Entering Link 1 = C:\G09W\l1.exe PID= 2044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Oct-2011 ****************************************** %chk=C:\Documents and Settings\Administrator\My Documents\SAIFFUL KAMALUDDIN\MSA OPTIMIZATION\MSASKM.chk ------------------------------------- # opt b3lyp/lanl2dz direct optcyc=100 ------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- MSAoptSKM --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2624 0.73431 -0.83283 C -1.43083 1.88413 0.17769 C -0.04382 2.39553 0.60928 C 0.11313 1.0159 1.27529 O 0.96847 0.84912 2.18312 O -2.13669 0.54053 -1.71693 O -0.11249 -0.11316 -0.76652 O -0.71309 -0.07567 0.8621 H 0.10121 -0.432 -1.64644 H -0.23649 -0.90052 0.98069 S -2.34311 3.21137 -0.58032 H -1.69137 3.64509 -1.63067 H -1.96317 1.52987 1.03561 H -0.60376 3.29578 0.75395 H 0.44122 2.79177 1.47682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.2584 estimate D2E/DX2 ! ! R3 R(1,7) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,11) 1.78 estimate D2E/DX2 ! ! R6 R(2,13) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,14) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.2584 estimate D2E/DX2 ! ! R11 R(4,8) 1.43 estimate D2E/DX2 ! ! R12 R(7,9) 0.96 estimate D2E/DX2 ! ! R13 R(7,10) 1.9204 estimate D2E/DX2 ! ! R14 R(8,10) 0.96 estimate D2E/DX2 ! ! R15 R(8,13) 2.0422 estimate D2E/DX2 ! ! R16 R(11,12) 1.31 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(11,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.1523 estimate D2E/DX2 ! ! A11 A(2,3,14) 81.1393 estimate D2E/DX2 ! ! A12 A(2,3,15) 139.3292 estimate D2E/DX2 ! ! A13 A(4,3,14) 138.4689 estimate D2E/DX2 ! ! A14 A(4,3,15) 86.2677 estimate D2E/DX2 ! ! A15 A(14,3,15) 79.3986 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A19 A(1,7,9) 109.4712 estimate D2E/DX2 ! ! A20 A(4,8,10) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -150.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -30.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 90.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 30.0 estimate D2E/DX2 ! ! D5 D(7,1,2,11) 150.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,7,9) -150.0 estimate D2E/DX2 ! ! D8 D(6,1,7,9) 30.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -66.933 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 152.3907 estimate D2E/DX2 ! ! D11 D(1,2,3,15) -145.4577 estimate D2E/DX2 ! ! D12 D(11,2,3,4) 173.067 estimate D2E/DX2 ! ! D13 D(11,2,3,14) 32.3907 estimate D2E/DX2 ! ! D14 D(11,2,3,15) 94.5423 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 53.067 estimate D2E/DX2 ! ! D16 D(13,2,3,14) -87.6093 estimate D2E/DX2 ! ! D17 D(13,2,3,15) -25.4577 estimate D2E/DX2 ! ! D18 D(1,2,11,12) -60.0 estimate D2E/DX2 ! ! D19 D(3,2,11,12) 60.0 estimate D2E/DX2 ! ! D20 D(13,2,11,12) -180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -160.3342 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 19.6658 estimate D2E/DX2 ! ! D23 D(14,3,4,5) -89.5367 estimate D2E/DX2 ! ! D24 D(14,3,4,8) 90.4633 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -20.1291 estimate D2E/DX2 ! ! D26 D(15,3,4,8) 159.8709 estimate D2E/DX2 ! ! D27 D(3,4,8,10) 150.0 estimate D2E/DX2 ! ! D28 D(5,4,8,10) -30.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262403 0.734315 -0.832830 2 6 0 -1.430831 1.884129 0.177694 3 6 0 -0.043819 2.395534 0.609275 4 6 0 0.113134 1.015898 1.275285 5 8 0 0.968468 0.849118 2.183117 6 8 0 -2.136695 0.540528 -1.716930 7 8 0 -0.112494 -0.113158 -0.766516 8 8 0 -0.713094 -0.075671 0.862097 9 1 0 0.101214 -0.431997 -1.646442 10 1 0 -0.236490 -0.900525 0.980689 11 16 0 -2.343110 3.211366 -0.580324 12 1 0 -1.691372 3.645089 -1.630668 13 1 0 -1.963166 1.529866 1.035608 14 1 0 -0.603757 3.295777 0.753951 15 1 0 0.441215 2.791769 1.476823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.532893 2.083833 1.540000 0.000000 5 O 3.753120 3.293874 2.427572 1.258400 0.000000 6 O 1.258400 2.427572 3.637638 3.773733 4.994761 7 O 1.430000 2.572683 2.862001 2.344062 3.285542 8 O 1.957190 2.196444 2.572683 1.430000 2.329803 9 H 1.970203 3.322510 3.619976 3.260833 4.130243 10 H 2.648405 3.134573 3.322510 1.970203 2.441108 11 S 2.714308 1.780000 2.714308 3.781071 4.917659 12 H 3.048470 2.537525 3.048470 4.314332 5.425603 13 H 2.148263 1.070000 2.148263 2.152355 3.220974 14 H 3.084279 1.734610 1.070000 2.446134 3.240455 15 H 3.531280 2.452775 1.070000 1.817134 2.133247 6 7 8 9 10 6 O 0.000000 7 O 2.329803 0.000000 8 O 3.009604 1.736233 0.000000 9 H 2.441108 0.960000 2.661359 0.000000 10 H 3.600633 1.920428 0.960000 2.689866 0.000000 11 S 2.909958 4.007839 3.942351 4.515021 4.876705 12 H 3.137523 4.167018 4.584207 4.453790 5.440448 13 H 2.930080 3.061399 2.042188 3.912028 2.981816 14 H 4.005814 3.764837 3.374953 4.489451 4.218441 15 H 4.681214 3.711841 3.151592 4.501451 3.786617 11 12 13 14 15 11 S 0.000000 12 H 1.310000 0.000000 13 H 2.362844 3.414245 0.000000 14 H 2.193801 2.644113 2.246277 0.000000 15 H 3.487174 3.864270 2.751021 1.366944 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344164 1.077283 0.077908 2 6 0 -0.522014 -0.408016 -0.287954 3 6 0 0.337817 -1.274482 0.650943 4 6 0 1.538167 -0.612618 -0.050981 5 8 0 2.673528 -1.152849 0.000739 6 8 0 -1.286057 1.889565 -0.113415 7 8 0 0.891317 1.533442 0.635050 8 8 0 1.362593 0.615869 -0.761539 9 1 0 0.724565 2.280362 1.214623 10 1 0 2.177363 1.122625 -0.730731 11 16 0 -2.234210 -0.861590 -0.111728 12 1 0 -2.611606 -0.668990 1.127860 13 1 0 -0.213759 -0.565330 -1.300442 14 1 0 -0.428942 -1.986109 0.426070 15 1 0 0.909853 -2.178337 0.624090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2005815 1.2070442 0.8533669 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1315933114 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1588 LenP2D= 8305. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=10230303. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.550275078 A.U. after 18 cycles Convg = 0.8966D-08 -V/T = 2.0159 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19724 -19.18306 -19.17734 -19.14538 -10.38164 Alpha occ. eigenvalues -- -10.38020 -10.31713 -10.21053 -1.16810 -1.10305 Alpha occ. eigenvalues -- -1.05440 -1.02226 -0.92896 -0.80219 -0.74457 Alpha occ. eigenvalues -- -0.66377 -0.64997 -0.57112 -0.56428 -0.54072 Alpha occ. eigenvalues -- -0.51562 -0.50921 -0.45900 -0.44797 -0.43813 Alpha occ. eigenvalues -- -0.40063 -0.38653 -0.36238 -0.34496 -0.31443 Alpha occ. eigenvalues -- -0.30038 -0.27201 -0.26608 -0.23109 Alpha virt. eigenvalues -- -0.10366 -0.04527 -0.02689 0.02060 0.03870 Alpha virt. eigenvalues -- 0.07172 0.08784 0.11946 0.12104 0.13884 Alpha virt. eigenvalues -- 0.17746 0.19785 0.23259 0.25522 0.26414 Alpha virt. eigenvalues -- 0.29018 0.30163 0.32316 0.34012 0.36068 Alpha virt. eigenvalues -- 0.36671 0.38430 0.39964 0.41219 0.45375 Alpha virt. eigenvalues -- 0.46000 0.48586 0.51021 0.52281 0.55082 Alpha virt. eigenvalues -- 0.59683 0.63423 0.66904 0.70396 0.71566 Alpha virt. eigenvalues -- 0.75646 0.78937 0.81048 0.84068 0.85275 Alpha virt. eigenvalues -- 0.87586 0.90956 0.92897 0.94551 0.98313 Alpha virt. eigenvalues -- 1.01671 1.06236 1.12183 1.15063 1.19801 Alpha virt. eigenvalues -- 1.31336 1.38613 1.48756 1.75882 1.82550 Alpha virt. eigenvalues -- 1.83932 2.00413 12.02171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086210 -0.034614 -0.045019 -0.046148 -0.003624 0.668954 2 C -0.034614 6.374813 0.139047 -0.131524 0.003320 -0.054210 3 C -0.045019 0.139047 6.180405 0.194530 -0.106914 0.000941 4 C -0.046148 -0.131524 0.194530 4.994889 0.668272 -0.001143 5 O -0.003624 0.003320 -0.106914 0.668272 7.788736 -0.000001 6 O 0.668954 -0.054210 0.000941 -0.001143 -0.000001 7.709571 7 O 0.291020 -0.103222 0.016204 -0.017852 -0.002696 -0.081139 8 O -0.131510 -0.067558 -0.068897 0.197722 -0.081334 -0.003745 9 H -0.041522 0.001748 -0.000104 -0.000203 -0.000029 -0.000668 10 H 0.002863 0.005047 0.001138 -0.034195 -0.002529 -0.000155 11 S -0.082751 0.237027 -0.134669 0.003595 -0.000332 -0.019999 12 H -0.002165 -0.036854 0.008519 -0.000341 0.000000 -0.000077 13 H -0.059359 0.288676 -0.097252 0.000336 0.000026 -0.000661 14 H 0.012547 -0.007194 0.188471 -0.029088 0.003751 0.000086 15 H 0.000159 -0.037639 0.248714 -0.004517 -0.004019 -0.000059 7 8 9 10 11 12 1 C 0.291020 -0.131510 -0.041522 0.002863 -0.082751 -0.002165 2 C -0.103222 -0.067558 0.001748 0.005047 0.237027 -0.036854 3 C 0.016204 -0.068897 -0.000104 0.001138 -0.134669 0.008519 4 C -0.017852 0.197722 -0.000203 -0.034195 0.003595 -0.000341 5 O -0.002696 -0.081334 -0.000029 -0.002529 -0.000332 0.000000 6 O -0.081139 -0.003745 -0.000668 -0.000155 -0.019999 -0.000077 7 O 8.562428 -0.381782 0.222130 -0.001848 0.002187 0.000056 8 O -0.381782 8.662229 0.033622 0.286925 0.003828 -0.000012 9 H 0.222130 0.033622 0.433718 -0.000383 -0.000031 0.000000 10 H -0.001848 0.286925 -0.000383 0.310914 -0.000098 0.000000 11 S 0.002187 0.003828 -0.000031 -0.000098 5.677759 0.271009 12 H 0.000056 -0.000012 0.000000 0.000000 0.271009 0.647085 13 H 0.004412 0.011258 -0.000379 -0.000438 -0.060151 0.002301 14 H 0.000292 0.002964 0.000026 -0.000038 0.012622 -0.004141 15 H 0.000270 0.001240 0.000018 0.000056 0.007023 0.000001 13 14 15 1 C -0.059359 0.012547 0.000159 2 C 0.288676 -0.007194 -0.037639 3 C -0.097252 0.188471 0.248714 4 C 0.000336 -0.029088 -0.004517 5 O 0.000026 0.003751 -0.004019 6 O -0.000661 0.000086 -0.000059 7 O 0.004412 0.000292 0.000270 8 O 0.011258 0.002964 0.001240 9 H -0.000379 0.000026 0.000018 10 H -0.000438 -0.000038 0.000056 11 S -0.060151 0.012622 0.007023 12 H 0.002301 -0.004141 0.000001 13 H 0.558255 -0.004820 0.001424 14 H -0.004820 0.515658 0.019408 15 H 0.001424 0.019408 0.429067 Mulliken atomic charges: 1 1 C 0.384958 2 C -0.576864 3 C -0.525113 4 C 0.205668 5 O -0.262626 6 O -0.217695 7 O -0.510460 8 O -0.464950 9 H 0.352059 10 H 0.432741 11 S 0.082980 12 H 0.114620 13 H 0.356371 14 H 0.289456 15 H 0.338855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.384958 2 C -0.220493 3 C 0.103198 4 C 0.205668 5 O -0.262626 6 O -0.217695 7 O -0.158400 8 O -0.032209 11 S 0.197600 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1102.4712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4733 Y= -0.6045 Z= 0.4552 Tot= 0.8926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5478 YY= -55.4517 ZZ= -60.0220 XY= 11.7129 XZ= -5.8840 YZ= 2.4163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5407 YY= 6.5555 ZZ= 1.9852 XY= 11.7129 XZ= -5.8840 YZ= 2.4163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7988 YYY= 1.6592 ZZZ= -6.2260 XYY= 16.6392 XXY= 21.6751 XXZ= 9.6096 XZZ= -1.3506 YZZ= 10.1371 YYZ= 9.2215 XYZ= 1.1014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.6136 YYYY= -488.2239 ZZZZ= -140.7656 XXXY= 87.5022 XXXZ= -51.6225 YYYX= 30.0973 YYYZ= 13.0062 ZZZX= -4.8693 ZZZY= 17.4930 XXYY= -270.0064 XXZZ= -173.1167 YYZZ= -99.0597 XXYZ= -13.4381 YYXZ= -2.1244 ZZXY= 7.3083 N-N= 4.671315933114D+02 E-N=-2.025359105130D+03 KE= 4.592689433991D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1588 LenP2D= 8305. