Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.91022 1.37771 0. C 3.99797 1.14673 0.77254 C 4.93619 2.21347 1.11184 C 4.66312 3.54722 0.58354 C 3.49002 3.72231 -0.26721 C 2.64725 2.6977 -0.53574 H 6.33588 0.92155 2.10214 H 2.20616 0.58244 -0.24537 H 4.21089 0.15483 1.17006 C 6.10427 1.92806 1.77728 C 5.55516 4.57056 0.75581 H 3.31595 4.72048 -0.67003 H 1.76423 2.82786 -1.15758 H 6.31247 4.5907 1.53189 O 7.19305 3.68092 -0.21787 O 7.24283 1.1666 -0.9277 S 7.49128 2.26905 -0.05821 H 5.48387 5.49821 0.20095 H 6.6709 2.67809 2.31657 Add virtual bond connecting atoms O15 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0348 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5021 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3435 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7947 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9978 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6467 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2077 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3647 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1587 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.3648 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.8472 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4688 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8436 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2439 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4659 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4876 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7917 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2146 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1734 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1117 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9104 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9721 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1727 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0911 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6803 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.238 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7028 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3425 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.353 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0073 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.958 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6563 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9156 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6986 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.542 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4865 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7106 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4121 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2608 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3387 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1015 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.9524 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) -164.7301 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 102.0767 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 134.3339 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910217 1.377709 0.000000 2 6 0 3.997973 1.146733 0.772543 3 6 0 4.936189 2.213472 1.111840 4 6 0 4.663124 3.547222 0.583538 5 6 0 3.490017 3.722308 -0.267206 6 6 0 2.647254 2.697702 -0.535739 7 1 0 6.335882 0.921548 2.102140 8 1 0 2.206162 0.582445 -0.245372 9 1 0 4.210889 0.154827 1.170059 10 6 0 6.104268 1.928064 1.777278 11 6 0 5.555164 4.570559 0.755814 12 1 0 3.315946 4.720478 -0.670030 13 1 0 1.764234 2.827856 -1.157578 14 1 0 6.312473 4.590704 1.531893 15 8 0 7.193052 3.680919 -0.217868 16 8 0 7.242826 1.166604 -0.927704 17 16 0 7.491283 2.269048 -0.058210 18 1 0 5.483866 5.498207 0.200949 19 1 0 6.670905 2.678095 2.316573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457489 1.460583 0.000000 4 C 2.849559 2.498099 1.460328 0.000000 5 C 2.429961 2.823594 2.503950 1.459658 0.000000 6 C 1.448636 2.437529 2.861506 2.457274 1.353579 7 H 4.045029 2.698954 2.146835 3.463876 4.642952 8 H 1.090113 2.136623 3.457647 3.938738 3.392271 9 H 2.134532 1.089601 2.183453 3.472300 3.913094 10 C 3.696427 2.460985 1.374290 2.474588 3.772736 11 C 4.214415 3.761344 2.462873 1.368442 2.455796 12 H 3.433316 3.913800 3.476396 2.182396 1.090372 13 H 2.180869 3.397224 3.948294 3.457244 2.138021 14 H 4.923960 4.218348 2.778819 2.169927 3.457908 15 O 4.867743 4.196611 3.002491 2.657191 3.703595 16 O 4.435843 3.663374 3.252114 3.821787 4.588187 17 S 4.667337 3.762042 2.810803 3.169235 4.262133 18 H 4.862361 4.633565 3.452413 2.150891 2.710797 19 H 4.604377 3.445818 2.162521 2.791053 4.228988 6 7 8 9 10 6 C 0.000000 7 H 4.870226 0.000000 8 H 2.180181 4.762393 0.000000 9 H 3.438156 2.443815 2.491030 0.000000 10 C 4.230052 1.082707 4.593151 2.664201 0.000000 11 C 3.692106 3.967039 5.303135 4.634368 2.885773 12 H 2.134668 5.588990 4.305261 5.003201 4.643450 13 H 1.087818 5.929565 2.463593 4.306866 5.315910 14 H 4.614368 3.713278 6.007212 4.921848 2.682017 15 O 4.661763 3.705578 5.871147 4.822133 2.870289 16 O 4.859751 3.172153 5.116132 3.823211 3.032006 17 S 4.886348 2.796036 5.550870 4.091401 2.325747 18 H 4.053629 5.028545 5.925138 5.577755 3.951662 19 H 4.932123 1.801022 5.557809 3.705814 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658873 0.000000 13 H 4.590123 2.495502 0.000000 14 H 1.084537 3.720817 5.570221 0.000000 15 O 2.102901 4.039441 5.575198 2.159813 0.000000 16 O 4.155640 5.302528 5.729535 4.317364 2.613068 17 S 3.115790 4.880294 5.858325 3.050919 1.451831 18 H 1.083277 2.462386 4.776194 1.811509 2.529676 19 H 2.694859 4.934255 6.013948 2.098159 2.775191 16 17 18 19 16 O 0.000000 17 S 1.425880 0.000000 18 H 4.809426 3.811083 0.000000 19 H 3.624504 2.545571 3.719941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515614 -1.170947 -0.231149 2 6 0 -1.427858 -1.401923 0.541394 3 6 0 -0.489642 -0.335184 0.880691 4 6 0 -0.762707 0.998566 0.352389 5 6 0 -1.935814 1.173652 -0.498355 6 6 0 -2.778577 0.149046 -0.766888 7 1 0 0.910051 -1.627108 1.870991 8 1 0 -3.219669 -1.966211 -0.476521 9 1 0 -1.214942 -2.393829 0.938910 10 6 0 0.678437 -0.620592 1.546129 11 6 0 0.129333 2.021903 0.524665 12 1 0 -2.109885 2.171822 -0.901179 13 1 0 -3.661597 0.279200 -1.388727 14 1 0 0.886642 2.042048 1.300744 15 8 0 1.767221 1.132263 -0.449017 16 8 0 1.816995 -1.382052 -1.158853 17 16 0 2.065452 -0.279608 -0.289359 18 1 0 0.058034 2.949551 -0.030200 19 1 0 1.245074 0.129439 2.085424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575415 0.8107806 0.6888908 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 701.0910788067 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-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) = -858.173040777 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239610. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.53D-01 1.54D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 3.09D-02 4.83D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.31D-04 3.57D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 6.52D-07 1.04D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.13D-10 3.51D-06. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-12 1.04D-07. 10 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.01D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 328 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 -- -89.02003 -19.16870 -19.14365 -10.22884 -10.22181 Alpha occ. eigenvalues -- -10.21301 -10.21093 -10.20626 -10.20572 -10.20233 Alpha occ. eigenvalues -- -10.20064 -8.06049 -6.02510 -6.02287 -6.01902 Alpha occ. eigenvalues -- -1.10144 -1.01867 -0.87269 -0.79867 -0.78534 Alpha occ. eigenvalues -- -0.71808 -0.66924 -0.60787 -0.60323 -0.56800 Alpha occ. eigenvalues -- -0.52065 -0.50100 -0.48314 -0.46839 -0.45468 Alpha occ. eigenvalues -- -0.44822 -0.43459 -0.43157 -0.42231 -0.40708 Alpha occ. eigenvalues -- -0.37501 -0.36677 -0.34716 -0.34400 -0.32332 Alpha occ. eigenvalues -- -0.30537 -0.27658 -0.25346 -0.20814 Alpha virt. eigenvalues -- -0.07857 -0.03795 0.01076 0.03888 0.07293 Alpha virt. eigenvalues -- 0.08856 0.09270 0.11221 0.13717 0.15219 Alpha virt. eigenvalues -- 0.15876 0.16659 0.16986 0.18922 0.20649 Alpha virt. eigenvalues -- 0.23608 0.26698 0.30678 0.31345 0.31913 Alpha virt. eigenvalues -- 0.33062 0.36235 0.39115 0.41337 0.46828 Alpha virt. eigenvalues -- 0.47773 0.48200 0.49003 0.50604 0.51861 Alpha virt. eigenvalues -- 0.55302 0.56246 0.57157 0.58903 0.59521 Alpha virt. eigenvalues -- 0.60654 0.61944 0.62427 0.63327 0.65801 Alpha virt. eigenvalues -- 0.67070 0.67980 0.70715 0.71620 0.77755 Alpha virt. eigenvalues -- 0.80051 0.81032 0.81571 0.82766 0.83140 Alpha virt. eigenvalues -- 0.83406 0.85312 0.87259 0.87756 0.90257 Alpha virt. eigenvalues -- 0.92577 0.94361 0.94970 0.97366 1.00021 Alpha virt. eigenvalues -- 1.00199 1.01426 1.03399 1.08181 1.08610 Alpha virt. eigenvalues -- 1.10507 1.11796 1.16103 1.17640 1.18441 Alpha virt. eigenvalues -- 1.20191 1.21401 1.25529 1.27661 1.33799 Alpha virt. eigenvalues -- 1.35972 1.36593 1.41559 1.43384 1.44890 Alpha virt. eigenvalues -- 1.47689 1.48151 1.51150 1.53533 1.62060 Alpha virt. eigenvalues -- 1.68118 1.70423 1.74405 1.79206 1.79712 Alpha virt. eigenvalues -- 1.80358 1.81833 1.86038 1.87225 1.90106 Alpha virt. eigenvalues -- 1.93371 1.93702 1.95146 1.96434 1.97571 Alpha virt. eigenvalues -- 1.99749 2.03426 2.06742 2.09071 2.10699 Alpha virt. eigenvalues -- 2.15639 2.17506 2.19474 2.22017 2.24125 Alpha virt. eigenvalues -- 2.25894 2.28703 2.31386 2.33925 2.34599 Alpha virt. eigenvalues -- 2.38780 2.51615 2.55742 2.60103 2.61615 Alpha virt. eigenvalues -- 2.65318 2.71334 2.76038 2.79088 2.80535 Alpha virt. eigenvalues -- 2.82793 2.83504 2.95678 3.14755 3.36511 Alpha virt. eigenvalues -- 3.76585 3.86193 3.96511 4.07708 4.12444 Alpha virt. eigenvalues -- 4.16131 4.22209 4.28936 4.37469 4.40581 Alpha virt. eigenvalues -- 4.71990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879091 0.565303 -0.014216 -0.035779 -0.023526 0.466361 2 C 0.565303 4.989989 0.446917 -0.012451 -0.058727 -0.025346 3 C -0.014216 0.446917 4.726942 0.454007 -0.018646 -0.036394 4 C -0.035779 -0.012451 0.454007 4.679535 0.433103 -0.016498 5 C -0.023526 -0.058727 -0.018646 0.433103 5.001742 0.568618 6 C 0.466361 -0.025346 -0.036394 -0.016498 0.568618 4.892137 7 H 0.000188 -0.005964 -0.022661 0.004264 -0.000147 0.000016 8 H 0.356617 -0.036716 0.003575 0.000790 0.004449 -0.041424 9 H -0.042585 0.356767 -0.040432 0.004627 0.000398 0.004461 10 C 0.008390 -0.086123 0.447965 -0.073256 0.012027 -0.000434 11 C -0.000515 0.011933 -0.056769 0.496150 -0.078311 0.008267 12 H 0.004554 0.000403 0.004584 -0.042066 0.355114 -0.041978 13 H -0.041292 0.004421 0.000759 0.003411 -0.036641 0.358076 14 H 0.000010 -0.000078 -0.010862 -0.018988 0.004538 -0.000209 15 O 0.000060 -0.000159 -0.013988 -0.008410 -0.000969 0.000003 16 O 0.000055 0.002939 -0.001370 -0.000750 -0.000044 -0.000027 17 S -0.000402 -0.003493 -0.016394 -0.012040 0.000278 0.000330 18 H 0.000021 -0.000173 0.003991 -0.020589 -0.006271 0.000151 19 H -0.000203 0.004373 -0.022501 -0.009410 -0.000068 0.000010 7 8 9 10 11 12 1 C 0.000188 0.356617 -0.042585 0.008390 -0.000515 0.004554 2 C -0.005964 -0.036716 0.356767 -0.086123 0.011933 0.000403 3 C -0.022661 0.003575 -0.040432 0.447965 -0.056769 0.004584 4 C 0.004264 0.000790 0.004627 -0.073256 0.496150 -0.042066 5 C -0.000147 0.004449 0.000398 0.012027 -0.078311 0.355114 6 C 0.000016 -0.041424 0.004461 -0.000434 0.008267 -0.041978 7 H 0.521210 -0.000014 0.006360 0.357073 0.000290 0.000002 8 H -0.000014 0.581389 -0.005628 -0.000207 0.000008 -0.000181 9 H 0.006360 -0.005628 0.586005 -0.009196 -0.000150 0.000016 10 C 0.357073 -0.000207 -0.009196 5.565545 -0.049668 -0.000142 11 C 0.000290 0.000008 -0.000150 -0.049668 5.294774 -0.008756 12 H 0.000002 -0.000181 0.000016 -0.000142 -0.008756 0.590907 13 H 0.000000 -0.004737 -0.000176 0.000008 -0.000204 -0.005633 14 H -0.000075 0.000000 -0.000006 0.006374 0.354956 0.000003 15 O 0.000840 0.000000 -0.000005 -0.000570 -0.008306 -0.000030 16 O 0.000398 -0.000002 0.000012 -0.019687 0.000076 0.000000 17 S -0.009833 0.000001 0.000214 0.039144 0.007070 -0.000003 18 H 0.000001 0.000000 0.000002 0.000372 0.355505 0.006294 19 H -0.033834 0.000002 -0.000028 0.344639 0.006789 -0.000006 13 14 15 16 17 18 1 C -0.041292 0.000010 0.000060 0.000055 -0.000402 0.000021 2 C 0.004421 -0.000078 -0.000159 0.002939 -0.003493 -0.000173 3 C 0.000759 -0.010862 -0.013988 -0.001370 -0.016394 0.003991 4 C 0.003411 -0.018988 -0.008410 -0.000750 -0.012040 -0.020589 5 C -0.036641 0.004538 -0.000969 -0.000044 0.000278 -0.006271 6 C 0.358076 -0.000209 0.000003 -0.000027 0.000330 0.000151 7 H 0.000000 -0.000075 0.000840 0.000398 -0.009833 0.000001 8 H -0.004737 0.000000 0.000000 -0.000002 0.000001 0.000000 9 H -0.000176 -0.000006 -0.000005 0.000012 0.000214 0.000002 10 C 0.000008 0.006374 -0.000570 -0.019687 0.039144 0.000372 11 C -0.000204 0.354956 -0.008306 0.000076 0.007070 0.355505 12 H -0.005633 0.000003 -0.000030 0.000000 -0.000003 0.006294 13 H 0.583439 0.000002 0.000000 0.000000 0.000000 -0.000013 14 H 0.000002 0.527883 -0.013632 0.000012 -0.004204 -0.037296 15 O 0.000000 -0.013632 8.436789 -0.014629 0.096164 -0.001009 16 O 0.000000 0.000012 -0.014629 8.265975 0.231135 0.000001 17 S 0.000000 -0.004204 0.096164 0.231135 14.946625 -0.000174 18 H -0.000013 -0.037296 -0.001009 0.000001 -0.000174 0.519275 19 H 0.000000 0.006843 -0.000246 0.001123 -0.026705 -0.000099 19 1 C -0.000203 2 C 0.004373 3 C -0.022501 4 C -0.009410 5 C -0.000068 6 C 0.000010 7 H -0.033834 8 H 0.000002 9 H -0.000028 10 C 0.344639 11 C 0.006789 12 H -0.000006 13 H 0.000000 14 H 0.006843 15 O -0.000246 16 O 0.001123 17 S -0.026705 18 H -0.000099 19 H 0.543507 Mulliken charges: 1 1 C -0.122129 2 C -0.153813 3 C 0.165490 4 C 0.174350 5 C -0.156919 6 C -0.136120 7 H 0.181885 8 H 0.142080 9 H 0.139343 10 C -0.542253 11 C -0.333139 12 H 0.136920 13 H 0.138581 14 H 0.184728 15 O -0.471903 16 O -0.465215 17 S 0.752287 18 H 0.180012 19 H 0.185815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019950 2 C -0.014470 3 C 0.165490 4 C 0.174350 5 C -0.019999 6 C 0.002461 10 C -0.174554 11 C 0.031601 15 O -0.471903 16 O -0.465215 17 S 0.752287 APT charges: 1 1 C -0.395389 2 C -0.614146 3 C -0.361227 4 C -0.419433 5 C -0.601021 6 C -0.428681 7 H 0.540374 8 H 0.712342 9 H 0.502262 10 C -0.830190 11 C -0.643546 12 H 0.551274 13 H 0.734220 14 H 0.451466 15 O -0.261939 16 O -0.159486 17 S 0.169728 18 H 0.587352 19 H 0.466038 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316954 2 C -0.111883 3 C -0.361227 4 C -0.419433 5 C -0.049746 6 C 0.305538 10 C 0.176222 11 C 0.395273 15 O -0.261939 16 O -0.159486 17 S 0.169728 Electronic spatial extent (au): = 1772.1832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2202 Y= 1.2066 Z= 2.2077 Tot= 3.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5841 YY= -65.8381 ZZ= -70.8317 XY= 2.3118 XZ= 7.4566 YZ= -3.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1661 YY= 2.5799 ZZ= -2.4138 XY= 2.3118 XZ= 7.4566 YZ= -3.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5552 YYY= 8.2017 ZZZ= -3.4200 XYY= -5.5772 XXY= -4.4443 XXZ= -9.0654 XZZ= 8.9099 YZZ= 2.7324 YYZ= 4.8792 XYZ= -0.7965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.8717 YYYY= -568.3291 ZZZZ= -336.0748 XXXY= 16.5015 XXXZ= 33.6057 YYYX= 9.5686 YYYZ= -13.5930 ZZZX= 2.3850 ZZZY= 0.0510 XXYY= -330.6749 XXZZ= -279.2761 YYZZ= -158.2906 XXYZ= -3.5271 YYXZ= 15.7093 ZZXY= 3.1033 N-N= 7.010910788067D+02 E-N=-3.419194987550D+03 KE= 8.528899506525D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 272.922 -5.987 244.929 15.278 -3.799 135.119 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010455595 0.011251468 -0.009904968 2 6 0.018792883 0.005096007 0.007141546 3 6 -0.033692315 -0.000726491 -0.004444063 4 6 -0.023133232 -0.009363341 -0.002727168 5 6 0.013870226 0.007326167 0.005846895 6 6 -0.003819374 -0.015926916 0.001819235 7 1 -0.003043311 -0.004007809 -0.000867133 8 1 0.002806683 0.000159317 0.002199300 9 1 -0.001154309 0.001609018 -0.001154152 10 6 0.020783392 0.000215092 0.005522927 11 6 0.006598446 0.009650318 0.003212647 12 1 -0.000557521 -0.002281209 0.000494494 13 1 0.001469043 0.002322953 0.000558764 14 1 -0.005535299 -0.000424581 0.001412039 15 8 -0.014781282 0.057103728 -0.034192071 16 8 -0.030361911 -0.036369412 -0.060612849 17 16 0.070270707 -0.029958547 0.085228315 18 1 -0.005269597 0.001292064 -0.000696992 19 1 -0.002787633 0.003032176 0.001163234 ------------------------------------------------------------------- Cartesian Forces: Max 0.085228315 RMS 0.021971347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082198989 RMS 0.015741257 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01818 0.00610 0.01237 0.01332 0.01608 Eigenvalues --- 0.01808 0.01977 0.01994 0.02134 0.02193 Eigenvalues --- 0.02646 0.02751 0.02824 0.03028 0.03786 Eigenvalues --- 0.04981 0.08829 0.10738 0.11059 0.11415 Eigenvalues --- 0.11722 0.12439 0.12586 0.12914 0.14022 Eigenvalues --- 0.17506 0.18484 0.18727 0.19745 0.21892 Eigenvalues --- 0.24894 0.28993 0.29708 0.32562 0.35153 Eigenvalues --- 0.35368 0.35546 0.35745 0.36044 0.36314 Eigenvalues --- 0.36793 0.37253 0.37341 0.47260 0.54253 Eigenvalues --- 0.54588 0.55952 0.57996 0.75022 0.79507 Eigenvalues --- 0.81936 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.55991 0.40553 -0.34350 -0.29733 0.28858 R18 D17 D26 D37 D15 1 -0.19381 -0.15200 -0.13021 -0.12741 -0.11682 RFO step: Lambda0=9.451960943D-04 Lambda=-4.06210437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05451445 RMS(Int)= 0.00385856 Iteration 2 RMS(Cart)= 0.00465278 RMS(Int)= 0.00006261 Iteration 3 RMS(Cart)= 0.00003303 RMS(Int)= 0.00005963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00781 0.00000 0.01294 0.01294 2.57168 R2 2.73753 -0.00995 0.00000 -0.01993 -0.01993 2.71760 R3 2.06001 -0.00242 0.00000 -0.00466 -0.00466 2.05535 R4 2.76010 -0.01421 0.00000 -0.02849 -0.02849 2.73161 R5 2.05905 -0.00211 0.00000 -0.00438 -0.00438 2.05467 R6 2.75962 -0.00700 0.00000 0.00723 0.00723 2.76685 R7 2.59703 0.01568 0.00000 0.01482 0.01482 2.61186 R8 2.75835 -0.01065 0.00000 -0.02163 -0.02164 2.73672 R9 2.58598 0.01390 0.00000 0.00642 0.00642 2.59240 R10 2.55789 0.00586 0.00000 0.00960 0.00959 2.56749 R11 2.06050 -0.00218 0.00000 -0.00476 -0.00476 2.05574 R12 2.05568 -0.00123 0.00000 -0.00255 -0.00255 2.05313 R13 2.04602 0.00281 0.00000 0.00438 0.00438 2.05040 R14 2.04795 0.00122 0.00000 -0.00013 -0.00013 2.04781 R15 2.04948 -0.00047 0.00000 -0.00808 -0.00812 2.04136 R16 3.97391 0.02613 0.00000 0.19192 0.19183 4.16574 R17 2.04710 0.00181 0.00000 0.00330 0.00330 2.05040 R18 4.08145 0.00053 0.00000 0.07978 0.07989 4.16135 R19 2.74356 0.07541 0.00000 0.06003 0.06003 2.80359 R20 2.69452 0.07037 0.00000 0.05902 0.05902 2.75354 A1 2.10862 -0.00079 0.00000 0.00273 0.00272 2.11134 A2 2.12096 -0.00228 0.00000 -0.01696 -0.01696 2.10400 A3 2.05359 0.00307 0.00000 0.01424 0.01424 2.06783 A4 2.12233 -0.00101 0.00000 -0.00040 -0.00040 2.12193 A5 2.11814 -0.00042 0.00000 -0.00832 -0.00832 2.10982 A6 2.04271 0.00142 0.00000 0.00871 0.00870 2.05142 A7 2.05205 0.00255 0.00000 -0.00185 -0.00185 2.05020 A8 2.10224 0.00124 0.00000 -0.00525 -0.00526 2.09698 A9 2.12208 -0.00391 0.00000 0.00746 0.00746 2.12954 A10 2.06087 0.00157 0.00000 0.00470 0.00469 2.06556 A11 2.11245 0.00224 0.00000 0.00277 0.00276 2.11522 A12 2.10316 -0.00369 0.00000 -0.00688 -0.00688 2.09628 A13 2.12377 -0.00056 0.00000 -0.00199 -0.00200 2.12177 A14 2.04141 0.00129 0.00000 0.00782 0.00782 2.04923 A15 2.11796 -0.00073 0.00000 -0.00584 -0.00583 2.11212 A16 2.09827 -0.00174 0.00000 -0.00315 -0.00316 2.09511 A17 2.05757 0.00345 0.00000 0.01593 0.01594 2.07351 A18 2.12732 -0.00171 0.00000 -0.01280 -0.01279 2.11453 A19 2.11784 -0.00383 0.00000 -0.01758 -0.01775 2.10009 A20 2.14317 -0.00267 0.00000 -0.00247 -0.00264 2.14054 A21 1.96299 0.00520 0.00000 0.03279 0.03261 1.99560 A22 2.16417 -0.00258 0.00000 -0.00043 -0.00040 2.16377 A23 1.70426 0.03111 0.00000 0.01893 0.01912 1.72338 A24 2.13293 -0.00701 0.00000 -0.01883 -0.01893 2.11400 A25 1.97859 0.00837 0.00000 0.02125 0.02122 1.99980 A26 1.74810 -0.01269 0.00000 0.01052 0.01070 1.75880 A27 2.11822 0.02331 0.00000 -0.01817 -0.01807 2.10015 A28 1.98701 0.01449 0.00000 -0.01052 -0.01065 1.97636 A29 2.27711 -0.08220 0.00000 -0.18084 -0.18084 2.09627 D1 0.01472 0.00039 0.00000 0.00344 0.00346 0.01818 D2 -3.12840 -0.00043 0.00000 -0.00172 -0.00168 -3.13008 D3 -3.13227 0.00077 0.00000 0.00407 0.00406 -3.12821 D4 0.00780 -0.00004 0.00000 -0.00110 -0.00108 0.00672 D5 -0.00156 0.00053 0.00000 0.00185 0.00186 0.00030 D6 3.13265 0.00034 0.00000 0.00066 0.00066 3.13331 D7 -3.13796 0.00018 0.00000 0.00134 0.00136 -3.13660 D8 -0.00375 -0.00001 0.00000 0.00016 0.00016 -0.00359 D9 -0.00303 -0.00171 0.00000 -0.00840 -0.00839 -0.01142 D10 -3.02137 -0.00032 0.00000 -0.01215 -0.01214 -3.03351 D11 3.14003 -0.00092 0.00000 -0.00343 -0.00340 3.13663 D12 0.12169 0.00046 0.00000 -0.00719 -0.00715 0.11454 D13 -0.02047 0.00202 0.00000 0.00800 0.00802 -0.01244 D14 -3.03846 0.00125 0.00000 0.00311 0.00310 -3.03536 D15 2.99639 0.00101 0.00000 0.01084 0.01088 3.00726 D16 -0.02161 0.00024 0.00000 0.00595 0.00596 -0.01565 D17 -0.04717 -0.00118 0.00000 -0.00162 -0.00159 -0.04876 D18 -2.79851 0.00184 0.00000 -0.04893 -0.04895 -2.84746 D19 -3.06049 -0.00021 0.00000 -0.00481 -0.00479 -3.06528 D20 0.47137 0.00281 0.00000 -0.05213 -0.05215 0.41921 D21 0.03417 -0.00122 0.00000 -0.00318 -0.00317 0.03100 D22 -3.11814 -0.00099 0.00000 -0.00389 -0.00389 -3.12203 D23 3.05285 -0.00002 0.00000 0.00239 0.00239 3.05525 D24 -0.09946 0.00021 0.00000 0.00167 0.00167 -0.09779 D25 -0.37598 -0.00228 0.00000 0.05029 0.05038 -0.32560 D26 1.03560 0.00459 0.00000 0.01035 0.01035 