,11) 118.3069 -DE/DX = 0.0 ! ! A8 A(6,5,11) 116.1739 -DE/DX = 0.0 ! ! A9 A(5,6,7) 114.3278 -DE/DX = 0.0 ! ! A10 A(5,6,14) 121.0618 -DE/DX = 0.0 ! ! A11 A(7,6,14) 124.5212 -DE/DX = 0.0 ! ! A12 A(6,7,8) 113.6252 -DE/DX = 0.0 ! ! A13 A(6,7,17) 126.0498 -DE/DX = 0.0 ! ! A14 A(8,7,17) 120.3047 -DE/DX = 0.0 ! ! A15 A(3,8,7) 93.4407 -DE/DX = 0.0 ! ! A16 A(3,8,9) 102.4733 -DE/DX = 0.0 ! ! A17 A(3,8,12) 98.3208 -DE/DX = 0.0 ! ! A18 A(7,8,9) 118.2677 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.6431 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.1827 -DE/DX = 0.0 ! ! A21 A(4,9,8) 116.6895 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.4305 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.7297 -DE/DX = 0.0 ! ! A24 A(6,14,15) 122.2742 -DE/DX = 0.0 ! ! A25 A(6,14,16) 121.121 -DE/DX = 0.0 ! ! A26 A(15,14,16) 116.6047 -DE/DX = 0.0 ! ! A27 A(7,17,18) 121.1574 -DE/DX = 0.0 ! ! A28 A(7,17,19) 122.1798 -DE/DX = 0.0 ! ! A29 A(18,17,19) 116.6557 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -93.7474 -DE/DX = 0.0 ! ! D2 D(1,3,8,7) -79.3418 -DE/DX = 0.0 ! ! D3 D(1,3,8,9) 40.6064 -DE/DX = 0.0 ! ! D4 D(1,3,8,12) 163.0893 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -33.7309 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 175.13 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 159.7651 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) 8.626 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 2.0077 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -165.8149 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) 168.3988 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.5762 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 25.9433 -DE/DX = 0.0 ! ! D14 D(4,5,6,14) -157.3414 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 177.6802 -DE/DX = 0.0 ! ! D16 D(11,5,6,14) -5.6045 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) 10.0704 -DE/DX = 0.0 ! ! D18 D(5,6,7,17) -168.2829 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) -166.5143 -DE/DX = 0.0 ! ! D20 D(14,6,7,17) 15.1323 -DE/DX = 0.0 ! ! D21 D(5,6,14,15) -176.1843 -DE/DX = 0.0 ! ! D22 D(5,6,14,16) 3.9012 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) 0.1825 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) -179.732 -DE/DX = 0.0 ! ! D25 D(6,7,8,3) 64.5104 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) -41.6306 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) 165.6012 -DE/DX = 0.0 ! ! D28 D(17,7,8,3) -117.0316 -DE/DX = 0.0 ! ! D29 D(17,7,8,9) 136.8274 -DE/DX = 0.0 ! ! D30 D(17,7,8,12) -15.9408 -DE/DX = 0.0 ! ! D31 D(6,7,17,18) -177.9755 -DE/DX = 0.0 ! ! D32 D(6,7,17,19) 3.0263 -DE/DX = 0.0 ! ! D33 D(8,7,17,18) 3.7719 -DE/DX = 0.0 ! ! D34 D(8,7,17,19) -175.2263 -DE/DX = 0.0 ! ! D35 D(3,8,9,4) -64.7162 -DE/DX = 0.0 ! ! D36 D(3,8,9,13) 103.1972 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 36.1627 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) -155.9239 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -171.772 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 15:14:45 2016.