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.027033105 -0.024979739 -0.053662213 2 6 -0.005755235 0.004605499 -0.048789898 3 6 0.022890019 -0.093922573 -0.008653461 4 6 0.048955698 -0.000934315 0.049548958 5 8 -0.000621743 -0.012620618 -0.006976572 6 8 0.026491225 0.002648455 0.022667542 7 8 0.043337399 0.009706177 -0.163983413 8 8 -0.048106226 0.036093141 0.214176912 9 1 0.009111810 -0.002012420 -0.039809236 10 1 0.007664473 -0.014755198 0.007845556 11 16 -0.080860754 0.039084386 0.016988066 12 1 0.028962138 -0.001695400 -0.025191017 13 1 -0.029437022 0.000913318 0.001604994 14 1 -0.011614944 0.038025436 0.009630298 15 1 0.016016266 0.019843850 0.024603482 ------------------------------------------------------------------- Cartesian Forces: Max 0.214176912 RMS 0.050851545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.172604190 RMS 0.053292750 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00378 0.00422 0.00635 0.00649 Eigenvalues --- 0.01255 0.01295 0.02550 0.03809 0.04582 Eigenvalues --- 0.04866 0.05293 0.06178 0.07301 0.07917 Eigenvalues --- 0.09529 0.15875 0.16000 0.16000 0.16063 Eigenvalues --- 0.19604 0.21637 0.24504 0.25000 0.25000 Eigenvalues --- 0.27758 0.28082 0.28429 0.28519 0.28975 Eigenvalues --- 0.37202 0.37230 0.37230 0.40829 0.40913 Eigenvalues --- 0.55047 0.55473 0.80209 0.80209 RFO step: Lambda=-3.73561386D-01 EMin= 2.36824117D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.10125434 RMS(Int)= 0.00651379 Iteration 2 RMS(Cart)= 0.00957332 RMS(Int)= 0.00147317 Iteration 3 RMS(Cart)= 0.00013291 RMS(Int)= 0.00146931 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00146931 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.11925 0.00000 0.08485 0.08405 2.99423 R2 2.37803 -0.03474 0.00000 -0.01382 -0.01382 2.36421 R3 2.70231 0.06843 0.00000 0.04076 0.04104 2.74335 R4 2.91018 0.09773 0.00000 0.06987 0.06922 2.97940 R5 3.36371 0.05797 0.00000 0.04165 0.04165 3.40536 R6 2.02201 0.01756 0.00000 0.01118 0.01109 2.03310 R7 2.91018 -0.00934 0.00000 -0.00503 -0.00713 2.90304 R8 2.02201 0.03937 0.00000 0.02470 0.02470 2.04670 R9 2.02201 0.03456 0.00000 0.02168 0.02168 2.04368 R10 2.37803 -0.00378 0.00000 -0.00151 -0.00151 2.37653 R11 2.70231 -0.06749 0.00000 -0.03989 -0.04010 2.66220 R12 1.81414 0.03918 0.00000 0.01975 0.01975 1.83388 R13 3.62908 0.17260 0.00000 0.19012 0.19202 3.82111 R14 1.81414 -0.05722 0.00000 -0.02867 -0.02905 1.78509 R15 3.85918 -0.01723 0.00000 -0.02206 -0.02108 3.83810 R16 2.47554 0.03405 0.00000 0.02401 0.02401 2.49956 A1 2.09440 -0.04633 0.00000 -0.03501 -0.03397 2.06042 A2 2.09440 0.10205 0.00000 0.07706 0.07491 2.16931 A3 2.09440 -0.05572 0.00000 -0.04205 -0.04101 2.05339 A4 1.91063 0.00853 0.00000 0.00858 0.00742 1.91805 A5 1.91063 -0.02014 0.00000 -0.01919 -0.01752 1.89311 A6 1.91063 0.01364 0.00000 0.01520 0.01386 1.92449 A7 1.91063 0.00858 0.00000 0.00614 0.00616 1.91680 A8 1.91063 0.00785 0.00000 0.01027 0.01054 1.92118 A9 1.91063 -0.01845 0.00000 -0.02101 -0.02084 1.88979 A10 1.48619 0.09315 0.00000 0.08503 0.08107 1.56726 A11 1.41615 0.00494 0.00000 0.01475 0.01737 1.43352 A12 2.43175 0.07657 0.00000 0.07625 0.07605 2.50780 A13 2.41674 0.01114 0.00000 0.00684 0.00376 2.42050 A14 1.50566 -0.05688 0.00000 -0.05225 -0.05085 1.45481 A15 1.38577 0.01913 0.00000 0.00960 0.00911 1.39487 A16 2.09440 0.04987 0.00000 0.03586 0.03810 2.13250 A17 2.09440 -0.07196 0.00000 -0.05087 -0.05542 2.03898 A18 2.09440 0.02209 0.00000 0.01502 0.01727 2.11167 A19 1.91063 -0.01228 0.00000 -0.01077 -0.01077 1.89986 A20 1.91063 0.01646 0.00000 0.01436 0.01448 1.92511 A21 1.91063 -0.04393 0.00000 -0.03852 -0.03852 1.87211 D1 -2.61799 0.00790 0.00000 0.01020 0.01005 -2.60795 D2 -0.52360 0.01130 0.00000 0.01123 0.01133 -0.51227 D3 1.57080 -0.01528 0.00000 -0.01694 -0.01644 1.55436 D4 0.52360 -0.00286 0.00000 -0.00358 -0.00291 0.52069 D5 2.61799 0.00053 0.00000 -0.00255 -0.00163 2.61637 D6 -1.57080 -0.02605 0.00000 -0.03072 -0.02940 -1.60019 D7 -2.61799 0.01352 0.00000 0.01673 0.01630 -2.60169 D8 0.52360 0.00275 0.00000 0.00296 0.00339 0.52699 D9 -1.16820 -0.03123 0.00000 -0.03719 -0.03305 -1.20125 D10 2.65972 -0.00891 0.00000 -0.00996 -0.00991 2.64981 D11 -2.53872 -0.02955 0.00000 -0.03309 -0.03173 -2.57044 D12 3.02059 -0.01703 0.00000 -0.02271 -0.01989 3.00070 D13 0.56532 0.00528 0.00000 0.00452 0.00325 0.56857 D14 1.65007 -0.01536 0.00000 -0.01860 -0.01857 1.63150 D15 0.92619 -0.00449 0.00000 -0.00703 -0.00458 0.92161 D16 -1.52907 0.01783 0.00000 0.02020 0.01856 -1.51051 D17 -0.44432 -0.00282 0.00000 -0.00292 -0.00326 -0.44758 D18 -1.04720 -0.00224 0.00000 -0.00137 -0.00119 -1.04839 D19 1.04720 0.00113 0.00000 0.00115 0.00088 1.04807 D20 3.14159 0.00469 0.00000 0.00463 0.00472 -3.13687 D21 -2.79836 -0.10946 0.00000 -0.12321 -0.12257 -2.92093 D22 0.34323 -0.10309 0.00000 -0.11481 -0.11317 0.23006 D23 -1.56271 0.00710 0.00000 0.00101 -0.00034 -1.56305 D24 1.57888 0.01346 0.00000 0.00941 0.00906 1.58794 D25 -0.35132 -0.03804 0.00000 -0.05143 -0.05183 -0.40315 D26 2.79027 -0.03167 0.00000 -0.04304 -0.04243 2.74784 D27 2.61799 -0.13115 0.00000 -0.15837 -0.16038 2.45762 D28 -0.52360 -0.12479 0.00000 -0.14998 -0.15109 -0.67469 Item Value Threshold Converged? Maximum Force 0.172604 0.000450 NO RMS Force 0.053293 0.000300 NO Maximum Displacement 0.373139 0.001800 NO RMS Displacement 0.101204 0.001200 NO Predicted change in Energy=-1.663772D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267579 0.705817 -0.894679 2 6 0 -1.466466 1.864281 0.167854 3 6 0 -0.063133 2.381244 0.667020 4 6 0 0.167172 1.044016 1.387276 5 8 0 1.092543 0.884450 2.223813 6 8 0 -2.129783 0.575931 -1.791867 7 8 0 -0.140150 -0.208655 -0.906309 8 8 0 -0.704611 -0.012982 1.059553 9 1 0 0.043917 -0.467920 -1.823191 10 1 0 -0.229483 -0.828282 1.016381 11 16 0 -2.369554 3.211029 -0.618309 12 1 0 -1.641872 3.626923 -1.641572 13 1 0 -2.047247 1.509855 1.001263 14 1 0 -0.619712 3.298758 0.813397 15 1 0 0.462758 2.787572 1.520198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584478 0.000000 3 C 2.587788 1.576629 0.000000 4 C 2.716653 2.197407 1.536225 0.000000 5 O 3.914981 3.425720 2.449405 1.257603 0.000000 6 O 1.251085 2.437281 3.684605 3.949944 5.157931 7 O 1.451720 2.685145 3.031315 2.631380 3.537241 8 O 2.156995 2.213520 2.509561 1.408778 2.321777 9 H 1.989929 3.418286 3.785545 3.550809 4.393947 10 H 2.661438 3.082211 3.232767 1.949462 2.477720 11 S 2.750785 1.802041 2.767705 3.892723 5.047449 12 H 3.038224 2.532133 3.061654 4.372410 5.471689 13 H 2.202034 1.075869 2.192657 2.295575 3.426958 14 H 3.171845 1.786461 1.083069 2.456091 3.278715 15 H 3.627589 2.530455 1.081470 1.773422 2.124518 6 7 8 9 10 6 O 0.000000 7 O 2.314828 0.000000 8 O 3.241686 2.054633 0.000000 9 H 2.411551 0.970450 3.012886 0.000000 10 H 3.670042 2.022042 0.944629 2.875375 0.000000 11 S 2.894558 4.092362 3.997688 4.561935 4.854704 12 H 3.093412 4.184189 4.628547 4.431999 5.376654 13 H 2.946286 3.198300 2.031035 4.032630 2.961651 14 H 4.059741 3.935647 3.321961 4.645414 4.150415 15 H 4.752094 3.902411 3.068884 4.685287 3.715836 11 12 13 14 15 11 S 0.000000 12 H 1.322708 0.000000 13 H 2.370841 3.410408 0.000000 14 H 2.262615 2.679435 2.296372 0.000000 15 H 3.574146 3.889828 2.863909 1.390187 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451085 1.112370 -0.062202 2 6 0 0.512487 -0.427306 0.306849 3 6 0 -0.452093 -1.243882 -0.635780 4 6 0 -1.663345 -0.589874 0.046224 5 8 0 -2.835508 -1.014140 -0.119899 6 8 0 1.479145 1.802118 0.118222 7 8 0 -0.717337 1.775712 -0.611981 8 8 0 -1.405244 0.525909 0.866631 9 1 0 -0.424858 2.501339 -1.186171 10 1 0 -2.080568 1.177115 0.756208 11 16 0 2.207558 -0.999145 0.089859 12 1 0 2.528709 -0.803052 -1.178197 13 1 0 0.235638 -0.575171 1.335919 14 1 0 0.264969 -2.031465 -0.439376 15 1 0 -1.102065 -2.107084 -0.680457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818217 1.1395536 0.8085003 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.6070383780 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1586 LenP2D= 8230. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230303. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.658715013 A.U. after 18 cycles Convg = 0.5671D-08 -V/T = 2.0176 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1586 LenP2D= 8230. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.017212748 -0.016572814 -0.031899383 2 6 0.020415497 -0.001590356 -0.059438555 3 6 -0.002244296 -0.084806874 -0.001486535 4 6 0.027732817 0.006823671 0.036822619 5 8 -0.001041296 -0.007653079 -0.008045602 6 8 0.018027551 -0.000563269 0.014914993 7 8 -0.003125823 0.025758983 -0.030408265 8 8 -0.013811416 0.033020604 0.072000904 9 1 -0.000148411 -0.002799493 -0.016887439 10 1 0.017706242 -0.032290939 0.002217238 11 16 -0.063902693 0.032588331 0.012364230 12 1 0.023835713 -0.002145643 -0.018172272 13 1 -0.016706175 0.000706539 -0.000012185 14 1 -0.013712245 0.025305063 0.020449604 15 1 0.024187286 0.024219276 0.007580650 ------------------------------------------------------------------- Cartesian Forces: Max 0.084806874 RMS 0.027591446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055229245 RMS 0.022063766 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.66D-01 R= 6.52D-01 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2549D+00 Trust test= 6.52D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15312922 RMS(Int)= 0.03128365 Iteration 2 RMS(Cart)= 0.04103261 RMS(Int)= 0.00872901 Iteration 3 RMS(Cart)= 0.00179200 RMS(Int)= 0.00857525 Iteration 4 RMS(Cart)= 0.00002482 RMS(Int)= 0.00857525 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00857525 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00857525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99423 0.01539 0.16810 0.00000 0.16142 3.15565 R2 2.36421 -0.02306 -0.02765 0.00000 -0.02765 2.33656 R3 2.74335 -0.00828 0.08209 0.00000 0.08097 2.82433 R4 2.97940 0.04907 0.13844 0.00000 0.13260 3.11200 R5 3.40536 0.04536 0.08330 0.00000 0.08330 3.48866 R6 2.03310 0.00728 0.02218 0.00000 0.02174 2.05484 R7 2.90304 0.00093 -0.01427 0.00000 -0.02558 2.87747 R8 2.04670 0.03125 0.04939 0.00000 0.04939 2.09610 R9 2.04368 0.02684 0.04335 0.00000 0.04335 2.08703 R10 2.37653 -0.00515 -0.00301 0.00000 -0.00301 2.37352 R11 2.66220 -0.02472 -0.08021 0.00000 -0.07970 2.58251 R12 1.83388 0.01667 0.03949 0.00000 0.03949 1.87338 R13 3.82111 0.05523 0.38405 0.00000 0.39480 4.21590 R14 1.78509 0.02569 -0.05809 0.00000 -0.05471 1.73038 R15 3.83810 0.01704 -0.04215 0.00000 -0.03602 3.80208 R16 2.49956 0.02650 0.04803 0.00000 0.04803 2.54759 A1 2.06042 0.00860 -0.06794 0.00000 -0.06054 1.99989 A2 2.16931 -0.00777 0.14982 0.00000 0.13470 2.30401 A3 2.05339 -0.00082 -0.08202 0.00000 -0.07455 1.97883 A4 1.91805 -0.00178 0.01483 0.00000 0.00633 1.92438 A5 1.89311 0.00033 -0.03505 0.00000 -0.02534 1.86777 A6 1.92449 -0.00378 0.02771 0.00000 0.02184 1.94633 A7 1.91680 0.00975 0.01233 0.00000 0.01401 1.93081 A8 1.92118 0.00104 0.02109 0.00000 0.02179 1.94296 A9 1.88979 -0.00551 -0.04168 0.00000 -0.04090 1.84889 A10 1.56726 0.04857 0.16214 0.00000 0.13804 1.70529 A11 1.43352 0.00037 0.03474 0.00000 0.04728 1.48080 A12 2.50780 0.04798 0.15210 0.00000 0.14665 2.65445 A13 2.42050 -0.00643 0.00752 0.00000 -0.00725 2.41324 A14 1.45481 -0.02892 -0.10170 0.00000 -0.09097 1.36384 A15 1.39487 0.01130 0.01821 0.00000 0.01365 1.40853 A16 2.13250 0.02354 0.07621 0.00000 0.08776 2.22025 A17 2.03898 -0.03219 -0.11083 0.00000 -0.13465 1.90433 A18 2.11167 0.00863 0.03455 0.00000 0.04634 2.15801 A19 1.89986 -0.00699 -0.02154 0.00000 -0.02154 1.87833 A20 1.92511 0.00352 0.02896 0.00000 0.02633 1.95145 A21 1.87211 -0.03530 -0.07704 0.00000 -0.07704 1.79508 D1 -2.60795 -0.00441 0.02009 0.00000 0.01787 -2.59008 D2 -0.51227 0.00661 0.02266 0.00000 0.02313 -0.48914 D3 1.55436 -0.00208 -0.03288 0.00000 -0.02905 1.52531 D4 0.52069 -0.00383 -0.00582 0.00000 -0.00445 0.51624 D5 2.61637 0.00719 -0.00325 0.00000 0.00081 2.61718 D6 -1.60019 -0.00149 -0.05879 0.00000 -0.05137 -1.65156 D7 -2.60169 -0.00092 0.03260 0.00000 0.03071 -2.57099 D8 0.52699 -0.00028 0.00678 0.00000 0.00867 0.53566 D9 -1.20125 -0.00502 -0.06609 0.00000 -0.04241 -1.24366 D10 2.64981 