1.04595 D27 2.90574 0.00845 0.00000 0.03023 0.03013 2.93587 D28 2.89220 -0.00346 0.00000 0.04445 0.04454 2.93673 D29 -1.97941 0.00341 0.00000 0.00451 0.00451 -1.97490 D30 -0.10927 0.00727 0.00000 0.02438 0.02429 -0.08498 D31 -0.02337 -0.00006 0.00000 -0.00185 -0.00185 -0.02521 D32 3.12591 0.00012 0.00000 -0.00074 -0.00075 3.12517 D33 3.12942 -0.00031 0.00000 -0.00119 -0.00119 3.12823 D34 -0.00449 -0.00013 0.00000 -0.00008 -0.00008 -0.00458 D35 -0.69730 -0.00477 0.00000 0.00006 0.00023 -0.69707 D36 -2.87508 -0.00340 0.00000 0.01102 0.01090 -2.86418 D37 1.78157 -0.00682 0.00000 -0.02908 -0.02912 1.75246 D38 2.34457 -0.00544 0.00000 -0.05291 -0.05288 2.29169 Item Value Threshold Converged? Maximum Force 0.082199 0.000450 NO RMS Force 0.015741 0.000300 NO Maximum Displacement 0.303724 0.001800 NO RMS Displacement 0.056060 0.001200 NO Predicted change in Energy=-2.041411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905752 1.381577 0.006159 2 6 0 3.991400 1.152357 0.794068 3 6 0 4.916042 2.209834 1.135052 4 6 0 4.650438 3.541668 0.587861 5 6 0 3.495438 3.715517 -0.268329 6 6 0 2.648704 2.687739 -0.537877 7 1 0 6.277155 0.907882 2.161832 8 1 0 2.213931 0.576161 -0.229774 9 1 0 4.190187 0.161819 1.195942 10 6 0 6.075652 1.920873 1.829389 11 6 0 5.541281 4.570760 0.759056 12 1 0 3.323016 4.706944 -0.681564 13 1 0 1.775754 2.829418 -1.168985 14 1 0 6.315049 4.580281 1.512787 15 8 0 7.287784 3.671985 -0.241632 16 8 0 7.225801 1.269467 -1.088428 17 16 0 7.596800 2.232383 -0.059679 18 1 0 5.442521 5.496558 0.201898 19 1 0 6.659013 2.681276 2.335144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360873 0.000000 3 C 2.449832 1.445508 0.000000 4 C 2.836953 2.487099 1.464154 0.000000 5 C 2.422880 2.818591 2.500935 1.448209 0.000000 6 C 1.438091 2.436043 2.857956 2.450188 1.358655 7 H 4.029600 2.674925 2.145223 3.472812 4.639660 8 H 1.087647 2.130645 3.439919 3.924197 3.391062 9 H 2.133816 1.087283 2.173693 3.464819 3.905833 10 C 3.696387 2.450839 1.382134 2.489900 3.778712 11 C 4.205206 3.753510 2.471087 1.371838 2.443856 12 H 3.421277 3.906318 3.474678 2.175169 1.087852 13 H 2.180390 3.402234 3.943841 3.443489 2.133932 14 H 4.911715 4.203161 2.778295 2.169132 3.445343 15 O 4.950715 4.276371 3.107781 2.767785 3.792689 16 O 4.457972 3.744177 3.341129 3.821693 4.535563 17 S 4.768034 3.859308 2.935022 3.288554 4.366279 18 H 4.838034 4.618279 3.456951 2.144285 2.680364 19 H 4.604385 3.439284 2.168046 2.797793 4.225628 6 7 8 9 10 6 C 0.000000 7 H 4.860245 0.000000 8 H 2.177778 4.726480 0.000000 9 H 3.429660 2.417641 2.471828 0.000000 10 C 4.235092 1.085023 4.578350 2.655279 0.000000 11 C 3.687114 3.990736 5.292057 4.631964 2.907416 12 H 2.133667 5.589697 4.300878 4.993514 4.652320 13 H 1.086467 5.920241 2.480178 4.305630 5.320227 14 H 4.607496 3.729506 5.990715 4.913068 2.688866 15 O 4.751586 3.799773 5.943758 4.897243 2.970654 16 O 4.823320 3.405123 5.131940 3.957295 3.203253 17 S 4.991962 2.903597 5.634473 4.179573 2.445304 18 H 4.030154 5.059042 5.900885 5.569192 3.979335 19 H 4.933242 1.822301 5.546988 3.706825 1.083656 11 12 13 14 15 11 C 0.000000 12 H 2.648515 0.000000 13 H 4.574802 2.481271 0.000000 14 H 1.080239 3.712611 5.555413 0.000000 15 O 2.204415 4.121173 5.652643 2.202090 0.000000 16 O 4.141177 5.216658 5.669475 4.307816 2.548137 17 S 3.219238 4.977492 5.955803 3.102928 1.483595 18 H 1.085025 2.428229 4.736891 1.821894 2.632638 19 H 2.702504 4.932822 6.012245 2.097809 2.831365 16 17 18 19 16 O 0.000000 17 S 1.457111 0.000000 18 H 4.765850 3.919717 0.000000 19 H 3.746371 2.610771 3.735827 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541297 -1.154159 -0.261715 2 6 0 -1.471194 -1.388682 0.545659 3 6 0 -0.547504 -0.335815 0.903094 4 6 0 -0.796463 0.997217 0.351014 5 6 0 -1.934956 1.176704 -0.525870 6 6 0 -2.781888 0.153158 -0.810482 7 1 0 0.788283 -1.644393 1.954417 8 1 0 -3.232823 -1.956121 -0.509957 9 1 0 -1.284695 -2.380118 0.951192 10 6 0 0.597931 -0.630473 1.618252 11 6 0 0.096349 2.021830 0.538082 12 1 0 -2.094885 2.168893 -0.942288 13 1 0 -3.642598 0.299102 -1.457235 14 1 0 0.856450 2.027615 1.305630 15 8 0 1.856025 1.113997 -0.430848 16 8 0 1.797148 -1.288376 -1.278277 17 16 0 2.154423 -0.327107 -0.243150 18 1 0 0.012329 2.947985 -0.020898 19 1 0 1.175928 0.127088 2.134324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6322709 0.7758059 0.6756658 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 692.2221918723 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004740 0.006892 0.002902 Ang= -1.01 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) = -858.193646925 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003825040 0.004124891 -0.003539225 2 6 0.007010277 0.001524958 0.001851025 3 6 -0.013036340 0.000674236 -0.000071727 4 6 -0.008354211 -0.003820096 -0.000404348 5 6 0.005007962 0.002687697 0.001892533 6 6 -0.001496277 -0.005864105 0.000785013 7 1 -0.001845576 -0.001215613 0.000051246 8 1 0.001042106 -0.000214233 0.000906278 9 1 -0.000568939 0.000317239 -0.000565983 10 6 0.010013368 -0.000097478 0.000381895 11 6 0.001327124 0.004369472 0.000030343 12 1 -0.000385542 -0.000755144 0.000039058 13 1 0.000517418 0.001078786 0.000149156 14 1 -0.003002424 0.000101459 0.002068704 15 8 0.000248622 0.019799478 -0.010775212 16 8 -0.012029580 -0.010696103 -0.020524065 17 16 0.023828633 -0.013823122 0.026753719 18 1 -0.002850009 0.000424989 0.000205720 19 1 -0.001601570 0.001382686 0.000765870 ------------------------------------------------------------------- Cartesian Forces: Max 0.026753719 RMS 0.007548771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027013227 RMS 0.005200630 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01489 0.00617 0.01237 0.01336 0.01597 Eigenvalues --- 0.01804 0.01985 0.01994 0.02141 0.02193 Eigenvalues --- 0.02646 0.02751 0.02829 0.02923 0.03780 Eigenvalues --- 0.04996 0.08865 0.10746 0.11042 0.11402 Eigenvalues --- 0.11720 0.12439 0.12586 0.12913 0.14035 Eigenvalues --- 0.17507 0.18468 0.18718 0.19745 0.21813 Eigenvalues --- 0.24775 0.29428 0.30632 0.32557 0.35156 Eigenvalues --- 0.35367 0.35545 0.35744 0.36027 0.36308 Eigenvalues --- 0.36787 0.37254 0.37339 0.47227 0.54248 Eigenvalues --- 0.54571 0.55951 0.57901 0.74577 0.78149 Eigenvalues --- 0.81358 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.56512 0.39945 -0.34754 -0.30055 0.27303 R18 D17 D37 D15 D26 1 -0.17460 -0.15909 -0.15205 -0.12383 -0.11948 RFO step: Lambda0=2.046235273D-04 Lambda=-7.65722768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.05287936 RMS(Int)= 0.00615553 Iteration 2 RMS(Cart)= 0.01621152 RMS(Int)= 0.00029531 Iteration 3 RMS(Cart)= 0.00011049 RMS(Int)= 0.00028885 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57168 0.00289 0.00000 0.00725 0.00724 2.57892 R2 2.71760 -0.00324 0.00000 -0.00941 -0.00942 2.70817 R3 2.05535 -0.00070 0.00000 -0.00188 -0.00188 2.05347 R4 2.73161 -0.00458 0.00000 -0.01470 -0.01469 2.71693 R5 2.05467 -0.00060 0.00000 -0.00171 -0.00171 2.05295 R6 2.76685 -0.00326 0.00000 0.00377 0.00379 2.77064 R7 2.61186 0.00610 0.00000 0.01310 0.01310 2.62496 R8 2.73672 -0.00356 0.00000 -0.00624 -0.00624 2.73048 R9 2.59240 0.00474 0.00000 -0.00058 -0.00058 2.59182 R10 2.56749 0.00227 0.00000 0.00439 0.00438 2.57187 R11 2.05574 -0.00064 0.00000 -0.00204 -0.00204 2.05370 R12 2.05313 -0.00036 0.00000 -0.00095 -0.00095 2.05218 R13 2.05040 0.00081 0.00000 0.00183 0.00183 2.05222 R14 2.04781 0.00047 0.00000 0.00039 0.00039 2.04820 R15 2.04136 0.00003 0.00000 -0.00255 -0.00215 2.03921 R16 4.16574 0.01125 0.00000 0.25198 0.25179 4.41753 R17 2.05040 0.00052 0.00000 0.00130 0.00130 2.05170 R18 4.16135 0.00193 0.00000 0.11985 0.11985 4.28120 R19 2.80359 0.02701 0.00000 0.02921 0.02921 2.83279 R20 2.75354 0.02462 0.00000 0.03452 0.03452 2.78806 A1 2.11134 -0.00026 0.00000 0.00064 0.00063 2.11197 A2 2.10400 -0.00111 0.00000 -0.01145 -0.01145 2.09255 A3 2.06783 0.00136 0.00000 0.01080 0.01080 2.07863 A4 2.12193 -0.00051 0.00000 0.00016 0.00018 2.12211 A5 2.10982 -0.00038 0.00000 -0.00806 -0.00806 2.10176 A6 2.05142 0.00089 0.00000 0.00789 0.00788 2.05929 A7 2.05020 0.00091 0.00000 0.00061 0.00052 2.05072 A8 2.09698 0.00135 0.00000 -0.00399 -0.00413 2.09285 A9 2.12954 -0.00236 0.00000 0.00026 0.00012 2.12965 A10 2.06556 0.00096 0.00000 0.00011 0.00011 2.06567 A11 2.11522 -0.00103 0.00000 0.00491 0.00486 2.12008 A12 2.09628 0.00009 0.00000 -0.00343 -0.00349 2.09279 A13 2.12177 -0.00049 0.00000 -0.00058 -0.00057 2.12120 A14 2.04923 0.00081 0.00000 0.00549 0.00548 2.05471 A15 2.11212 -0.00032 0.00000 -0.00494 -0.00494 2.10718 A16 2.09511 -0.00062 0.00000 -0.00106 -0.00108 2.09403 A17 2.07351 0.00149 0.00000 0.01085 0.01086 2.08437 A18 2.11453 -0.00087 0.00000 -0.00982 -0.00981 2.10472 A19 2.10009 -0.00174 0.00000 -0.01939 -0.01958 2.08051 A20 2.14054 -0.00141 0.00000 -0.00982 -0.01001 2.13052 A21 1.99560 0.00236 0.00000 0.01984 0.01964 2.01524 A22 2.16377 -0.00122 0.00000 -0.00808 -0.00777 2.15600 A23 1.72338 0.00968 0.00000 0.00407 0.00406 1.72744 A24 2.11400 -0.00220 0.00000 -0.01069 -0.01091 2.10309 A25 1.99980 0.00302 0.00000 0.01896 0.01889 2.01869 A26 1.75880 -0.00272 0.00000 0.04658 0.04666 1.80546 A27 2.10015 0.00644 0.00000 -0.03482 -0.03415 2.06600 A28 1.97636 0.00430 0.00000 0.02473 0.02440 2.00076 A29 2.09627 -0.02226 0.00000 -0.05106 -0.05106 2.04521 D1 0.01818 0.00038 0.00000 0.00751 0.00751 0.02569 D2 -3.13008 0.00002 0.00000 0.00570 0.00569 -3.12439 D3 -3.12821 0.00040 0.00000 0.00355 0.00357 -3.12464 D4 0.00672 0.00004 0.00000 0.00174 0.00176 0.00848 D5 0.00030 0.00023 0.00000 0.00350 0.00352 0.00381 D6 3.13331 0.00002 0.00000 -0.00053 -0.00055 3.13275 D7 -3.13660 0.00022 0.00000 0.00744 0.00748 -3.12912 D8 -0.00359 0.00001 0.00000 0.00341 0.00341 -0.00018 D9 -0.01142 -0.00093 0.00000 -0.01544 -0.01543 -0.02685 D10 -3.03351 0.00015 0.00000 0.01320 0.01316 -3.02034 D11 3.13663 -0.00058 0.00000 -0.01363 -0.01360 3.12302 D12 0.11454 0.00050 0.00000 0.01501 0.01499 0.12953 D13 -0.01244 0.00086 0.00000 0.01275 0.01277 0.00033 D14 -3.03536 0.00071 0.00000 -0.00228 -0.00229 -3.03765 D15 3.00726 0.00004 0.00000 -0.01676 -0.01678 2.99048 D16 -0.01565 -0.00011 0.00000 -0.03179 -0.03184 -0.04750 D17 -0.04876 -0.00136 0.00000 -0.06013 -0.06007 -0.10884 D18 -2.84746 0.00099 0.00000 -0.03071 -0.03072 -2.87818 D19 -3.06528 -0.00048 0.00000 -0.03016 -0.03015 -3.09543 D20 0.41921 0.00188 0.00000 -0.00075 -0.00080 0.41841 D21 0.03100 -0.00030 0.00000 -0.00252 -0.00252 0.02848 D22 -3.12203 -0.00028 0.00000 -0.00555 -0.00554 -3.12758 D23 3.05525 -0.00023 0.00000 0.01292 0.01288 3.06813 D24 -0.09779 -0.00021 0.00000 0.00989 0.00986 -0.08793 D25 -0.32560 -0.00095 0.00000 0.03943 0.03950 -0.28611 D26 1.04595 0.00051 0.00000 -0.01973 -0.01973 1.02622 D27 2.93587 0.00305 0.00000 0.03616 0.03609 2.97196 D28 2.93673 -0.00116 0.00000 0.02388 0.02395 2.96068 D29 -1.97490 0.00030 0.00000 -0.03527 -0.03528 -2.01018 D30 -0.08498 0.00284 0.00000 0.02061 0.02055 -0.06443 D31 -0.02521 -0.00024 0.00000 -0.00581 -0.00580 -0.03101 D32 3.12517 -0.00004 0.00000 -0.00178 -0.00178 3.12338 D33 3.12823 -0.00027 0.00000 -0.00274 -0.00275 3.12548 D34 -0.00458 -0.00008 0.00000 0.00128 0.00126 -0.00332 D35 -0.69707 -0.00011 0.00000 0.11432 0.11487 -0.58220 D36 -2.86418 -0.00015 0.00000 0.10968 0.10949 -2.75469 D37 1.75246 -0.00351 0.00000 -0.12903 -0.12733 1.62513 D38 2.29169 -0.00354 0.00000 -0.14084 -0.14254 2.14915 Item Value Threshold Converged? Maximum Force 0.027013 0.000450 NO RMS Force 0.005201 0.000300 NO Maximum Displacement 0.250799 0.001800 NO RMS Displacement 0.049509 0.001200 NO Predicted change in Energy=-4.303395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917238 1.379656 0.004255 2 6 0 4.002990 1.158423 0.800883 3 6 0 4.909250 2.218488 1.150223 4 6 0 4.644898 3.547283 0.589831 5 6 0 3.498006 3.712211 -0.273415 6 6 0 2.655188 2.678098 -0.542703 7 1 0 6.247281 0.918754 2.199669 8 1 0 2.241352 0.561534 -0.229548 9 1 0 4.201365 0.166664 1.197463 10 6 0 6.079211 1.930014 1.841226 11 6 0 5.520458 4.587499 0.769970 12 1 0 3.319254 4.698295 -0.693842 13 1 0 1.788175 2.823407 -1.180274 14 1 0 6.298906 4.588768 1.517285 15 8 0 7.420501 3.638119 -0.206326 16 8 0 7.108628 1.312016 -1.174068 17 16 0 7.622340 2.158101 -0.080004 18 1 0 5.392693 5.516354 0.222539 19 1 0 6.663983 2.700815 2.329758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364704 0.000000 3 C 2.446425 1.437736 0.000000 4 C 2.833076 2.482588 1.466158 0.000000 5 C 2.419754 2.816196 2.499913 1.444907 0.000000 6 C 1.433104 2.435407 2.856227 2.448890 1.360973 7 H 4.015154 2.655351 2.140321 3.473957 4.634443 8 H 1.086650 2.126366 3.430298 3.919581 3.392325 9 H 2.131684 1.086376 2.171017 3.463311 3.902448 10 C 3.698031 2.447113 1.389068 2.497759 3.782929 11 C 4.201587 3.749964 2.475961 1.371533 2.438256 12 H 3.415015 3.902870 3.475357 2.174851 1.086771 13 H 2.182272 3.406253 3.941859 3.437752 2.129763 14 H 4.901361 4.189479 2.772022 2.163470 3.438022 15 O 5.042260 4.340823 3.187783 2.888960 3.923769 16 O 4.354397 3.683614 3.325851 3.765333 4.428173 17 S 4.769807 3.856813 2.979590 3.353158 4.411666 18 H 4.825743 4.610566 3.459803 2.138069 2.662844 19 H 4.603425 3.434723 2.168647 2.796526 4.221711 6 7 8 9 10 6 C 0.000000 7 H 4.849642 0.000000 8 H 2.179259 4.698529 0.000000 9 H 3.424345 2.399131 2.456406 0.000000 10 C 4.238712 1.085991 4.570558 2.655210 0.000000 11 C 3.684928 4.003998 5.287719 4.633200 2.919250 12 H 2.131905 5.588442 4.300027 4.989071 4.659111 13 H 1.085967 5.910614 2.495059 4.305276 5.323590 14 H 4.601183 3.733271 5.977774 4.904790 2.687411 15 O 4.872679 3.815783 6.024076 4.938062 2.984820 16 O 4.700844 3.504094 5.014550 3.922776 3.245555 17 S 5.015684 2.936610 5.614839 4.159424 2.474752 18 H 4.016867 5.077134 5.889446 5.566769 3.994157 19 H 4.931732 1.834749 5.539516 3.710593 1.083862 11 12 13 14 15 11 C 0.000000 12 H 2.645812 0.000000 13 H 4.565678 2.469013 0.000000 14 H 1.079102 3.712062 5.544368 0.000000 15 O 2.337658 4.264021 5.773684 2.265512 0.000000 16 O 4.126786 5.104592 5.530965 4.316960 2.538611 17 S 3.323002 5.034474 5.974170 3.195459 1.499050 18 H 1.085714 2.410005 4.713003 1.832486 2.797088 19 H 2.701881 4.931460 6.009065 2.087525 2.807593 16 17 18 19 16 O 0.000000 17 S 1.475376 0.000000 18 H 4.750938 4.042366 0.000000 19 H 3.795164 2.649517 3.739493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530155 -1.163740 -0.229874 2 6 0 -1.461561 -1.360718 0.595792 3 6 0 -0.561732 -0.290731 0.931229 4 6 0 -0.812919 1.020255 0.324731 5 6 0 -1.941302 1.158924 -0.567055 6 6 0 -2.779353 0.117320 -0.821964 7 1 0 0.752680 -1.557997 2.048068 8 1 0 -3.201832 -1.988425 -0.452479 9 1 0 -1.272558 -2.339853 1.026822 10 6 0 0.593196 -0.558206 1.655183 11 6 0 0.059741 2.065198 0.491052 12 1 0 -2.110192 2.131644 -1.021329 13 1 0 -3.632667 0.243231 -1.481757 14 1 0 0.822360 2.089212 1.254137 15 8 0 1.978849 1.085444 -0.415453 16 8 0 1.684934 -1.269273 -1.317377 17 16 0 2.176476 -0.390052 -0.239373 18 1 0 -0.055571 2.976780 -0.087304 19 1 0 1.168394 0.227069 2.131886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6109867 0.7665386 0.6728832 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1926795413 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012702 -0.000819 0.002619 Ang= 1.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198258755 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237332 0.000218137 -0.000158243 2 6 0.000279366 -0.000098946 -0.000236654 3 6 -0.000607791 0.000360905 0.000867083 4 6 -0.001945315 -0.001068877 0.000036030 5 6 0.000461212 0.000262697 0.000321652 6 6 -0.000237026 -0.000298912 0.000004967 7 1 -0.000176319 -0.000036809 0.000174473 8 1 0.000081259 -0.000050144 0.000034683 9 1 -0.000042228 -0.000010703 -0.000038283 10 6 0.000852004 0.000003313 -0.000910047 11 6 -0.001274912 0.001994837 -0.000073231 12 1 -0.000057388 -0.000032272 -0.000043779 13 1 0.000032651 0.000097997 0.000013467 14 1 -0.000775245 0.000494878 0.000873617 15 8 0.003461469 0.001849560 -0.002007204 16 8 -0.002589197 -0.000797178 -0.002033051 17 16 0.003834450 -0.002897275 0.002747324 18 1 -0.000850811 0.000042674 0.000295578 19 1 -0.000208848 -0.000033881 0.000131619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003834450 RMS 0.001171852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004159776 RMS 0.000885893 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01577 0.00855 0.01235 0.01338 0.01599 Eigenvalues --- 0.01796 0.01978 0.02002 0.02137 0.02191 Eigenvalues --- 0.02625 0.02734 0.02788 0.02832 0.03739 Eigenvalues --- 0.04964 0.08861 0.10737 0.11047 0.11402 Eigenvalues --- 0.11720 0.12439 0.12586 0.12911 0.14016 Eigenvalues --- 0.17500 0.18466 0.18699 0.19727 0.21786 Eigenvalues --- 0.24733 0.29420 0.30423 0.32535 0.35148 Eigenvalues --- 0.35361 0.35542 0.35735 0.35962 0.36301 Eigenvalues --- 0.36767 0.37253 0.37339 0.47215 0.54246 Eigenvalues --- 0.54562 0.55931 0.57870 0.74460 0.78053 Eigenvalues --- 0.81198 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 0.59236 -0.38629 0.34281 0.29658 -0.26167 R18 D17 D37 D15 D26 1 0.18636 0.15384 0.14111 0.12441 0.10908 RFO step: Lambda0=6.008268200D-05 Lambda=-1.17517819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03579453 RMS(Int)= 0.00200056 Iteration 2 RMS(Cart)= 0.00350439 RMS(Int)= 0.00029053 Iteration 3 RMS(Cart)= 0.00001465 RMS(Int)= 0.00029043 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57892 0.00018 0.00000 0.00381 0.00381 2.58273 R2 2.70817 -0.00015 0.00000 -0.00434 -0.00435 2.70382 R3 2.05347 -0.00002 0.00000 -0.00010 -0.00010 2.05337 R4 2.71693 0.00011 0.00000 -0.00641 -0.00640 2.71053 R5 2.05295 -0.00001 0.00000 -0.00012 -0.00012 2.05283 R6 2.77064 -0.00023 0.00000 -0.00640 -0.00639 2.76425 R7 2.62496 0.00011 0.00000 0.01202 0.01202 2.63698 R8 2.73048 -0.00029 0.00000 -0.00297 -0.00297 2.72751 R9 2.59182 0.00165 0.00000 0.00722 0.00722 2.59904 R10 2.57187 0.00017 0.00000 0.00227 0.00225 2.57412 R11 2.05370 0.00000 0.00000 -0.00008 -0.00008 2.05362 R12 2.05218 -0.00002 0.00000 -0.00011 -0.00011 2.05207 R13 2.05222 0.00006 0.00000 0.00077 0.00077 2.05299 R14 2.04820 -0.00008 0.00000 0.00101 0.00101 2.04921 R15 2.03921 0.00036 0.00000 0.00155 0.00192 2.04113 R16 4.41753 0.00416 0.00000 0.09008 0.08993 4.50746 R17 2.05170 -0.00001 0.00000 0.00008 0.00008 2.05178 R18 4.28120 0.00084 0.00000 0.04148 0.04146 4.32266 R19 2.83279 0.00388 0.00000 0.01070 0.01070 2.84349 R20 2.78806 0.00287 0.00000 0.00809 0.00809 2.79615 A1 2.11197 -0.00003 0.00000 -0.00031 -0.00031 2.11166 A2 2.09255 -0.00008 0.00000 -0.00132 -0.00132 2.09123 A3 2.07863 0.00011 0.00000 0.00161 0.00161 2.08024 A4 2.12211 0.00002 0.00000 -0.00014 -0.00011 2.12199 A5 2.10176 -0.00007 0.00000 -0.00172 -0.00174 2.10002 A6 2.05929 0.00005 0.00000 0.00187 0.00186 2.06115 A7 2.05072 -0.00009 0.00000 0.00059 0.00054 2.05126 A8 2.09285 0.00011 0.00000 0.00101 0.00089 2.09374 A9 2.12965 -0.00006 0.00000 -0.00486 -0.00496 2.12469 A10 2.06567 0.00012 0.00000 0.00191 0.00193 2.06759 A11 2.12008 0.00023 0.00000 0.00096 0.00094 2.12101 A12 2.09279 -0.00035 0.00000 -0.00217 -0.00219 2.09060 A13 2.12120 0.00008 0.00000 -0.00095 -0.00095 2.12025 A14 2.05471 0.00004 0.00000 0.00178 0.00178 2.05649 A15 2.10718 -0.00012 0.00000 -0.00086 -0.00086 2.10632 A16 2.09403 -0.00010 0.00000 -0.00128 -0.00129 2.09274 A17 2.08437 0.00015 0.00000 0.00201 0.00201 2.08638 A18 2.10472 -0.00006 0.00000 -0.00076 -0.00075 2.10396 A19 2.08051 -0.00013 0.00000 -0.01054 -0.01144 2.06907 A20 2.13052 -0.00008 0.00000 -0.01050 -0.01139 2.11914 A21 2.01524 0.00007 0.00000 -0.00355 -0.00453 2.01071 A22 2.15600 0.00042 0.00000 -0.00274 -0.00275 2.15325 A23 1.72744 0.00171 0.00000 0.01040 0.01035 1.73779 A24 2.10309 -0.00078 0.00000 -0.00611 -0.00646 2.09663 A25 2.01869 0.00029 0.00000 0.00584 0.00577 2.02446 A26 1.80546 0.00045 0.00000 0.03562 0.03561 1.84107 A27 2.06600 0.00003 0.00000 -0.02150 -0.02124 2.04476 A28 2.00076 0.00003 0.00000 0.02964 0.02975 2.03051 A29 2.04521 -0.00327 0.00000 -0.00803 -0.00803 2.03718 D1 0.02569 0.00008 0.00000 0.00269 0.00270 0.02839 D2 -3.12439 0.00009 0.00000 0.00365 0.00367 -3.12072 D3 -3.12464 0.00003 0.00000 0.00022 0.00022 -3.12441 D4 0.00848 0.00003 0.00000 0.00118 0.00119 0.00967 D5 0.00381 0.00001 0.00000 0.00288 0.00288 0.00669 D6 3.13275 -0.00003 0.00000 0.00038 0.00037 3.13312 D7 -3.12912 0.00007 0.00000 0.00534 0.00535 -3.12377 D8 -0.00018 0.00003 0.00000 0.00284 0.00284 0.00267 D9 -0.02685 -0.00011 0.00000 -0.00632 -0.00633 -0.03318 D10 -3.02034 0.00021 0.00000 0.01819 0.01823 -3.00212 D11 3.12302 -0.00011 0.00000 -0.00724 -0.00726 3.11576 D12 0.12953 0.00021 0.00000 0.01726 0.01730 0.14683 D13 0.00033 0.00005 0.00000 0.00459 0.00459 0.00492 D14 -3.03765 0.00010 0.00000 -0.00307 -0.00308 -3.04073 D15 2.99048 -0.00027 0.00000 -0.01992 -0.01989 2.97060 D16 -0.04750 -0.00021 0.00000 -0.02758 -0.02756 -0.07505 D17 -0.10884 -0.00038 0.00000 -0.04527 -0.04507 -0.15391 D18 -2.87818 0.00004 0.00000 0.03289 0.03273 -2.84545 D19 -3.09543 -0.00004 0.00000 -0.02012 -0.01996 -3.11540 D20 0.41841 0.00038 0.00000 0.05803 0.05784 0.47625 D21 0.02848 0.00005 0.00000 0.00071 0.00072 0.02920 D22 -3.12758 0.00000 0.00000 -0.00120 -0.00120 -3.12878 D23 3.06813 0.00003 0.00000 0.00843 0.00844 3.07657 D24 -0.08793 -0.00001 0.00000 0.00652 0.00652 -0.08140 D25 -0.28611 -0.00033 0.00000 -0.02738 -0.02734 -0.31345 D26 1.02622 -0.00098 0.00000 -0.04394 -0.04393 0.98228 D27 2.97196 0.00044 0.00000 0.00457 0.00453 2.97649 D28 2.96068 -0.00031 0.00000 -0.03539 -0.03536 2.92533 D29 -2.01018 -0.00096 0.00000 -0.05196 -0.05195 -2.06213 D30 -0.06443 0.00047 0.00000 -0.00344 -0.00349 -0.06792 D31 -0.03101 -0.00008 0.00000 -0.00446 -0.00446 -0.03547 D32 3.12338 -0.00004 0.00000 -0.00195 -0.00195 3.12143 D33 3.12548 -0.00004 0.00000 -0.00251 -0.00251 3.12296 D34 -0.00332 0.00001 0.00000 0.00000 0.00000 -0.00332 D35 -0.58220 -0.00012 0.00000 0.11070 0.11104 -0.47116 D36 -2.75469 -0.00011 0.00000 0.10054 0.10026 -2.65443 D37 1.62513 -0.00157 0.00000 -0.11804 -0.11662 1.50851 D38 2.14915 -0.00184 0.00000 -0.11786 -0.11929 2.02986 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.174836 0.001800 NO RMS Displacement 0.035116 0.001200 NO Predicted change in Energy=-6.018624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919524 1.377944 0.005245 2 6 0 4.010975 1.160589 0.798603 3 6 0 4.911905 2.221906 1.143985 4 6 0 4.645470 3.545200 0.580401 5 6 0 3.497451 3.708451 -0.279027 6 6 0 2.652402 2.672860 -0.541589 7 1 0 6.256308 0.928240 2.190646 8 1 0 2.246909 0.556288 -0.225329 9 1 0 4.214068 0.168687 1.192249 10 6 0 6.101949 1.935521 1.814059 11 6 0 5.518335 4.592672 0.760704 12 1 0 3.316165 4.693006 -0.701833 13 1 0 1.782656 2.817323 -1.175526 14 1 0 6.278367 4.607379 1.528031 15 8 0 7.502895 3.612508 -0.128231 16 8 0 7.016109 1.354325 -1.186295 17 16 0 7.615548 2.113294 -0.066459 18 1 0 5.380266 5.518104 0.209908 19 1 0 6.664417 2.710205 2.323378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366721 0.000000 3 C 2.445114 1.434349 0.000000 4 C 2.829611 2.477209 1.462779 0.000000 5 C 2.417865 2.813644 2.497090 1.443335 0.000000 6 C 1.430800 2.434912 2.854799 2.447889 1.362166 7 H 4.014018 2.652036 2.139274 3.469318 4.630351 8 H 1.086596 2.127332 3.428047 3.916106 3.391587 9 H 2.132399 1.086312 2.169104 3.458512 3.899759 10 C 3.702773 2.450274 1.395428 2.496859 3.782551 11 C 4.202263 3.748702 2.476932 1.375354 2.438618 12 H 3.412759 3.900262 3.472718 2.174543 1.086729 13 H 2.181399 3.406957 3.940413 3.436392 2.130338 14 H 4.902036 4.189689 2.775822 2.166236 3.436135 15 O 5.100822 4.366284 3.203988 2.944753 4.009430 16 O 4.266420 3.606686 3.257387 3.679820 4.329665 17 S 4.753790 3.827392 2.964229 3.360081 4.421361 18 H 4.820587 4.605372 3.457858 2.137648 2.656858 19 H 4.601401 3.430307 2.168111 2.794876 4.218848 6 7 8 9 10 6 C 0.000000 7 H 4.847365 0.000000 8 H 2.178146 4.695803 0.000000 9 H 3.422847 2.396761 2.455499 0.000000 10 C 4.241712 1.086398 4.574135 2.659406 0.000000 11 C 3.687169 4.002175 5.288372 4.632384 2.917295 12 H 2.132429 5.584295 4.299163 4.986306 4.657685 13 H 1.085911 5.908749 2.496134 4.305043 5.326488 14 H 4.601447 3.738396 5.978148 4.906736 2.692909 15 O 4.957932 3.759849 6.080731 4.941655 2.923598 16 O 4.603924 3.487488 4.930069 3.861947 3.189921 17 S 5.017139 2.889015 5.592118 4.115325 2.420523 18 H 4.012655 5.075197 5.884468 5.562488 3.991118 19 H 4.930081 1.832913 5.536212 3.707152 1.084395 11 12 13 14 15 11 C 0.000000 12 H 2.645493 0.000000 13 H 4.566853 2.468648 0.000000 14 H 1.080119 3.708675 5.543008 0.000000 15 O 2.385248 4.361790 5.869436 2.287453 0.000000 16 O 4.064606 5.007103 5.434106 4.300487 2.540836 17 S 3.351092 5.054039 5.978989 3.248217 1.504709 18 H 1.085755 2.402617 4.707062 1.836697 2.872488 19 H 2.701692 4.928914 6.007112 2.093055 2.743644 16 17 18 19 16 O 0.000000 17 S 1.479659 0.000000 18 H 4.686408 4.082352 0.000000 19 H 3.778875 2.640507 3.741670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531535 -1.158698 -0.190063 2 6 0 -1.447832 -1.343748 0.621892 3 6 0 -0.548136 -0.270041 0.930207 4 6 0 -0.806908 1.028497 0.308470 5 6 0 -1.946669 1.156768 -0.567717 6 6 0 -2.791200 0.112201 -0.793867 7 1 0 0.784169 -1.520037 2.043294 8 1 0 -3.203533 -1.988417 -0.391745 9 1 0 -1.250218 -2.318323 1.059186 10 6 0 0.635159 -0.529444 1.622841 11 6 0 0.066216 2.081398 0.452191 12 1 0 -2.122222 2.122732 -1.033630 13 1 0 -3.654808 0.230875 -1.441401 14 1 0 0.819186 2.127581 1.225210 15 8 0 2.057033 1.061417 -0.375874 16 8 0 1.575782 -1.238972 -1.341514 17 16 0 2.166314 -0.433982 -0.249426 18 1 0 -0.065056 2.982788 -0.138678 19 1 0 1.194366 0.265355 2.103979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6265173 0.7696024 0.6746826 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9377613401 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004084 -0.005061 0.003666 Ang= 0.86 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) = -858.198803616 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291398 -0.000352172 0.000314546 2 6 -0.000489284 -0.000370219 -0.000354625 3 6 0.002264170 -0.000630429 0.000635306 4 6 0.000471409 0.001310349 -0.000143513 5 6 -0.000230924 -0.000044130 -0.000354508 6 6 0.000016982 0.000536523 -0.000104307 7 1 0.000038985 -0.000084471 0.000030375 8 1 -0.000008101 -0.000008704 -0.000000144 9 1 -0.000010427 -0.000008677 0.000021776 10 6 -0.001878086 -0.000682413 0.000551338 11 6 -0.002113399 -0.000024586 0.001139271 12 1 -0.000013566 -0.000006701 -0.000013529 13 1 -0.000015380 0.000015054 0.000024418 14 1 -0.000273463 0.000191057 -0.000537219 15 8 0.002542355 -0.001275135 -0.001887600 16 8 0.000353646 0.000698316 0.000952224 17 16 -0.001683453 0.001089108 0.000528824 18 1 0.000063818 0.000018865 0.000032716 19 1 0.000673319 -0.000371635 -0.000835351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542355 RMS 0.000820971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987485 RMS 0.000792762 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01438 0.00900 0.01236 0.01338 0.01570 Eigenvalues --- 0.01795 0.01957 0.02004 0.02125 0.02191 Eigenvalues --- 0.02607 0.02719 0.02790 0.02832 0.03719 Eigenvalues --- 0.04957 0.08852 0.10731 0.11048 0.11401 Eigenvalues --- 0.11720 0.12439 0.12586 0.12908 0.14006 Eigenvalues --- 0.17491 0.18466 0.18695 0.19718 0.21782 Eigenvalues --- 0.24727 0.29408 0.30403 0.32526 0.35140 Eigenvalues --- 0.35355 0.35540 0.35726 0.35923 0.36298 Eigenvalues --- 0.36755 0.37252 0.37339 0.47219 0.54245 Eigenvalues --- 0.54563 0.55929 0.57878 0.74547 0.78168 Eigenvalues --- 0.81165 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 0.67296 -0.35435 0.33093 0.27056 -0.24733 R18 D17 D15 R7 D10 1 0.21520 0.11958 0.10702 -0.09309 -0.09298 RFO step: Lambda0=2.862926109D-04 Lambda=-1.02517519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02166235 RMS(Int)= 0.00024600 Iteration 2 RMS(Cart)= 0.00031093 RMS(Int)= 0.00009990 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58273 -0.00035 0.00000 0.00387 0.00387 2.58660 R2 2.70382 0.00019 0.00000 -0.00553 -0.00554 2.69828 R3 2.05337 0.00001 0.00000 0.00000 0.00000 2.05337 R4 2.71053 0.00062 0.00000 -0.00723 -0.00722 2.70331 R5 2.05283 0.00001 0.00000 -0.00009 -0.00009 2.05274 R6 2.76425 0.00238 0.00000 -0.00802 -0.00801 2.75624 R7 2.63698 -0.00088 0.00000 0.01117 0.01117 2.64814 R8 2.72751 0.00041 0.00000 -0.00608 -0.00608 2.72143 R9 2.59904 -0.00014 0.00000 0.00843 0.00843 2.60748 R10 2.57412 -0.00032 0.00000 0.00326 0.00325 2.57737 R11 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 R12 2.05207 0.00000 0.00000 -0.00006 -0.00006 2.05201 R13 2.05299 0.00009 0.00000 0.00061 0.00061 2.05361 R14 2.04921 -0.00031 0.00000 0.00056 0.00056 2.04977 R15 2.04113 -0.00048 0.00000 -0.00133 -0.00130 2.03983 R16 4.50746 0.00104 0.00000 -0.08614 -0.08614 4.42132 R17 2.05178 -0.00001 0.00000 -0.00005 -0.00005 2.05173 R18 4.32266 -0.00014 0.00000 -0.02315 -0.02316 4.29950 R19 2.84349 -0.00182 0.00000 0.00771 0.00771 2.85120 R20 2.79615 -0.00122 0.00000 -0.00141 -0.00141 2.79475 A1 2.11166 0.00013 0.00000 0.00004 0.00003 2.11169 A2 2.09123 -0.00006 0.00000 -0.00091 -0.00091 2.09032 A3 2.08024 -0.00006 0.00000 0.00086 0.00086 2.08110 A4 2.12199 0.00039 0.00000 -0.00096 -0.00095 2.12105 A5 2.10002 -0.00020 0.00000 -0.00104 -0.00104 2.09898 A6 2.06115 -0.00020 0.00000 0.00199 0.00198 2.06313 A7 2.05126 -0.00055 0.00000 0.00039 0.00036 2.05163 A8 2.09374 -0.00180 0.00000 0.00226 0.00219 2.09593 A9 2.12469 0.00234 0.00000 -0.00550 -0.00555 2.11914 A10 2.06759 -0.00050 0.00000 0.00368 0.00369 2.07128 A11 2.12101 0.00238 0.00000 -0.00665 -0.00667 2.11434 A12 2.09060 -0.00188 0.00000 0.00208 0.00205 2.09265 A13 2.12025 0.00043 0.00000 -0.00221 -0.00220 2.11805 A14 2.05649 -0.00019 0.00000 0.00239 0.00238 2.05887 A15 2.10632 -0.00024 0.00000 -0.00021 -0.00022 2.10610 A16 2.09274 0.00010 0.00000 -0.00120 -0.00121 2.09153 A17 2.08638 -0.00004 0.00000 0.00142 0.00143 2.08781 A18 2.10396 -0.00006 0.00000 -0.00025 -0.00024 2.10372 A19 2.06907 -0.00016 0.00000 -0.00796 -0.00841 2.06066 A20 2.11914 0.00078 0.00000 -0.00679 -0.00724 2.11190 A21 2.01071 -0.00022 0.00000 -0.00673 -0.00724 2.00347 A22 2.15325 0.00112 0.00000 -0.00096 -0.00119 2.15206 A23 1.73779 -0.00013 0.00000 0.00912 0.00914 1.74693 A24 2.09663 -0.00052 0.00000 -0.00164 -0.00178 2.09485 A25 2.02446 -0.00056 0.00000 -0.00196 -0.00218 2.02228 A26 1.84107 0.00056 0.00000 -0.00441 -0.00439 1.83668 A27 2.04476 -0.00299 0.00000 -0.00793 -0.00795 2.03682 A28 2.03051 -0.00235 0.00000 -0.01571 -0.01567 2.01484 A29 2.03718 -0.00025 0.00000 -0.00597 -0.00597 2.03121 D1 0.02839 -0.00003 0.00000 0.00413 0.00414 0.03253 D2 -3.12072 0.00004 0.00000 0.00281 0.00282 -3.11790 D3 -3.12441 -0.00005 0.00000 0.00276 0.00276 -3.12165 D4 0.00967 0.00002 0.00000 0.00143 0.00144 0.01110 D5 0.00669 -0.00008 0.00000 0.00112 0.00112 0.00781 D6 3.13312 0.00001 0.00000 -0.00064 -0.00065 3.13248 D7 -3.12377 -0.00006 0.00000 0.00250 0.00251 -3.12126 D8 0.00267 0.00003 0.00000 0.00074 0.00074 0.00341 D9 -0.03318 0.00021 0.00000 -0.00532 -0.00533 -0.03851 D10 -3.00212 0.00002 0.00000 0.01330 0.01333 -2.98878 D11 3.11576 0.00015 0.00000 -0.00401 -0.00402 3.11174 D12 0.14683 -0.00004 0.00000 0.01461 0.01464 0.16147 D13 0.00492 -0.00027 0.00000 0.00151 0.00150 0.00642 D14 -3.04073 -0.00020 0.00000 0.01203 0.01200 -3.02873 D15 2.97060 -0.00052 0.00000 -0.01664 -0.01660 2.95400 D16 -0.07505 -0.00045 0.00000 -0.00612 -0.00610 -0.08116 D17 -0.15391 -0.00001 0.00000 -0.01579 -0.01567 -0.16958 D18 -2.84545 -0.00096 0.00000 0.04014 0.04005 -2.80540 D19 -3.11540 0.00011 0.00000 0.00300 0.00309 -3.11230 D20 0.47625 -0.00084 0.00000 0.05893 0.05881 0.53506 D21 0.02920 0.00016 0.00000 0.00359 0.00361 0.03281 D22 -3.12878 0.00002 0.00000 0.00123 0.00124 -3.12753 D23 3.07657 0.00034 0.00000 -0.00724 -0.00725 3.06932 D24 -0.08140 0.00020 0.00000 -0.00960 -0.00962 -0.09102 D25 -0.31345 0.00001 0.00000 -0.04978 -0.04975 -0.36320 D26 0.98228 -0.00068 0.00000 -0.01192 -0.01191 0.97038 D27 2.97649 -0.00031 0.00000 -0.01163 -0.01163 2.96487 D28 2.92533 0.00000 0.00000 -0.03920 -0.03920 2.88612 D29 -2.06213 -0.00069 0.00000 -0.00135 -0.00136 -2.06349 D30 -0.06792 -0.00032 0.00000 -0.00105 -0.00108 -0.06900 D31 -0.03547 0.00001 0.00000 -0.00491 -0.00492 -0.04039 D32 3.12143 -0.00008 0.00000 -0.00314 -0.00315 3.11828 D33 3.12296 0.00015 0.00000 -0.00250 -0.00251 3.12046 D34 -0.00332 0.00006 0.00000 -0.00074 -0.00074 -0.00406 D35 -0.47116 -0.00073 0.00000 -0.01378 -0.01386 -0.48503 D36 -2.65443 -0.00032 0.00000 -0.01436 -0.01429 -2.66872 D37 1.50851 0.00029 0.00000 0.00306 0.00316 1.51167 D38 2.02986 -0.00062 0.00000 0.00731 0.00721 2.03707 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.094107 0.001800 NO RMS Displacement 0.021684 0.001200 NO Predicted change in Energy= 9.468344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921135 1.380171 0.003132 2 6 0 4.019056 1.161952 0.790835 3 6 0 4.915243 2.222423 1.135310 4 6 0 4.645635 3.542058 0.575661 5 6 0 3.498713 3.709012 -0.279113 6 6 0 2.650272 2.673179 -0.538691 7 1 0 6.278144 0.928651 2.158243 8 1 0 2.249103 0.557490 -0.225486 9 1 0 4.225762 0.168610 1.178799 10 6 0 6.123206 1.937863 1.786153 11 6 0 5.531382 4.585613 0.749853 12 1 0 3.316280 4.693944 -0.700510 13 1 0 1.777413 2.819394 -1.167875 14 1 0 6.269651 4.611287 1.536917 15 8 0 7.478499 3.619513 -0.115835 16 8 0 6.983074 1.348099 -1.136495 17 16 0 7.587182 2.117259 -0.027154 18 1 0 5.399422 5.508783 0.193845 19 1 0 6.662547 2.709198 2.325330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368768 0.000000 3 C 2.442885 1.430529 0.000000 4 C 2.824084 2.470589 1.458538 0.000000 5 C 2.415939 2.811238 2.493411 1.440119 0.000000 6 C 1.427869 2.434135 2.852289 2.445038 1.363886 7 H 4.014709 2.650984 2.139565 3.464037 4.625619 8 H 1.086598 2.128617 3.425210 3.910607 3.390648 9 H 2.133571 1.086266 2.166893 3.452568 3.897250 10 C 3.707215 2.453598 1.401337 2.494383 3.780245 11 C 4.200696 3.743029 2.472422 1.379817 2.441095 12 H 3.410622 3.897815 3.469197 2.173163 1.086714 13 H 2.179615 3.407143 3.937895 3.433491 2.131711 14 H 4.899507 4.185657 2.775316 2.169029 3.433680 15 O 5.079210 4.339286 3.176084 2.917067 3.984139 16 O 4.218902 3.540432 3.193974 3.634358 4.295322 17 S 4.724004 3.783285 2.915758 3.323572 4.394626 18 H 4.819100 4.599647 3.452673 2.140557 2.659992 19 H 4.599683 3.425885 2.169370 2.796950 4.218127 6 7 8 9 10 6 C 0.000000 7 H 4.845440 0.000000 8 H 2.176045 4.696072 0.000000 9 H 3.421229 2.397758 2.455692 0.000000 10 C 4.243449 1.086723 4.578295 2.664475 0.000000 11 C 3.690332 3.989309 5.286815 4.625857 2.904264 12 H 2.133833 5.578757 4.298228 4.983734 4.653848 13 H 1.085879 5.907161 2.495355 4.304411 5.328161 14 H 4.600469 3.734693 5.975294 4.903378 2.689008 15 O 4.938232 3.721965 6.060906 4.915802 2.877903 16 O 4.570162 3.395315 4.885231 3.788740 3.103074 17 S 4.994376 2.811109 5.564827 4.068255 2.337411 18 H 4.016851 5.060497 5.883507 5.555634 3.976277 19 H 4.929733 1.829216 5.533081 3.702302 1.084693 11 12 13 14 15 11 C 0.000000 12 H 2.649899 0.000000 13 H 4.570503 2.469915 0.000000 14 H 1.079429 3.706117 5.541388 0.000000 15 O 2.339664 4.338238 5.852295 2.275196 0.000000 16 O 4.018360 4.982985 5.409677 4.278376 2.538999 17 S 3.304969 5.033220 5.962185 3.225272 1.508788 18 H 1.085727 2.409007 4.712329 1.834840 2.826270 19 H 2.698628 4.928734 6.006593 2.096165 2.730154 16 17 18 19 16 O 0.000000 17 S 1.478915 0.000000 18 H 4.646402 4.041976 0.000000 19 H 3.733572 2.596060 3.738502 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529047 -1.147828 -0.179687 2 6 0 -1.428848 -1.346039 0.610124 3 6 0 -0.526611 -0.279281 0.917383 4 6 0 -0.792747 1.023248 0.317448 5 6 0 -1.942448 1.168326 -0.537586 6 6 0 -2.796481 0.128655 -0.760960 7 1 0 0.834825 -1.546275 1.975189 8 1 0 -3.205612 -1.974273 -0.379545 9 1 0 -1.224892 -2.327573 1.028415 10 6 0 0.682772 -0.548613 1.572057 11 6 0 0.098272 2.067775 0.455085 12 1 0 -2.122306 2.140289 -0.989124 13 1 0 -3.671283 0.258886 -1.390956 14 1 0 0.839890 2.114934 1.237995 15 8 0 2.037548 1.066088 -0.387445 16 8 0 1.527972 -1.234132 -1.333931 17 16 0 2.140018 -0.433096 -0.251835 18 1 0 -0.031940 2.973535 -0.129249 19 1 0 1.227707 0.236906 2.084468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6505279 0.7833312 0.6817560 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 692.5338546922 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003893 -0.004836 0.001626 Ang= -0.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198705479 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107329 -0.000244873 -0.000009092 2 6 -0.000036848 -0.000347006 0.000035681 3 6 0.000208609 0.000018495 0.000095291 4 6 0.000984140 0.000752576 -0.000073412 5 6 -0.000225863 0.000169824 -0.000201519 6 6 -0.000109142 0.000236407 -0.000105141 7 1 -0.000124881 -0.000056123 0.000287919 8 1 -0.000029478 0.000009229 -0.000017569 9 1 0.000003537 -0.000012707 0.000010824 10 6 0.000269256 -0.000986429 0.000303107 11 6 -0.001426209 -0.000282493 0.000355562 12 1 0.000015890 0.000003175 -0.000028950 13 1 -0.000019193 -0.000011956 0.000012100 14 1 0.000071356 0.000065362 -0.000166456 15 8 0.001075181 0.002051155 -0.000697096 16 8 -0.000257484 -0.000825070 -0.000897388 17 16 -0.000929393 -0.000322323 0.001534304 18 1 0.000266602 -0.000053743 -0.000202298 19 1 0.000371248 -0.000163501 -0.000235868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051155 RMS 0.000539091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285525 RMS 0.000568908 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01231 0.00813 0.01239 0.01337 0.01517 Eigenvalues --- 0.01792 0.01947 0.02004 0.02124 0.02191 Eigenvalues --- 0.02613 0.02712 0.02830 0.02840 0.03710 Eigenvalues --- 0.04962 0.08849 0.10733 0.11048 0.11399 Eigenvalues --- 0.11718 0.12439 0.12585 0.12904 0.13978 Eigenvalues --- 0.17487 0.18464 0.18698 0.19718 0.21781 Eigenvalues --- 0.24724 0.29412 0.30432 0.32529 0.35146 Eigenvalues --- 0.35359 0.35541 0.35733 0.35948 0.36298 Eigenvalues --- 0.36761 0.37253 0.37339 0.47215 0.54248 Eigenvalues --- 0.54560 0.55944 0.57868 0.74520 0.78142 Eigenvalues --- 0.81139 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65682 0.37006 -0.31847 -0.27520 0.24970 R18 D17 D15 D10 R7 1 -0.21534 -0.13239 -0.12562 0.10431 0.10208 RFO step: Lambda0=1.219015482D-07 Lambda=-7.53563488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762957 RMS(Int)= 0.00004963 Iteration 2 RMS(Cart)= 0.00008698 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58660 0.00015 0.00000 0.00035 0.00035 2.58694 R2 2.69828 0.00013 0.00000 0.00081 0.00081 2.69909 R3 2.05337 0.00002 0.00000 0.00003 0.00003 2.05340 R4 2.70331 0.00048 0.00000 0.00135 0.00135 2.70465 R5 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R6 2.75624 0.00176 0.00000 0.00199 0.00199 2.75823 R7 2.64814 0.00085 0.00000 0.00146 0.00146 2.64961 R8 2.72143 0.00045 0.00000 0.00176 0.00176 2.72319 R9 2.60748 -0.00030 0.00000 -0.00197 -0.00197 2.60550 R10 2.57737 0.00000 0.00000 -0.00015 -0.00015 2.57722 R11 2.05359 0.00001 0.00000 0.00000 0.00000 2.05359 R12 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R13 2.05361 0.00013 0.00000 0.00050 0.00050 2.05411 R14 2.04977 -0.00005 0.00000 0.00012 0.00012 2.04989 R15 2.03983 -0.00010 0.00000 0.00017 0.00018 2.04000 R16 4.42132 -0.00024 0.00000 0.01333 0.01333 4.43466 R17 2.05173 0.00003 0.00000 -0.00002 -0.00002 2.05170 R18 4.29950 -0.00020 0.00000 0.00472 0.00472 4.30422 R19 2.85120 0.00109 0.00000 0.00252 0.00252 2.85372 R20 2.79475 0.00121 0.00000 0.00202 0.00202 2.79677 A1 2.11169 0.00005 0.00000 -0.00003 -0.00003 2.11166 A2 2.09032 0.00001 0.00000 0.00027 0.00027 2.09059 A3 2.08110 -0.00006 0.00000 -0.00025 -0.00025 2.08086 A4 2.12105 0.00028 0.00000 0.00066 0.00066 2.12170 A5 2.09898 -0.00014 0.00000 -0.00021 -0.00021 2.09876 A6 2.06313 -0.00014 0.00000 -0.00045 -0.00045 2.06268 A7 2.05163 -0.00037 0.00000 -0.00069 -0.00069 2.05094 A8 2.09593 -0.00143 0.00000 -0.00281 -0.00282 2.09311 A9 2.11914 0.00179 0.00000 0.00278 0.00277 2.12191 A10 2.07128 -0.00035 0.00000 -0.00049 -0.00050 2.07078 A11 2.11434 0.00169 0.00000 0.00325 0.00324 2.11759 A12 2.09265 -0.00133 0.00000 -0.00225 -0.00226 2.09040 A13 2.11805 0.00031 0.00000 0.00059 0.00059 2.11865 A14 2.05887 -0.00015 0.00000 -0.00066 -0.00066 2.05822 A15 2.10610 -0.00016 0.00000 0.00004 0.00004 2.10614 A16 2.09153 0.00008 0.00000 -0.00011 -0.00011 2.09142 A17 2.08781 -0.00006 0.00000 -0.00017 -0.00017 2.08764 A18 2.10372 -0.00002 0.00000 0.00028 0.00028 2.10400 A19 2.06066 -0.00022 0.00000 -0.00191 -0.00191 2.05875 A20 2.11190 0.00048 0.00000 0.00162 0.00161 2.11351 A21 2.00347 -0.00018 0.00000 -0.00257 -0.00257 2.00090 A22 2.15206 0.00053 0.00000 0.00052 0.00051 2.15257 A23 1.74693 -0.00021 0.00000 0.00246 0.00246 1.74939 A24 2.09485 0.00001 0.00000 0.00130 0.00129 2.09614 A25 2.02228 -0.00050 0.00000 -0.00049 -0.00051 2.02178 A26 1.83668 0.00002 0.00000 -0.00672 -0.00672 1.82997 A27 2.03682 -0.00229 0.00000 -0.01078 -0.01077 2.02605 A28 2.01484 -0.00161 0.00000 -0.00204 -0.00205 2.01279 A29 2.03121 0.00067 0.00000 0.00103 0.00103 2.03224 D1 0.03253 -0.00005 0.00000 0.00081 0.00081 0.03334 D2 -3.11790 0.00000 0.00000 0.00029 0.00029 -3.11761 D3 -3.12165 -0.00004 0.00000 0.00070 0.00070 -3.12096 D4 0.01110 0.00001 0.00000 0.00018 0.00017 0.01128 D5 0.00781 -0.00004 0.00000 0.00014 0.00014 0.00795 D6 3.13248 0.00002 0.00000 0.00030 0.00030 3.13277 D7 -3.12126 -0.00005 0.00000 0.00025 0.00025 -3.12101 D8 0.00341 0.00001 0.00000 0.00040 0.00040 0.00381 D9 -0.03851 0.00015 0.00000 -0.00021 -0.00021 -0.03872 D10 -2.98878 -0.00004 0.00000 0.00364 0.00364 -2.98514 D11 3.11174 0.00010 0.00000 0.00030 0.00030 3.11204 D12 0.16147 -0.00009 0.00000 0.00415 0.00415 0.16562 D13 0.00642 -0.00015 0.00000 -0.00123 -0.00123 0.00519 D14 -3.02873 -0.00019 0.00000 -0.00653 -0.00654 -3.03527 D15 2.95400 -0.00033 0.00000 -0.00580 -0.00580 2.94819 D16 -0.08116 -0.00038 0.00000 -0.01110 -0.01111 -0.09227 D17 -0.16958 -0.00026 0.00000 -0.00420 -0.00420 -0.17378 D18 -2.80540 -0.00037 0.00000 0.00283 0.00282 -2.80258 D19 -3.11230 -0.00019 0.00000 0.00023 0.00023 -3.11207 D20 0.53506 -0.00031 0.00000 0.00725 0.00725 0.54232 D21 0.03281 0.00005 0.00000 0.00219 0.00219 0.03500 D22 -3.12753 -0.00001 0.00000 0.00064 0.00064 -3.12689 D23 3.06932 0.00029 0.00000 0.00777 0.00776 3.07708 D24 -0.09102 0.00022 0.00000 0.00622 0.00621 -0.08482 D25 -0.36320 0.00001 0.00000 0.00321 0.00321 -0.35999 D26 0.97038 -0.00010 0.00000 0.00050 0.00050 0.97088 D27 2.96487 -0.00023 0.00000 -0.00550 -0.00550 2.95937 D28 2.88612 -0.00010 0.00000 -0.00227 -0.00227 2.88386 D29 -2.06349 -0.00020 0.00000 -0.00498 -0.00498 -2.06847 D30 -0.06900 -0.00033 0.00000 -0.01098 -0.01098 -0.07998 D31 -0.04039 0.00003 0.00000 -0.00166 -0.00166 -0.04205 D32 3.11828 -0.00003 0.00000 -0.00181 -0.00181 3.11647 D33 3.12046 0.00010 0.00000 -0.00005 -0.00006 3.12040 D34 -0.00406 0.00004 0.00000 -0.00021 -0.00021 -0.00426 D35 -0.48503 0.00020 0.00000 0.01602 0.01601 -0.46901 D36 -2.66872 0.00028 0.00000 0.01619 0.01620 -2.65252 D37 1.51167 0.00048 0.00000 -0.00769 -0.00765 1.50401 D38 2.03707 0.00000 0.00000 -0.01013 -0.01016 2.02691 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.031445 0.001800 NO RMS Displacement 0.007671 0.001200 NO Predicted change in Energy=-3.768980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918750 1.379741 0.006641 2 6 0 4.016673 1.161590 0.794678 3 6 0 4.915696 2.221327 1.136974 4 6 0 4.648068 3.540904 0.573507 5 6 0 3.501278 3.706646 -0.283247 6 6 0 2.650378 2.672042 -0.539223 7 1 0 6.273446 0.920955 2.157769 8 1 0 2.244748 0.557941 -0.219404 9 1 0 4.221377 0.168859 1.185317 10 6 0 6.124894 1.931030 1.784647 11 6 0 5.528592 4.587305 0.748829 12 1 0 3.320957 4.690704 -0.707582 13 1 0 1.777383 2.818090 -1.168264 14 1 0 6.265028 4.617084 1.537593 15 8 0 7.491861 3.627938 -0.106902 16 8 0 6.978889 1.364739 -1.144105 17 16 0 7.584950 2.122819 -0.026805 18 1 0 5.400236 