0.01212 -0.01981 0.00000 -0.02001 2.62980 D11 -2.57044 -0.00949 -0.06345 0.00000 -0.05537 -2.62581 D12 3.00070 -0.01034 -0.03978 0.00000 -0.02378 2.97692 D13 0.56857 0.00681 0.00650 0.00000 -0.00138 0.56720 D14 1.63150 -0.01480 -0.03714 0.00000 -0.03674 1.59477 D15 0.92161 -0.01023 -0.00916 0.00000 0.00446 0.92608 D16 -1.51051 0.00691 0.03712 0.00000 0.02687 -1.48365 D17 -0.44758 -0.01470 -0.00652 0.00000 -0.00849 -0.45607 D18 -1.04839 -0.00280 -0.00238 0.00000 -0.00048 -1.04887 D19 1.04807 0.00103 0.00175 0.00000 -0.00011 1.04796 D20 -3.13687 0.00470 0.00945 0.00000 0.00941 -3.12746 D21 -2.92093 -0.05246 -0.24515 0.00000 -0.23915 3.12310 D22 0.23006 -0.04869 -0.22635 0.00000 -0.21230 0.01776 D23 -1.56305 0.00629 -0.00068 0.00000 -0.01079 -1.57383 D24 1.58794 0.01006 0.01812 0.00000 0.01606 1.60400 D25 -0.40315 -0.00856 -0.10367 0.00000 -0.10442 -0.50758 D26 2.74784 -0.00479 -0.08487 0.00000 -0.07758 2.67026 D27 2.45762 -0.04373 -0.32075 0.00000 -0.33227 2.12535 D28 -0.67469 -0.04010 -0.30219 0.00000 -0.30688 -0.98157 Item Value Threshold Converged? Maximum Force 0.055229 0.000450 NO RMS Force 0.022064 0.000300 NO Maximum Displacement 0.636378 0.001800 NO RMS Displacement 0.182121 0.001200 NO Predicted change in Energy=-1.045415D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251560 0.634146 -0.991753 2 6 0 -1.521543 1.811538 0.161253 3 6 0 -0.090268 2.350273 0.772129 4 6 0 0.271972 1.105821 1.571322 5 8 0 1.306500 0.918941 2.258628 6 8 0 -2.090351 0.601236 -1.899588 7 8 0 -0.158306 -0.371339 -1.157682 8 8 0 -0.701393 0.162667 1.396310 9 1 0 -0.024386 -0.511344 -2.129915 10 1 0 -0.363409 -0.614899 1.050438 11 16 0 -2.431233 3.185031 -0.671900 12 1 0 -1.575775 3.566459 -1.641510 13 1 0 -2.178614 1.453773 0.950333 14 1 0 -0.631314 3.305905 0.928266 15 1 0 0.526482 2.773829 1.584496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.669900 0.000000 3 C 2.721207 1.646801 0.000000 4 C 3.018771 2.388101 1.522691 0.000000 5 O 4.146053 3.632291 2.491857 1.256010 0.000000 6 O 1.236454 2.456713 3.767961 4.228758 5.378689 7 O 1.494569 2.891878 3.337060 3.132826 3.934672 8 O 2.495560 2.217383 2.355567 1.366605 2.312396 9 H 2.028180 3.589807 4.076156 4.049964 4.803778 10 H 2.553325 2.831876 2.990703 1.906805 2.569237 11 S 2.828595 1.846122 2.874397 4.081970 5.262491 12 H 3.020888 2.516475 3.084071 4.448730 5.525209 13 H 2.302806 1.087375 2.279618 2.551876 3.760811 14 H 3.348055 1.901038 1.109207 2.463699 3.350013 15 H 3.791667 2.673207 1.104410 1.687364 2.122143 6 7 8 9 10 6 O 0.000000 7 O 2.286729 0.000000 8 O 3.603400 2.665141 0.000000 9 H 2.357774 0.991349 3.653340 0.000000 10 H 3.628219 2.230960 0.915680 3.200048 0.000000 11 S 2.880870 4.248524 4.050250 4.645633 4.656374 12 H 3.020586 4.213023 4.645287 4.390197 5.118611 13 H 2.976014 3.443314 2.011972 4.241499 2.753978 14 H 4.176215 4.254061 3.178666 4.928714 3.931844 15 H 4.868965 4.228541 2.891584 4.989255 3.544094 11 12 13 14 15 11 S 0.000000 12 H 1.348124 0.000000 13 H 2.385941 3.397721 0.000000 14 H 2.411400 2.750207 2.413507 0.000000 15 H 3.742792 3.931268 3.076078 1.433261 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623653 1.159619 -0.023331 2 6 0 0.488074 -0.465287 0.337037 3 6 0 -0.655454 -1.167580 -0.617468 4 6 0 -1.878765 -0.528136 0.025345 5 8 0 -3.079907 -0.682227 -0.307932 6 8 0 1.757539 1.627906 0.131031 7 8 0 -0.364375 2.155816 -0.538237 8 8 0 -1.472390 0.306282 1.028449 9 1 0 0.129057 2.802569 -1.104814 10 1 0 -1.759345 1.165317 0.893598 11 16 0 2.143193 -1.225436 0.035511 12 1 0 2.352176 -0.979381 -1.273390 13 1 0 0.274550 -0.623487 1.391440 14 1 0 -0.044396 -2.086036 -0.501768 15 1 0 -1.435102 -1.925930 -0.809239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8949574 1.0386942 0.7414698 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.8032582001 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8088. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230454. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.688830043 A.U. after 19 cycles Convg = 0.2895D-08 -V/T = 2.0186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8088. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.013690681 -0.006353526 -0.023116671 2 6 0.050012312 -0.001940122 -0.058372351 3 6 -0.032095138 -0.043717263 0.009773745 4 6 0.000896539 0.017706816 0.028199961 5 8 -0.005147912 0.001289173 -0.010799147 6 8 0.002603139 -0.000953779 0.001004575 7 8 -0.011648959 0.038932401 0.029498544 8 8 -0.017639106 0.017576601 0.034453649 9 1 -0.006635603 -0.000811245 0.006325346 10 1 0.026693562 -0.074973587 -0.020391761 11 16 -0.030938853 0.018430356 0.005952853 12 1 0.012385720 -0.001618310 -0.007896263 13 1 0.001362443 0.000844546 -0.001701146 14 1 -0.011229465 0.005248644 0.028046770 15 1 0.035072000 0.030339295 -0.020978104 ------------------------------------------------------------------- Cartesian Forces: Max 0.074973587 RMS 0.024596410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081777620 RMS 0.021402863 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00286 0.00432 0.00510 0.00635 Eigenvalues --- 0.01292 0.01399 0.02138 0.03557 0.04190 Eigenvalues --- 0.05049 0.05422 0.06813 0.07197 0.07964 Eigenvalues --- 0.08658 0.15509 0.15918 0.16011 0.16229 Eigenvalues --- 0.18575 0.22316 0.24947 0.24995 0.26069 Eigenvalues --- 0.26797 0.27979 0.28094 0.28921 0.32480 Eigenvalues --- 0.36617 0.37228 0.37293 0.40417 0.42783 Eigenvalues --- 0.55190 0.56741 0.79766 0.80290 RFO step: Lambda=-7.56983894D-02 EMin= 2.40866738D-03 Quartic linear search produced a step of -0.31526. Iteration 1 RMS(Cart)= 0.13769689 RMS(Int)= 0.01462459 Iteration 2 RMS(Cart)= 0.02006836 RMS(Int)= 0.00291523 Iteration 3 RMS(Cart)= 0.00033827 RMS(Int)= 0.00288288 Iteration 4 RMS(Cart)= 0.00000389 RMS(Int)= 0.00288288 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00288288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15565 -0.03705 -0.05089 -0.06406 -0.11463 3.04102 R2 2.33656 -0.00248 0.00872 -0.01060 -0.00189 2.33467 R3 2.82433 -0.04319 -0.02553 -0.06714 -0.09279 2.73154 R4 3.11200 -0.01756 -0.04181 0.01637 -0.02494 3.08707 R5 3.48866 0.02253 -0.02626 0.08102 0.05476 3.54343 R6 2.05484 -0.00470 -0.00685 -0.00100 -0.00791 2.04693 R7 2.87747 0.02114 0.00806 0.04557 0.05466 2.93213 R8 2.09610 0.01394 -0.01557 0.04226 0.02669 2.12279 R9 2.08703 0.01579 -0.01367 0.04136 0.02770 2.11473 R10 2.37352 -0.01034 0.00095 -0.00926 -0.00831 2.36520 R11 2.58251 0.03492 0.02513 0.02844 0.05374 2.63625 R12 1.87338 -0.00699 -0.01245 0.00118 -0.01127 1.86211 R13 4.21590 0.00178 -0.12447 0.10633 -0.01881 4.19709 R14 1.73038 0.08178 0.01725 0.09886 0.11604 1.84642 R15 3.80208 0.03294 0.01136 0.20166 0.21239 4.01447 R16 2.54759 0.01309 -0.01514 0.04565 0.03051 2.57809 A1 1.99989 0.03429 0.01909 0.08473 0.10317 2.10306 A2 2.30401 -0.06479 -0.04247 -0.15159 -0.19351 2.11050 A3 1.97883 0.03054 0.02350 0.06786 0.09073 2.06956 A4 1.92438 0.00165 -0.00200 -0.00372 -0.00808 1.91630 A5 1.86777 0.00385 0.00799 0.04325 0.05014 1.91791 A6 1.94633 -0.00495 -0.00689 -0.05222 -0.06094 1.88539 A7 1.93081 0.00678 -0.00442 0.04604 0.04094 1.97175 A8 1.94296 -0.01371 -0.00687 -0.04881 -0.05768 1.88528 A9 1.84889 0.00745 0.01290 0.02131 0.03587 1.88476 A10 1.70529 0.00704 -0.04352 0.11047 0.06300 1.76829 A11 1.48080 0.01200 -0.01491 0.04038 0.03902 1.51982 A12 2.65445 0.04305 -0.04623 0.24139 0.18930 2.84376 A13 2.41324 -0.02522 0.00229 -0.11365 -0.11139 2.30186 A14 1.36384 -0.00320 0.02868 -0.03304 -0.01285 1.35099 A15 1.40853 0.00222 -0.00430 0.00637 0.01536 1.42388 A16 2.22025 -0.01883 -0.02767 -0.02237 -0.05103 2.16923 A17 1.90433 0.03304 0.04245 0.04873 0.09309 1.99742 A18 2.15801 -0.01415 -0.01461 -0.02746 -0.04310 2.11491 A19 1.87833 -0.00570 0.00679 -0.02337 -0.01658 1.86174 A20 1.95145 0.00921 -0.00830 0.02382 0.01591 1.96736 A21 1.79508 -0.01739 0.02429 -0.09324 -0.06895 1.72612 D1 -2.59008 -0.01108 -0.00563 -0.06444 -0.06944 -2.65952 D2 -0.48914 0.00039 -0.00729 0.01538 0.00853 -0.48061 D3 1.52531 0.00895 0.00916 0.03857 0.04635 1.57166 D4 0.51624 -0.00822 0.00140 -0.02354 -0.02170 0.49454 D5 2.61718 0.00326 -0.00026 0.05628 0.05628 2.67346 D6 -1.65156 0.01182 0.01619 0.07947 0.09410 -1.55746 D7 -2.57099 -0.00608 -0.00968 -0.06090 -0.07027 -2.64126 D8 0.53566 -0.00315 -0.00273 -0.02005 -0.02309 0.51257 D9 -1.24366 -0.00516 0.01337 0.02785 0.04050 -1.20317 D10 2.62980 0.01896 0.00631 0.13671 0.14309 2.77289 D11 -2.62581 -0.00203 0.01746 -0.05689 -0.04209 -2.66790 D12 2.97692 -0.01515 0.00750 -0.05182 -0.04441 2.93250 D13 0.56720 0.00897 0.00043 0.05704 0.05818 0.62538 D14 1.59477 -0.01203 0.01158 -0.13657 -0.12700 1.46777 D15 0.92608 -0.02013 -0.00141 -0.07697 -0.07717 0.84890 D16 -1.48365 0.00399 -0.00847 0.03189 0.02542 -1.45822 D17 -0.45607 -0.01700 0.00268 -0.16172 -0.15976 -0.61583 D18 -1.04887 -0.00206 0.00015 -0.01671 -0.01738 -1.06625 D19 1.04796 0.00618 0.00003 0.03165 0.03241 1.08037 D20 -3.12746 -0.00204 -0.00297 0.01142 0.00855 -3.11891 D21 3.12310 -0.02308 0.07540 -0.19213 -0.11536 3.00775 D22 0.01776 -0.02455 0.06693 -0.15843 -0.09073 -0.07298 D23 -1.57383 -0.00090 0.00340 -0.02440 -0.02092 -1.59476 D24 1.60400 -0.00237 -0.00506 0.00930 0.00370 1.60771 D25 -0.50758 0.02013 0.03292 0.03809 0.07009 -0.43749 D26 2.67026 0.01866 0.02446 0.07180 0.09471 2.76497 D27 2.12535 0.00814 0.10475 -0.06602 0.03932 2.16467 D28 -0.98157 0.00691 0.09675 -0.03382 0.06342 -0.91815 Item Value Threshold Converged? Maximum Force 0.081778 0.000450 NO RMS Force 0.021403 0.000300 NO Maximum Displacement 0.507575 0.001800 NO RMS Displacement 0.151795 0.001200 NO Predicted change in Energy=-5.829481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301170 0.715790 -1.042875 2 6 0 -1.558387 1.857118 0.062050 3 6 0 -0.136683 2.321369 0.719235 4 6 0 0.256366 1.052935 1.521791 5 8 0 1.359599 0.892197 2.090624 6 8 0 -2.080346 0.574182 -1.991128 7 8 0 -0.166540 -0.173990 -0.941481 8 8 0 -0.702315 0.039616 1.505803 9 1 0 0.069575 -0.436917 -1.861318 10 1 0 -0.347858 -0.810138 1.178733 11 16 0 -2.511376 3.280378 -0.700932 12 1 0 -1.611672 3.647524 -1.658516 13 1 0 -2.167874 1.430283 0.849218 14 1 0 -0.653321 3.271284 1.023576 15 1 0 0.638802 2.710405 1.426048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609239 0.000000 3 C 2.653101 1.633605 0.000000 4 C 3.019453 2.463916 1.551615 0.000000 5 O 4.114563 3.682503 2.482358 1.251611 0.000000 6 O 1.235456 2.476672 3.765177 4.246178 5.347434 7 O 1.445467 2.658893 2.997613 2.784224 3.558021 8 O 2.703997 2.473984 2.478917 1.395042 2.306599 9 H 1.969143 3.407668 3.782848 3.701348 4.364464 10 H 2.858812 3.134743 3.172076 1.988420 2.577770 11 S 2.856332 1.875100 2.928437 4.190752 5.336726 12 H 3.011725 2.483695 3.096446 4.509525 5.520537 13 H 2.200384 1.083188 2.221862 2.543951 3.778054 14 H 3.349697 1.934823 1.123333 2.448840 3.294008 15 H 3.719887 2.723275 1.119066 1.703711 2.065694 6 7 8 9 10 6 O 0.000000 7 O 2.307417 0.000000 8 O 3.796479 2.514335 0.000000 9 H 2.379355 0.985384 3.487177 0.000000 10 H 3.868575 2.221006 0.977085 3.091190 0.000000 11 S 3.028843 4.181958 4.317977 4.671840 4.994625 12 H 3.126615 4.148074 4.884347 4.421581 5.433043 13 H 2.967850 3.128199 2.124364 3.979902 2.905258 14 H 4.289428 3.996037 3.267816 4.753519 4.095776 15 H 4.861512 3.817525 2.989661 4.586548 3.664544 11 12 13 14 15 11 S 0.000000 12 H 1.364269 0.000000 13 H 2.437994 3.393265 0.000000 14 H 2.535031 2.872910 2.390305 0.000000 15 H 3.843506 3.931585 3.138292 1.464974 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600758 1.174788 -0.074350 2 6 0 0.593067 -0.388363 0.307943 3 6 0 -0.546825 -1.166139 -0.566343 4 6 0 -1.848948 -0.586290 0.046650 5 8 0 -2.996182 -0.795047 -0.408106 6 8 0 1.633642 1.843019 0.039534 7 8 0 -0.599151 1.830922 -0.542413 8 8 0 -1.645876 0.270719 1.128519 9 1 0 -0.308203 2.566945 -1.129441 10 1 0 -2.050548 1.149932 0.994651 11 16 0 2.308907 -1.109319 0.079654 12 1 0 2.458046 -0.880082 -1.256923 13 1 0 0.329969 -0.476042 1.355029 14 1 0 0.022626 -2.112237 -0.360187 15 1 0 -1.322169 -1.900295 -0.901256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9885474 0.9890345 0.7369553 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.7318660507 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8109. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230454. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.763573318 A.U. after 17 cycles Convg = 0.9748D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8109. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.011709094 -0.000958897 0.000154243 2 6 0.053335825 -0.011906876 -0.063589372 3 6 -0.037707427 -0.026277620 0.046681096 4 6 -0.020314211 -0.004920527 0.031054394 5 8 -0.004480967 0.004103102 -0.009981112 6 8 0.006613837 -0.000544030 -0.000698309 7 8 -0.012188324 0.027460788 -0.000039185 8 8 -0.000498668 -0.002770846 0.001345491 9 1 -0.001412244 -0.005887045 0.001406458 10 1 0.003393339 -0.005501355 0.004854101 11 16 -0.012186994 0.004293414 0.005636324 12 1 0.005142354 -0.001373172 -0.003692621 13 1 -0.000453137 0.003712393 0.004908462 14 1 -0.015677783 -0.011184226 0.039448913 15 1 0.048143494 0.031754898 -0.057488884 ------------------------------------------------------------------- Cartesian Forces: Max 0.063589372 RMS 0.022556256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061180629 RMS 0.015034163 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.47D-02 DEPred=-5.83D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 6.16D-01 DXNew= 8.4853D-01 1.8485D+00 Trust test= 1.28D+00 RLast= 6.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00275 0.00452 0.00509 0.00634 Eigenvalues --- 0.00786 0.01257 0.01433 0.02486 0.04019 Eigenvalues --- 0.04867 0.05328 0.06662 0.07115 0.08224 Eigenvalues --- 0.09090 0.14696 0.15955 0.16293 0.16753 Eigenvalues --- 0.19663 0.23351 0.23796 0.25043 0.25505 Eigenvalues --- 0.26656 0.28069 0.28614 0.29218 0.30349 Eigenvalues --- 0.36564 0.37235 0.37318 0.39935 0.43067 Eigenvalues --- 0.55204 0.69903 0.79732 0.80189 RFO step: Lambda=-9.65460256D-02 EMin= 2.43086093D-03 Quartic linear search produced a step of 0.99866. Iteration 1 RMS(Cart)= 0.02582215 RMS(Int)= 0.13368626 Iteration 2 RMS(Cart)= 0.01181810 RMS(Int)= 0.12691802 Iteration 3 RMS(Cart)= 0.00978815 RMS(Int)= 0.12134945 Iteration 4 RMS(Cart)= 0.00862586 RMS(Int)= 0.11647163 Iteration 5 RMS(Cart)= 0.00780270 RMS(Int)= 0.11208324 Iteration 6 RMS(Cart)= 0.00712526 RMS(Int)= 0.10808297 Iteration 7 RMS(Cart)= 0.00650466 RMS(Int)= 0.10441327 Iteration 8 RMS(Cart)= 0.00598075 RMS(Int)= 0.10102319 Iteration 9 RMS(Cart)= 0.00549934 RMS(Int)= 0.09789582 Iteration 10 RMS(Cart)= 0.00505558 RMS(Int)= 0.09501181 Iteration 11 RMS(Cart)= 0.00179163 RMS(Int)= 0.09398750 Iteration 12 RMS(Cart)= 0.00173542 RMS(Int)= 0.09299415 Iteration 13 RMS(Cart)= 0.00168199 RMS(Int)= 0.09203026 Iteration 14 RMS(Cart)= 0.00163117 RMS(Int)= 0.09109441 Iteration 15 RMS(Cart)= 0.00158278 RMS(Int)= 0.09018528 Iteration 16 RMS(Cart)= 0.00153667 RMS(Int)= 0.08930164 New curvilinear step failed, DQL= 5.44D+00 SP=-5.32D-02. Iteration 1 RMS(Cart)= 0.02808662 RMS(Int)= 0.12406173 Iteration 2 RMS(Cart)= 0.01108461 RMS(Int)= 0.11777668 Iteration 3 RMS(Cart)= 0.00924806 RMS(Int)= 0.11256632 Iteration 4 RMS(Cart)= 0.00818316 RMS(Int)= 0.10798071 Iteration 5 RMS(Cart)= 0.00739922 RMS(Int)= 0.10384562 Iteration 6 RMS(Cart)= 0.00669820 RMS(Int)= 0.10008177 Iteration 7 RMS(Cart)= 0.00609576 RMS(Int)= 0.09664212 Iteration 8 RMS(Cart)= 0.00555429 RMS(Int)= 0.09349757 Iteration 9 RMS(Cart)= 0.00509562 RMS(Int)= 0.09060321 Iteration 10 RMS(Cart)= 0.00470126 RMS(Int)= 0.08792421 Iteration 11 RMS(Cart)= 0.00435815 RMS(Int)= 0.08543283 Iteration 12 RMS(Cart)= 0.00405541 RMS(Int)= 0.08310778 Iteration 13 RMS(Cart)= 0.00140641 RMS(Int)= 0.08230059 Iteration 14 RMS(Cart)= 0.00136770 RMS(Int)= 0.08151503 Iteration 15 RMS(Cart)= 0.00133066 RMS(Int)= 0.08075018 New curvilinear step failed, DQL= 5.43D+00 SP=-6.07D-02. Iteration 1 RMS(Cart)= 0.03106602 RMS(Int)= 0.11425087 Iteration 2 RMS(Cart)= 0.01023755 RMS(Int)= 0.10850733 Iteration 3 RMS(Cart)= 0.00864699 RMS(Int)= 0.10368318 Iteration 4 RMS(Cart)= 0.00766819 RMS(Int)= 0.09941596 Iteration 5 RMS(Cart)= 0.00684289 RMS(Int)= 0.09558771 Iteration 6 RMS(Cart)= 0.00614703 RMS(Int)= 0.09213670 Iteration 7 RMS(Cart)= 0.00558118 RMS(Int)= 0.08899258 Iteration 8 RMS(Cart)= 0.00510157 RMS(Int)= 0.08611158 Iteration 9 RMS(Cart)= 0.00469137 RMS(Int)= 0.08345629 Iteration 10 RMS(Cart)= 0.00433667 RMS(Int)= 0.08099640 Iteration 11 RMS(Cart)= 0.00402666 RMS(Int)= 0.07870752 Iteration 12 RMS(Cart)= 0.00375327 RMS(Int)= 0.07656966 Iteration 13 RMS(Cart)= 0.00351036 RMS(Int)= 0.07456621 Iteration 14 RMS(Cart)= 0.00119967 RMS(Int)= 0.07388086 Iteration 15 RMS(Cart)= 0.00117013 RMS(Int)= 0.07321194 Iteration 16 RMS(Cart)= 0.00114173 RMS(Int)= 0.07255881 Iteration 17 RMS(Cart)= 0.00111442 RMS(Int)= 0.07192089 Iteration 18 RMS(Cart)= 0.00108815 RMS(Int)= 0.07129760 New curvilinear step failed, DQL= 5.43D+00 SP=-6.90D-02. Iteration 1 RMS(Cart)= 0.03490975 RMS(Int)= 0.10415125 Iteration 2 RMS(Cart)= 0.00929357 RMS(Int)= 0.09899464 Iteration 3 RMS(Cart)= 0.00792222 RMS(Int)= 0.09460656 Iteration 4 RMS(Cart)= 0.00689982 RMS(Int)= 0.09077436 Iteration 5 RMS(Cart)= 0.00613853 RMS(Int)= 0.08735665 Iteration 6 RMS(Cart)= 0.00553612 RMS(Int)= 0.08426699 Iteration 7 RMS(Cart)= 0.00504187 RMS(Int)= 0.08144667 Iteration 8 RMS(Cart)= 0.00462625 RMS(Int)= 0.07885305 Iteration 9 RMS(Cart)= 0.00427043 RMS(Int)= 0.07645374 Iteration 10 RMS(Cart)= 0.00396160 RMS(Int)= 0.07422330 Iteration 11 RMS(Cart)= 0.00369064 RMS(Int)= 0.07214127 Iteration 12 RMS(Cart)= 0.00344929 RMS(Int)= 0.07019481 Iteration 13 RMS(Cart)= 0.00323252 RMS(Int)= 0.06837337 Iteration 14 RMS(Cart)= 0.00303812 RMS(Int)= 0.06666390 Iteration 15 RMS(Cart)= 0.00286287 RMS(Int)= 0.06505526 Iteration 16 RMS(Cart)= 0.00270411 RMS(Int)= 0.06353786 Iteration 17 RMS(Cart)= 0.00089080 RMS(Int)= 0.06303906 Iteration 18 RMS(Cart)= 0.00087191 RMS(Int)= 0.06255103 Iteration 19 RMS(Cart)= 0.00085366 RMS(Int)= 0.06207342 New curvilinear step failed, DQL= 5.43D+00 SP=-8.05D-02. Iteration 1 RMS(Cart)= 0.03963551 RMS(Int)= 0.09376304 Iteration 2 RMS(Cart)= 0.00831363 RMS(Int)= 0.08920618 Iteration 3 RMS(Cart)= 0.00694902 RMS(Int)= 0.08538739 Iteration 4 RMS(Cart)= 0.00606551 RMS(Int)= 0.08204591 Iteration 5 RMS(Cart)= 0.00541577 RMS(Int)= 0.07905534 Iteration 6 RMS(Cart)= 0.00490469 RMS(Int)= 0.07634088 Iteration 7 RMS(Cart)= 0.00448625 RMS(Int)= 0.07385789 Iteration 8 RMS(Cart)= 0.00413237 RMS(Int)= 0.07157445 Iteration 9 RMS(Cart)= 0.00382750 RMS(Int)= 0.06946268 Iteration 10 RMS(Cart)= 0.00356157 RMS(Int)= 0.06750045 Iteration 11 RMS(Cart)= 0.00332726 RMS(Int)= 0.06566983 Iteration 12 RMS(Cart)= 0.00311908 RMS(Int)= 0.06395600 Iteration 13 RMS(Cart)= 0.00293281 RMS(Int)= 0.06234658 Iteration 14 RMS(Cart)= 0.00276513 RMS(Int)= 0.06083105 Iteration 15 RMS(Cart)= 0.00261338 RMS(Int)= 0.05940043 Iteration 16 RMS(Cart)= 0.00247541 RMS(Int)= 0.05804695 Iteration 17 RMS(Cart)= 0.00234943 RMS(Int)= 0.05676385 Iteration 18 RMS(Cart)= 0.00223399 RMS(Int)= 0.05554520 Iteration 19 RMS(Cart)= 0.00212782 RMS(Int)= 0.05438580 Iteration 20 RMS(Cart)= 0.00202990 RMS(Int)= 0.05328101 Iteration 21 RMS(Cart)= 0.00193932 RMS(Int)= 0.05222672 New curvilinear step failed, DQL= 5.43D+00 SP=-9.25D-02. Iteration 1 RMS(Cart)= 0.04900965 RMS(Int)= 0.08102062 Iteration 2 RMS(Cart)= 0.00647983 RMS(Int)= 0.07751463 Iteration 3 RMS(Cart)= 0.00555482 RMS(Int)= 0.07451539 Iteration 4 RMS(Cart)= 0.00491495 RMS(Int)= 0.07186636 Iteration 5 RMS(Cart)= 0.00443036 RMS(Int)= 0.06948228 Iteration 6 RMS(Cart)= 0.00404302 RMS(Int)= 0.06730979 Iteration 7 RMS(Cart)= 0.00372232 RMS(Int)= 0.06531231 Iteration 8 RMS(Cart)= 0.00345020 RMS(Int)= 0.06346320 Iteration 9 RMS(Cart)= 0.00321513 RMS(Int)= 0.06174216 Iteration 10 RMS(Cart)= 0.00300924 RMS(Int)= 0.06013321 Iteration 11 RMS(Cart)= 0.00282695 RMS(Int)= 0.05862342 Iteration 12 RMS(Cart)= 0.00266415 RMS(Int)= 0.05720214 Iteration 13 RMS(Cart)= 0.00251768 RMS(Int)= 0.05586045 Iteration 14 RMS(Cart)= 0.00238509 RMS(Int)= 0.05459077 Iteration 15 RMS(Cart)= 0.00226442 RMS(Int)= 0.05338659 Iteration 16 RMS(Cart)= 0.00215412 RMS(Int)= 0.05224227 Iteration 17 RMS(Cart)= 0.00205287 RMS(Int)= 0.05115288 Iteration 18 RMS(Cart)= 0.00195959 RMS(Int)= 0.05011406 Iteration 19 RMS(Cart)= 0.00186710 RMS(Int)= 0.04912557 Iteration 20 RMS(Cart)= 0.00177974 RMS(Int)= 0.04818464 Iteration 21 RMS(Cart)= 0.00169887 RMS(Int)= 0.04728769 Iteration 22 RMS(Cart)= 0.00162385 RMS(Int)= 0.04643151 Iteration 23 RMS(Cart)= 0.00155410 RMS(Int)= 0.04561321 Iteration 24 RMS(Cart)= 0.00148909 RMS(Int)= 0.04483018 Iteration 25 RMS(Cart)= 0.00142841 RMS(Int)= 0.04408007 Iteration 26 RMS(Cart)= 0.00137164 RMS(Int)= 0.04336072 Iteration 27 RMS(Cart)= 0.00131845 RMS(Int)= 0.04267017 Iteration 28 RMS(Cart)= 0.00126853 RMS(Int)= 0.04200664 Iteration 29 RMS(Cart)= 0.00122160 RMS(Int)= 0.04136849 Iteration 30 RMS(Cart)= 0.00117741 RMS(Int)= 0.04075422 Iteration 31 RMS(Cart)= 0.00113576 RMS(Int)= 0.04016246 Iteration 32 RMS(Cart)= 0.00109643 RMS(Int)= 0.03959192 Iteration 33 RMS(Cart)= 0.00105925 RMS(Int)= 0.03904144 Iteration 34 RMS(Cart)= 0.00102407 RMS(Int)= 0.03850993 Iteration 35 RMS(Cart)= 0.00099073 RMS(Int)= 0.03799639 Iteration 36 RMS(Cart)= 0.00095910 RMS(Int)= 0.03749988 Iteration 37 RMS(Cart)= 0.00024724 RMS(Int)= 0.03737208 Iteration 38 RMS(Cart)= 0.00024477 RMS(Int)= 0.03724560 Iteration 39 RMS(Cart)= 0.00024233 RMS(Int)= 0.03712042 Iteration 40 RMS(Cart)= 0.00023993 RMS(Int)= 0.03699653 New curvilinear step failed, DQL= 5.43D+00 SP=-1.14D-01. Iteration 1 RMS(Cart)= 0.06603169 RMS(Int)= 0.06435388 Iteration 2 RMS(Cart)= 0.00399789 RMS(Int)= 0.06229005 Iteration 3 RMS(Cart)= 0.00349524 RMS(Int)= 0.06048771 Iteration 4 RMS(Cart)= 0.00315382 RMS(Int)= 0.05886303 Iteration 5 RMS(Cart)= 0.00289583 RMS(Int)= 0.05737262 Iteration 6 RMS(Cart)= 0.00268843 RMS(Int)= 0.05599017 Iteration 7 RMS(Cart)= 0.00251496 RMS(Int)= 0.05469801 Iteration 8 RMS(Cart)= 0.00236593 RMS(Int)= 0.05348342 Iteration 9 RMS(Cart)= 0.00223543 RMS(Int)= 0.05233676 Iteration 10 RMS(Cart)= 0.00211856 RMS(Int)= 0.05125112 Iteration 11 RMS(Cart)= 0.00201093 RMS(Int)= 0.05022192 Iteration 12 RMS(Cart)= 0.00191223 RMS(Int)= 0.04924446 Iteration 13 RMS(Cart)= 0.00182144 RMS(Int)= 0.04831454 Iteration 14 RMS(Cart)= 0.00173766 RMS(Int)= 0.04742845 Iteration 15 RMS(Cart)= 0.00166016 RMS(Int)= 0.04658290 Iteration 16 RMS(Cart)= 0.00158827 RMS(Int)= 0.04577490 Iteration 17 RMS(Cart)= 0.00152144 RMS(Int)= 0.04500181 Iteration 18 RMS(Cart)= 0.00145916 RMS(Int)= 0.04426122 Iteration 19 RMS(Cart)= 0.00140102 RMS(Int)= 0.04355095 Iteration 20 RMS(Cart)= 0.00134662 RMS(Int)= 0.04286903 Iteration 21 RMS(Cart)= 0.00129563 RMS(Int)= 0.04221367 Iteration 22 RMS(Cart)= 0.00124777 RMS(Int)= 0.04158322 Iteration 23 RMS(Cart)= 0.00120275 RMS(Int)= 0.04097620 Iteration 24 RMS(Cart)= 0.00116035 RMS(Int)= 0.04039122 Iteration 25 RMS(Cart)= 0.00112036 RMS(Int)= 0.03982702 Iteration 26 RMS(Cart)= 0.00108258 RMS(Int)= 0.03928244 Iteration 27 RMS(Cart)= 0.00104686 RMS(Int)= 0.03875641 Iteration 28 RMS(Cart)= 0.00101302 RMS(Int)= 0.03824794 Iteration 29 RMS(Cart)= 0.00098094 RMS(Int)= 