5.507014 0.186301 19 1 0 6.668514 2.697772 2.326197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368952 0.000000 3 C 2.444118 1.431241 0.000000 4 C 2.825333 2.471581 1.459590 0.000000 5 C 2.416167 2.811560 2.494750 1.441050 0.000000 6 C 1.428297 2.434651 2.853848 2.446192 1.363804 7 H 4.011462 2.647441 2.139271 3.466392 4.626397 8 H 1.086614 2.128961 3.426453 3.911870 3.390765 9 H 2.133624 1.086286 2.167266 3.453559 3.897584 10 C 3.707370 2.452891 1.402111 2.497913 3.783168 11 C 4.201260 3.744800 2.474702 1.378773 2.439415 12 H 3.410918 3.898135 3.470360 2.173580 1.086713 13 H 2.179901 3.407573 3.939448 3.434685 2.131807 14 H 4.901202 4.188969 2.778641 2.168452 3.432589 15 O 5.097120 4.355761 3.187853 2.925353 3.995253 16 O 4.220092 3.546107 3.192778 3.621963 4.280116 17 S 4.725115 3.785683 2.913590 3.316115 4.387556 18 H 4.819173 4.600769 3.454604 2.140390 2.658541 19 H 4.601986 3.426027 2.171088 2.804460 4.225921 6 7 8 9 10 6 C 0.000000 7 H 4.844244 0.000000 8 H 2.176291 4.691817 0.000000 9 H 3.421696 2.392133 2.455950 0.000000 10 C 4.245202 1.086987 4.577896 2.662297 0.000000 11 C 3.689367 3.997755 5.287427 4.628391 2.912781 12 H 2.133780 5.580182 4.298403 4.984065 4.657152 13 H 1.085883 5.905608 2.495403 4.304750 5.329861 14 H 4.600223 3.747808 5.977151 4.907883 2.701030 15 O 4.953847 3.733769 6.080275 4.932660 2.885490 16 O 4.561901 3.405432 4.890613 3.802659 3.102835 17 S 4.991415 2.817247 5.568097 4.074411 2.334503 18 H 4.015615 5.067654 5.883453 5.557305 3.983403 19 H 4.935252 1.827984 5.534318 3.699390 1.084754 11 12 13 14 15 11 C 0.000000 12 H 2.646786 0.000000 13 H 4.569129 2.470128 0.000000 14 H 1.079524 3.703212 5.540487 0.000000 15 O 2.346719 4.345886 5.868356 2.277694 0.000000 16 O 4.008927 4.963171 5.400785 4.275377 2.541850 17 S 3.302107 5.023856 5.959376 3.226592 1.510121 18 H 1.085715 2.405990 4.710649 1.834620 2.826976 19 H 2.712535 4.937786 6.012395 2.113873 2.731864 16 17 18 19 16 O 0.000000 17 S 1.479985 0.000000 18 H 4.628236 4.033754 0.000000 19 H 3.730457 2.589797 3.752270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537051 -1.137654 -0.182879 2 6 0 -1.437750 -1.345531 0.606015 3 6 0 -0.527770 -0.285598 0.917350 4 6 0 -0.785945 1.021494 0.321316 5 6 0 -1.934877 1.175666 -0.534728 6 6 0 -2.796140 0.142631 -0.760614 7 1 0 0.822616 -1.571700 1.965624 8 1 0 -3.219382 -1.958807 -0.385023 9 1 0 -1.240301 -2.329753 1.021152 10 6 0 0.681547 -0.570202 1.567324 11 6 0 0.104698 2.063987 0.466151 12 1 0 -2.108168 2.150133 -0.983427 13 1 0 -3.670487 0.280456 -1.389632 14 1 0 0.844762 2.107257 1.250884 15 8 0 2.055559 1.065194 -0.372682 16 8 0 1.517797 -1.219067 -1.349394 17 16 0 2.135455 -0.438165 -0.254384 18 1 0 -0.017804 2.970116 -0.119255 19 1 0 1.234366 0.205180 2.086810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6506294 0.7823610 0.6817338 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 692.2994278404 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003773 -0.000014 0.001890 Ang= -0.48 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) = -858.198742861 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008820 0.000031844 0.000026655 2 6 -0.000037358 0.000090874 0.000034225 3 6 0.000105926 -0.000114808 -0.000362610 4 6 -0.000030432 -0.000018824 -0.000094259 5 6 0.000028360 -0.000048937 0.000002749 6 6 0.000031154 0.000000199 -0.000002329 7 1 0.000092654 -0.000012871 -0.000109248 8 1 -0.000000761 0.000001081 0.000001971 9 1 0.000014383 -0.000003359 -0.000013611 10 6 -0.000289407 -0.000073520 0.000436539 11 6 -0.000167313 0.000003880 0.000369585 12 1 0.000005101 -0.000001468 -0.000000227 13 1 0.000007848 -0.000003056 -0.000009241 14 1 0.000095828 -0.000065678 -0.000096483 15 8 0.000153382 0.000239429 -0.000274789 16 8 -0.000047807 0.000030360 -0.000036062 17 16 -0.000169961 -0.000192322 0.000427528 18 1 -0.000012036 -0.000000044 -0.000002847 19 1 0.000211617 0.000137220 -0.000297546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436539 RMS 0.000147083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634623 RMS 0.000153747 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01217 0.00795 0.01229 0.01339 0.01525 Eigenvalues --- 0.01795 0.01951 0.02007 0.02127 0.02191 Eigenvalues --- 0.02618 0.02742 0.02806 0.02832 0.03710 Eigenvalues --- 0.05013 0.08830 0.10750 0.11059 0.11408 Eigenvalues --- 0.11718 0.12439 0.12585 0.12842 0.13845 Eigenvalues --- 0.17477 0.18471 0.18699 0.19721 0.21922 Eigenvalues --- 0.24598 0.29403 0.30452 0.32534 0.35141 Eigenvalues --- 0.35358 0.35540 0.35733 0.35943 0.36291 Eigenvalues --- 0.36740 0.37253 0.37338 0.47226 0.54220 Eigenvalues --- 0.54492 0.55964 0.57371 0.74299 0.78115 Eigenvalues --- 0.81273 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 0.67247 -0.35260 0.31764 0.26828 -0.23800 R18 D17 D15 R7 D10 1 0.22272 0.12636 0.11921 -0.10376 -0.10083 RFO step: Lambda0=9.836972880D-08 Lambda=-7.53844249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354752 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58694 -0.00002 0.00000 0.00043 0.00043 2.58737 R2 2.69909 -0.00001 0.00000 -0.00059 -0.00059 2.69850 R3 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05340 R4 2.70465 -0.00009 0.00000 -0.00124 -0.00124 2.70341 R5 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R6 2.75823 -0.00014 0.00000 -0.00104 -0.00104 2.75719 R7 2.64961 0.00002 0.00000 0.00133 0.00133 2.65093 R8 2.72319 -0.00006 0.00000 -0.00079 -0.00079 2.72240 R9 2.60550 -0.00003 0.00000 0.00059 0.00059 2.60610 R10 2.57722 -0.00002 0.00000 0.00028 0.00028 2.57750 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R13 2.05411 -0.00001 0.00000 -0.00004 -0.00004 2.05406 R14 2.04989 0.00005 0.00000 0.00013 0.00013 2.05002 R15 2.04000 0.00001 0.00000 -0.00007 -0.00007 2.03994 R16 4.43466 -0.00007 0.00000 -0.00197 -0.00197 4.43268 R17 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R18 4.30422 -0.00007 0.00000 -0.00051 -0.00051 4.30371 R19 2.85372 0.00017 0.00000 0.00141 0.00141 2.85513 R20 2.79677 0.00003 0.00000 0.00038 0.00038 2.79714 A1 2.11166 0.00000 0.00000 0.00007 0.00007 2.11173 A2 2.09059 0.00000 0.00000 -0.00010 -0.00010 2.09050 A3 2.08086 0.00000 0.00000 0.00003 0.00003 2.08089 A4 2.12170 -0.00003 0.00000 -0.00034 -0.00034 2.12136 A5 2.09876 0.00002 0.00000 -0.00002 -0.00002 2.09874 A6 2.06268 0.00001 0.00000 0.00037 0.00037 2.06305 A7 2.05094 0.00004 0.00000 0.00036 0.00036 2.05130 A8 2.09311 0.00017 0.00000 0.00108 0.00108 2.09419 A9 2.12191 -0.00022 0.00000 -0.00156 -0.00156 2.12035 A10 2.07078 0.00003 0.00000 0.00039 0.00039 2.07118 A11 2.11759 -0.00022 0.00000 -0.00106 -0.00106 2.11652 A12 2.09040 0.00019 0.00000 0.00077 0.00077 2.09116 A13 2.11865 -0.00003 0.00000 -0.00042 -0.00042 2.11823 A14 2.05822 0.00001 0.00000 0.00030 0.00030 2.05852 A15 2.10614 0.00002 0.00000 0.00012 0.00012 2.10626 A16 2.09142 0.00000 0.00000 -0.00005 -0.00005 2.09137 A17 2.08764 0.00000 0.00000 0.00007 0.00007 2.08771 A18 2.10400 0.00000 0.00000 -0.00002 -0.00002 2.10398 A19 2.05875 0.00013 0.00000 0.00054 0.00054 2.05928 A20 2.11351 0.00002 0.00000 -0.00054 -0.00054 2.11297 A21 2.00090 0.00005 0.00000 0.00021 0.00021 2.00111 A22 2.15257 0.00016 0.00000 0.00021 0.00021 2.15278 A23 1.74939 -0.00055 0.00000 -0.00088 -0.00088 1.74851 A24 2.09614 -0.00004 0.00000 0.00006 0.00005 2.09619 A25 2.02178 -0.00009 0.00000 0.00001 0.00001 2.02179 A26 1.82997 0.00041 0.00000 -0.00121 -0.00121 1.82876 A27 2.02605 -0.00063 0.00000 -0.00315 -0.00315 2.02290 A28 2.01279 -0.00051 0.00000 -0.00283 -0.00283 2.00996 A29 2.03224 -0.00015 0.00000 -0.00081 -0.00081 2.03143 D1 0.03334 0.00002 0.00000 0.00009 0.00009 0.03343 D2 -3.11761 0.00007 0.00000 0.00085 0.00085 -3.11676 D3 -3.12096 -0.00002 0.00000 -0.00019 -0.00019 -3.12115 D4 0.01128 0.00003 0.00000 0.00057 0.00057 0.01185 D5 0.00795 -0.00005 0.00000 -0.00069 -0.00069 0.00725 D6 3.13277 -0.00003 0.00000 -0.00072 -0.00072 3.13205 D7 -3.12101 -0.00001 0.00000 -0.00041 -0.00041 -3.12143 D8 0.00381 0.00001 0.00000 -0.00044 -0.00044 0.00337 D9 -0.03872 0.00006 0.00000 0.00101 0.00101 -0.03772 D10 -2.98514 0.00011 0.00000 0.00189 0.00189 -2.98325 D11 3.11204 0.00001 0.00000 0.00026 0.00026 3.11230 D12 0.16562 0.00005 0.00000 0.00115 0.00115 0.16677 D13 0.00519 -0.00011 0.00000 -0.00152 -0.00152 0.00368 D14 -3.03527 -0.00008 0.00000 -0.00269 -0.00269 -3.03796 D15 2.94819 -0.00011 0.00000 -0.00210 -0.00210 2.94609 D16 -0.09227 -0.00008 0.00000 -0.00328 -0.00328 -0.09555 D17 -0.17378 0.00011 0.00000 0.00031 0.00031 -0.17347 D18 -2.80258 -0.00034 0.00000 -0.00022 -0.00022 -2.80279 D19 -3.11207 0.00012 0.00000 0.00100 0.00100 -3.11107 D20 0.54232 -0.00032 0.00000 0.00047 0.00047 0.54279 D21 0.03500 0.00008 0.00000 0.00098 0.00098 0.03598 D22 -3.12689 0.00005 0.00000 0.00116 0.00116 -3.12574 D23 3.07708 0.00003 0.00000 0.00204 0.00204 3.07911 D24 -0.08482 0.00000 0.00000 0.00221 0.00221 -0.08261 D25 -0.35999 0.00006 0.00000 0.00101 0.00101 -0.35898 D26 0.97088 -0.00029 0.00000 0.00121 0.00121 0.97208 D27 2.95937 -0.00020 0.00000 -0.00090 -0.00090 2.95847 D28 2.88386 0.00009 0.00000 -0.00016 -0.00016 2.88370 D29 -2.06847 -0.00026 0.00000 0.00004 0.00004 -2.06843 D30 -0.07998 -0.00016 0.00000 -0.00207 -0.00207 -0.08204 D31 -0.04205 0.00000 0.00000 0.00014 0.00014 -0.04191 D32 3.11647 -0.00002 0.00000 0.00016 0.00016 3.11664 D33 3.12040 0.00003 0.00000 -0.00004 -0.00004 3.12036 D34 -0.00426 0.00002 0.00000 -0.00002 -0.00002 -0.00428 D35 -0.46901 -0.00021 0.00000 -0.00063 -0.00063 -0.46964 D36 -2.65252 -0.00008 0.00000 0.00020 0.00020 -2.65232 D37 1.50401 0.00004 0.00000 -0.00274 -0.00274 1.50127 D38 2.02691 -0.00009 0.00000 -0.00335 -0.00334 2.02356 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.020660 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-3.720044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919221 1.379750 0.006461 2 6 0 4.017236 1.161701 0.794793 3 6 0 4.915985 2.221162 1.135916 4 6 0 4.648253 3.540243 0.572762 5 6 0 3.502402 3.706169 -0.284513 6 6 0 2.651396 2.671419 -0.540346 7 1 0 6.278270 0.922709 2.155094 8 1 0 2.245058 0.557948 -0.219084 9 1 0 4.221918 0.169018 1.185552 10 6 0 6.127179 1.932420 1.782073 11 6 0 5.528632 4.586712 0.750848 12 1 0 3.322632 4.689999 -0.709591 13 1 0 1.778836 2.817199 -1.170042 14 1 0 6.264146 4.615536 1.540458 15 8 0 7.491059 3.627776 -0.104439 16 8 0 6.967956 1.365968 -1.140027 17 16 0 7.579228 2.121647 -0.023674 18 1 0 5.401937 5.506660 0.188333 19 1 0 6.670374 2.700461 2.322344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369178 0.000000 3 C 2.443503 1.430585 0.000000 4 C 2.824531 2.470818 1.459040 0.000000 5 C 2.415986 2.811454 2.494209 1.440634 0.000000 6 C 1.427984 2.434618 2.853235 2.445670 1.363953 7 H 4.013567 2.649493 2.140217 3.465865 4.626530 8 H 1.086612 2.129103 3.425807 3.911067 3.390647 9 H 2.133811 1.086281 2.166907 3.452887 3.897464 10 C 3.707996 2.453689 1.402813 2.496949 3.782383 11 C 4.200922 3.743922 2.473750 1.379087 2.439865 12 H 3.410751 3.898017 3.469845 2.173393 1.086706 13 H 2.179655 3.407592 3.938833 3.434197 2.131926 14 H 4.900201 4.187314 2.777448 2.168824 3.432884 15 O 5.095843 4.354031 3.185600 2.923664 3.993489 16 O 4.207955 3.534403 3.181488 3.611391 4.268315 17 S 4.718790 3.778779 2.906444 3.310403 4.381695 18 H 4.819579 4.600419 3.453774 2.140705 2.659621 19 H 4.602037 3.426418 2.171456 2.802722 4.224122 6 7 8 9 10 6 C 0.000000 7 H 4.845369 0.000000 8 H 2.176023 4.694313 0.000000 9 H 3.421590 2.395129 2.456063 0.000000 10 C 4.245094 1.086963 4.578719 2.663727 0.000000 11 C 3.689718 3.994845 5.287113 4.627363 2.909803 12 H 2.133979 5.579847 4.298326 4.983929 4.655977 13 H 1.085877 5.906821 2.495175 4.304688 5.329719 14 H 4.600141 3.743654 5.976041 4.905932 2.697453 15 O 4.952471 3.727430 6.079269 4.930959 2.879814 16 O 4.549342 3.395581 4.879221 3.792325 3.092966 17 S 4.985251 2.806595 5.562077 4.067740 2.324860 18 H 4.016844 5.064456 5.884014 5.556735 3.980097 19 H 4.934372 1.828147 5.534677 3.700735 1.084823 11 12 13 14 15 11 C 0.000000 12 H 2.647638 0.000000 13 H 4.569679 2.470365 0.000000 14 H 1.079488 3.704155 5.540652 0.000000 15 O 2.345675 4.343996 5.867030 2.277426 0.000000 16 O 4.002531 4.952055 5.388316 4.270836 2.542018 17 S 3.298693 5.018518 5.953360 3.224195 1.510868 18 H 1.085715 2.407636 4.712244 1.834597 2.824951 19 H 2.707604 4.935410 6.011451 2.108051 2.724466 16 17 18 19 16 O 0.000000 17 S 1.480184 0.000000 18 H 4.621935 4.030367 0.000000 19 H 3.722559 2.581636 3.746690 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536306 -1.135360 -0.179278 2 6 0 -1.435679 -1.344042 0.607945 3 6 0 -0.524523 -0.285179 0.916454 4 6 0 -0.782758 1.021629 0.321167 5 6 0 -1.932151 1.176914 -0.533356 6 6 0 -2.794803 0.144465 -0.757519 7 1 0 0.831184 -1.570566 1.960658 8 1 0 -3.219856 -1.955925 -0.379673 9 1 0 -1.238346 -2.328367 1.022879 10 6 0 0.687714 -0.569298 1.562704 11 6 0 0.108905 2.063507 0.467136 12 1 0 -2.104869 2.151263 -0.982515 13 1 0 -3.669729 0.282729 -1.385626 14 1 0 0.849481 2.105245 1.251418 15 8 0 2.056573 1.063476 -0.374717 16 8 0 1.505011 -1.218823 -1.348753 17 16 0 2.130474 -0.440891 -0.255792 18 1 0 -0.012210 2.969945 -0.118082 19 1 0 1.241703 0.206899 2.079866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528300 0.7845681 0.6832561 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 692.8010164991 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000798 0.000574 Ang= 0.11 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) = -858.198746044 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023396 0.000001625 -0.000003261 2 6 0.000000402 -0.000027261 0.000006319 3 6 0.000060172 -0.000006166 -0.000055950 4 6 0.000003981 0.000042306 0.000092740 5 6 0.000003444 0.000008736 -0.000026554 6 6 -0.000001655 -0.000001007 -0.000018613 7 1 -0.000048185 -0.000008392 0.000021186 8 1 -0.000001047 0.000000121 -0.000000338 9 1 0.000005658 -0.000003349 -0.000006893 10 6 -0.000017026 -0.000096395 0.000147809 11 6 0.000092269 -0.000036093 -0.000052373 12 1 -0.000007947 0.000004464 0.000010418 13 1 0.000002869 -0.000000965 -0.000004673 14 1 0.000013135 -0.000009450 -0.000020072 15 8 -0.000011318 0.000185909 -0.000121030 16 8 0.000064833 -0.000009610 -0.000057787 17 16 -0.000128138 -0.000074153 0.000139348 18 1 -0.000038348 0.000013891 0.000027204 19 1 0.000030297 0.000015790 -0.000077481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185909 RMS 0.000055469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210757 RMS 0.000054170 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01254 0.00824 0.01119 0.01374 0.01733 Eigenvalues --- 0.01886 0.01965 0.02006 0.02115 0.02190 Eigenvalues --- 0.02518 0.02674 0.02830 0.03020 0.03845 Eigenvalues --- 0.05285 0.08702 0.10782 0.11053 0.11376 Eigenvalues --- 0.11719 0.12438 0.12538 0.12664 0.13767 Eigenvalues --- 0.17425 0.18498 0.18711 0.19731 0.22455 Eigenvalues --- 0.24541 0.29479 0.30471 0.32549 0.35137 Eigenvalues --- 0.35363 0.35541 0.35742 0.36037 0.36289 Eigenvalues --- 0.36775 0.37253 0.37336 0.47269 0.54186 Eigenvalues --- 0.54429 0.55997 0.56966 0.74107 0.78135 Eigenvalues --- 0.82056 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 R18 1 0.69525 -0.32514 0.32144 0.27012 0.22455 D18 D17 D15 D10 R7 1 -0.21812 0.12656 0.12429 -0.10413 -0.10026 RFO step: Lambda0=1.791172418D-09 Lambda=-1.57512323D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125755 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58737 0.00002 0.00000 -0.00008 -0.00008 2.58730 R2 2.69850 -0.00001 0.00000 0.00012 0.00012 2.69861 R3 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R4 2.70341 0.00004 0.00000 0.00029 0.00029 2.70370 R5 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R6 2.75719 0.00014 0.00000 0.00017 0.00017 2.75735 R7 2.65093 0.00003 0.00000 -0.00034 -0.00034 2.65059 R8 2.72240 0.00003 0.00000 0.00011 0.00011 2.72251 R9 2.60610 0.00004 0.00000 -0.00011 -0.00011 2.60599 R10 2.57750 0.00000 0.00000 -0.00004 -0.00004 2.57746 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05405 R14 2.05002 -0.00001 0.00000 -0.00006 -0.00006 2.04996 R15 2.03994 -0.00003 0.00000 -0.00004 -0.00004 2.03989 R16 4.43268 -0.00005 0.00000 -0.00236 -0.00236 4.43032 R17 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R18 4.30371 -0.00003 0.00000 -0.00043 -0.00043 4.30328 R19 2.85513 0.00008 0.00000 -0.00002 -0.00002 2.85511 R20 2.79714 0.00002 0.00000 -0.00009 -0.00009 2.79705 A1 2.11173 0.00000 0.00000 0.00001 0.00001 2.11175 A2 2.09050 0.00000 0.00000 0.00000 0.00000 2.09049 A3 2.08089 0.00000 0.00000 -0.00001 -0.00001 2.08087 A4 2.12136 0.00003 0.00000 0.00002 0.00002 2.12138 A5 2.09874 -0.00001 0.00000 0.00002 0.00002 2.09876 A6 2.06305 -0.00001 0.00000 -0.00004 -0.00004 2.06301 A7 2.05130 -0.00003 0.00000 -0.00005 -0.00005 2.05124 A8 2.09419 -0.00013 0.00000 -0.00005 -0.00005 2.09414 A9 2.12035 0.00017 0.00000 0.00025 0.00025 2.12060 A10 2.07118 -0.00004 0.00000 -0.00004 -0.00004 2.07113 A11 2.11652 0.00021 0.00000 0.00014 0.00014 2.11666 A12 2.09116 -0.00017 0.00000 -0.00013 -0.00013 2.09104 A13 2.11823 0.00004 0.00000 0.00006 0.00006 2.11829 A14 2.05852 -0.00002 0.00000 -0.00005 -0.00005 2.05847 A15 2.10626 -0.00002 0.00000 -0.00001 -0.00001 2.10625 A16 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A17 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08770 A18 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A19 2.05928 -0.00005 0.00000 0.00017 0.00017 2.05945 A20 2.11297 0.00002 0.00000 0.00023 0.00023 2.11320 A21 2.00111 0.00004 0.00000 0.00044 0.00044 2.00155 A22 2.15278 0.00003 0.00000 0.00003 0.00003 2.15281 A23 1.74851 0.00009 0.00000 0.00004 0.00004 1.74855 A24 2.09619 -0.00003 0.00000 -0.00014 -0.00014 2.09605 A25 2.02179 -0.00001 0.00000 0.00006 0.00006 2.02185 A26 1.82876 -0.00004 0.00000 -0.00053 -0.00053 1.82823 A27 2.02290 -0.00011 0.00000 0.00051 0.00051 2.02341 A28 2.00996 -0.00009 0.00000 -0.00077 -0.00077 2.00919 A29 2.03143 0.00000 0.00000 -0.00006 -0.00006 2.03137 D1 0.03343 -0.00001 0.00000 -0.00005 -0.00005 0.03338 D2 -3.11676 -0.00001 0.00000 0.00011 0.00011 -3.11665 D3 -3.12115 -0.00001 0.00000 -0.00003 -0.00003 -3.12118 D4 0.01185 0.00000 0.00000 0.00013 0.00013 0.01198 D5 0.00725 0.00000 0.00000 -0.00032 -0.00032 0.00693 D6 3.13205 0.00001 0.00000 -0.00034 -0.00034 3.13171 D7 -3.12143 -0.00001 0.00000 -0.00034 -0.00034 -3.12177 D8 0.00337 0.00000 0.00000 -0.00036 -0.00036 0.00301 D9 -0.03772 0.00002 0.00000 0.00050 0.00050 -0.03722 D10 -2.98325 -0.00004 0.00000 -0.00032 -0.00032 -2.98357 D11 3.11230 0.00001 0.00000 0.00034 0.00034 3.11264 D12 0.16677 -0.00004 0.00000 -0.00048 -0.00048 0.16629 D13 0.00368 0.00000 0.00000 -0.00058 -0.00058 0.00310 D14 -3.03796 0.00000 0.00000 -0.00015 -0.00015 -3.03811 D15 2.94609 0.00002 0.00000 0.00021 0.00021 2.94631 D16 -0.09555 0.00002 0.00000 0.00064 0.00064 -0.09491 D17 -0.17347 -0.00002 0.00000 0.00083 0.00083 -0.17264 D18 -2.80279 -0.00005 0.00000 -0.00111 -0.00111 -2.80391 D19 -3.11107 -0.00006 0.00000 0.00002 0.00002 -3.11105 D20 0.54279 -0.00008 0.00000 -0.00192 -0.00192 0.54086 D21 0.03598 -0.00002 0.00000 0.00023 0.00023 0.03621 D22 -3.12574 -0.00001 0.00000 0.00039 0.00039 -3.12535 D23 3.07911 0.00001 0.00000 -0.00018 -0.00018 3.07894 D24 -0.08261 0.00001 0.00000 -0.00002 -0.00002 -0.08262 D25 -0.35898 0.00000 0.00000 0.00046 0.00046 -0.35852 D26 0.97208 0.00007 0.00000 0.00148 0.00148 0.97357 D27 2.95847 0.00007 0.00000 0.00079 0.00079 2.95926 D28 2.88370 -0.00001 0.00000 0.00089 0.00089 2.88458 D29 -2.06843 0.00006 0.00000 0.00191 0.00191 -2.06652 D30 -0.08204 0.00006 0.00000 0.00122 0.00122 -0.08082 D31 -0.04191 0.00002 0.00000 0.00022 0.00022 -0.04169 D32 3.11664 0.00001 0.00000 0.00024 0.00024 3.11688 D33 3.12036 0.00002 0.00000 0.00006 0.00006 3.12042 D34 -0.00428 0.00001 0.00000 0.00008 0.00008 -0.00420 D35 -0.46964 0.00001 0.00000 -0.00268 -0.00268 -0.47232 D36 -2.65232 0.00002 0.00000 -0.00233 -0.00233 -2.65465 D37 1.50127 0.00012 0.00000 0.00352 0.00352 1.50479 D38 2.02356 0.00009 0.00000 0.00364 0.00364 2.02720 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-7.866661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918864 1.379837 0.006754 2 6 0 4.016621 1.161605 0.795326 3 6 0 4.915839 2.220909 1.136331 4 6 0 4.648314 3.540127 0.573172 5 6 0 3.502687 3.706107 -0.284486 6 6 0 2.651586 2.671504 -0.540486 7 1 0 6.277329 0.922091 2.155978 8 1 0 2.244432 0.558223 -0.218680 9 1 0 4.220943 0.168936 1.186319 10 6 0 6.126451 1.931862 1.783053 11 6 0 5.528760 4.586489 0.751107 12 1 0 3.323294 4.689893 -0.709833 13 1 0 1.779366 2.817328 -1.170641 14 1 0 6.264622 4.615139 1.540368 15 8 0 7.489242 3.629119 -0.106962 16 8 0 6.971348 1.365554 -1.141086 17 16 0 7.579981 2.123233 -0.024712 18 1 0 5.401528 5.506626 0.189028 19 1 0 6.670511 2.699918 2.322370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369139 0.000000 3 C 2.443616 1.430736 0.000000 4 C 2.824656 2.470983 1.459128 0.000000 5 C 2.416030 2.811514 2.494300 1.440690 0.000000 6 C 1.428045 2.434647 2.853347 2.445743 1.363932 7 H 4.013475 2.649442 2.140155 3.465989 4.626580 8 H 1.086613 2.129068 3.425930 3.911193 3.390680 9 H 2.133791 1.086285 2.167020 3.453046 3.897529 10 C 3.707908 2.453627 1.402633 2.497042 3.782433 11 C 4.200981 3.744109 2.473871 1.379029 2.439774 12 H 3.410796 3.898079 3.469928 2.173416 1.086709 13 H 2.179702 3.407603 3.938947 3.434267 2.131909 14 H 4.900331 4.187540 2.777552 2.168771 3.432887 15 O 5.095151 4.354521 3.186100 2.922563 3.991249 16 O 4.211932 3.538601 3.184867 3.614407 4.271248 17 S 4.720132 3.780837 2.907785 3.310548 4.381472 18 H 4.819465 4.600520 3.453869 2.140565 2.659264 19 H 4.602124 3.426573 2.171408 2.802664 4.224124 6 7 8 9 10 6 C 0.000000 7 H 4.845345 0.000000 8 H 2.176072 4.694216 0.000000 9 H 3.421634 2.395038 2.456046 0.000000 10 C 4.245066 1.086956 4.578634 2.663637 0.000000 11 C 3.689649 3.995226 5.287176 4.627588 2.910188 12 H 2.133954 5.579921 4.298356 4.983996 4.656061 13 H 1.085878 5.906775 2.495210 4.304712 5.329682 14 H 4.600184 3.744027 5.976181 4.906189 2.697770 15 O 4.950544 3.730634 6.078727 4.932264 2.882714 16 O 4.552644 3.398376 4.883273 3.796503 3.095989 17 S 4.985549 2.809814 5.563719 4.070505 2.327528 18 H 4.016502 5.064966 5.883892 5.556916 3.980624 19 H 4.934420 1.828373 5.534796 3.700928 1.084793 11 12 13 14 15 11 C 0.000000 12 H 2.647473 0.000000 13 H 4.569574 2.470336 0.000000 14 H 1.079466 3.704106 5.540688 0.000000 15 O 2.344425 4.340947 5.864564 2.277196 0.000000 16 O 4.004482 4.954342 5.391215 4.271938 2.541920 17 S 3.298035 5.017620 5.953324 3.223234 1.510858 18 H 1.085713 2.407086 4.711803 1.834612 2.823330 19 H 2.707695 4.935393 6.011507 2.108161 2.726791 16 17 18 19 16 O 0.000000 17 S 1.480136 0.000000 18 H 4.624069 4.029726 0.000000 19 H 3.723783 2.582344 3.746875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536935 -1.134996 -0.180844 2 6 0 -1.437106 -1.344428 0.607227 3 6 0 -0.525493 -0.286040 0.916714 4 6 0 -0.782908 1.021235 0.321885 5 6 0 -1.931504 1.177181 -0.533681 6 6 0 -2.794290 0.145137 -0.759065 7 1 0 0.828522 -1.572519 1.961645 8 1 0 -3.220768 -1.955149 -0.381965 9 1 0 -1.240571 -2.328965 1.022046 10 6 0 0.685698 -0.570972 1.564177 11 6 0 0.108911 2.062773 0.468780 12 1 0 -2.103388 2.151722 -0.982749 13 1 0 -3.668452 0.283889 -1.388127 14 1 0 0.849339 2.103814 1.253209 15 8 0 2.054996 1.064320 -0.375122 16 8 0 1.508850 -1.219182 -1.349136 17 16 0 2.131135 -0.439863 -0.255414 18 1 0 -0.012201 2.969722 -0.115642 19 1 0 1.240353 0.204859 2.081109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519747 0.7841873 0.6830957 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 692.7047821850 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 0.000249 -0.000032 Ang= -0.04 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) = -858.198746948 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005909 -0.000002808 0.000011385 2 6 -0.000000763 -0.000010863 -0.000013866 3 6 0.000046467 -0.000018785 -0.000054002 4 6 -0.000009103 0.000036122 0.000066143 5 6 -0.000002858 -0.000007662 -0.000015247 6 6 0.000007721 0.000006493 -0.000014348 7 1 -0.000000340 0.000001373 -0.000005235 8 1 0.000001905 -0.000000583 -0.000003627 9 1 0.000004254 -0.000001001 -0.000003473 10 6 -0.000056325 -0.000012794 0.000084024 11 6 0.000014019 -0.000016580 -0.000047404 12 1 -0.000008660 0.000004484 0.000014013 13 1 -0.000000850 0.000000325 0.000001182 14 1 0.000013236 0.000001506 -0.000002197 15 8 0.000004639 0.000085981 -0.000039953 16 8 -0.000004916 -0.000011329 -0.000032597 17 16 -0.000007528 -0.000085853 0.000079378 18 1 -0.000020113 0.000013689 0.000025420 19 1 0.000025124 0.000018283 -0.000049596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085981 RMS 0.000030940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097589 RMS 0.000020199 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01175 0.00699 0.01266 0.01495 0.01735 Eigenvalues --- 0.01804 0.01964 0.01994 0.02184 0.02195 Eigenvalues --- 0.02588 0.02671 0.02831 0.03282 0.03835 Eigenvalues --- 0.05280 0.08723 0.10810 0.11048 0.11357 Eigenvalues --- 0.11718 0.12438 0.12513 0.12656 0.13875 Eigenvalues --- 0.17392 0.18502 0.18713 0.19734 0.22631 Eigenvalues --- 0.24494 0.29508 0.30482 0.32557 0.35135 Eigenvalues --- 0.35365 0.35541 0.35744 0.36089 0.36290 Eigenvalues --- 0.36800 0.37253 0.37336 0.47308 0.54116 Eigenvalues --- 0.54390 0.56018 0.56781 0.74061 0.78207 Eigenvalues --- 0.82796 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 0.66727 -0.35071 0.32964 0.27117 -0.23529 R18 D17 D15 R7 D10 1 0.22311 0.13464 0.10759 -0.10201 -0.09293 RFO step: Lambda0=3.863325296D-08 Lambda=-3.98897311D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120030 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58730 0.00000 0.00000 0.00004 0.00004 2.58734 R2 2.69861 0.00001 0.00000 -0.00003 -0.00003 2.69858 R3 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R4 2.70370 0.00001 0.00000 -0.00007 -0.00007 2.70363 R5 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R6 2.75735 0.00001 0.00000 -0.00014 -0.00014 2.75721 R7 2.65059 -0.00002 0.00000 0.00007 0.00007 2.65067 R8 2.72251 0.00001 0.00000 -0.00004 -0.00004 2.72247 R9 2.60599 -0.00001 0.00000 0.00010 0.00010 2.60609 R10 2.57746 0.00000 0.00000 0.00004 0.00004 2.57750 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.05405 0.00000 0.00000 -0.00002 -0.00002 2.05403 R14 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R15 2.03989 0.00000 0.00000 0.00003 0.00003 2.03992 R16 4.43032 0.00000 0.00000 -0.00190 -0.00190 4.42842 R17 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 R18 4.30328 0.00000 0.00000 -0.00055 -0.00055 4.30273 R19 2.85511 0.00010 0.00000 0.00028 0.00028 2.85539 R20 2.79705 0.00003 0.00000 0.00005 0.00005 2.79711 A1 2.11175 0.00000 0.00000 0.00000 0.00000 2.11174 A2 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A3 2.08087 0.00000 0.00000 0.00000 0.00000 2.08088 A4 2.12138 0.00000 0.00000 -0.00006 -0.00006 2.12132 A5 2.09876 0.00000 0.00000 0.00003 0.00003 2.09879 A6 2.06301 0.00000 0.00000 0.00003 0.00003 2.06304 A7 2.05124 0.00000 0.00000 0.00008 0.00008 2.05132 A8 2.09414 0.00001 0.00000 0.00011 0.00011 2.09425 A9 2.12060 -0.00001 0.00000 -0.00020 -0.00020 2.12040 A10 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 A11 2.11666 0.00000 0.00000 -0.00017 -0.00017 2.11649 A12 2.09104 0.00000 0.00000 0.00010 0.00010 2.09114 A13 2.11829 0.00000 0.00000 -0.00003 -0.00003 2.11826 A14 2.05847 0.00000 0.00000 0.00003 0.00003 2.05850 A15 2.10625 0.00000 0.00000 0.00001 0.00001 2.10625 A16 2.09138 0.00000 0.00000 0.00001 0.00001 2.09139 A17 2.08770 0.00000 0.00000 0.00000 0.00000 2.08769 A18 2.10398 0.00000 0.00000 -0.00001 -0.00001 2.10398 A19 2.05945 0.00001 0.00000 0.00010 0.00010 2.05955 A20 2.11320 0.00000 0.00000 -0.00016 -0.00016 2.11304 A21 2.00155 0.00001 0.00000 0.00009 0.00009 2.00164 A22 2.15281 0.00002 0.00000 0.00005 0.00005 2.15286 A23 1.74855 -0.00007 0.00000 -0.00025 -0.00025 1.74830 A24 2.09605 0.00000 0.00000 0.00004 0.00004 2.09609 A25 2.02185 -0.00001 0.00000 -0.00018 -0.00018 2.02168 A26 1.82823 0.00007 0.00000 0.00022 0.00022 1.82845 A27 2.02341 -0.00005 0.00000 0.00034 0.00034 2.02375 A28 2.00919 -0.00004 0.00000 -0.00081 -0.00081 2.00838 A29 2.03137 -0.00002 0.00000 0.00000 0.00000 2.03136 D1 0.03338 0.00000 0.00000 -0.00004 -0.00004 0.03334 D2 -3.11665 0.00000 0.00000 -0.00004 -0.00004 -3.11668 D3 -3.12118 0.00000 0.00000 -0.00006 -0.00006 -3.12124 D4 0.01198 0.00000 0.00000 -0.00006 -0.00006 0.01192 D5 0.00693 0.00000 0.00000 0.00020 0.00020 0.00713 D6 3.13171 0.00000 0.00000 0.00021 0.00021 3.13192 D7 -3.12177 0.00000 0.00000 0.00023 0.00023 -3.12154 D8 0.00301 0.00000 0.00000 0.00024 0.00024 0.00324 D9 -0.03722 0.00000 0.00000 -0.00038 -0.00038 -0.03760 D10 -2.98357 0.00000 0.00000 -0.00030 -0.00030 -2.98387 D11 3.11264 0.00000 0.00000 -0.00038 -0.00038 3.11226 D12 0.16629 -0.00001 0.00000 -0.00030 -0.00030 0.16599 D13 0.00310 0.00000 0.00000 0.00063 0.00063 0.00372 D14 -3.03811 0.00001 0.00000 0.00133 0.00133 -3.03678 D15 2.94631 0.00001 0.00000 0.00058 0.00058 2.94689 D16 -0.09491 0.00002 0.00000 0.00129 0.00129 -0.09362 D17 -0.17264 0.00000 0.00000 -0.00033 -0.00033 -0.17297 D18 -2.80391 -0.00005 0.00000 -0.00044 -0.00044 -2.80434 D19 -3.11105 0.00000 0.00000 -0.00028 -0.00028 -3.11134 D20 0.54086 -0.00005 0.00000 -0.00039 -0.00039 0.54047 D21 0.03621 0.00000 0.00000 -0.00048 -0.00048 0.03573 D22 -3.12535 0.00000 0.00000 -0.00048 -0.00048 -3.12583 D23 3.07894 -0.00002 0.00000 -0.00119 -0.00119 3.07774 D24 -0.08262 -0.00002 0.00000 -0.00119 -0.00119 -0.08382 D25 -0.35852 0.00000 0.00000 -0.00057 -0.00057 -0.35909 D26 0.97357 -0.00004 0.00000 -0.00005 -0.00005 0.97352 D27 2.95926 -0.00001 0.00000 0.00006 0.00006 2.95932 D28 2.88458 0.00001 0.00000 0.00015 0.00015 2.88473 D29 -2.06652 -0.00003 0.00000 0.00067 0.00067 -2.06585 D30 -0.08082 0.00001 0.00000 0.00078 0.00078 -0.08004 D31 -0.04169 0.00000 0.00000 0.00006 0.00006 -0.04162 D32 3.11688 0.00000 0.00000 0.00006 0.00006 3.11694 D33 3.12042 0.00000 0.00000 0.00007 0.00007 3.12048 D34 -0.00420 0.00000 0.00000 0.00006 0.00006 -0.00414 D35 -0.47232 -0.00002 0.00000 -0.00254 -0.00254 -0.47486 D36 -2.65465 -0.00001 0.00000 -0.00256 -0.00256 -2.65721 D37 1.50479 0.00002 0.00000 0.00215 0.00215 1.50694 D38 2.02720 0.00001 0.00000 0.00223 0.00223 2.02943 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005467 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-1.801354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919346 1.379857 0.006069 2 6 0 4.017188 1.161600 0.794552 3 6 0 4.915861 2.221111 1.136202 4 6 0 4.648093 3.540402 0.573518 5 6 0 3.502263 3.706538 -0.283800 6 6 0 2.651510 2.671752 -0.540320 7 1 0 6.277778 0.922741 2.156035 8 1 0 2.245312 0.558081 -0.219954 9 1 0 4.221957 0.168788 1.184941 10 6 0 6.126502 1.932444 1.783124 11 6 0 5.529062 4.586475 0.750978 12 1 0 3.322402 4.690534 -0.708458 13 1 0 1.779139 2.817640 -1.170253 14 1 0 6.265280 4.614974 1.539932 15 8 0 7.487405 3.628548 -0.108606 16 8 0 6.971505 1.362661 -1.139012 17 16 0 7.579335 2.122725 -0.023783 18 1 0 5.401659 5.506831 0.189288 19 1 0 6.670123 2.700797 2.322466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369160 0.000000 3 C 2.443559 1.430700 0.000000 4 C 2.824627 2.470950 1.459055 0.000000 5 C 2.416042 2.811529 2.494224 1.440667 0.000000 6 C 1.428030 2.434649 2.853259 2.445717 1.363952 7 H 4.013773 2.649708 2.140243 3.465888 4.626640 8 H 1.086612 2.129085 3.425881 3.911163 3.390691 9 H 2.133828 1.086282 2.167004 3.453000 3.897542 10 C 3.707981 2.453707 1.402672 2.496872 3.782355 11 C 4.200940 3.743985 2.473733 1.379082 2.439870 12 H 3.410804 3.898095 3.469861 2.173413 1.086708 13 H 2.179685 3.407608 3.938858 3.434242 2.131923 14 H 4.900407 4.187517 2.777500 2.168860 3.433004 15 O 5.092830 4.352462 3.184849 2.921431 3.989753 16 O 4.210878 3.536536 3.184212 3.615738 4.273264 17 S 4.718923 3.779196 2.906774 3.310401 4.381619 18 H 4.819477 4.600449 3.453780 2.140640 2.659431 19 H 4.602054 3.426618 2.171349 2.802206 4.223680 6 7 8 9 10 6 C 0.000000 7 H 4.845532 0.000000 8 H 2.176060 4.694580 0.000000 9 H 3.421645 2.395384 2.456096 0.000000 10 C 4.245060 1.086943 4.578737 2.663756 0.000000 11 C 3.689704 3.994709 5.287124 4.627397 2.909663 12 H 2.133975 5.579949 4.298364 4.984009 4.655967 13 H 1.085878 5.906994 2.495194 4.304732 5.329688 14 H 4.600314 3.743304 5.976264 4.906094 2.697104 15 O 4.948506 3.730038 6.076159 4.930147 2.882268 16 O 4.553516 3.395897 4.881488 3.792902 3.094764 17 S 4.985148 2.808134 5.562230 4.068276 2.326337 18 H 4.016630 5.064539 5.883888 5.556773 3.980195 19 H 4.934130 1.828419 5.534807 3.701155 1.084795 11 12 13 14 15 11 C 0.000000 12 H 2.647665 0.000000 13 H 4.569663 2.470353 0.000000 14 H 1.079480 3.704254 5.540846 0.000000 15 O 2.343420 4.339918 5.862505 2.276907 0.000000 16 O 4.005706 4.957426 5.392458 4.272357 2.542072 17 S 3.297565 5.018357 5.953114 3.222305 1.511009 18 H 1.085718 2.407405 4.711979 1.834527 2.822592 19 H 2.706912 4.934855 6.011195 2.107209 2.727413 16 17 18 19 16 O 0.000000 17 S 1.480165 0.000000 18 H 4.626331 4.029869 0.000000 19 H 3.723340 2.581805 3.746101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535656 -1.136241 -0.180631 2 6 0 -1.435444 -1.344743 0.607188 3 6 0 -0.524892 -0.285484 0.916649 4 6 0 -0.783417 1.021478 0.321791 5 6 0 -1.932497 1.176577 -0.533241 6 6 0 -2.794414 0.143753 -0.758497 7 1 0 0.830517 -1.570303 1.961994 8 1 0 -3.218683 -1.957045 -0.381826 9 1 0 -1.237819 -2.329154 1.021784 10 6 0 0.686641 -0.569072 1.564146 11 6 0 0.108369 2.063272 0.467559 12 1 0 -2.105494 2.151060 -0.982004 13 1 0 -3.668947 0.281814 -1.387196 14 1 0 0.849307 2.104906 1.251494 15 8 0 2.052666 1.064970 -0.377851 16 8 0 1.509569 -1.221502 -1.346985 17 16 0 2.130882 -0.438999 -0.254946 18 1 0 -0.013553 2.970131 -0.116843 19 1 0 1.240545 0.207594 2.080634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519454 0.7845906 0.6831931 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 692.7624969335 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 -0.000080 -0.000226 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) = -858.198747119 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009353 0.000008469 -0.000003802 2 6 0.000011612 0.000003421 0.000003479 3 6 -0.000005065 -0.000002862 -0.000030678 4 6 -0.000020518 0.000012456 0.000029407 5 6 0.000006261 0.000002285 0.000006551 6 6 0.000000873 -0.000008897 -0.000003866 7 1 -0.000010274 -0.000000775 0.000010446 8 1 0.000000436 0.000000093 -0.000001989 9 1 0.000001180 -0.000000163 -0.000001535 10 6 0.000011502 -0.000026631 0.000032640 11 6 0.000022248 0.000000799 -0.000038232 12 1 -0.000003375 0.000001918 0.000003784 13 1 0.000000046 -0.000000127 -0.000000235 14 1 -0.000004632 0.000001113 -0.000007424 15 8 0.000012943 0.000076954 -0.000005370 16 8 -0.000014387 -0.000010454 -0.000027114 17 16 0.000010766 -0.000062848 0.000036883 18 1 -0.000018641 0.000002847 0.000009801 19 1 0.000008378 0.000002403 -0.000012744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076954 RMS 0.000018923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072305 RMS 0.000013881 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01136 0.00870 0.01273 0.01514 0.01629 Eigenvalues --- 0.01819 0.01958 0.01989 0.02183 0.02200 Eigenvalues --- 0.02596 0.02672 0.02832 0.03422 0.03884 Eigenvalues --- 0.05280 0.08713 0.10808 0.11040 0.11343 Eigenvalues --- 0.11717 0.12437 0.12504 0.12645 0.13863 Eigenvalues --- 0.17385 0.18500 0.18715 0.19735 0.22696 Eigenvalues --- 0.24418 0.29533 0.30479 0.32560 0.35134 Eigenvalues --- 0.35365 0.35541 0.35745 0.36099 0.36287 Eigenvalues --- 0.36802 0.37253 0.37335 0.47305 0.54100 Eigenvalues --- 0.54382 0.56003 0.56754 0.74074 0.78196 Eigenvalues --- 0.83011 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 R18 1 0.66637 -0.34297 0.33625 0.27680 0.23482 D18 D17 D15 R7 R19 1 -0.23336 0.13703 0.10732 -0.10475 -0.09471 RFO step: Lambda0=1.293319167D-09 Lambda=-6.96569599D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015265 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58734 0.00001 0.00000 0.00003 0.00003 2.58736 R2 2.69858 -0.00001 0.00000 -0.00004 -0.00004 2.69854 R3 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R4 2.70363 0.00000 0.00000 -0.00003 -0.00003 2.70360 R5 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R6 2.75721 0.00003 0.00000 -0.00002 -0.00002 2.75720 R7 2.65067 0.00003 0.00000 0.00006 0.00006 2.65072 R8 2.72247 0.00000 0.00000 -0.00003 -0.00003 2.72244 R9 2.60609 0.00001 0.00000 0.00004 0.00004 2.60612 R10 2.57750 0.00000 0.00000 0.00002 0.00002 2.57752 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R14 2.04997 0.00000 0.00000 0.00000 0.00000 2.04996 R15 2.03992 -0.00001 0.00000 -0.00002 -0.00002 2.03990 R16 4.42842 0.00001 0.00000 -0.00033 -0.00033 4.42809 R17 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R18 4.30273 -0.00001 0.00000 -0.00045 -0.00045 4.30228 R19 2.85539 0.00007 0.00000 0.00013 0.00013 2.85553 R20 2.79711 0.00003 0.00000 0.00004 0.00004 2.79714 A1 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A2 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A3 2.08088 0.00000 0.00000 0.00001 0.00001 2.08088 A4 2.12132 0.00001 0.00000 0.00001 0.00001 2.12133 A5 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A6 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 A7 2.05132 -0.00001 0.00000 -0.00001 -0.00001 2.05132 A8 2.09425 -0.00003 0.00000 -0.00005 -0.00005 2.09420 A9 2.12040 0.00004 0.00000 0.00007 0.00007 2.12047 A10 2.07114 -0.00001 0.00000 0.00000 0.00000 2.07115 A11 2.11649 0.00004 0.00000 0.00003 0.00003 2.11651 A12 2.09114 -0.00003 0.00000 -0.00004 -0.00004 2.09109 A13 2.11826 0.00001 0.00000 0.00001 0.00001 2.11827 A14 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 A15 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A16 2.09139 0.00000 0.00000 -0.00001 -0.00001 2.09138 A17 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A18 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A19 2.05955 -0.00001 0.00000 -0.00003 -0.00003 2.05952 A20 2.11304 0.00001 0.00000 0.00001 0.00001 2.11305 A21 2.00164 0.00000 0.00000 0.00003 0.00003 2.00168 A22 2.15286 0.00001 0.00000 0.00000 0.00000 2.15286 A23 1.74830 0.00002 0.00000 0.00018 0.00018 1.74848 A24 2.09609 -0.00001 0.00000 -0.00010 -0.00010 2.09599 A25 2.02168 0.00000 0.00000 0.00003 0.00003 2.02171 A26 1.82845 0.00001 0.00000 0.00028 0.00028 1.82873 A27 2.02375 -0.00002 0.00000 -0.00004 -0.00004 2.02371 A28 2.00838 -0.00001 0.00000 0.00005 0.00005 2.00843 A29 2.03136 -0.00002 0.00000 -0.00008 -0.00008 2.03129 D1 0.03334 0.00000 0.00000 -0.00008 -0.00008 0.03327 D2 -3.11668 0.00000 0.00000 0.00001 0.00001 -3.11667 D3 -3.12124 0.00000 0.00000 -0.00009 -0.00009 -3.12133 D4 0.01192 0.00000 0.00000 0.00000 0.00000 0.01192 D5 0.00713 0.00000 0.00000 0.00003 0.00003 0.00717 D6 3.13192 0.00000 0.00000 0.00003 0.00003 3.13195 D7 -3.12154 0.00000 0.00000 0.00005 0.00005 -3.12149 D8 0.00324 0.00000 0.00000 0.00005 0.00005 0.00329 D9 -0.03760 0.00000 0.00000 0.00001 0.00001 -0.03760 D10 -2.98387 -0.00001 0.00000 -0.00009 -0.00009 -2.98396 D11 3.11226 0.00000 0.00000 -0.00008 -0.00008 3.11218 D12 0.16599 -0.00001 0.00000 -0.00018 -0.00018 0.16581 D13 0.00372 0.00000 0.00000 0.00010 0.00010 0.00382 D14 -3.03678 0.00000 0.00000 0.00029 0.00029 -3.03650 D15 2.94689 0.00000 0.00000 0.00018 0.00018 2.94707 D16 -0.09362 0.00001 0.00000 0.00037 0.00037 -0.09325 D17 -0.17297 -0.00001 0.00000 -0.00017 -0.00017 -0.17314 D18 -2.80434 -0.00001 0.00000 -0.00020 -0.00020 -2.80454 D19 -3.11134 -0.00002 0.00000 -0.00026 -0.00026 -3.11160 D20 0.54047 -0.00002 0.00000 -0.00029 -0.00029 0.54018 D21 0.03573 0.00000 0.00000 -0.00014 -0.00014 0.03559 D22 -3.12583 0.00000 0.00000 -0.00008 -0.00008 -3.12591 D23 3.07774 0.00000 0.00000 -0.00032 -0.00032 3.07742 D24 -0.08382 0.00000 0.00000 -0.00026 -0.00026 -0.08408 D25 -0.35909 -0.00001 0.00000 -0.00028 -0.00028 -0.35937 D26 0.97352 0.00000 0.00000 -0.00025 -0.00025 0.97327 D27 2.95932 0.00001 0.00000 0.00018 0.00018 2.95950 D28 2.88473 -0.00001 0.00000 -0.00009 -0.00009 2.88464 D29 -2.06585 0.00000 0.00000 -0.00007 -0.00007 -2.06591 D30 -0.08004 0.00002 0.00000 0.00036 0.00036 -0.07968 D31 -0.04162 0.00000 0.00000 0.00008 0.00008 -0.04155 D32 3.11694 0.00000 0.00000 0.00008 0.00008 3.11702 D33 3.12048 0.00000 0.00000 0.00001 0.00001 3.12050 D34 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D35 -0.47486 0.00001 0.00000 0.00024 0.00024 -0.47462 D36 -2.65721 0.00001 0.00000 0.00016 0.00016 -2.65705 D37 1.50694 0.00000 0.00000 -0.00009 -0.00009 1.50685 D38 2.02943 0.00000 0.00000 -0.00004 -0.00004 2.02939 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.418181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,6) 1.428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4307 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4591 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4407 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.364 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0859 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0848 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 2.3434 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0857 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2769 -DE/DX = 0.0 ! ! R19 R(15,17) 1.511 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9939 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.7765 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.2255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5426 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2521 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.2036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5322 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.9915 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.4897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6677 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.2657 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.8134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3672 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.9436 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.6793 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8279 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.6159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.549 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.0036 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.0684 -DE/DX = 0.0 ! ! A21 A(7,10,19) 114.6858 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3497 -DE/DX = 0.0 ! ! A23 A(4,11,15) 100.1701 -DE/DX = 0.0 ! ! A24 A(4,11,18) 120.0971 -DE/DX = 0.0 ! ! A25 A(14,11,18) 115.8336 -DE/DX = 0.0 ! ! A26 A(15,11,18) 104.7623 -DE/DX = 0.0 ! ! A27 A(11,15,17) 115.9522 -DE/DX = 0.0 ! ! A28 A(14,15,17) 115.0719 -DE/DX = 0.0 ! ! A29 A(15,17,16) 116.3886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9105 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.5728 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8338 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.6829 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4087 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4456 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.8511 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1858 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.1546 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -170.9633 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.3192 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.5105 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2134 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.9949 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 168.8444 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.3639 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -9.9103 