0.03775609 Iteration 30 RMS(Cart)= 0.00095049 RMS(Int)= 0.03728003 Iteration 31 RMS(Cart)= 0.00092156 RMS(Int)= 0.03681897 Iteration 32 RMS(Cart)= 0.00089403 RMS(Int)= 0.03637215 Iteration 33 RMS(Cart)= 0.00086782 RMS(Int)= 0.03593889 Iteration 34 RMS(Cart)= 0.00084284 RMS(Int)= 0.03551856 Iteration 35 RMS(Cart)= 0.00081901 RMS(Int)= 0.03511055 Iteration 36 RMS(Cart)= 0.00079626 RMS(Int)= 0.03471430 Iteration 37 RMS(Cart)= 0.00077451 RMS(Int)= 0.03432929 Iteration 38 RMS(Cart)= 0.00075372 RMS(Int)= 0.03395501 Iteration 39 RMS(Cart)= 0.00073381 RMS(Int)= 0.03359101 Iteration 40 RMS(Cart)= 0.00071474 RMS(Int)= 0.03323685 Iteration 41 RMS(Cart)= 0.00069646 RMS(Int)= 0.03289211 Iteration 42 RMS(Cart)= 0.00067892 RMS(Int)= 0.03255641 Iteration 43 RMS(Cart)= 0.00066209 RMS(Int)= 0.03222938 Iteration 44 RMS(Cart)= 0.00064592 RMS(Int)= 0.03191069 Iteration 45 RMS(Cart)= 0.00063038 RMS(Int)= 0.03159999 Iteration 46 RMS(Cart)= 0.00061543 RMS(Int)= 0.03129699 Iteration 47 RMS(Cart)= 0.00060104 RMS(Int)= 0.03100138 Iteration 48 RMS(Cart)= 0.00058719 RMS(Int)= 0.03071290 Iteration 49 RMS(Cart)= 0.00057385 RMS(Int)= 0.03043128 Iteration 50 RMS(Cart)= 0.00056098 RMS(Int)= 0.03015626 Iteration 51 RMS(Cart)= 0.00054858 RMS(Int)= 0.02988762 Iteration 52 RMS(Cart)= 0.00053660 RMS(Int)= 0.02962512 Iteration 53 RMS(Cart)= 0.00052505 RMS(Int)= 0.02936856 Iteration 54 RMS(Cart)= 0.00051388 RMS(Int)= 0.02911772 Iteration 55 RMS(Cart)= 0.00050309 RMS(Int)= 0.02887241 Iteration 56 RMS(Cart)= 0.00049266 RMS(Int)= 0.02863245 Iteration 57 RMS(Cart)= 0.00048258 RMS(Int)= 0.02839766 Iteration 58 RMS(Cart)= 0.00047281 RMS(Int)= 0.02816786 Iteration 59 RMS(Cart)= 0.00046336 RMS(Int)= 0.02794291 Iteration 60 RMS(Cart)= 0.00045421 RMS(Int)= 0.02772264 Iteration 61 RMS(Cart)= 0.00044535 RMS(Int)= 0.02750690 Iteration 62 RMS(Cart)= 0.00043675 RMS(Int)= 0.02729556 Iteration 63 RMS(Cart)= 0.00042842 RMS(Int)= 0.02708847 Iteration 64 RMS(Cart)= 0.00042034 RMS(Int)= 0.02688552 Iteration 65 RMS(Cart)= 0.00041250 RMS(Int)= 0.02668657 Iteration 66 RMS(Cart)= 0.00040489 RMS(Int)= 0.02649150 Iteration 67 RMS(Cart)= 0.00039750 RMS(Int)= 0.02630021 Iteration 68 RMS(Cart)= 0.00039033 RMS(Int)= 0.02611258 Iteration 69 RMS(Cart)= 0.00038336 RMS(Int)= 0.02592850 Iteration 70 RMS(Cart)= 0.00037658 RMS(Int)= 0.02574788 Iteration 71 RMS(Cart)= 0.00036999 RMS(Int)= 0.02557061 Iteration 72 RMS(Cart)= 0.00036359 RMS(Int)= 0.02539661 Iteration 73 RMS(Cart)= 0.00035736 RMS(Int)= 0.02522578 Iteration 74 RMS(Cart)= 0.00035129 RMS(Int)= 0.02505804 Iteration 75 RMS(Cart)= 0.00034539 RMS(Int)= 0.02489330 Iteration 76 RMS(Cart)= 0.00033965 RMS(Int)= 0.02473148 Iteration 77 RMS(Cart)= 0.00033405 RMS(Int)= 0.02457251 Iteration 78 RMS(Cart)= 0.00032860 RMS(Int)= 0.02441631 Iteration 79 RMS(Cart)= 0.00032329 RMS(Int)= 0.02426280 Iteration 80 RMS(Cart)= 0.00031811 RMS(Int)= 0.02411193 Iteration 81 RMS(Cart)= 0.00031307 RMS(Int)= 0.02396362 Iteration 82 RMS(Cart)= 0.00030815 RMS(Int)= 0.02381780 Iteration 83 RMS(Cart)= 0.00030335 RMS(Int)= 0.02367442 Iteration 84 RMS(Cart)= 0.00029866 RMS(Int)= 0.02353342 Iteration 85 RMS(Cart)= 0.00029410 RMS(Int)= 0.02339473 Iteration 86 RMS(Cart)= 0.00028964 RMS(Int)= 0.02325830 Iteration 87 RMS(Cart)= 0.00028528 RMS(Int)= 0.02312407 Iteration 88 RMS(Cart)= 0.00028103 RMS(Int)= 0.02299200 Iteration 89 RMS(Cart)= 0.00027688 RMS(Int)= 0.02286202 Iteration 90 RMS(Cart)= 0.00027283 RMS(Int)= 0.02273410 Iteration 91 RMS(Cart)= 0.00026886 RMS(Int)= 0.02260818 Iteration 92 RMS(Cart)= 0.00026499 RMS(Int)= 0.02248422 Iteration 93 RMS(Cart)= 0.00026121 RMS(Int)= 0.02236218 Iteration 94 RMS(Cart)= 0.00025751 RMS(Int)= 0.02224200 Iteration 95 RMS(Cart)= 0.00025389 RMS(Int)= 0.02212364 Iteration 96 RMS(Cart)= 0.00025035 RMS(Int)= 0.02200708 Iteration 97 RMS(Cart)= 0.00024689 RMS(Int)= 0.02189226 Iteration 98 RMS(Cart)= 0.00024350 RMS(Int)= 0.02177914 Iteration 99 RMS(Cart)= 0.00024019 RMS(Int)= 0.02166770 Iteration100 RMS(Cart)= 0.00023695 RMS(Int)= 0.02155789 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.08518174 RMS(Int)= 0.04762462 Iteration 2 RMS(Cart)= 0.07413542 RMS(Int)= 0.01403445 Iteration 3 RMS(Cart)= 0.01309144 RMS(Int)= 0.00955873 Iteration 4 RMS(Cart)= 0.00953191 RMS(Int)= 0.00833558 Iteration 5 RMS(Cart)= 0.00012126 RMS(Int)= 0.00833531 Iteration 6 RMS(Cart)= 0.00000401 RMS(Int)= 0.00833531 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00833531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04102 -0.02216 -0.11448 -0.06091 -0.13435 2.90667 R2 2.33467 -0.00358 -0.00188 -0.00847 -0.00442 2.33025 R3 2.73154 -0.02216 -0.09267 -0.05532 -0.10661 2.62493 R4 3.08707 -0.00761 -0.02490 -0.01620 -0.02972 3.05734 R5 3.54343 0.00500 0.05469 0.02090 0.06096 3.60438 R6 2.04693 0.00238 -0.00790 0.00979 -0.00553 2.04139 R7 2.93213 0.00914 0.05459 0.02464 0.05916 2.99129 R8 2.12279 0.00844 0.02666 0.02822 0.03512 2.15791 R9 2.11473 0.00809 0.02766 0.02633 0.03556 2.15029 R10 2.36520 -0.00901 -0.00830 -0.01427 -0.01258 2.35262 R11 2.63625 0.00155 0.05367 -0.00269 0.05023 2.68647 R12 1.86211 -0.00009 -0.01126 0.00294 -0.01037 1.85173 R13 4.19709 0.00942 -0.01878 0.06934 0.00803 4.20513 R14 1.84642 0.00533 0.11588 0.01202 0.11884 1.96526 R15 4.01447 0.00020 0.21210 -0.08623 0.18391 4.19837 R16 2.57809 0.00562 0.03047 0.02155 0.03693 2.61503 A1 2.10306 0.01987 0.10303 0.06309 0.12361 2.22667 A2 2.11050 -0.02967 -0.19325 -0.08672 -0.22435 1.88615 A3 2.06956 0.00979 0.09060 0.02387 0.09934 2.16890 A4 1.91630 0.00687 -0.00807 0.04174 -0.00480 1.91150 A5 1.91791 0.00064 0.05007 -0.00998 0.05100 1.96891 A6 1.88539 -0.00173 -0.06086 0.02130 -0.06099 1.82440 A7 1.97175 -0.00062 0.04088 -0.00906 0.03554 2.00729 A8 1.88528 -0.00463 -0.05761 -0.01538 -0.06221 1.82307 A9 1.88476 -0.00085 0.03582 -0.02854 0.02932 1.91408 A10 1.76829 -0.00209 0.06292 -0.02534 0.03469 1.80299 A11 1.51982 0.02180 0.03897 0.11059 0.10631 1.62614 A12 2.84376 0.06118 0.18905 0.38988 0.28590 3.12966 A13 2.30186 -0.02866 -0.11124 -0.20181 -0.17500 2.12685 A14 1.35099 0.00625 -0.01283 0.04815 -0.01243 1.33856 A15 1.42388 0.01226 0.01534 0.10207 0.08169 1.50557 A16 2.16923 -0.01257 -0.05096 -0.03548 -0.06063 2.10860 A17 1.99742 0.01176 0.09297 0.02153 0.09579 2.09320 A18 2.11491 0.00039 -0.04304 0.01032 -0.03871 2.07620 A19 1.86174 0.00515 -0.01656 0.02933 -0.00776 1.85398 A20 1.96736 -0.00569 0.01589 -0.02878 0.00165 1.96900 A21 1.72612 -0.00789 -0.06886 -0.03321 -0.07882 1.64730 D1 -2.65952 -0.00143 -0.06935 0.01690 -0.06278 -2.72231 D2 -0.48061 0.00297 0.00852 0.02738 0.01802 -0.46259 D3 1.57166 0.00130 0.04629 -0.00011 0.04429 1.61595 D4 0.49454 -0.00011 -0.02167 -0.00620 -0.01861 0.47593 D5 2.67346 0.00429 0.05620 0.00428 0.06219 2.73564 D6 -1.55746 0.00262 0.09397 -0.02320 0.08846 -1.46900 D7 -2.64126 -0.00558 -0.07018 -0.01907 -0.07682 -2.71808 D8 0.51257 -0.00436 -0.02306 -0.04203 -0.03474 0.47782 D9 -1.20317 -0.00189 0.04044 -0.02494 0.04489 -1.15827 D10 2.77289 0.02288 0.14290 0.16021 0.19126 2.96416 D11 -2.66790 -0.00747 -0.04204 -0.04996 -0.05598 -2.72388 D12 2.93250 -0.00736 -0.04435 -0.03652 -0.04620 2.88631 D13 0.62538 0.01740 0.05810 0.14864 0.10017 0.72555 D14 1.46777 -0.01295 -0.12683 -0.06153 -0.14707 1.32070 D15 0.84890 -0.00282 -0.07707 0.01491 -0.06138 0.78753 D16 -1.45822 0.02195 0.02539 0.20007 0.08499 -1.37323 D17 -0.61583 -0.00840 -0.15955 -0.01010 -0.16225 -0.77808 D18 -1.06625 -0.00281 -0.01736 -0.00653 -0.02040 -1.08665 D19 1.08037 0.00612 0.03236 0.03377 0.04253 1.12290 D20 -3.11891 -0.00060 0.00854 -0.01005 0.00657 -3.11234 D21 3.00775 -0.02991 -0.11520 -0.16073 -0.15642 2.85133 D22 -0.07298 -0.02217 -0.09061 -0.09358 -0.10693 -0.17990 D23 -1.59476 -0.01044 -0.02089 -0.09254 -0.05077 -1.64553 D24 1.60771 -0.00270 0.00370 -0.02539 -0.00128 1.60642 D25 -0.43749 0.03279 0.06999 0.23977 0.13496 -0.30253 D26 2.76497 0.04053 0.09459 0.30692 0.18445 2.94942 D27 2.16467 -0.00578 0.03927 -0.05464 0.01538 2.18004 D28 -0.91815 0.00222 0.06334 0.01199 0.06492 -0.85323 Item Value Threshold Converged? Maximum Force 0.061181 0.000450 NO RMS Force 0.015034 0.000300 NO Maximum Displacement 0.670956 0.001800 NO RMS Displacement 0.179901 0.001200 NO Predicted change in Energy=-6.740505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331703 0.795611 -1.082096 2 6 0 -1.588915 1.895194 -0.037758 3 6 0 -0.192675 2.308086 0.667619 4 6 0 0.212973 1.002000 1.464630 5 8 0 1.376367 0.842842 1.878257 6 8 0 -2.017755 0.520657 -2.069164 7 8 0 -0.204144 0.085031 -0.690753 8 8 0 -0.717314 -0.064522 1.599176 9 1 0 0.165007 -0.313546 -1.506263 10 1 0 -0.340495 -0.973281 1.261976 11 16 0 -2.602930 3.353172 -0.733521 12 1 0 -1.653212 3.701435 -1.677813 13 1 0 -2.149755 1.401902 0.742678 14 1 0 -0.651094 3.214556 1.189291 15 1 0 0.782446 2.602901 1.174570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538142 0.000000 3 C 2.578074 1.617876 0.000000 4 C 2.985705 2.510332 1.582920 0.000000 5 O 4.012426 3.683946 2.464646 1.244952 0.000000 6 O 1.233115 2.489953 3.743769 4.206607 5.215938 7 O 1.389051 2.370798 2.605241 2.379180 3.110001 8 O 2.882104 2.698098 2.602367 1.421621 2.298847 9 H 1.910572 3.179824 3.424421 3.249488 3.776189 10 H 3.099379 3.387627 3.338036 2.061343 2.574048 11 S 2.877262 1.907357 2.977369 4.276586 5.381259 12 H 2.983632 2.440578 3.094453 4.543627 5.476819 13 H 2.089641 1.080259 2.158001 2.502723 3.746416 14 H 3.387288 2.031224 1.141918 2.391197 3.195356 15 H 3.581684 2.755711 1.137882 1.723751 1.986386 6 7 8 9 10 6 O 0.000000 7 O 2.319261 0.000000 8 O 3.935772 2.351486 0.000000 9 H 2.403581 0.979895 3.237941 0.000000 10 H 4.017655 2.225257 1.039971 2.890317 0.000000 11 S 3.185830 4.054225 4.547269 4.658693 5.274355 12 H 3.225430 4.019013 5.079075 4.410830 5.676140 13 H 2.949657 2.752140 2.221683 3.654945 3.030609 14 H 4.443240 3.678078 3.305260 4.514370 4.199968 15 H 4.764313 3.285188 3.089453 4.009210 3.749363 11 12 13 14 15 11 S 0.000000 12 H 1.383813 0.000000 13 H 2.488370 3.375379 0.000000 14 H 2.743371 3.075968 2.393984 0.000000 15 H 3.957839 3.908362 3.197927 1.558646 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576291 1.172207 -0.129722 2 6 0 0.672169 -0.309990 0.270005 3 6 0 -0.454244 -1.157887 -0.523587 4 6 0 -1.812777 -0.606975 0.073507 5 8 0 -2.893622 -0.806086 -0.511329 6 8 0 1.465517 2.024788 -0.075361 7 8 0 -0.734419 1.432204 -0.509065 8 8 0 -1.794255 0.237562 1.216932 9 1 0 -0.697711 2.207682 -1.106961 10 1 0 -2.285721 1.140440 1.059408 11 16 0 2.445340 -0.999407 0.133697 12 1 0 2.535659 -0.789868 -1.231175 13 1 0 0.351013 -0.333940 1.301142 14 1 0 -0.016982 -2.161977 -0.200197 15 1 0 -1.246089 -1.763693 -1.072000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1200835 0.9558040 0.7438530 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.4962741586 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8144. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230458. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.814308885 A.U. after 16 cycles Convg = 0.6649D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8144. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.018159189 0.013063361 0.008673327 2 6 0.037831848 0.008029024 -0.046093435 3 6 -0.037195386 -0.005214187 0.087479373 4 6 -0.017843995 -0.024342460 0.024084164 5 8 -0.000967880 0.004779955 -0.002433131 6 8 0.008505028 -0.000817324 -0.001054498 7 8 0.009381578 -0.006939817 -0.042380520 8 8 0.007342806 -0.020264966 -0.004251437 9 1 0.006671438 -0.011685604 -0.001181866 10 1 -0.011565017 0.042480192 0.020760989 11 16 0.006551718 -0.006429956 0.003623657 12 1 -0.003133780 0.000029733 0.000695670 13 1 -0.007428960 0.005829166 0.009678230 14 1 -0.005662814 -0.025417446 0.020828520 15 1 0.025672605 0.026900328 -0.078429044 ------------------------------------------------------------------- Cartesian Forces: Max 0.087479373 RMS 0.025279396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057593221 RMS 0.018404808 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.07D-02 DEPred=-6.74D-02 R= 7.53D-01 SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2610D+00 Trust test= 7.53D-01 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00270 0.00288 0.00509 0.00530 Eigenvalues --- 0.00635 0.01287 0.01792 0.03709 0.04067 Eigenvalues --- 0.04897 0.05525 0.05998 0.06906 0.09373 Eigenvalues --- 0.10476 0.13994 0.15954 0.16257 0.17287 Eigenvalues --- 0.20261 0.23669 0.24854 0.25035 0.26234 Eigenvalues --- 0.27557 0.28017 0.28814 0.29560 0.33003 Eigenvalues --- 0.36730 0.37169 0.37250 0.41916 0.43968 Eigenvalues --- 0.55228 0.61328 0.79733 0.80204 RFO step: Lambda=-7.49101617D-02 EMin= 2.44421192D-03 Quartic linear search produced a step of 0.13268. New curvilinear step failed, DQL= 5.42D+00 SP=-1.78D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-2.63D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-3.52D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-4.57D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-5.69D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-7.11D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-8.99D-02. New curvilinear step failed, DQL= 5.42D+00 SP=-1.14D-01. New curvilinear step failed, DQL= 5.43D+00 SP=-1.47D-01. New curvilinear step failed, DQL= 5.43D+00 SP=-1.26D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.11733536 RMS(Int)= 0.67830186 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.08024827 RMS(Int)= 0.68132195 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.41501386 RMS(Int)= 0.65995322 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90667 0.02276 -0.01783 0.05261 0.03641 2.94308 R2 2.33025 -0.00370 -0.00059 -0.00801 -0.00643 2.32382 R3 2.62493 0.02232 -0.01415 0.02867 0.02359 2.64851 R4 3.05734 -0.00180 -0.00394 -0.00936 -0.00244 3.05490 R5 3.60438 -0.00828 0.00809 0.01471 0.02425 3.62863 R6 2.04139 0.00413 -0.00073 0.00416 0.00489 2.04629 R7 2.99129 0.00373 0.00785 0.02499 0.03345 3.02473 R8 2.15791 -0.00839 0.00466 -0.00161 0.03050 2.18842 R9 2.15029 -0.00597 0.00472 0.00526 0.07242 2.22270 R10 2.35262 -0.00232 -0.00167 -0.00480 -0.00143 2.35119 R11 2.68647 -0.02363 0.00666 -0.01547 -0.00663 2.67984 R12 1.85173 0.00825 -0.00138 0.01223 0.01402 1.86576 R13 4.20513 0.02732 0.00107 0.16049 0.19265 4.39778 R14 1.96526 -0.05101 0.01577 -0.01789 0.00790 1.97316 R15 4.19837 -0.01656 0.02440 0.00677 0.05228 4.25065 R16 2.61503 -0.00262 0.00490 0.01088 0.01783 2.63286 A1 2.22667 -0.01456 0.01640 -0.01945 -0.00283 2.22383 A2 1.88615 0.04342 -0.02977 0.06904 0.03669 1.92285 A3 2.16890 -0.02893 0.01318 -0.05127 -0.03657 2.13233 A4 1.91150 0.02990 -0.00064 0.09275 0.09187 2.00337 A5 1.96891 -0.00960 0.00677 -0.01921 -0.01156 1.95735 A6 1.82440 -0.00090 -0.00809 -0.00063 -0.00986 1.81454 A7 2.00729 -0.01656 0.00472 -0.03274 -0.03228 1.97501 A8 1.82307 0.00361 -0.00825 -0.01508 -0.02211 1.80096 A9 1.91408 -0.00449 0.00389 -0.02364 -0.01941 1.89467 A10 1.80299 -0.00230 0.00460 0.00478 0.00785 1.81083 A11 1.62614 0.02490 0.01411 0.11063 0.13052 1.75666 A12 3.12966 0.05759 0.03793 0.28967 -0.29677 2.83289 A13 2.12685 -0.02296 -0.02322 -0.15374 -0.17532 1.95153 A14 1.33856 0.00242 -0.00165 -0.00426 0.00301 1.34158 A15 1.50557 0.02267 0.01084 0.12843 0.15843 1.66401 A16 2.10860 -0.00459 -0.00804 -0.01827 -0.02846 2.08013 A17 2.09320 -0.00464 0.01271 0.00879 0.02183 2.11503 A18 2.07620 0.00845 -0.00514 0.00476 0.00011 2.07631 A19 1.85398 0.01688 -0.00103 0.03865 0.04042 1.89440 A20 1.96900 -0.03341 0.00022 -0.08576 -0.08852 1.88048 A21 1.64730 0.00429 -0.01046 -0.01066 -0.02066 1.62664 D1 -2.72231 0.00905 -0.00833 0.01790 0.01266 -2.70964 D2 -0.46259 0.00396 0.00239 0.03579 0.03878 -0.42381 D3 1.61595 -0.00712 0.00588 -0.00335 0.00373 1.61968 D4 0.47593 0.01110 -0.00247 0.05162 0.05337 0.52930 D5 2.73564 0.00601 0.00825 0.06951 0.07949 2.81514 D6 -1.46900 -0.00507 0.01174 0.03038 0.04444 -1.42456 D7 -2.71808 -0.00572 -0.01019 -0.07255 -0.08196 -2.80004 D8 0.47782 -0.00422 -0.00461 -0.04130 -0.04494 0.43288 D9 -1.15827 -0.00675 0.00596 -0.02825 -0.01918 -1.17746 D10 2.96416 0.00991 0.02538 0.09682 0.12040 3.08456 D11 -2.72388 -0.00512 -0.00743 -0.01382 3.11479 0.39091 D12 2.88631 -0.00611 -0.00613 -0.05605 -0.05785 2.82846 D13 0.72555 0.01055 0.01329 0.06902 0.08174 0.80729 D14 1.32070 -0.00448 -0.01951 -0.04162 3.07612 -1.88637 D15 0.78753 0.00642 -0.00814 0.00240 -0.00308 0.78445 D16 -1.37323 0.02308 0.01128 0.12747 0.13651 -1.23672 D17 -0.77808 0.00806 -0.02153 0.01683 3.13089 2.35281 D18 -1.08665 -0.00886 -0.00271 -0.03004 -0.03230 -1.11895 D19 1.12290 0.01017 0.00564 0.05465 0.05829 1.18120 D20 -3.11234 0.00094 0.00087 -0.00246 -0.00149 -3.11384 D21 2.85133 -0.03032 -0.02075 -0.13267 -0.15153 2.69979 D22 -0.17990 -0.02252 -0.01419 -0.08292 -0.09639 -0.27629 D23 -1.64553 -0.00979 -0.00674 -0.05071 -0.05934 -1.70487 D24 1.60642 -0.00199 -0.00017 -0.00096 -0.00420 1.60223 D25 -0.30253 0.02887 0.01791 0.16498 0.17801 -0.12452 D26 2.94942 0.03667 0.02447 0.21472 0.23316 -3.10060 D27 2.18004 -0.01976 0.00204 -0.07479 -0.06733 2.11272 D28 -0.85323 -0.01130 0.00861 -0.02450 -0.01049 -0.86372 Item Value Threshold Converged? Maximum Force 0.057593 0.000450 NO RMS Force 0.018405 0.000300 NO Maximum Displacement 0.422792 0.001800 NO RMS Displacement 0.117335 0.001200 NO Predicted change in Energy=-9.158958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314782 0.802315 -1.169416 2 6 0 -1.566421 1.879206 -0.072829 3 6 0 -0.244782 2.350808 0.729797 4 6 0 0.179201 1.050869 1.561890 5 8 0 1.368063 0.907942 1.899823 6 8 0 -1.996850 0.579235 -2.168021 7 8 0 -0.230315 -0.009408 -0.809791 8 8 0 -0.722117 -0.028024 1.748051 9 1 0 0.109203 -0.457473 -1.621430 10 1 0 -0.280550 -0.884548 1.346013 11 16 0 -2.616455 3.347488 -0.727584 12 1 0 -1.642167 3.737247 -1.644096 13 1 0 -2.139680 1.354985 0.681578 14 1 0 -0.691124 3.172444 1.413023 15 1 0 0.875577 2.568950 1.013819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557408 0.000000 3 C 2.673900 1.616585 0.000000 4 C 3.123107 2.530938 1.600620 0.000000 5 O 4.077873 3.666867 2.460101 1.244195 0.000000 6 O 1.229712 2.503003 3.821723 4.343946 5.289427 7 O 1.401533 2.427995 2.818007 2.629974 3.276942 8 O 3.090684 2.768750 2.631260 1.418111 2.295195 9 H 1.954256 3.265877 3.679677 3.523283 3.980994 10 H 3.200395 3.362278 3.293711 2.000953 2.497529 11 S 2.892658 1.920189 2.956715 4.281570 5.360134 12 H 2.991041 2.434530 3.083872 4.562057 5.442961 13 H 2.100495 1.082849 2.141174 2.498928 3.740084 14 H 3.560259 2.155542 1.158060 2.297979 3.099226 15 H 3.561627 2.760417 1.176205 1.757809 1.945892 6 7 8 9 10 6 O 0.000000 7 O 2.304764 0.000000 8 O 4.162850 2.604759 0.000000 9 H 2.410183 0.987316 3.496988 0.000000 10 H 4.175737 2.327205 1.044150 3.023246 0.000000 11 S 3.181508 4.119365 4.594710 4.765071 5.259884 12 H 3.220767 4.089843 5.150769 4.545711 5.670604 13 H 2.956755 2.780544 2.249347 3.694093 2.985522 14 H 4.610154 3.908635 3.218105 4.798409 4.078265 15 H 4.725876 3.346113 3.136239 4.085474 3.656997 11 12 13 14 15 11 S 0.000000 12 H 1.393249 0.000000 13 H 2.486588 3.366222 0.000000 14 H 2.884395 3.251070 2.436490 0.000000 15 H 3.979056 3.842976 3.267395 1.725723 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662848 1.205726 -0.121177 2 6 0 0.643915 -0.310951 0.232171 3 6 0 -0.488233 -1.171751 -0.536343 4 6 0 -1.862788 -0.621245 0.071541 5 8 0 -2.903894 -0.711177 -0.603761 6 8 0 1.614067 1.980570 -0.037573 7 8 0 -0.627974 1.641468 -0.450118 8 8 0 -1.883911 0.139680 1.268029 9 1 0 -0.554507 2.482646 -0.961796 10 1 0 -2.312861 1.065997 1.048506 11 16 0 2.391538 -1.099929 0.129934 12 1 0 2.499274 -0.872983 -1.240479 13 1 0 0.314793 -0.334914 1.263513 14 1 0 -0.244171 -2.236912 -0.152977 15 1 0 -1.287893 -1.519975 -1.325482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9831414 0.9398111 0.7226759 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6658658798 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8072. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230750. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.869159914 A.U. after 15 cycles Convg = 0.4350D-08 -V/T = 2.0198 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8072. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.006729268 0.008675428 0.014728943 2 6 0.036437316 0.012626338 -0.032271637 3 6 -0.012047748 -0.015823866 0.095978821 4 6 -0.008784237 -0.017617540 0.008068094 5 8 -0.001601146 0.002307691 0.002240610 6 8 0.003860424 0.002655794 -0.003910656 7 8 0.007140011 0.002877457 -0.018063239 8 8 0.015832454 -0.019493413 -0.022317828 9 1 -0.001183738 -0.005915787 0.004031770 10 1 -0.019122078 0.035845163 0.024214395 11 16 0.011821897 -0.007789948 -0.000086484 12 1 -0.006463258 0.000308856 0.002940862 13 1 -0.007814865 0.003367766 0.007002425 14 1 0.006129585 -0.026541776 -0.009556313 15 1 -0.017475348 0.024517837 -0.072999764 ------------------------------------------------------------------- Cartesian Forces: Max 0.095978821 RMS 0.023200276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046195695 RMS 0.012767559 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.49D-02 DEPred=-9.16D-02 R= 5.99D-01 SS= 1.41D+00 RLast= 5.42D+00 DXNew= 2.4000D+00 1.6266D+01 Trust test= 5.99D-01 RLast= 5.42D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01214 0.00259 0.00324 0.00551 0.00595 Eigenvalues --- 0.00635 0.01283 0.01367 0.02428 0.03548 Eigenvalues --- 0.04564 0.05575 0.05983 0.07093 0.07960 Eigenvalues --- 0.10275 0.14055 0.15060 0.15996 0.16175 Eigenvalues --- 0.18998 0.20263 0.24116 0.24805 0.24990 Eigenvalues --- 0.26441 0.27559 0.28061 0.28838 0.29561 Eigenvalues --- 0.36431 0.37127 0.37187 0.38890 0.42149 Eigenvalues --- 0.55125 0.56224 0.79728 0.80198 RFO step: Lambda=-7.47096739D-02 EMin=-1.21358834D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18826505 RMS(Int)= 0.07681976 Iteration 2 RMS(Cart)= 0.07508337 RMS(Int)= 0.03473643 Iteration 3 RMS(Cart)= 0.02185214 RMS(Int)= 0.02356576 Iteration 4 RMS(Cart)= 0.00202111 RMS(Int)= 0.02351830 Iteration 5 RMS(Cart)= 0.00014369 RMS(Int)= 0.02351813 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.02351812 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.02351812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94308 -0.00727 0.00000 -0.06445 -0.06556 2.87751 R2 2.32382 0.00055 0.00000 0.01278 0.01278 2.33660 R3 2.64851 0.00755 0.00000 0.02040 0.02108 2.66960 R4 3.05490 -0.01785 0.00000 -0.09908 -0.11239 2.94252 R5 3.62863 -0.00963 0.00000 -0.06614 -0.06614 3.56249 R6 2.04629 0.00314 0.00000 0.00408 0.01001 2.05630 R7 3.02473 0.00654 0.00000 0.00037 -0.02023 3.00451 R8 2.18842 -0.02683 0.00000 -0.10711 -0.10711 2.08131 R9 2.22270 -0.02973 0.00000 -0.11008 -0.11008 2.11262 R10 2.35119 -0.00119 0.00000 0.00677 0.00677 2.35796 R11 2.67984 -0.01282 0.00000 -0.01821 -0.02130 2.65854 R12 1.86576 -0.00104 0.00000 -0.01519 -0.01519 1.85056 R13 4.39778 0.01088 0.00000 0.03373 0.03620 4.43398 R14 1.97316 -0.04620 0.00000 -0.09623 -0.09592 1.87724 R15 4.25065 -0.01443 0.00000 -0.13660 -0.11559 4.13506 R16 2.63286 -0.00637 0.00000 -0.04579 -0.04579 2.58706 A1 2.22383 -0.00165 0.00000 -0.00441 -0.00327 2.22057 A2 1.92285 0.00621 0.00000 -0.00743 -0.01012 1.91273 A3 2.13233 -0.00450 0.00000 0.01430 0.01540 2.14773 A4 2.00337 -0.00353 