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.677 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -178.2664 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 30.9669 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.0473 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.0969 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 176.3418 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -4.8024 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -20.5743 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 55.7785 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 169.5566 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2828 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -118.3644 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -4.5862 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -2.3848 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.5874 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 178.7905 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2373 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -27.2077 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) -152.2467 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 86.3413 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) 116.2778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919346 1.379857 0.006069 2 6 0 4.017188 1.161600 0.794552 3 6 0 4.915861 2.221111 1.136202 4 6 0 4.648093 3.540402 0.573518 5 6 0 3.502263 3.706538 -0.283800 6 6 0 2.651510 2.671752 -0.540320 7 1 0 6.277778 0.922741 2.156035 8 1 0 2.245312 0.558081 -0.219954 9 1 0 4.221957 0.168788 1.184941 10 6 0 6.126502 1.932444 1.783124 11 6 0 5.529062 4.586475 0.750978 12 1 0 3.322402 4.690534 -0.708458 13 1 0 1.779139 2.817640 -1.170253 14 1 0 6.265280 4.614974 1.539932 15 8 0 7.487405 3.628548 -0.108606 16 8 0 6.971505 1.362661 -1.139012 17 16 0 7.579335 2.122725 -0.023783 18 1 0 5.401659 5.506831 0.189288 19 1 0 6.670123 2.700797 2.322466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369160 0.000000 3 C 2.443559 1.430700 0.000000 4 C 2.824627 2.470950 1.459055 0.000000 5 C 2.416042 2.811529 2.494224 1.440667 0.000000 6 C 1.428030 2.434649 2.853259 2.445717 1.363952 7 H 4.013773 2.649708 2.140243 3.465888 4.626640 8 H 1.086612 2.129085 3.425881 3.911163 3.390691 9 H 2.133828 1.086282 2.167004 3.453000 3.897542 10 C 3.707981 2.453707 1.402672 2.496872 3.782355 11 C 4.200940 3.743985 2.473733 1.379082 2.439870 12 H 3.410804 3.898095 3.469861 2.173413 1.086708 13 H 2.179685 3.407608 3.938858 3.434242 2.131923 14 H 4.900407 4.187517 2.777500 2.168860 3.433004 15 O 5.092830 4.352462 3.184849 2.921431 3.989753 16 O 4.210878 3.536536 3.184212 3.615738 4.273264 17 S 4.718923 3.779196 2.906774 3.310401 4.381619 18 H 4.819477 4.600449 3.453780 2.140640 2.659431 19 H 4.602054 3.426618 2.171349 2.802206 4.223680 6 7 8 9 10 6 C 0.000000 7 H 4.845532 0.000000 8 H 2.176060 4.694580 0.000000 9 H 3.421645 2.395384 2.456096 0.000000 10 C 4.245060 1.086943 4.578737 2.663756 0.000000 11 C 3.689704 3.994709 5.287124 4.627397 2.909663 12 H 2.133975 5.579949 4.298364 4.984009 4.655967 13 H 1.085878 5.906994 2.495194 4.304732 5.329688 14 H 4.600314 3.743304 5.976264 4.906094 2.697104 15 O 4.948506 3.730038 6.076159 4.930147 2.882268 16 O 4.553516 3.395897 4.881488 3.792902 3.094764 17 S 4.985148 2.808134 5.562230 4.068276 2.326337 18 H 4.016630 5.064539 5.883888 5.556773 3.980195 19 H 4.934130 1.828419 5.534807 3.701155 1.084795 11 12 13 14 15 11 C 0.000000 12 H 2.647665 0.000000 13 H 4.569663 2.470353 0.000000 14 H 1.079480 3.704254 5.540846 0.000000 15 O 2.343420 4.339918 5.862505 2.276907 0.000000 16 O 4.005706 4.957426 5.392458 4.272357 2.542072 17 S 3.297565 5.018357 5.953114 3.222305 1.511009 18 H 1.085718 2.407405 4.711979 1.834527 2.822592 19 H 2.706912 4.934855 6.011195 2.107209 2.727413 16 17 18 19 16 O 0.000000 17 S 1.480165 0.000000 18 H 4.626331 4.029869 0.000000 19 H 3.723340 2.581805 3.746101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535656 -1.136241 -0.180631 2 6 0 -1.435444 -1.344743 0.607188 3 6 0 -0.524892 -0.285484 0.916649 4 6 0 -0.783417 1.021478 0.321791 5 6 0 -1.932497 1.176577 -0.533241 6 6 0 -2.794414 0.143753 -0.758497 7 1 0 0.830517 -1.570303 1.961994 8 1 0 -3.218683 -1.957045 -0.381826 9 1 0 -1.237819 -2.329154 1.021784 10 6 0 0.686641 -0.569072 1.564146 11 6 0 0.108369 2.063272 0.467559 12 1 0 -2.105494 2.151060 -0.982004 13 1 0 -3.668947 0.281814 -1.387196 14 1 0 0.849307 2.104906 1.251494 15 8 0 2.052666 1.064970 -0.377851 16 8 0 1.509569 -1.221502 -1.346985 17 16 0 2.130882 -0.438999 -0.254946 18 1 0 -0.013553 2.970131 -0.116843 19 1 0 1.240545 0.207594 2.080634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519454 0.7845906 0.6831931 ********************************************************************** 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 -- -89.01804 -19.15014 -19.13054 -10.23278 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21147 -10.20658 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02147 -6.02028 -6.01618 Alpha occ. eigenvalues -- -1.06033 -0.97058 -0.87949 -0.80104 -0.78959 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57491 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42303 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37694 -0.36896 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04512 0.00721 0.03426 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13958 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23900 0.26266 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59154 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62295 0.62628 0.65185 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79741 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83206 0.85406 0.86277 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94322 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10297 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20882 1.23869 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36164 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46737 1.47642 1.49065 1.52411 1.65660 Alpha virt. eigenvalues -- 1.71801 1.73990 1.75448 1.80927 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84043 1.85264 1.87296 1.89214 Alpha virt. eigenvalues -- 1.91455 1.92662 1.93594 1.94671 1.97251 Alpha virt. eigenvalues -- 1.98353 2.02670 2.05529 2.07645 2.07960 Alpha virt. eigenvalues -- 2.10052 2.15085 2.18120 2.20346 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27385 2.29442 2.32369 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61868 Alpha virt. eigenvalues -- 2.63664 2.70697 2.71586 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12740 3.37227 Alpha virt. eigenvalues -- 3.69613 3.89963 3.96234 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16379 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875336 0.550962 -0.012707 -0.035904 -0.024676 0.476512 2 C 0.550962 4.997709 0.455664 -0.017825 -0.058710 -0.024135 3 C -0.012707 0.455664 4.717981 0.439552 -0.023566 -0.037188 4 C -0.035904 -0.017825 0.439552 4.671017 0.437342 -0.015491 5 C -0.024676 -0.058710 -0.023566 0.437342 5.008755 0.559039 6 C 0.476512 -0.024135 -0.037188 -0.015491 0.559039 4.885263 7 H 0.000247 -0.006835 -0.026467 0.004851 -0.000138 0.000007 8 H 0.357728 -0.037109 0.003797 0.000805 0.004461 -0.041578 9 H -0.042445 0.357639 -0.039926 0.004759 0.000418 0.004514 10 C 0.007871 -0.086095 0.439391 -0.061279 0.011596 -0.000420 11 C -0.000395 0.011792 -0.053478 0.500264 -0.077287 0.008144 12 H 0.004653 0.000355 0.004672 -0.041758 0.356557 -0.041765 13 H -0.040883 0.004270 0.000781 0.003448 -0.036415 0.358980 14 H 0.000012 -0.000099 -0.010273 -0.017946 0.004743 -0.000225 15 O 0.000033 -0.000241 -0.017281 0.005922 -0.000318 -0.000004 16 O 0.000139 0.004846 -0.000654 -0.000839 -0.000253 -0.000079 17 S -0.000374 -0.003505 -0.010143 -0.008929 -0.000131 0.000308 18 H 0.000020 -0.000195 0.004105 -0.023336 -0.006582 0.000182 19 H -0.000204 0.004574 -0.020406 -0.009206 -0.000094 0.000007 7 8 9 10 11 12 1 C 0.000247 0.357728 -0.042445 0.007871 -0.000395 0.004653 2 C -0.006835 -0.037109 0.357639 -0.086095 0.011792 0.000355 3 C -0.026467 0.003797 -0.039926 0.439391 -0.053478 0.004672 4 C 0.004851 0.000805 0.004759 -0.061279 0.500264 -0.041758 5 C -0.000138 0.004461 0.000418 0.011596 -0.077287 0.356557 6 C 0.000007 -0.041578 0.004514 -0.000420 0.008144 -0.041765 7 H 0.535364 -0.000013 0.006524 0.351439 0.000266 0.000002 8 H -0.000013 0.576369 -0.005788 -0.000205 0.000008 -0.000179 9 H 0.006524 -0.005788 0.582571 -0.009579 -0.000158 0.000016 10 C 0.351439 -0.000205 -0.009579 5.577571 -0.042658 -0.000133 11 C 0.000266 0.000008 -0.000158 -0.042658 5.249444 -0.009299 12 H 0.000002 -0.000179 0.000016 -0.000133 -0.009299 0.583642 13 H 0.000000 -0.004711 -0.000170 0.000008 -0.000212 -0.005569 14 H -0.000049 0.000000 -0.000006 0.005524 0.351048 0.000043 15 O 0.001005 0.000000 -0.000003 -0.000110 0.019441 -0.000013 16 O 0.000117 -0.000005 -0.000023 -0.020980 0.000233 0.000000 17 S -0.009328 -0.000002 0.000174 0.038744 -0.002799 0.000000 18 H 0.000001 0.000000 0.000002 0.000278 0.355468 0.006599 19 H -0.031865 0.000002 0.000016 0.340476 0.005819 -0.000005 13 14 15 16 17 18 1 C -0.040883 0.000012 0.000033 0.000139 -0.000374 0.000020 2 C 0.004270 -0.000099 -0.000241 0.004846 -0.003505 -0.000195 3 C 0.000781 -0.010273 -0.017281 -0.000654 -0.010143 0.004105 4 C 0.003448 -0.017946 0.005922 -0.000839 -0.008929 -0.023336 5 C -0.036415 0.004743 -0.000318 -0.000253 -0.000131 -0.006582 6 C 0.358980 -0.000225 -0.000004 -0.000079 0.000308 0.000182 7 H 0.000000 -0.000049 0.001005 0.000117 -0.009328 0.000001 8 H -0.004711 0.000000 0.000000 -0.000005 -0.000002 0.000000 9 H -0.000170 -0.000006 -0.000003 -0.000023 0.000174 0.000002 10 C 0.000008 0.005524 -0.000110 -0.020980 0.038744 0.000278 11 C -0.000212 0.351048 0.019441 0.000233 -0.002799 0.355468 12 H -0.005569 0.000043 -0.000013 0.000000 0.000000 0.006599 13 H 0.577117 0.000002 0.000000 0.000000 0.000000 -0.000013 14 H 0.000002 0.513609 -0.003475 0.000043 -0.001675 -0.034662 15 O 0.000000 -0.003475 8.408427 -0.038363 0.157594 -0.000401 16 O 0.000000 0.000043 -0.038363 8.309459 0.265007 -0.000001 17 S 0.000000 -0.001675 0.157594 0.265007 14.773234 0.000128 18 H -0.000013 -0.034662 -0.000401 -0.000001 0.000128 0.521214 19 H 0.000000 0.005315 -0.000360 0.000881 -0.021954 -0.000081 19 1 C -0.000204 2 C 0.004574 3 C -0.020406 4 C -0.009206 5 C -0.000094 6 C 0.000007 7 H -0.031865 8 H 0.000002 9 H 0.000016 10 C 0.340476 11 C 0.005819 12 H -0.000005 13 H 0.000000 14 H 0.005315 15 O -0.000360 16 O 0.000881 17 S -0.021954 18 H -0.000081 19 H 0.540823 Mulliken charges: 1 1 C -0.115924 2 C -0.153059 3 C 0.186146 4 C 0.164552 5 C -0.154740 6 C -0.132071 7 H 0.174873 8 H 0.146420 9 H 0.141464 10 C -0.551439 11 C -0.315642 12 H 0.142180 13 H 0.143366 14 H 0.188071 15 O -0.531853 16 O -0.519529 17 S 0.823650 18 H 0.177274 19 H 0.186261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030495 2 C -0.011595 3 C 0.186146 4 C 0.164552 5 C -0.012560 6 C 0.011296 10 C -0.190305 11 C 0.049703 15 O -0.531853 16 O -0.519529 17 S 0.823650 Electronic spatial extent (au): = 1796.1385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9062 Y= 0.8183 Z= 2.8260 Tot= 4.1354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0674 YY= -64.7674 ZZ= -71.7209 XY= 0.0455 XZ= 7.8920 YZ= -3.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7845 YY= 3.0845 ZZ= -3.8690 XY= 0.0455 XZ= 7.8920 YZ= -3.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9324 YYY= 7.9217 ZZZ= -1.5054 XYY= -6.2520 XXY= -11.6849 XXZ= -9.6453 XZZ= 6.6188 YZZ= 3.8849 YYZ= 4.3347 XYZ= 0.9450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7488 YYYY= -550.3479 ZZZZ= -357.0659 XXXY= 1.5318 XXXZ= 33.3163 YYYX= 8.2026 YYYZ= -13.9672 ZZZX= 6.3734 ZZZY= -1.1981 XXYY= -329.9337 XXZZ= -287.0225 YYZZ= -157.3880 XXYZ= -1.3691 YYXZ= 14.1979 ZZXY= 3.7533 N-N= 6.927624969335D+02 E-N=-3.402535372340D+03 KE= 8.524909970486D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FTS|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|24- Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,2.9193462286 ,1.3798571654,0.0060689092|C,4.0171880066,1.161600268,0.7945522983|C,4 .915861039,2.2211112867,1.136201933|C,4.6480927447,3.5404019575,0.5735 184477|C,3.5022632887,3.7065376603,-0.2837996571|C,2.6515098087,2.6717 517295,-0.5403196118|H,6.277777558,0.9227412608,2.1560349259|H,2.24531 15509,0.5580806701,-0.219953861|H,4.2219569525,0.1687882022,1.18494122 3|C,6.1265017385,1.9324438138,1.7831243893|C,5.5290617928,4.5864745011 ,0.7509781045|H,3.3224016179,4.6905344685,-0.7084581086|H,1.7791391963 ,2.8176403383,-1.1702531622|H,6.2652797159,4.6149742094,1.5399319641|O ,7.4874047296,3.628547771,-0.1086063191|O,6.971505214,1.3626609124,-1. 139011676|S,7.5793348007,2.1227251905,-0.0237829098|H,5.4016590215,5.5 068307579,0.1892875236|H,6.6701232953,2.7007970765,2.3224655872||Versi on=EM64W-G09RevD.01|State=1-A|HF=-858.1987471|RMSD=6.457e-009|RMSF=1.8 92e-005|Dipole=-1.1524763,0.282541,1.1131602|Quadrupole=0.5183655,2.41 87586,-2.9371241,-0.1204583,5.9090798,-2.3693009|PG=C01 [X(C8H8O2S1)]| |@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 54 minutes 28.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:17:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9193462286,1.3798571654,0.0060689092 C,0,4.0171880066,1.161600268,0.7945522983 C,0,4.915861039,2.2211112867,1.136201933 C,0,4.6480927447,3.5404019575,0.5735184477 C,0,3.5022632887,3.7065376603,-0.2837996571 C,0,2.6515098087,2.6717517295,-0.5403196118 H,0,6.277777558,0.9227412608,2.1560349259 H,0,2.2453115509,0.5580806701,-0.219953861 H,0,4.2219569525,0.1687882022,1.184941223 C,0,6.1265017385,1.9324438138,1.7831243893 C,0,5.5290617928,4.5864745011,0.7509781045 H,0,3.3224016179,4.6905344685,-0.7084581086 H,0,1.7791391963,2.8176403383,-1.1702531622 H,0,6.2652797159,4.6149742094,1.5399319641 O,0,7.4874047296,3.628547771,-0.1086063191 O,0,6.971505214,1.3626609124,-1.139011676 S,0,7.5793348007,2.1227251905,-0.0237829098 H,0,5.4016590215,5.5068307579,0.1892875236 H,0,6.6701232953,2.7007970765,2.3224655872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4307 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4591 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4027 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4407 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3791 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.364 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.3434 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2769 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.511 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4802 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9939 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.7765 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5426 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2521 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.2036 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5322 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.9915 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4897 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6677 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.2657 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.8134 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3672 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.9436 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.6793 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8279 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.6159 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.549 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 118.0036 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.0684 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 114.6858 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3497 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 100.1701 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 120.0971 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 115.8336 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 104.7623 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 115.9522 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 115.0719 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 116.3886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9105 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.5728 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8338 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.6829 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4087 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4456 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.8511 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1858 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.1546 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -170.9633 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.3192 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.5105 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.2134 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9949 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 168.8444 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.3639 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -9.9103 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.677 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -178.2664 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 30.9669 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.0473 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.0969 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 176.3418 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -4.8024 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -20.5743 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 55.7785 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 169.5566 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2828 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -118.3644 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -4.5862 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -2.3848 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.5874 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 178.7905 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2373 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -27.2077 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) -152.2467 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 86.3413 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 116.2778 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919346 1.379857 0.006069 2 6 0 4.017188 1.161600 0.794552 3 6 0 4.915861 2.221111 1.136202 4 6 0 4.648093 3.540402 0.573518 5 6 0 3.502263 3.706538 -0.283800 6 6 0 2.651510 2.671752 -0.540320 7 1 0 6.277778 0.922741 2.156035 8 1 0 2.245312 0.558081 -0.219954 9 1 0 4.221957 0.168788 1.184941 10 6 0 6.126502 1.932444 1.783124 11 6 0 5.529062 4.586475 0.750978 12 1 0 3.322402 4.690534 -0.708458 13 1 0 1.779139 2.817640 -1.170253 14 1 0 6.265280 4.614974 1.539932 15 8 0 7.487405 3.628548 -0.108606 16 8 0 6.971505 1.362661 -1.139012 17 16 0 7.579335 2.122725 -0.023783 18 1 0 5.401659 5.506831 0.189288 19 1 0 6.670123 2.700797 2.322466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369160 0.000000 3 C 2.443559 1.430700 0.000000 4 C 2.824627 2.470950 1.459055 0.000000 5 C 2.416042 2.811529 2.494224 1.440667 0.000000 6 C 1.428030 2.434649 2.853259 2.445717 1.363952 7 H 4.013773 2.649708 2.140243 3.465888 4.626640 8 H 1.086612 2.129085 3.425881 3.911163 3.390691 9 H 2.133828 1.086282 2.167004 3.453000 3.897542 10 C 3.707981 2.453707 1.402672 2.496872 3.782355 11 C 4.200940 3.743985 2.473733 1.379082 2.439870 12 H 3.410804 3.898095 3.469861 2.173413 1.086708 13 H 2.179685 3.407608 3.938858 3.434242 2.131923 14 H 4.900407 4.187517 2.777500 2.168860 3.433004 15 O 5.092830 4.352462 3.184849 2.921431 3.989753 16 O 4.210878 3.536536 3.184212 3.615738 4.273264 17 S 4.718923 3.779196 2.906774 3.310401 4.381619 18 H 4.819477 4.600449 3.453780 2.140640 2.659431 19 H 4.602054 3.426618 2.171349 2.802206 4.223680 6 7 8 9 10 6 C 0.000000 7 H 4.845532 0.000000 8 H 2.176060 4.694580 0.000000 9 H 3.421645 2.395384 2.456096 0.000000 10 C 4.245060 1.086943 4.578737 2.663756 0.000000 11 C 3.689704 3.994709 5.287124 4.627397 2.909663 12 H 2.133975 5.579949 4.298364 4.984009 4.655967 13 H 1.085878 5.906994 2.495194 4.304732 5.329688 14 H 4.600314 3.743304 5.976264 4.906094 2.697104 15 O 4.948506 3.730038 6.076159 4.930147 2.882268 16 O 4.553516 3.395897 4.881488 3.792902 3.094764 17 S 4.985148 2.808134 5.562230 4.068276 2.326337 18 H 4.016630 5.064539 5.883888 5.556773 3.980195 19 H 4.934130 1.828419 5.534807 3.701155 1.084795 11 12 13 14 15 11 C 0.000000 12 H 2.647665 0.000000 13 H 4.569663 2.470353 0.000000 14 H 1.079480 3.704254 5.540846 0.000000 15 O 2.343420 4.339918 5.862505 2.276907 0.000000 16 O 4.005706 4.957426 5.392458 4.272357 2.542072 17 S 3.297565 5.018357 5.953114 3.222305 1.511009 18 H 1.085718 2.407405 4.711979 1.834527 2.822592 19 H 2.706912 4.934855 6.011195 2.107209 2.727413 16 17 18 19 16 O 0.000000 17 S 1.480165 0.000000 18 H 4.626331 4.029869 0.000000 19 H 3.723340 2.581805 3.746101 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535656 -1.136241 -0.180631 2 6 0 -1.435444 -1.344743 0.607188 3 6 0 -0.524892 -0.285484 0.916649 4 6 0 -0.783417 1.021478 0.321791 5 6 0 -1.932497 1.176577 -0.533241 6 6 0 -2.794414 0.143753 -0.758497 7 1 0 0.830517 -1.570303 1.961994 8 1 0 -3.218683 -1.957045 -0.381826 9 1 0 -1.237819 -2.329154 1.021784 10 6 0 0.686641 -0.569072 1.564146 11 6 0 0.108369 2.063272 0.467559 12 1 0 -2.105494 2.151060 -0.982004 13 1 0 -3.668947 0.281814 -1.387196 14 1 0 0.849307 2.104906 1.251494 15 8 0 2.052666 1.064970 -0.377851 16 8 0 1.509569 -1.221502 -1.346985 17 16 0 2.130882 -0.438999 -0.254946 18 1 0 -0.013553 2.970131 -0.116843 19 1 0 1.240545 0.207594 2.080634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519454 0.7845906 0.6831931 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 692.7624969335 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Endo TS B3LYP.