0.00000 -0.08330 -0.08172 1.92165 A5 1.95735 0.00356 0.00000 0.03413 0.03237 1.98972 A6 1.81454 0.00231 0.00000 0.01747 0.01931 1.83385 A7 1.97501 -0.00210 0.00000 0.00458 0.00777 1.98278 A8 1.80096 0.00838 0.00000 0.08435 0.07415 1.87511 A9 1.89467 -0.00839 0.00000 -0.05168 -0.04541 1.84926 A10 1.81083 -0.00278 0.00000 -0.02531 -0.01248 1.79835 A11 1.75666 0.01764 0.00000 0.19051 0.14781 1.90447 A12 2.83289 -0.04227 0.00000 -0.51392 -0.53742 2.29547 A13 1.95153 -0.00999 0.00000 0.06169 0.07100 2.02253 A14 1.34158 0.01021 0.00000 0.17296 0.29450 1.63608 A15 1.66401 0.01947 0.00000 0.21120 0.13886 1.80286 A16 2.08013 0.00033 0.00000 0.02673 0.04478 2.12491 A17 2.11503 -0.00277 0.00000 -0.03273 -0.07120 2.04384 A18 2.07631 0.00250 0.00000 0.01550 0.03349 2.10980 A19 1.89440 0.00763 0.00000 0.02184 0.02184 1.91624 A20 1.88048 -0.00507 0.00000 0.01829 0.01482 1.89530 A21 1.62664 0.00823 0.00000 0.07973 0.07973 1.70637 D1 -2.70964 0.00624 0.00000 0.07008 0.06430 -2.64534 D2 -0.42381 0.00332 0.00000 0.03134 0.03048 -0.39333 D3 1.61968 -0.00353 0.00000 -0.00303 0.00398 1.62365 D4 0.52930 0.00566 0.00000 0.04080 0.03637 0.56567 D5 2.81514 0.00275 0.00000 0.00207 0.00255 2.81768 D6 -1.42456 -0.00410 0.00000 -0.03231 -0.02396 -1.44852 D7 -2.80004 -0.00489 0.00000 -0.03847 -0.03893 -2.83898 D8 0.43288 -0.00557 0.00000 -0.06479 -0.06432 0.36856 D9 -1.17746 -0.00481 0.00000 -0.00271 0.02570 -1.15176 D10 3.08456 0.00050 0.00000 -0.13018 -0.11170 2.97286 D11 0.39091 0.01016 0.00000 0.36681 0.32702 0.71792 D12 2.82846 -0.00459 0.00000 0.02273 0.04720 2.87565 D13 0.80729 0.00071 0.00000 -0.10474 -0.09020 0.71709 D14 -1.88637 0.01038 0.00000 0.39225 0.34852 -1.53785 D15 0.78445 0.00136 0.00000 0.03135 0.05177 0.83622 D16 -1.23672 0.00667 0.00000 -0.09612 -0.08563 -1.32234 D17 2.35281 0.01633 0.00000 0.40087 0.35309 2.70590 D18 -1.11895 0.00152 0.00000 0.03075 0.03090 -1.08806 D19 1.18120 -0.00213 0.00000 -0.05212 -0.04848 1.13272 D20 -3.11384 0.00177 0.00000 0.02163 0.01784 -3.09600 D21 2.69979 -0.01819 0.00000 -0.24110 -0.22018 2.47961 D22 -0.27629 -0.01892 0.00000 -0.30927 -0.28322 -0.55952 D23 -1.70487 -0.00324 0.00000 -0.01215 -0.02038 -1.72525 D24 1.60223 -0.00396 0.00000 -0.08032 -0.08342 1.51881 D25 -0.12452 0.02456 0.00000 0.27513 0.26210 0.13758 D26 -3.10060 0.02384 0.00000 0.20696 0.19905 -2.90155 D27 2.11272 -0.00289 0.00000 -0.02299 -0.02714 2.08557 D28 -0.86372 -0.00342 0.00000 -0.09207 -0.09077 -0.95449 Item Value Threshold Converged? Maximum Force 0.046196 0.000450 NO RMS Force 0.012768 0.000300 NO Maximum Displacement 1.128237 0.001800 NO RMS Displacement 0.238439 0.001200 NO Predicted change in Energy=-7.814720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181667 0.844553 -1.099241 2 6 0 -1.571347 1.840452 -0.015271 3 6 0 -0.306142 2.305132 0.764426 4 6 0 0.171104 0.977500 1.497544 5 8 0 1.380102 0.697246 1.626896 6 8 0 -1.762969 0.640095 -2.171229 7 8 0 -0.070426 0.086136 -0.668379 8 8 0 -0.827137 0.065011 1.884946 9 1 0 0.352622 -0.348460 -1.437235 10 1 0 -0.663574 -0.798690 1.422237 11 16 0 -2.643636 3.263501 -0.630949 12 1 0 -1.744330 3.806459 -1.508816 13 1 0 -2.192282 1.276060 0.677525 14 1 0 -0.576263 3.146685 1.421592 15 1 0 0.722746 2.570358 0.416782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522714 0.000000 3 C 2.524498 1.557112 0.000000 4 C 2.931033 2.463621 1.589916 0.000000 5 O 3.743819 3.565766 2.484467 1.247779 0.000000 6 O 1.236477 2.475022 3.675971 4.161055 4.930306 7 O 1.412690 2.399362 2.651874 2.354589 2.783123 8 O 3.104633 2.704970 2.558348 1.406841 2.310457 9 H 1.972704 3.242680 3.510390 3.225531 3.396781 10 H 3.053935 3.139355 3.192834 1.963978 2.540929 11 S 2.864954 1.885188 2.886073 4.204645 5.279583 12 H 3.042569 2.475032 3.080583 4.550835 5.409434 13 H 2.089124 1.088147 2.150364 2.519357 3.741425 14 H 3.467120 2.181974 1.101382 2.295580 3.141539 15 H 2.983876 2.445874 1.117950 2.002387 2.324875 6 7 8 9 10 6 O 0.000000 7 O 2.330264 0.000000 8 O 4.202268 2.663180 0.000000 9 H 2.447797 0.979277 3.549602 0.000000 10 H 4.023900 2.346363 0.993393 3.067889 0.000000 11 S 3.167065 4.088821 4.456426 4.761714 4.963629 12 H 3.234965 4.165224 5.133936 4.654641 5.564755 13 H 2.950281 2.780225 2.188179 3.686164 2.682561 14 H 4.538681 3.740429 3.126395 4.609963 3.946341 15 H 4.074616 2.824545 3.291566 3.477624 3.779326 11 12 13 14 15 11 S 0.000000 12 H 1.369016 0.000000 13 H 2.421930 3.373969 0.000000 14 H 2.915578 3.222883 2.581547 0.000000 15 H 3.593148 3.364868 3.200091 1.740466 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505894 1.187165 -0.046487 2 6 0 0.660139 -0.301794 0.232560 3 6 0 -0.367407 -1.113456 -0.610026 4 6 0 -1.765458 -0.664797 -0.000114 5 8 0 -2.770938 -0.493991 -0.718992 6 8 0 1.382394 2.056375 0.024900 7 8 0 -0.847802 1.479011 -0.325821 8 8 0 -1.793984 -0.344054 1.369379 9 1 0 -0.914824 2.350406 -0.767591 10 1 0 -2.081124 0.601890 1.467219 11 16 0 2.429995 -0.931968 0.076284 12 1 0 2.609943 -0.650861 -1.251422 13 1 0 0.390948 -0.422762 1.279922 14 1 0 -0.130785 -2.186270 -0.531768 15 1 0 -0.710459 -1.002349 -1.668224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0970004 0.9726173 0.7750933 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.6983921989 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1588 LenP2D= 8139. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230454. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.935642341 A.U. after 16 cycles Convg = 0.9393D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1588 LenP2D= 8139. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.012598080 -0.002038552 -0.007817492 2 6 0.022634035 0.016232610 -0.017739562 3 6 0.012781738 -0.028073380 0.040269405 4 6 0.027083722 0.009481447 0.011583635 5 8 -0.017935707 0.007277751 0.003974469 6 8 0.011563900 0.000308776 0.004730682 7 8 -0.008790298 0.003345954 -0.020656266 8 8 -0.003526920 -0.000671409 -0.011467059 9 1 0.002220065 -0.008054033 -0.001328417 10 1 0.001505400 0.004637564 0.013685870 11 16 -0.006655491 -0.001384956 0.002134349 12 1 0.003526037 0.000101497 -0.002668740 13 1 -0.004421558 0.004555259 0.005953307 14 1 -0.003129954 -0.009602929 0.005713246 15 1 -0.024256890 0.003884401 -0.026367425 ------------------------------------------------------------------- Cartesian Forces: Max 0.040269405 RMS 0.013261023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034035878 RMS 0.011391834 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.65D-02 DEPred=-7.81D-02 R= 8.51D-01 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 4.0363D+00 3.2618D+00 Trust test= 8.51D-01 RLast= 1.09D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10575 0.00244 0.00373 0.00552 0.00634 Eigenvalues --- 0.00730 0.01309 0.01430 0.02466 0.03851 Eigenvalues --- 0.04391 0.05283 0.05606 0.06810 0.08178 Eigenvalues --- 0.09937 0.12443 0.15904 0.16156 0.16990 Eigenvalues --- 0.18560 0.21749 0.24006 0.24826 0.25078 Eigenvalues --- 0.26815 0.27579 0.28700 0.28840 0.31745 Eigenvalues --- 0.33934 0.37068 0.37277 0.38355 0.42918 Eigenvalues --- 0.52265 0.55341 0.79945 0.80927 RFO step: Lambda=-1.17810062D-01 EMin=-1.05747691D-01 Quartic linear search produced a step of 0.20897. Iteration 1 RMS(Cart)= 0.21454822 RMS(Int)= 0.04161310 Iteration 2 RMS(Cart)= 0.04611659 RMS(Int)= 0.01131863 Iteration 3 RMS(Cart)= 0.00205074 RMS(Int)= 0.01117145 Iteration 4 RMS(Cart)= 0.00006608 RMS(Int)= 0.01117144 Iteration 5 RMS(Cart)= 0.00000377 RMS(Int)= 0.01117144 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.01117144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87751 0.01256 -0.01370 0.05841 0.03365 2.91116 R2 2.33660 -0.00959 0.00267 -0.02020 -0.01753 2.31907 R3 2.66960 -0.00474 0.00441 0.06895 0.07652 2.74612 R4 2.94252 0.00332 -0.02349 -0.10068 -0.12826 2.81426 R5 3.56249 0.00098 -0.01382 -0.01233 -0.02615 3.53634 R6 2.05630 0.00544 0.00209 0.04091 0.04215 2.09845 R7 3.00451 -0.02261 -0.00423 -0.01130 -0.02153 2.98297 R8 2.08131 -0.00316 -0.02238 -0.13197 -0.15435 1.92696 R9 2.11262 -0.01320 -0.02300 -0.15362 -0.17663 1.93599 R10 2.35796 -0.01860 0.00142 -0.03033 -0.02892 2.32904 R11 2.65854 -0.01206 -0.00445 -0.10459 -0.11473 2.54382 R12 1.85056 0.00558 -0.00317 0.02144 0.01827 1.86883 R13 4.43398 0.01671 0.00757 0.29056 0.31393 4.74791 R14 1.87724 -0.00801 -0.02004 -0.20871 -0.22245 1.65479 R15 4.13506 0.00529 -0.02415 -0.03810 -0.06626 4.06880 R16 2.58706 0.00408 -0.00957 0.00000 -0.00957 2.57749 A1 2.22057 0.00157 -0.00068 -0.01494 -0.00481 2.21576 A2 1.91273 0.01160 -0.00211 0.12031 0.09149 2.00422 A3 2.14773 -0.01360 0.00322 -0.11203 -0.09794 2.04979 A4 1.92165 0.03404 -0.01708 0.18995 0.15304 2.07468 A5 1.98972 -0.01162 0.00676 -0.02628 -0.00348 1.98624 A6 1.83385 -0.00800 0.00404 -0.02105 -0.02598 1.80787 A7 1.98278 -0.01406 0.00162 -0.07960 -0.07612 1.90666 A8 1.87511 -0.00673 0.01550 0.00428 0.02156 1.89668 A9 1.84926 0.00526 -0.00949 -0.07513 -0.09001 1.75925 A10 1.79835 0.02507 -0.00261 0.11321 0.10434 1.90269 A11 1.90447 -0.00581 0.03089 0.12646 0.15668 2.06115 A12 2.29547 -0.02296 -0.11230 -0.21373 -0.32136 1.97411 A13 2.02253 -0.01309 0.01484 -0.41148 -0.37387 1.64867 A14 1.63608 0.00091 0.06154 0.02862 0.12223 1.75830 A15 1.80286 0.01388 0.02902 0.21413 0.24676 2.04962 A16 2.12491 0.01047 0.00936 0.02526 0.03441 2.15933 A17 2.04384 -0.02084 -0.01488 -0.09134 -0.11469 1.92914 A18 2.10980 0.00984 0.00700 0.05577 0.06351 2.17331 A19 1.91624 0.00743 0.00456 0.10649 0.11105 2.02729 A20 1.89530 -0.01769 0.00310 -0.17290 -0.18051 1.71479 A21 1.70637 -0.00421 0.01666 -0.00526 0.01140 1.71777 D1 -2.64534 0.00394 0.01344 0.02909 0.03865 -2.60669 D2 -0.39333 0.00454 0.00637 0.06300 0.07103 -0.32230 D3 1.62365 -0.00002 0.00083 -0.05432 -0.05235 1.57130 D4 0.56567 0.01131 0.00760 0.13982 0.15034 0.71601 D5 2.81768 0.01191 0.00053 0.17374 0.18273 3.00041 D6 -1.44852 0.00735 -0.00501 0.05641 0.05934 -1.38918 D7 -2.83898 -0.00747 -0.00814 -0.11282 -0.12154 -2.96052 D8 0.36856 -0.00113 -0.01344 -0.01171 -0.02457 0.34399 D9 -1.15176 -0.00268 0.00537 -0.13936 -0.10353 -1.25529 D10 2.97286 0.00134 -0.02334 0.21490 0.20330 -3.10702 D11 0.71792 0.01182 0.06834 -0.09552 -0.03261 0.68531 D12 2.87565 -0.00446 0.00986 -0.20127 -0.16716 2.70849 D13 0.71709 -0.00045 -0.01885 0.15299 0.13967 0.85676 D14 -1.53785 0.01003 0.07283 -0.15743 -0.09624 -1.63409 D15 0.83622 0.00148 0.01082 -0.06580 -0.03209 0.80413 D16 -1.32234 0.00549 -0.01789 0.28846 0.27474 -1.04760 D17 2.70590 0.01597 0.07378 -0.02196 0.03883 2.74473 D18 -1.08806 -0.01201 0.00646 -0.07585 -0.06532 -1.15338 D19 1.13272 0.01310 -0.01013 0.09754 0.07838 1.21109 D20 -3.09600 0.00049 0.00373 0.01042 0.01910 -3.07689 D21 2.47961 -0.00171 -0.04601 -0.00956 -0.04664 2.43297 D22 -0.55952 0.00366 -0.05918 0.10105 0.06328 -0.49624 D23 -1.72525 0.00128 -0.00426 0.00380 0.00034 -1.72491 D24 1.51881 0.00665 -0.01743 0.11441 0.11026 1.62907 D25 0.13758 0.01467 0.05477 0.17313 0.21489 0.35246 D26 -2.90155 0.02004 0.04160 0.28374 0.32481 -2.57674 D27 2.08557 -0.00347 -0.00567 -0.01512 -0.03882 2.04675 D28 -0.95449 0.00179 -0.01897 0.09628 0.07409 -0.88040 Item Value Threshold Converged? Maximum Force 0.034036 0.000450 NO RMS Force 0.011392 0.000300 NO Maximum Displacement 0.616118 0.001800 NO RMS Displacement 0.236867 0.001200 NO Predicted change in Energy=-1.200738D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140416 0.856773 -1.232325 2 6 0 -1.465704 1.801034 -0.059398 3 6 0 -0.351817 2.292571 0.798208 4 6 0 0.170799 1.102884 1.694448 5 8 0 1.362773 0.895992 1.929802 6 8 0 -1.745435 0.766216 -2.296172 7 8 0 -0.146421 -0.161696 -0.938327 8 8 0 -0.817925 0.220656 1.931443 