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) = -858.198747119 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239603. 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= 3.79D+02 1.24D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.89D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 9.79D-01 1.53D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 4.17D-03 1.20D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 7.86D-06 4.05D-04. 47 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.19D-08 1.48D-05. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.04D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 7.24D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 117.81 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 -- -89.01804 -19.15014 -19.13054 -10.23278 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21148 -10.20658 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02147 -6.02028 -6.01618 Alpha occ. eigenvalues -- -1.06033 -0.97058 -0.87949 -0.80104 -0.78959 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57491 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42304 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37694 -0.36896 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04512 0.00721 0.03426 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13958 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23900 0.26266 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59154 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62295 0.62628 0.65185 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79741 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83206 0.85406 0.86277 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94322 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10297 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20882 1.23869 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36164 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46737 1.47642 1.49065 1.52411 1.65660 Alpha virt. eigenvalues -- 1.71801 1.73990 1.75448 1.80927 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84043 1.85264 1.87296 1.89214 Alpha virt. eigenvalues -- 1.91455 1.92662 1.93594 1.94671 1.97251 Alpha virt. eigenvalues -- 1.98353 2.02670 2.05529 2.07645 2.07960 Alpha virt. eigenvalues -- 2.10052 2.15085 2.18120 2.20346 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27385 2.29442 2.32369 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61868 Alpha virt. eigenvalues -- 2.63664 2.70697 2.71586 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12740 3.37227 Alpha virt. eigenvalues -- 3.69613 3.89963 3.96234 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16379 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875336 0.550962 -0.012707 -0.035904 -0.024676 0.476512 2 C 0.550962 4.997708 0.455664 -0.017825 -0.058710 -0.024135 3 C -0.012707 0.455664 4.717981 0.439552 -0.023565 -0.037188 4 C -0.035904 -0.017825 0.439552 4.671018 0.437342 -0.015491 5 C -0.024676 -0.058710 -0.023565 0.437342 5.008755 0.559039 6 C 0.476512 -0.024135 -0.037188 -0.015491 0.559039 4.885263 7 H 0.000247 -0.006835 -0.026467 0.004851 -0.000138 0.000007 8 H 0.357728 -0.037109 0.003797 0.000805 0.004461 -0.041578 9 H -0.042445 0.357639 -0.039926 0.004759 0.000418 0.004514 10 C 0.007871 -0.086095 0.439391 -0.061279 0.011596 -0.000420 11 C -0.000395 0.011792 -0.053478 0.500264 -0.077287 0.008144 12 H 0.004653 0.000355 0.004672 -0.041758 0.356557 -0.041765 13 H -0.040883 0.004270 0.000781 0.003448 -0.036415 0.358980 14 H 0.000012 -0.000099 -0.010273 -0.017946 0.004743 -0.000225 15 O 0.000033 -0.000241 -0.017281 0.005922 -0.000318 -0.000004 16 O 0.000139 0.004846 -0.000654 -0.000839 -0.000253 -0.000079 17 S -0.000374 -0.003505 -0.010143 -0.008929 -0.000131 0.000308 18 H 0.000020 -0.000195 0.004105 -0.023336 -0.006582 0.000182 19 H -0.000204 0.004574 -0.020406 -0.009206 -0.000094 0.000007 7 8 9 10 11 12 1 C 0.000247 0.357728 -0.042445 0.007871 -0.000395 0.004653 2 C -0.006835 -0.037109 0.357639 -0.086095 0.011792 0.000355 3 C -0.026467 0.003797 -0.039926 0.439391 -0.053478 0.004672 4 C 0.004851 0.000805 0.004759 -0.061279 0.500264 -0.041758 5 C -0.000138 0.004461 0.000418 0.011596 -0.077287 0.356557 6 C 0.000007 -0.041578 0.004514 -0.000420 0.008144 -0.041765 7 H 0.535364 -0.000013 0.006524 0.351439 0.000266 0.000002 8 H -0.000013 0.576370 -0.005788 -0.000205 0.000008 -0.000179 9 H 0.006524 -0.005788 0.582571 -0.009579 -0.000158 0.000016 10 C 0.351439 -0.000205 -0.009579 5.577571 -0.042658 -0.000133 11 C 0.000266 0.000008 -0.000158 -0.042658 5.249446 -0.009299 12 H 0.000002 -0.000179 0.000016 -0.000133 -0.009299 0.583642 13 H 0.000000 -0.004711 -0.000170 0.000008 -0.000212 -0.005569 14 H -0.000049 0.000000 -0.000006 0.005524 0.351048 0.000043 15 O 0.001005 0.000000 -0.000003 -0.000110 0.019441 -0.000013 16 O 0.000117 -0.000005 -0.000023 -0.020980 0.000233 0.000000 17 S -0.009328 -0.000002 0.000174 0.038744 -0.002799 0.000000 18 H 0.000001 0.000000 0.000002 0.000278 0.355468 0.006599 19 H -0.031865 0.000002 0.000016 0.340476 0.005819 -0.000005 13 14 15 16 17 18 1 C -0.040883 0.000012 0.000033 0.000139 -0.000374 0.000020 2 C 0.004270 -0.000099 -0.000241 0.004846 -0.003505 -0.000195 3 C 0.000781 -0.010273 -0.017281 -0.000654 -0.010143 0.004105 4 C 0.003448 -0.017946 0.005922 -0.000839 -0.008929 -0.023336 5 C -0.036415 0.004743 -0.000318 -0.000253 -0.000131 -0.006582 6 C 0.358980 -0.000225 -0.000004 -0.000079 0.000308 0.000182 7 H 0.000000 -0.000049 0.001005 0.000117 -0.009328 0.000001 8 H -0.004711 0.000000 0.000000 -0.000005 -0.000002 0.000000 9 H -0.000170 -0.000006 -0.000003 -0.000023 0.000174 0.000002 10 C 0.000008 0.005524 -0.000110 -0.020980 0.038744 0.000278 11 C -0.000212 0.351048 0.019441 0.000233 -0.002799 0.355468 12 H -0.005569 0.000043 -0.000013 0.000000 0.000000 0.006599 13 H 0.577117 0.000002 0.000000 0.000000 0.000000 -0.000013 14 H 0.000002 0.513608 -0.003475 0.000043 -0.001675 -0.034662 15 O 0.000000 -0.003475 8.408427 -0.038363 0.157594 -0.000401 16 O 0.000000 0.000043 -0.038363 8.309458 0.265008 -0.000001 17 S 0.000000 -0.001675 0.157594 0.265008 14.773234 0.000128 18 H -0.000013 -0.034662 -0.000401 -0.000001 0.000128 0.521214 19 H 0.000000 0.005315 -0.000360 0.000881 -0.021954 -0.000081 19 1 C -0.000204 2 C 0.004574 3 C -0.020406 4 C -0.009206 5 C -0.000094 6 C 0.000007 7 H -0.031865 8 H 0.000002 9 H 0.000016 10 C 0.340476 11 C 0.005819 12 H -0.000005 13 H 0.000000 14 H 0.005315 15 O -0.000360 16 O 0.000881 17 S -0.021954 18 H -0.000081 19 H 0.540823 Mulliken charges: 1 1 C -0.115924 2 C -0.153059 3 C 0.186146 4 C 0.164551 5 C -0.154741 6 C -0.132070 7 H 0.174873 8 H 0.146420 9 H 0.141464 10 C -0.551439 11 C -0.315643 12 H 0.142180 13 H 0.143366 14 H 0.188071 15 O -0.531853 16 O -0.519528 17 S 0.823650 18 H 0.177274 19 H 0.186261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030496 2 C -0.011595 3 C 0.186146 4 C 0.164551 5 C -0.012561 6 C 0.011296 10 C -0.190305 11 C 0.049702 15 O -0.531853 16 O -0.519528 17 S 0.823650 APT charges: 1 1 C 0.164256 2 C -0.138488 3 C 0.187904 4 C -0.159716 5 C 0.035685 6 C -0.072153 7 H 0.036914 8 H 0.021258 9 H 0.021750 10 C -0.282400 11 C 0.151650 12 H 0.024140 13 H 0.022134 14 H 0.053383 15 O -0.454778 16 O -0.472346 17 S 0.783297 18 H 0.036059 19 H 0.041452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.185514 2 C -0.116739 3 C 0.187904 4 C -0.159716 5 C 0.059825 6 C -0.050019 10 C -0.204035 11 C 0.241092 15 O -0.454778 16 O -0.472346 17 S 0.783297 Electronic spatial extent (au): = 1796.1385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9062 Y= 0.8183 Z= 2.8260 Tot= 4.1354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0674 YY= -64.7674 ZZ= -71.7209 XY= 0.0455 XZ= 7.8920 YZ= -3.4431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7845 YY= 3.0845 ZZ= -3.8690 XY= 0.0455 XZ= 7.8920 YZ= -3.4431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9324 YYY= 7.9216 ZZZ= -1.5054 XYY= -6.2520 XXY= -11.6849 XXZ= -9.6453 XZZ= 6.6188 YZZ= 3.8849 YYZ= 4.3347 XYZ= 0.9450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7486 YYYY= -550.3479 ZZZZ= -357.0659 XXXY= 1.5318 XXXZ= 33.3163 YYYX= 8.2026 YYYZ= -13.9672 ZZZX= 6.3734 ZZZY= -1.1981 XXYY= -329.9337 XXZZ= -287.0224 YYZZ= -157.3880 XXYZ= -1.3691 YYXZ= 14.1979 ZZXY= 3.7533 N-N= 6.927624969335D+02 E-N=-3.402535368374D+03 KE= 8.524909946913D+02 Exact polarizability: 154.378 0.363 120.343 12.964 -5.128 78.699 Approx polarizability: 295.595 -0.212 250.760 19.467 -3.687 145.328 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 --- -200.3593 -3.1091 -1.8463 0.0011 0.0027 0.0031 Low frequencies --- 5.0788 68.8203 79.5674 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.2432048 20.7380278 16.7809955 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 -- -200.3593 68.8202 79.5672 Red. masses -- 7.3168 7.7432 6.2979 Frc consts -- 0.1731 0.0216 0.0235 IR Inten -- 20.5417 4.1560 1.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.15 -0.07 -0.03 -0.21 0.03 0.21 2 6 0.02 0.01 0.00 0.05 0.00 0.12 -0.18 0.01 0.17 3 6 0.03 -0.03 -0.07 0.03 0.02 0.12 -0.05 -0.04 -0.01 4 6 0.07 -0.08 -0.06 0.07 -0.01 0.02 0.02 -0.07 -0.11 5 6 0.08 -0.01 -0.01 0.18 -0.09 -0.13 0.04 -0.09 -0.14 6 6 0.00 0.01 0.03 0.22 -0.11 -0.17 -0.08 -0.03 0.03 7 1 0.18 -0.06 -0.27 0.01 0.06 0.20 -0.10 -0.05 0.04 8 1 -0.06 0.05 0.07 0.18 -0.09 -0.06 -0.32 0.08 0.37 9 1 0.01 0.00 -0.01 0.01 0.03 0.22 -0.27 0.05 0.30 10 6 0.23 -0.06 -0.29 0.01 0.04 0.15 -0.06 -0.06 -0.01 11 6 0.29 -0.18 -0.17 0.05 0.00 0.05 0.02 -0.07 -0.10 12 1 0.11 -0.02 -0.03 0.22 -0.12 -0.22 0.12 -0.13 -0.26 13 1 -0.01 0.05 0.07 0.31 -0.17 -0.31 -0.08 -0.02 0.03 14 1 -0.03 -0.03 0.13 -0.02 0.05 0.12 -0.08 -0.02 -0.02 15 8 -0.29 0.13 0.12 0.05 0.00 0.10 0.16 0.02 0.20 16 8 -0.04 0.03 0.07 -0.41 0.20 -0.07 0.12 0.22 -0.20 17 16 -0.12 0.05 0.12 -0.13 -0.02 -0.07 0.07 0.00 -0.02 18 1 0.46 -0.24 -0.30 0.10 -0.03 -0.01 0.07 -0.10 -0.17 19 1 0.03 -0.09 -0.01 0.08 0.06 0.04 0.00 -0.06 -0.09 4 5 6 A A A Frequencies -- 128.9290 209.6892 231.5048 Red. masses -- 6.5543 7.0242 4.8946 Frc consts -- 0.0642 0.1820 0.1546 IR Inten -- 5.5887 7.5401 10.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.03 0.08 -0.01 0.04 0.11 -0.05 -0.11 2 6 -0.15 0.03 0.16 0.05 0.10 0.12 0.05 0.00 -0.03 3 6 -0.06 -0.03 0.13 0.03 0.13 -0.01 -0.05 0.06 0.10 4 6 0.03 -0.02 0.10 -0.08 0.12 0.05 -0.01 0.03 0.03 5 6 0.17 -0.01 -0.08 -0.04 0.02 -0.02 -0.08 0.04 0.13 6 6 0.15 0.02 -0.14 0.07 -0.07 -0.08 -0.02 0.00 0.07 7 1 -0.07 -0.09 0.09 0.11 0.09 -0.18 -0.15 0.10 0.30 8 1 -0.10 0.10 0.03 0.13 -0.05 0.07 0.24 -0.11 -0.28 9 1 -0.28 0.05 0.27 0.08 0.14 0.19 0.12 -0.01 -0.09 10 6 -0.08 -0.07 0.13 0.18 0.08 -0.25 -0.13 0.08 0.23 11 6 0.05 -0.05 0.17 -0.17 0.19 0.13 0.15 -0.05 -0.22 12 1 0.29 -0.03 -0.16 -0.09 -0.01 -0.06 -0.16 0.06 0.21 13 1 0.26 0.02 -0.29 0.13 -0.17 -0.18 -0.06 0.01 0.12 14 1 -0.05 -0.06 0.26 -0.18 0.19 0.14 0.11 0.06 -0.18 15 8 -0.30 0.05 -0.16 -0.09 -0.12 0.19 -0.12 -0.04 0.09 16 8 0.20 -0.12 -0.05 0.18 -0.06 -0.20 0.14 0.06 -0.19 17 16 0.02 0.07 -0.09 -0.10 -0.14 0.02 -0.03 -0.05 -0.02 18 1 0.12 -0.04 0.17 -0.20 0.20 0.15 0.24 -0.16 -0.39 19 1 0.02 -0.09 0.05 0.24 0.05 -0.27 -0.05 0.11 0.10 7 8 9 A A A Frequencies -- 293.7286 374.0666 387.6775 Red. masses -- 4.3014 13.1736 2.6265 Frc consts -- 0.2187 1.0861 0.2326 IR Inten -- 4.4766 29.9003 3.6997 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.12 0.01 0.04 -0.06 0.00 -0.03 -0.01 2 6 -0.16 0.05 0.18 -0.04 0.11 0.05 -0.02 -0.02 0.01 3 6 -0.10 0.01 0.11 0.03 0.06 0.00 -0.06 0.03 -0.04 4 6 -0.10 0.02 0.14 -0.11 0.03 -0.01 -0.06 0.00 -0.04 5 6 -0.12 0.04 0.17 -0.13 0.04 0.01 -0.06 0.02 -0.03 6 6 0.06 -0.05 -0.15 -0.07 0.00 -0.09 -0.03 -0.03 0.00 7 1 0.09 -0.10 -0.27 -0.08 0.02 0.08 0.08 0.33 0.18 8 1 0.12 -0.08 -0.26 0.09 -0.02 -0.08 0.01 -0.04 -0.03 9 1 -0.24 0.07 0.27 -0.09 0.11 0.10 0.01 0.00 0.03 10 6 0.06 -0.06 -0.15 0.06 0.00 -0.03 0.00 0.23 -0.04 11 6 0.06 -0.06 -0.10 -0.05 -0.01 -0.06 0.12 -0.17 0.17 12 1 -0.18 0.07 0.26 -0.18 0.07 0.09 -0.11 0.02 -0.02 13 1 0.18 -0.09 -0.32 -0.06 -0.05 -0.10 -0.05 -0.06 0.02 14 1 0.18 -0.06 -0.22 -0.28 0.09 0.15 -0.02 -0.42 0.31 15 8 0.15 0.03 -0.08 -0.28 0.00 0.39 0.04 0.00 -0.02 16 8 0.00 0.02 0.03 -0.25 -0.11 0.19 0.00 0.00 -0.01 17 16 0.02 0.02 0.02 0.38 -0.04 -0.22 0.02 -0.02 -0.01 18 1 0.07 -0.11 -0.18 0.16 -0.11 -0.25 0.38 -0.04 0.32 19 1 0.05 -0.12 -0.05 0.17 -0.02 -0.13 -0.08 0.36 -0.17 10 11 12 A A A Frequencies -- 425.1840 478.0124 482.1631 Red. masses -- 2.5012 3.0370 8.8945 Frc consts -- 0.2664 0.4089 1.2183 IR Inten -- 2.2704 8.2470 7.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 -0.08 0.03 0.08 0.00 -0.12 -0.11 2 6 0.06 0.06 0.01 0.08 -0.03 -0.15 -0.12 -0.09 0.05 3 6 -0.03 0.13 -0.05 -0.09 0.05 0.15 -0.10 -0.03 -0.01 4 6 -0.01 0.14 -0.05 -0.15 0.07 0.23 0.15 0.00 -0.05 5 6 -0.06 0.00 -0.05 0.06 -0.05 -0.09 0.11 -0.03 0.05 6 6 0.00 -0.09 0.04 -0.03 0.00 0.01 0.04 0.00 0.15 7 1 -0.35 -0.29 -0.29 0.09 -0.01 -0.16 0.05 0.11 0.02 8 1 0.07 -0.12 0.10 -0.03 0.00 0.04 0.03 -0.10 -0.30 9 1 0.18 0.11 0.07 0.28 -0.12 -0.46 -0.08 -0.06 0.10 10 6 -0.13 -0.15 -0.02 0.02 0.03 -0.04 -0.10 0.06 -0.06 11 6 0.12 0.03 0.05 0.02 -0.04 -0.03 0.06 0.10 -0.01 12 1 -0.18 -0.05 -0.11 0.29 -0.16 -0.42 0.00 -0.02 0.11 13 1 -0.03 -0.15 0.06 0.09 -0.05 -0.18 -0.04 0.15 0.29 14 1 0.05 -0.20 0.13 -0.01 0.07 0.00 -0.07 0.31 0.12 15 8 0.01 0.02 -0.01 0.06 0.02 0.02 0.21 0.19 0.27 16 8 0.00 -0.01 0.02 0.01 -0.04 0.00 0.05 -0.37 0.04 17 16 0.00 0.02 -0.01 0.01 0.00 -0.03 -0.14 0.11 -0.16 18 1 0.33 0.13 0.16 0.19 -0.18 -0.28 -0.01 0.03 -0.10 19 1 0.03 -0.40 0.21 0.01 0.00 0.03 -0.05 0.16 -0.28 13 14 15 A A A Frequencies -- 506.0890 526.6301 596.6503 Red. masses -- 3.5758 4.6688 6.2627 Frc consts -- 0.5396 0.7629 1.3136 IR Inten -- 4.2459 1.9462 2.4502 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 -0.12 -0.02 -0.15 -0.12 -0.24 -0.08 -0.13 2 6 0.01 0.10 0.10 -0.13 -0.06 0.04 -0.10 0.25 -0.15 3 6 -0.01 0.05 0.20 -0.16 0.02 0.04 0.14 0.07 0.05 4 6 -0.02 -0.09 -0.10 0.09 0.07 0.03 0.15 0.02 0.05 5 6 0.00 -0.02 -0.16 0.16 -0.06 -0.02 -0.01 -0.29 0.10 6 6 -0.18 0.09 0.08 0.01 -0.01 0.20 -0.23 -0.12 -0.12 7 1 0.02 -0.13 -0.07 -0.02 0.09 -0.05 0.17 0.03 0.16 8 1 0.38 -0.08 -0.36 0.09 -0.17 -0.43 -0.10 -0.24 0.06 9 1 0.02 0.04 -0.06 0.05 -0.06 -0.05 -0.15 0.25 -0.10 10 6 0.11 -0.08 0.02 -0.07 0.04 -0.17 0.16 0.02 0.12 11 6 -0.09 -0.09 0.03 0.03 0.17 0.04 0.13 0.12 0.07 12 1 0.09 0.00 -0.15 0.12 -0.12 -0.14 -0.06 -0.27 0.16 13 1 -0.32 0.07 0.27 -0.03 0.15 0.30 -0.17 0.16 -0.14 14 1 -0.27 -0.13 0.20 -0.09 0.38 0.15 0.06 0.13 0.14 15 8 0.04 0.01 -0.03 -0.08 -0.07 -0.10 0.01 0.01 -0.02 16 8 0.02 -0.01 0.00 -0.04 0.13 0.01 0.01 -0.01 -0.01 17 16 -0.02 0.01 0.00 0.09 -0.05 0.05 -0.01 -0.01 0.00 18 1 0.06 -0.08 0.02 0.04 0.04 -0.16 0.15 0.13 0.09 19 1 0.26 -0.20 0.04 -0.07 0.11 -0.28 0.15 0.04 0.10 16 17 18 A A A Frequencies -- 702.5407 762.8202 764.3999 Red. masses -- 1.1195 2.3649 3.9220 Frc consts -- 0.3255 0.8108 1.3502 IR Inten -- 23.2338 7.2042 3.7632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.09 0.02 0.10 0.00 0.05 0.06 2 6 0.02 -0.02 -0.03 -0.01 -0.07 -0.01 0.07 0.21 -0.06 3 6 0.00 0.00 0.01 -0.07 0.00 0.16 -0.10 0.15 0.03 4 6 -0.01 0.00 0.00 0.10 -0.02 -0.17 0.07 -0.18 -0.06 5 6 -0.01 0.01 0.00 -0.09 0.07 0.05 0.11 -0.12 0.17 6 6 0.03 -0.01 -0.04 0.04 -0.02 -0.06 0.09 -0.02 -0.01 7 1 -0.01 -0.01 0.01 0.03 0.03 0.19 -0.35 0.01 -0.21 8 1 -0.13 0.07 0.20 0.10 -0.06 -0.26 0.11 -0.04 0.10 9 1 -0.08 0.02 0.11 0.31 -0.23 -0.54 0.28 0.21 -0.16 10 6 0.00 -0.01 0.01 0.04 -0.04 0.00 -0.14 0.07 -0.11 11 6 -0.02 0.02 0.03 0.02 0.06 0.00 -0.10 -0.15 -0.01 12 1 -0.19 0.10 0.27 -0.11 0.05 0.02 0.13 -0.04 0.36 13 1 -0.12 0.05 0.18 0.18 -0.13 -0.29 0.11 0.15 0.01 14 1 -0.41 0.28 0.40 -0.13 0.03 0.15 -0.16 -0.03 0.03 15 8 0.03 0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 0.34 -0.22 -0.41 0.06 0.13 0.09 -0.36 -0.15 0.05 19 1 0.03 -0.01 -0.03 0.21 -0.01 -0.23 -0.13 -0.06 0.07 19 20 21 A A A Frequencies -- 774.0346 836.1794 873.0549 Red. masses -- 1.5569 1.2502 1.4375 Frc consts -- 0.5496 0.5150 0.6456 IR Inten -- 6.4032 1.7645 1.3158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 0.03 -0.03 -0.06 2 6 0.02 -0.06 -0.05 -0.02 -0.02 0.00 0.05 -0.02 -0.10 3 6 -0.08 0.02 0.14 0.00 0.00 -0.02 -0.04 0.03 0.08 4 6 0.02 0.01 -0.04 0.01 -0.02 -0.05 0.02 -0.01 -0.04 5 6 0.02 0.01 -0.06 -0.02 0.03 0.05 -0.04 0.02 0.07 6 6 0.04 -0.01 -0.05 0.00 0.01 0.05 -0.02 0.01 0.05 7 1 0.24 -0.07 -0.37 0.19 -0.11 -0.47 -0.06 0.03 0.14 8 1 -0.25 0.10 0.26 0.01 -0.01 -0.13 -0.23 0.10 0.33 9 1 -0.12 -0.01 0.12 -0.07 0.00 0.09 -0.32 0.14 0.47 10 6 0.04 0.05 0.00 0.03 0.07 0.04 0.00 -0.02 -0.02 11 6 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 12 1 -0.23 0.11 0.27 0.15 -0.06 -0.21 0.25 -0.12 -0.34 13 1 -0.23 0.12 0.35 0.22 -0.08 -0.28 0.17 -0.05 -0.22 14 1 0.21 -0.15 -0.20 -0.21 0.08 0.19 -0.06 -0.05 0.03 15 8 -0.02 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.01 0.01 17 16 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.13 0.14 0.21 0.07 -0.02 -0.06 0.00 0.04 0.06 19 1 -0.06 -0.05 0.26 -0.25 -0.07 0.57 0.24 -0.02 -0.30 22 23 24 A A A Frequencies -- 881.9289 920.4544 958.9969 Red. masses -- 3.8674 1.6608 1.2743 Frc consts -- 1.7723 0.8290 0.6905 IR Inten -- 0.9728 128.2215 32.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.18 -0.05 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 -0.09 0.08 -0.06 0.00 0.00 0.01 0.01 0.01 -0.01 3 6 0.08 0.08 -0.02 -0.04 0.00 0.01 -0.03 -0.01 0.03 4 6 -0.12 0.03 -0.02 -0.04 0.00 0.03 0.02 -0.02 -0.04 5 6 0.07 0.11 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 6 6 0.22 -0.01 0.14 0.01 -0.02 -0.01 0.00 -0.01 0.02 7 1 -0.15 -0.01 0.23 -0.29 0.07 0.40 -0.29 0.09 0.40 8 1 -0.25 -0.09 -0.21 -0.10 0.06 0.11 -0.04 0.03 0.06 9 1 0.11 0.10 -0.10 0.03 -0.01 -0.03 -0.01 0.02 0.02 10 6 0.14 -0.01 0.09 0.06 -0.03 -0.02 0.06 -0.03 -0.06 11 6 -0.12 -0.10 -0.06 0.06 0.00 -0.05 -0.06 0.04 0.08 12 1 -0.11 0.09 0.00 0.02 -0.01 -0.10 -0.04 0.01 0.02 13 1 0.21 0.22 0.22 -0.10 -0.01 0.15 0.07 -0.06 -0.08 14 1 -0.16 -0.39 -0.03 -0.25 0.22 0.24 0.34 -0.14 -0.29 15 8 0.01 0.00 0.00 0.01 0.13 -0.03 0.00 0.02 0.00 16 8 0.01 0.00 0.00 -0.03 -0.03 -0.05 0.00 -0.01 -0.02 17 16 -0.01 0.01 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 18 1 0.09 -0.02 0.03 -0.40 0.20 0.35 0.30 -0.16 -0.31 19 1 0.39 -0.15 0.04 -0.26 0.01 0.27 -0.39 0.05 0.34 25 26 27 A A A Frequencies -- 972.0263 988.1252 1000.7235 Red. masses -- 1.3488 1.7556 1.3076 Frc consts -- 0.7508 1.0099 0.7715 IR Inten -- 4.0552 2.1415 0.6658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.04 -0.11 0.01 0.05 -0.03 -0.09 2 6 0.04 -0.01 -0.07 0.01 0.03 0.00 -0.04 0.01 0.06 3 6 -0.01 0.00 0.01 0.01 0.03 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.06 -0.06 0.01 0.00 0.00 0.00 5 6 0.05 -0.02 -0.09 -0.06 0.13 -0.06 0.03 -0.01 -0.04 6 6 -0.04 0.02 0.07 -0.02 0.01 -0.03 -0.05 0.03 0.06 7 1 -0.01 0.01 0.05 -0.06 -0.03 -0.08 0.00 -0.01 -0.04 8 1 0.20 -0.10 -0.30 0.00 -0.16 0.08 -0.35 0.16 0.51 9 1 -0.23 0.11 0.34 0.15 0.08 0.06 0.26 -0.11 -0.36 10 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 11 6 0.02 -0.01 -0.01 0.05 -0.07 0.10 0.01 -0.01 -0.01 12 1 -0.36 0.17 0.46 0.02 0.12 -0.15 -0.17 0.09 0.26 13 1 0.27 -0.15 -0.39 -0.07 -0.06 0.01 0.26 -0.11 -0.40 14 1 -0.01 0.07 0.01 0.26 0.55 -0.12 -0.04 0.03 0.04 15 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.02 0.07 -0.47 -0.36 -0.24 -0.05 0.01 0.03 19 1 0.01 0.01 -0.04 0.11 -0.05 0.00 0.06 -0.02 -0.02 28 29 30 A A A Frequencies -- 1004.4539 1022.0222 1060.3491 Red. masses -- 1.7351 3.0774 1.7279 Frc consts -- 1.0314 1.8939 1.1446 IR Inten -- 0.5140 21.2556 1.6920 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.02 -0.01 0.03 0.15 -0.03 2 6 -0.02 0.16 -0.05 -0.01 0.01 0.01 -0.07 -0.01 -0.04 3 6 -0.03 -0.07 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 4 6 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 5 6 -0.03 0.04 -0.03 0.00 -0.01 0.01 -0.05 -0.06 -0.01 6 6 0.07 -0.07 0.07 0.01 -0.02 0.01 0.08 -0.09 0.08 7 1 0.66 0.02 0.05 0.32 -0.08 -0.31 -0.30 -0.02 -0.07 8 1 0.04 0.00 0.11 -0.04 0.05 0.04 -0.12 0.33 -0.18 9 1 -0.03 0.14 -0.10 0.02 -0.02 -0.08 -0.34 -0.13 -0.21 10 6 -0.03 -0.10 0.01 -0.06 0.01 0.07 0.03 0.06 0.01 11 6 0.01 -0.02 0.00 -0.06 0.03 0.06 0.04 -0.02 0.04 12 1 -0.17 -0.04 -0.15 0.01 -0.03 -0.03 -0.30 -0.19 -0.17 13 1 0.05 -0.22 0.09 0.00 -0.02 0.03 0.01 -0.33 0.13 14 1 -0.02 0.07 0.03 0.34 -0.16 -0.32 0.11 0.20 -0.04 15 8 0.00 -0.02 0.00 -0.02 0.26 -0.03 0.00 -0.02 0.00 16 8 0.00 0.00 0.00 -0.06 -0.07 -0.11 0.01 0.01 0.01 17 16 0.00 0.01 0.00 0.04 -0.10 0.07 -0.01 0.01 -0.01 18 1 -0.05 -0.01 0.02 0.21 -0.12 -0.21 -0.17 -0.12 -0.08 19 1 -0.45 0.32 -0.17 0.40 -0.03 -0.38 0.29 -0.17 0.07 31 32 33 A A A Frequencies -- 1188.7225 1203.5314 1220.5371 Red. masses -- 1.3516 1.0955 15.3332 Frc consts -- 1.1253 0.9349 13.4581 IR Inten -- 2.9248 1.1882 156.1486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.03 -0.02 0.02 0.01 0.00 0.01 2 6 0.05 -0.05 0.05 -0.02 0.01 -0.02 0.01 0.01 0.00 3 6 -0.01 0.05 -0.01 0.01 -0.04 0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.05 -0.04 0.00 0.02 -0.01 -0.05 -0.01 -0.04 5 6 -0.03 -0.09 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.04 -0.01 0.02 0.03 0.00 0.01 0.01 0.00 7 1 0.20 0.00 0.08 -0.11 0.00 -0.03 0.11 -0.02 -0.05 8 1 -0.21 0.23 -0.22 0.36 -0.37 0.36 0.17 -0.16 0.15 9 1 0.29 0.06 0.19 -0.38 -0.15 -0.22 -0.07 -0.04 -0.07 10 6 0.01 -0.05 0.01 0.00 0.02 -0.01 0.01 0.00 0.03 11 6 0.01 -0.04 0.03 0.00 -0.01 0.00 -0.01 0.03 0.03 12 1 -0.38 -0.25 -0.19 -0.28 -0.12 -0.16 -0.08 -0.04 -0.04 13 1 0.15 0.55 -0.07 0.14 0.47 -0.06 0.09 0.29 -0.04 14 1 0.05 0.11 -0.01 -0.01 0.01 0.01 0.12 0.01 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.02 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.30 0.36 0.51 17 16 0.00 0.00 0.00 0.00 0.01 0.01 -0.14 -0.32 -0.26 18 1 -0.16 -0.13 -0.06 -0.03 -0.02 -0.01 0.03 -0.02 -0.06 19 1 -0.10 0.06 -0.02 0.02 -0.02 0.02 -0.06 0.00 0.10 34 35 36 A A A Frequencies -- 1291.5371 1317.3836 1372.6630 Red. masses -- 1.9041 2.3871 1.6613 Frc consts -- 1.8714 2.4409 1.8443 IR Inten -- 3.8872 29.0356 10.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.01 -0.07 0.02 0.01 0.03 0.00 2 6 -0.02 -0.05 0.00 -0.01 -0.06 0.01 -0.07 -0.06 -0.03 3 6 -0.05 0.12 -0.05 0.20 0.16 0.08 -0.07 0.07 -0.06 4 6 -0.11 0.10 -0.12 0.12 0.05 0.05 0.11 0.07 0.04 5 6 0.05 -0.04 0.05 -0.04 0.00 -0.02 0.06 0.00 0.04 6 6 -0.01 -0.03 0.00 -0.01 0.03 -0.02 -0.02 0.06 -0.03 7 1 0.31 0.02 0.16 -0.03 -0.02 -0.08 0.24 0.07 0.18 8 1 0.10 -0.07 0.09 -0.23 0.17 -0.20 0.22 -0.20 0.21 9 1 -0.37 -0.20 -0.19 -0.47 -0.27 -0.25 0.19 0.05 0.11 10 6 0.05 -0.06 0.04 -0.08 -0.03 -0.06 0.04 -0.02 0.02 11 6 0.03 -0.04 0.05 -0.05 -0.07 -0.02 -0.05 -0.04 -0.02 12 1 0.55 0.17 0.33 -0.02 0.00 -0.03 -0.33 -0.16 -0.17 13 1 0.00 0.00 0.00 -0.05 -0.12 0.00 -0.15 -0.43 0.04 14 1 0.10 0.18 -0.04 -0.13 -0.20 0.05 -0.15 -0.35 0.07 15 8 0.00 -0.02 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.22 -0.16 -0.08 -0.09 -0.11 -0.05 -0.21 -0.17 -0.15 19 1 -0.03 0.01 0.04 -0.44 0.27 -0.15 0.10 -0.12 0.14 37 38 39 A A A Frequencies -- 1439.6167 1478.5143 1510.1142 Red. masses -- 3.8347 1.5537 1.9872 Frc consts -- 4.6824 2.0011 2.6700 IR Inten -- 15.1794 6.5904 14.4950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.08 0.04 -0.04 0.04 -0.04 -0.08 0.00 2 6 0.12 0.05 0.07 0.05 0.07 0.02 0.14 0.06 0.08 3 6 0.08 -0.23 0.11 -0.08 -0.05 -0.04 -0.07 0.03 -0.05 4 6 -0.04 0.27 -0.12 0.09 0.03 0.06 -0.05 -0.08 -0.01 5 6 0.15 0.05 0.09 -0.04 0.04 -0.04 0.13 0.06 0.07 6 6 -0.07 -0.07 -0.02 -0.04 -0.08 0.00 -0.05 0.05 -0.05 7 1 -0.40 -0.08 -0.23 0.22 0.13 0.20 0.15 0.04 0.08 8 1 -0.04 -0.06 -0.01 -0.20 0.23 -0.21 -0.20 0.08 -0.16 9 1 0.04 0.00 0.03 -0.23 -0.04 -0.13 -0.46 -0.20 -0.24 10 6 -0.03 0.04 -0.03 -0.02 0.02 -0.02 0.00 -0.01 0.01 11 6 -0.01 -0.07 0.02 0.00 0.02 -0.01 -0.01 0.01 0.00 12 1 -0.05 -0.03 -0.03 0.15 0.13 0.05 -0.44 -0.18 -0.23 13 1 -0.11 -0.22 -0.01 0.07 0.35 -0.07 -0.15 -0.27 -0.01 14 1 -0.07 -0.24 0.07 -0.13 -0.40 0.11 0.06 0.19 -0.07 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.44 -0.31 -0.24 -0.24 -0.14 -0.19 0.19 0.12 0.12 19 1 -0.08 0.12 -0.13 0.22 -0.28 0.20 0.07 -0.08 0.03 40 41 42 A A A Frequencies -- 1560.3564 1567.0779 1597.3247 Red. masses -- 1.6958 5.3538 2.2349 Frc consts -- 2.4327 7.7463 3.3596 IR Inten -- 27.0044 14.5532 1.0217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.21 0.24 -0.21 -0.05 -0.01 -0.03 2 6 -0.01 0.00 0.00 0.12 -0.13 0.12 0.03 0.00 0.02 3 6 0.12 -0.04 0.07 0.06 0.17 -0.02 0.05 0.03 0.02 4 6 -0.04 0.02 -0.04 0.05 -0.12 0.08 -0.13 -0.15 -0.03 5 6 -0.01 -0.03 0.00 0.06 0.17 -0.02 -0.02 -0.03 0.00 6 6 0.03 0.05 0.01 -0.05 -0.32 0.07 0.05 0.08 0.01 7 1 0.42 0.30 0.37 0.23 0.08 0.11 0.03 0.01 -0.01 8 1 0.03 -0.06 0.03 0.32 -0.33 0.31 0.04 -0.11 0.06 9 1 0.06 0.03 0.03 0.04 -0.19 0.08 -0.02 -0.03 -0.01 10 6 -0.13 0.04 -0.11 -0.07 -0.03 -0.02 -0.03 -0.01 -0.01 11 6 0.00 -0.02 0.00 -0.03 0.01 -0.02 0.14 0.18 0.03 12 1 0.03 -0.03 0.02 -0.03 0.15 -0.07 -0.03 -0.05 0.00 13 1 -0.01 -0.13 0.03 0.12 0.34 -0.03 0.00 -0.15 0.05 14 1 0.05 0.23 -0.04 -0.01 -0.04 -0.03 -0.03 -0.61 0.23 15 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.09 0.04 0.07 0.10 0.06 0.05 -0.48 -0.17 -0.38 19 1 0.21 -0.51 0.36 -0.03 -0.07 0.00 -0.05 0.03 -0.05 43 44 45 A A A Frequencies -- 1683.3802 3168.1266 3188.5262 Red. masses -- 5.2738 1.0570 1.0854 Frc consts -- 8.8052 6.2509 6.5017 IR Inten -- 25.7628 1.8741 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 0.15 0.00 0.00 0.00 0.03 0.04 0.01 2 6 -0.24 -0.03 -0.15 0.00 0.00 0.00 0.01 -0.03 0.01 3 6 0.13 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.24 0.18 0.10 0.00 0.00 0.00 0.01 -0.04 0.02 6 6 -0.18 -0.20 -0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 7 1 0.06 0.05 0.04 -0.10 0.71 -0.27 0.00 0.03 -0.01 8 1 -0.10 0.33 -0.16 0.01 0.02 0.00 -0.35 -0.42 -0.10 9 1 0.26 0.20 0.11 0.01 -0.06 0.03 -0.08 0.38 -0.16 10 6 -0.04 0.00 -0.03 0.04 -0.02 0.05 0.00 0.00 0.00 11 6 0.04 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.34 -0.03 -0.21 0.00 0.00 0.00 -0.09 0.48 -0.22 13 1 -0.06 0.35 -0.15 0.00 0.00 0.00 0.37 -0.06 0.27 14 1 0.03 -0.09 0.04 0.01 0.00 0.02 -0.02 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.08 0.00 0.02 -0.01 0.01 -0.06 0.04 19 1 -0.03 -0.04 0.03 -0.32 -0.47 -0.29 -0.02 -0.03 -0.02 46 47 48 A A A Frequencies -- 3193.8259 3202.7559 3206.1748 Red. masses -- 1.0873 1.0644 1.0937 Frc consts -- 6.5348 6.4330 6.6239 IR Inten -- 1.4838 2.0099 24.2994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.04 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.02 0.00 0.01 0.00 0.00 -0.03 0.01 6 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 0.02 7 1 0.00 -0.02 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 8 1 0.28 0.34 0.08 0.01 0.01 0.00 0.31 0.37 0.09 9 1 0.09 -0.48 0.20 -0.03 0.14 -0.06 -0.12 0.59 -0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.02 0.06 -0.01 0.00 -0.01 0.00 12 1 -0.11 0.60 -0.27 0.02 -0.08 0.04 -0.06 0.33 -0.15 13 1 0.16 -0.03 0.12 -0.15 0.02 -0.11 -0.33 0.05 -0.24 14 1 -0.06 0.00 -0.06 -0.31 0.00 -0.33 0.06 0.00 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.13 0.09 0.10 -0.70 0.46 -0.02 0.12 -0.08 19 1 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 49 50 51 A A A Frequencies -- 3216.6451 3249.6426 3306.4174 Red. masses -- 1.0975 1.1153 1.1122 Frc consts -- 6.6902 6.9390 7.1638 IR Inten -- 19.8387 2.9566 1.7522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.09 0.58 -0.23 0.00 0.01 0.00 8 1 0.32 0.38 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.26 -0.11 0.00 0.02 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.09 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.07 12 1 0.05 -0.31 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.59 -0.09 0.42 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.61 0.02 0.64 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 0.03 0.00 0.02 -0.01 0.04 -0.38 0.24 19 1 -0.01 -0.01 -0.01 0.40 0.55 0.36 0.01 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1092.494472300.233092641.62686 X 0.99952 0.01397 0.02750 Y -0.01273 0.99891 -0.04499 Z -0.02810 0.04462 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) 0.07928 0.03765 0.03279 Rotational constants (GHZ): 1.65195 0.78459 0.68319 1 imaginary frequencies ignored. Zero-point vibrational energy 373675.7 (Joules/Mol) 89.31063 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.02 114.48 185.50 301.70 333.08 (Kelvin) 422.61 538.20 557.78 611.74 687.75 693.72 728.15 757.70 858.45 1010.80 1097.53 1099.80 1113.66 1203.07 1256.13 1268.90 1324.33 1379.78 1398.53 1421.69 1439.82 1445.18 1470.46 1525.60 1710.30 1731.61 1756.08 1858.23 1895.42 1974.95 2071.28 2127.25 2172.71 2245.00 2254.67 2298.19 2422.01 4558.22 4587.57 4595.20 4608.05 4612.96 4628.03 4675.50 4757.19 Zero-point correction= 0.142326 (Hartree/Particle) Thermal correction to Energy= 0.151885 Thermal correction to Enthalpy= 0.152829 Thermal correction to Gibbs Free Energy= 0.106949 Sum of electronic and zero-point Energies= -858.056422 Sum of electronic and thermal Energies= -858.046862 Sum of electronic and thermal Enthalpies= -858.045918 Sum of electronic and thermal Free Energies= -858.091798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.309 36.802 96.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.274 Vibrational 93.532 30.840 25.024 Vibration 1 0.598 1.969 4.187 Vibration 2 0.600 1.963 3.902 Vibration 3 0.611 1.924 2.962 Vibration 4 0.642 1.826 2.046 Vibration 5 0.653 1.793 1.867 Vibration 6 0.689 1.685 1.452 Vibration 7 0.745 1.525 1.063 Vibration 8 0.756 1.497 1.009 Vibration 9 0.787 1.415 0.875 Vibration 10 0.835 1.299 0.715 Vibration 11 0.838 1.290 0.704 Vibration 12 0.861 1.237 0.643 Vibration 13 0.882 1.191 0.595 Vibration 14 0.954 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.641335D-49 -49.192915 -113.270873 Total V=0 0.187135D+17 16.272154 37.468020 Vib (Bot) 0.812256D-63 -63.090307 -145.270800 Vib (Bot) 1 0.299731D+01 0.476732 1.097717 Vib (Bot) 2 0.258847D+01 0.413043 0.951068 Vib (Bot) 3 0.158165D+01 0.199109 0.458466 Vib (Bot) 4 0.947312D+00 -0.023507 -0.054127 Vib (Bot) 5 0.850213D+00 -0.070472 -0.162268 Vib (Bot) 6 0.649724D+00 -0.187271 -0.431207 Vib (Bot) 7 0.485347D+00 -0.313948 -0.722892 Vib (Bot) 8 0.463862D+00 -0.333611 -0.768168 Vib (Bot) 9 0.411331D+00 -0.385808 -0.888357 Vib (Bot) 10 0.350475D+00 -0.455343 -1.048466 Vib (Bot) 11 0.346223D+00 -0.460644 -1.060671 Vib (Bot) 12 0.322992D+00 -0.490808 -1.130127 Vib (Bot) 13 0.304636D+00 -0.516219 -1.188638 Vib (Bot) 14 0.251125D+00 -0.600110 -1.381803 Vib (V=0) 0.237008D+03 2.374762 5.468092 Vib (V=0) 1 0.353873D+01 0.548848 1.263768 Vib (V=0) 2 0.313632D+01 0.496420 1.143050 Vib (V=0) 3 0.215880D+01 0.334211 0.769550 Vib (V=0) 4 0.157117D+01 0.196222 0.451819 Vib (V=0) 5 0.148634D+01 0.172118 0.396315 Vib (V=0) 6 0.131984D+01 0.120522 0.277512 Vib (V=0) 7 0.119682D+01 0.078030 0.179670 Vib (V=0) 8 0.118203D+01 0.072629 0.167235 Vib (V=0) 9 0.114745D+01 0.059734 0.137543 Vib (V=0) 10 0.111060D+01 0.045558 0.104901 Vib (V=0) 11 0.110817D+01 0.044606 0.102710 Vib (V=0) 12 0.109525D+01 0.039514 0.090984 Vib (V=0) 13 0.108549D+01 0.035627 0.082035 Vib (V=0) 14 0.105952D+01 0.025110 0.057817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.922312D+06 5.964878 13.734638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009318 0.000008461 -0.000003778 2 6 0.000011574 0.000003452 0.000003442 3 6 -0.000005067 -0.000002956 -0.000030647 4 6 -0.000020567 0.000012332 0.000029459 5 6 0.000006204 0.000002311 0.000006496 6 6 0.000000834 -0.000009015 -0.000003858 7 1 -0.000010280 -0.000000759 0.000010443 8 1 0.000000448 0.000000114 -0.000001985 9 1 0.000001181 -0.000000142 -0.000001538 10 6 0.000011505 -0.000026622 0.000032640 11 6 0.000022360 0.000000881 -0.000038212 12 1 -0.000003374 0.000001974 0.000003767 13 1 0.000000052 -0.000000110 -0.000000236 14 1 -0.000004606 0.000001114 -0.000007391 15 8 0.000012984 0.000076968 -0.000005345 16 8 -0.000014288 -0.000010356 -0.000026964 17 16 0.000010642 -0.000062971 0.000036688 18 1 -0.000018659 0.000002913 0.000009757 19 1 0.000008374 0.000002410 -0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076968 RMS 0.000018919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072324 RMS 0.000013874 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01479 0.00830 0.00999 0.01296 0.01408 Eigenvalues --- 0.01604 0.01853 0.02039 0.02110 0.02273 Eigenvalues --- 0.02385 0.02607 0.02800 0.02818 0.03598 Eigenvalues --- 0.05321 0.08589 0.10080 0.11051 0.11351 Eigenvalues --- 0.11625 0.11921 0.12550 0.12749 0.14033 Eigenvalues --- 0.17298 0.18770 0.19107 0.20024 0.23485 Eigenvalues --- 0.23763 0.32421 0.34127 0.35420 0.36108 Eigenvalues --- 0.36125 0.36257 0.36377 0.36575 0.36606 Eigenvalues --- 0.36785 0.38304 0.39297 0.44574 0.47350 Eigenvalues --- 0.51242 0.51438 0.52825 0.55629 0.60836 Eigenvalues --- 0.90913 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 0.67677 -0.35497 0.31410 0.28055 -0.24313 R18 D17 D15 R7 R19 1 0.19875 0.12688 0.11732 -0.10830 -0.10011 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038803 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58734 0.00001 0.00000 0.00005 0.00005 2.58739 R2 2.69858 -0.00001 0.00000 -0.00007 -0.00007 2.69852 R3 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R4 2.70363 0.00000 0.00000 -0.00007 -0.00007 2.70356 R5 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R6 2.75721 0.00003 0.00000 -0.00005 -0.00005 2.75716 R7 2.65067 0.00003 0.00000 0.00014 0.00014 2.65081 R8 2.72247 0.00000 0.00000 -0.00003 -0.00003 2.72243 R9 2.60609 0.00001 0.00000 0.00008 0.00008 2.60617 R10 2.57750 0.00000 0.00000 0.00003 0.00003 2.57753 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R13 2.05403 0.00000 0.00000 0.00001 0.00001 2.05403 R14 2.04997 0.00000 0.00000 0.00001 0.00001 2.04997 R15 2.03992 -0.00001 0.00000 -0.00003 -0.00003 2.03989 R16 4.42842 0.00001 0.00000 -0.00036 -0.00036 4.42807 R17 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R18 4.30273 -0.00001 0.00000 -0.00114 -0.00114 4.30159 R19 2.85539 0.00007 0.00000 0.00025 0.00025 2.85564 R20 2.79711 0.00003 0.00000 0.00007 0.00007 2.79718 A1 2.11174 0.00000 0.00000 -0.00001 -0.00001 2.11173 A2 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A3 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A4 2.12132 0.00001 0.00000 0.00001 0.00001 2.12133 A5 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A6 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 A7 2.05132 -0.00001 0.00000 0.00001 0.00001 2.05133 A8 2.09425 -0.00003 0.00000 -0.00006 -0.00006 2.09419 A9 2.12040 0.00004 0.00000 0.00006 0.00006 2.12046 A10 2.07114 -0.00001 0.00000 -0.00001 -0.00001 2.07114 A11 2.11649 0.00004 0.00000 0.00006 0.00006 2.11655 A12 2.09114 -0.00003 0.00000 -0.00008 -0.00008 2.09106 A13 2.11826 0.00001 0.00000 0.00002 0.00002 2.11828 A14 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 A15 2.10625 0.00000 0.00000 -0.00003 -0.00003 2.10622 A16 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A17 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A18 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A19 2.05955 -0.00001 0.00000 -0.00008 -0.00008 2.05947 A20 2.11304 0.00001 0.00000 -0.00008 -0.00008 2.11297 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A22 2.15286 0.00001 0.00000 0.00004 0.00004 2.15290 A23 1.74830 0.00002 0.00000 0.00035 0.00035 1.74865 A24 2.09609 -0.00001 0.00000 -0.00015 -0.00015 2.09594 A25 2.02168 0.00000 0.00000 0.00001 0.00001 2.02169 A26 1.82845 0.00001 0.00000 0.00064 0.00064 1.82909 A27 2.02375 -0.00002 0.00000 -0.00017 -0.00017 2.02358 A28 2.00838 -0.00001 0.00000 0.00012 0.00012 2.00851 A29 2.03136 -0.00002 0.00000 -0.00009 -0.00009 2.03127 D1 0.03334 0.00000 0.00000 -0.00008 -0.00008 0.03326 D2 -3.11668 0.00000 0.00000 -0.00003 -0.00003 -3.11671 D3 -3.12124 0.00000 0.00000 -0.00010 -0.00010 -3.12134 D4 0.01192 0.00000 0.00000 -0.00004 -0.00004 0.01188 D5 0.00713 0.00000 0.00000 0.00013 0.00013 0.00726 D6 3.13192 0.00000 0.00000 0.00012 0.00012 3.13203 D7 -3.12154 0.00000 0.00000 0.00014 0.00014 -3.12140 D8 0.00324 0.00000 0.00000 0.00013 0.00013 0.00338 D9 -0.03760 0.00000 0.00000 -0.00015 -0.00015 -0.03775 D10 -2.98387 -0.00001 0.00000 -0.00021 -0.00021 -2.98408 D11 3.11226 0.00000 0.00000 -0.00021 -0.00021 3.11205 D12 0.16599 -0.00001 0.00000 -0.00027 -0.00027 0.16572 D13 0.00372 0.00000 0.00000 0.00033 0.00033 0.00406 D14 -3.03678 0.00000 0.00000 0.00064 0.00064 -3.03614 D15 2.94689 0.00000 0.00000 0.00038 0.00038 2.94727 D16 -0.09362 0.00001 0.00000 0.00069 0.00069 -0.09293 D17 -0.17297 -0.00001 0.00000 -0.00042 -0.00042 -0.17339 D18 -2.80434 -0.00001 0.00000 -0.00010 -0.00010 -2.80445 D19 -3.11134 -0.00002 0.00000 -0.00048 -0.00048 -3.11182 D20 0.54047 -0.00002 0.00000 -0.00016 -0.00016 0.54031 D21 0.03573 0.00000 0.00000 -0.00030 -0.00030 0.03543 D22 -3.12583 0.00000 0.00000 -0.00025 -0.00025 -3.12608 D23 3.07774 0.00000 0.00000 -0.00059 -0.00059 3.07715 D24 -0.08382 0.00000 0.00000 -0.00054 -0.00054 -0.08436 D25 -0.35909 -0.00001 0.00000 -0.00054 -0.00054 -0.35963 D26 0.97352 0.00000 0.00000 -0.00080 -0.00080 0.97272 D27 2.95932 0.00001 0.00000 0.00017 0.00017 2.95950 D28 2.88473 -0.00001 0.00000 -0.00023 -0.00023 2.88450 D29 -2.06585 0.00000 0.00000 -0.00049 -0.00049 -2.06634 D30 -0.08004 0.00002 0.00000 0.00048 0.00048 -0.07956 D31 -0.04162 0.00000 0.00000 0.00007 0.00007 -0.04156 D32 3.11694 0.00000 0.00000 0.00008 0.00008 3.11702 D33 3.12048 0.00000 0.00000 0.00001 0.00001 3.12050 D34 -0.00414 0.00000 0.00000 0.00002 0.00002 -0.00412 D35 -0.47486 0.00001 0.00000 0.00067 0.00067 -0.47419 D36 -2.65721 0.00001 0.00000 0.00043 0.00043 -2.65678 D37 1.50694 0.00000 0.00000 -0.00039 -0.00039 1.50655 D38 2.02943 0.00000 0.00000 -0.00032 -0.00032 2.02911 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-6.207556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,6) 1.428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4307 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4591 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4407 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3791 -DE/DX = 0.0 ! ! R10 R(5,6) 1.364 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0859 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0848 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 2.3434 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0857 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2769 -DE/DX = 0.0 ! ! R19 R(15,17) 1.511 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4802 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9939 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.7765 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.2255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5426 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2521 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.2036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5322 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.9915 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.4897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6677 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.2657 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.8134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.3672 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.9436 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.6793 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8279 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.6159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.549 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.0036 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.0684 -DE/DX = 0.0 ! ! A21 A(7,10,19) 114.6858 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3497 -DE/DX = 0.0 ! ! A23 A(4,11,15) 100.1701 -DE/DX = 0.0 ! ! A24 A(4,11,18) 120.0971 -DE/DX = 0.0 ! ! A25 A(14,11,18) 115.8336 -DE/DX = 0.0 ! ! A26 A(15,11,18) 104.7623 -DE/DX = 0.0 ! ! A27 A(11,15,17) 115.9522 -DE/DX = 0.0 ! ! A28 A(14,15,17) 115.0719 -DE/DX = 0.0 ! ! A29 A(15,17,16) 116.3886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9105 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.5728 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8338 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.6829 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4087 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4456 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.8511 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1858 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.1546 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -170.9633 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.3192 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.5105 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2134 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.9949 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 168.8444 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.3639 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -9.9103 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.677 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -178.2664 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 30.9669 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.0473 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.0969 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 176.3418 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -4.8024 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -20.5743 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 55.7785 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 169.5566 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2828 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -118.3644 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -4.5862 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -2.3848 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.5874 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 178.7905 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2373 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -27.2077 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) -152.2467 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 86.3413 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) 116.2778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|24 -Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,2.9193462286,1.3798571654,0.00 60689092|C,4.0171880066,1.161600268,0.7945522983|C,4.915861039,2.22111 12867,1.136201933|C,4.6480927447,3.5404019575,0.5735184477|C,3.5022632 887,3.7065376603,-0.2837996571|C,2.6515098087,2.6717517295,-0.54031961 18|H,6.277777558,0.9227412608,2.1560349259|H,2.2453115509,0.5580806701 ,-0.219953861|H,4.2219569525,0.1687882022,1.184941223|C,6.1265017385,1 .9324438138,1.7831243893|C,5.5290617928,4.5864745011,0.7509781045|H,3. 3224016179,4.6905344685,-0.7084581086|H,1.7791391963,2.8176403383,-1.1 702531622|H,6.2652797159,4.6149742094,1.5399319641|O,7.4874047296,3.62 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File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 15:45:13 2018.