9 1 0 0.194363 -0.674496 -1.712223 10 1 0 -0.463682 -0.474762 1.534309 11 16 0 -2.562585 3.241824 -0.531541 12 1 0 -1.696134 3.888373 -1.363165 13 1 0 -2.162177 1.206425 0.568670 14 1 0 -0.583764 2.892189 1.589695 15 1 0 0.494926 2.518054 0.267405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540519 0.000000 3 C 2.608921 1.489241 0.000000 4 C 3.216498 2.498305 1.578521 0.000000 5 O 4.033180 3.574394 2.484101 1.232476 0.000000 6 O 1.227199 2.480374 3.721171 4.439633 5.247537 7 O 1.453183 2.522961 3.013498 2.937907 3.409184 8 O 3.243158 2.623100 2.407137 1.346130 2.282876 9 H 2.087276 3.408210 3.924801 3.842531 4.134726 10 H 3.144077 2.953506 2.865745 1.707975 2.317610 11 S 2.863936 1.871349 2.748965 4.123285 5.193223 12 H 3.084889 2.471820 3.004214 4.537993 5.399526 13 H 2.099961 1.110452 2.123629 2.592464 3.791347 14 H 3.523716 2.165166 1.019702 1.944723 2.808821 15 H 2.771892 2.113051 1.024484 2.035734 2.479477 6 7 8 9 10 6 O 0.000000 7 O 2.293820 0.000000 8 O 4.362411 2.971984 0.000000 9 H 2.485852 0.988944 3.886171 0.000000 10 H 4.225577 2.512488 0.875677 3.318567 0.000000 11 S 3.148062 4.193719 4.270549 4.932781 4.741956 12 H 3.258957 4.357197 5.007778 4.951322 5.380636 13 H 2.928272 2.864624 2.153115 3.780690 2.577544 14 H 4.579214 3.988531 2.703462 4.922335 3.369547 15 H 3.828848 3.007686 3.125801 3.768506 3.388351 11 12 13 14 15 11 S 0.000000 12 H 1.363950 0.000000 13 H 2.348114 3.337967 0.000000 14 H 2.921921 3.308948 2.525010 0.000000 15 H 3.241995 3.055696 2.978477 1.746998 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732738 1.222249 -0.072408 2 6 0 0.570774 -0.290850 0.167379 3 6 0 -0.482105 -1.029251 -0.583652 4 6 0 -1.898149 -0.627298 -0.013580 5 8 0 -2.889057 -0.430169 -0.719441 6 8 0 1.769361 1.874578 0.004387 7 8 0 -0.514596 1.958363 -0.190874 8 8 0 -1.803274 -0.277705 1.282896 9 1 0 -0.440563 2.894462 -0.501115 10 1 0 -2.060680 0.555876 1.207429 11 16 0 2.177432 -1.246075 0.077149 12 1 0 2.447981 -1.057322 -1.246307 13 1 0 0.348041 -0.360485 1.253033 14 1 0 -0.599433 -2.024126 -0.393257 15 1 0 -0.573267 -0.720853 -1.556353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8741164 0.9978514 0.7414635 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0722945006 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8090. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230600. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.907619077 A.U. after 16 cycles Convg = 0.7438D-08 -V/T = 2.0177 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8090. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.009925745 -0.027983610 -0.005508945 2 6 -0.027335211 -0.006379335 -0.002801500 3 6 0.016507920 -0.087201505 0.024671664 4 6 0.027807659 0.042619131 -0.040009975 5 8 0.000794499 -0.000104944 0.010260943 6 8 -0.001209352 0.010543169 -0.005398642 7 8 -0.002936406 0.024707190 0.017476974 8 8 -0.062205774 0.079232968 0.067290171 9 1 -0.011423935 0.006591806 0.000452548 10 1 0.038029158 -0.143813325 -0.050989073 11 16 -0.014635541 0.004850594 -0.006445816 12 1 0.005091293 0.002351540 -0.004047093 13 1 0.005759726 0.004806043 -0.004813138 14 1 -0.025218517 0.059559012 0.026468268 15 1 0.041048735 0.030221267 -0.026606387 ------------------------------------------------------------------- Cartesian Forces: Max 0.143813325 RMS 0.037632784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.150526543 RMS 0.026163760 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.80D-02 DEPred=-1.20D-01 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.09D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65109. Iteration 1 RMS(Cart)= 0.13711998 RMS(Int)= 0.01332338 Iteration 2 RMS(Cart)= 0.01807853 RMS(Int)= 0.00203390 Iteration 3 RMS(Cart)= 0.00018547 RMS(Int)= 0.00202874 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00202874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91116 -0.01119 -0.02191 0.00000 -0.02008 2.89108 R2 2.31907 0.00450 0.01141 0.00000 0.01141 2.33048 R3 2.74612 -0.02923 -0.04982 0.00000 -0.05069 2.69543 R4 2.81426 0.02152 0.08351 0.00000 0.08367 2.89793 R5 3.53634 0.01379 0.01703 0.00000 0.01703 3.55336 R6 2.09845 -0.00632 -0.02744 0.00000 -0.02718 2.07127 R7 2.98297 0.00269 0.01402 0.00000 0.01520 2.99817 R8 1.92696 0.06130 0.10050 0.00000 0.10050 2.02746 R9 1.93599 0.05436 0.11500 0.00000 0.11500 2.05099 R10 2.32904 0.00275 0.01883 0.00000 0.01883 2.34787 R11 2.54382 0.06543 0.07470 0.00000 0.07652 2.62034 R12 1.86883 -0.00771 -0.01190 0.00000 -0.01190 1.85694 R13 4.74791 -0.00550 -0.20440 0.00000 -0.20769 4.54022 R14 1.65479 0.15053 0.14484 0.00000 0.14404 1.79883 R15 4.06880 0.01221 0.04314 0.00000 0.04414 4.11294 R16 2.57749 0.00681 0.00623 0.00000 0.00623 2.58372 A1 2.21576 0.00283 0.00313 0.00000 0.00144 2.21719 A2 2.00422 -0.02186 -0.05957 0.00000 -0.05504 1.94919 A3 2.04979 0.01972 0.06377 0.00000 0.06209 2.11189 A4 2.07468 -0.01046 -0.09964 0.00000 -0.09656 1.97813 A5 1.98624 -0.00954 0.00227 0.00000 -0.00101 1.98522 A6 1.80787 0.00813 0.01692 0.00000 0.01932 1.82719 A7 1.90666 0.01762 0.04956 0.00000 0.05018 1.95683 A8 1.89668 -0.00689 -0.01404 0.00000 -0.01457 1.88210 A9 1.75925 0.00216 0.05861 0.00000 0.05957 1.81882 A10 1.90269 -0.00736 -0.06794 0.00000 -0.06688 1.83582 A11 2.06115 -0.01444 -0.10201 0.00000 -0.10319 1.95796 A12 1.97411 0.00512 0.20924 0.00000 0.20726 2.18137 A13 1.64867 0.01937 0.24342 0.00000 0.23907 1.88773 A14 1.75830 0.00784 -0.07958 0.00000 -0.08257 1.67574 A15 2.04962 -0.00380 -0.16066 0.00000 -0.16463 1.88500 A16 2.15933 0.00165 -0.02241 0.00000 -0.02186 2.13747 A17 1.92914 0.01470 0.07468 0.00000 0.07549 2.00464 A18 2.17331 -0.01276 -0.04135 0.00000 -0.04089 2.13243 A19 2.02729 -0.01862 -0.07230 0.00000 -0.07230 1.95498 A20 1.71479 0.06295 0.11753 0.00000 0.12137 1.83617 A21 1.71777 -0.00299 -0.00742 0.00000 -0.00742 1.71035 D1 -2.60669 -0.00204 -0.02516 0.00000 -0.02470 -2.63140 D2 -0.32230 0.00372 -0.04625 0.00000 -0.04667 -0.36897 D3 1.57130 0.00684 0.03409 0.00000 0.03396 1.60527 D4 0.71601 -0.00843 -0.09789 0.00000 -0.09920 0.61682 D5 3.00041 -0.00266 -0.11897 0.00000 -0.12116 2.87925 D6 -1.38918 0.00045 -0.03864 0.00000 -0.04053 -1.42971 D7 -2.96052 -0.00110 0.07913 0.00000 0.07939 -2.88113 D8 0.34399 -0.00550 0.01600 0.00000 0.01574 0.35973 D9 -1.25529 -0.00182 0.06741 0.00000 0.06218 -1.19311 D10 -3.10702 -0.01370 -0.13237 0.00000 -0.13421 3.04195 D11 0.68531 0.00607 0.02123 0.00000 0.02063 0.70594 D12 2.70849 0.00395 0.10884 0.00000 0.10486 2.81335 D13 0.85676 -0.00792 -0.09094 0.00000 -0.09153 0.76523 D14 -1.63409 0.01184 0.06266 0.00000 0.06331 -1.57078 D15 0.80413 -0.00364 0.02089 0.00000 0.01691 0.82104 D16 -1.04760 -0.01552 -0.17888 0.00000 -0.17948 -1.22709 D17 2.74473 0.00425 -0.02528 0.00000 -0.02464 2.72009 D18 -1.15338 0.00472 0.04253 0.00000 0.04206 -1.11132 D19 1.21109 -0.00210 -0.05103 0.00000 -0.04933 1.16177 D20 -3.07689 -0.00233 -0.01244 0.00000 -0.01368 -3.09057 D21 2.43297 0.01269 0.03037 0.00000 0.02912 2.46208 D22 -0.49624 -0.00336 -0.04120 0.00000 -0.04504 -0.54127 D23 -1.72491 0.00334 -0.00022 0.00000 -0.00093 -1.72584 D24 1.62907 -0.01272 -0.07179 0.00000 -0.07509 1.55398 D25 0.35246 0.00597 -0.13991 0.00000 -0.13752 0.21494 D26 -2.57674 -0.01009 -0.21148 0.00000 -0.21168 -2.78842 D27 2.04675 0.02200 0.02528 0.00000 0.02890 2.07565 D28 -0.88040 0.00364 -0.04824 0.00000 -0.04775 -0.92815 Item Value Threshold Converged? Maximum Force 0.150527 0.000450 NO RMS Force 0.026164 0.000300 NO Maximum Displacement 0.403764 0.001800 NO RMS Displacement 0.149496 0.001200 NO Predicted change in Energy=-1.129836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170666 0.849037 -1.151998 2 6 0 -1.534815 1.825924 -0.032331 3 6 0 -0.322315 2.301413 0.777252 4 6 0 0.174486 1.021378 1.572167 5 8 0 1.378829 0.766227 1.739833 6 8 0 -1.764169 0.690082 -2.221281 7 8 0 -0.095149 -0.008303 -0.774187 8 8 0 -0.825230 0.123607 1.914664 9 1 0 0.297928 -0.468972 -1.548057 10 1 0 -0.592634 -0.688425 1.475780 11 16 0 -2.614012 3.258006 -0.598217 12 1 0 -1.724903 3.836987 -1.460559 13 1 0 -2.182073 1.250232 0.639234 14 1 0 -0.583668 3.058040 1.491597 15 1 0 0.645192 2.556803 0.356932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529891 0.000000 3 C 2.559512 1.533517 0.000000 4 C 3.043059 2.478592 1.586565 0.000000 5 O 3.856094 3.571112 2.485406 1.242439 0.000000 6 O 1.233240 2.476740 3.696828 4.272983 5.057139 7 O 1.426362 2.446912 2.791659 2.576494 3.015427 8 O 3.170171 2.681825 2.507881 1.386625 2.302477 9 H 2.012654 3.304984 3.669714 3.460084 3.674817 10 H 3.098890 3.079619 3.082231 1.876483 2.464225 11 S 2.862351 1.880359 2.838813 4.181960 5.255303 12 H 3.054544 2.473933 3.055002 4.553324 5.413430 13 H 2.095808 1.096067 2.140732 2.544820 3.758404 14 H 3.494690 2.178336 1.072883 2.174691 3.027444 15 H 2.913875 2.331982 1.085339 2.013924 2.378402 6 7 8 9 10 6 O 0.000000 7 O 2.316776 0.000000 8 O 4.278848 2.789326 0.000000 9 H 2.459448 0.982650 3.688234 0.000000 10 H 4.115949 2.402583 0.951902 3.159881 0.000000 11 S 3.154489 4.128487 4.397586 4.824101 4.895074 12 H 3.237785 4.232430 5.098111 4.758234 5.512121 13 H 2.944649 2.817254 2.176472 3.726970 2.642823 14 H 4.559197 3.843812 2.974598 4.738832 3.746509 15 H 3.992098 2.899535 3.241776 3.592337 3.649046 11 12 13 14 15 11 S 0.000000 12 H 1.367248 0.000000 13 H 2.397710 3.362951 0.000000 14 H 2.920549 3.259510 2.559217 0.000000 15 H 3.467910 3.249537 3.127339 1.746082 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585914 1.208980 -0.048460 2 6 0 0.628068 -0.298544 0.208755 3 6 0 -0.406273 -1.083243 -0.607369 4 6 0 -1.814068 -0.661520 -0.009497 5 8 0 -2.814460 -0.479589 -0.723481 6 8 0 1.526352 2.002742 0.031528 7 8 0 -0.745439 1.667780 -0.275416 8 8 0 -1.802828 -0.344976 1.340467 9 1 0 -0.762735 2.568621 -0.667574 10 1 0 -2.083890 0.563332 1.386255 11 16 0 2.349738 -1.042122 0.072023 12 1 0 2.564510 -0.782129 -1.252984 13 1 0 0.371584 -0.406918 1.268865 14 1 0 -0.296447 -2.143794 -0.488004 15 1 0 -0.659682 -0.886856 -1.644277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055423 0.9794091 0.7610377 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.6519024388 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8112. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230454. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.946859944 A.U. after 15 cycles Convg = 0.7299D-08 -V/T = 2.0189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8112. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.002729221 -0.010740029 -0.005624063 2 6 0.008467253 0.009028595 -0.011139821 3 6 0.015011570 -0.049875707 0.035209905 4 6 0.022813797 0.020299521 -0.007397755 5 8 -0.012184187 0.003787344 0.003901766 6 8 0.006934805 0.003258869 0.001023825 7 8 -0.006965388 0.013525495 -0.002952355 8 8 -0.010662481 0.021184334 0.007745985 9 1 -0.003795072 -0.003181531 -0.000745243 10 1 0.003945804 -0.036985825 -0.002901721 11 16 -0.009235561 0.000731458 -0.000490735 12 1 0.004078648 0.000788852 -0.003159996 13 1 -0.000855534 0.004773032 0.001668286 14 1 -0.008631907 0.012151218 0.007308060 15 1 -0.006192526 0.011254374 -0.022446136 ------------------------------------------------------------------- Cartesian Forces: Max 0.049875707 RMS 0.014121007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035721531 RMS 0.008060117 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00389 0.00579 0.00634 0.00736 Eigenvalues --- 0.01301 0.01617 0.02602 0.03691 0.04339 Eigenvalues --- 0.05210 0.05477 0.07051 0.07760 0.08779 Eigenvalues --- 0.10049 0.12776 0.15935 0.16198 0.18131 Eigenvalues --- 0.20486 0.21560 0.24788 0.24877 0.26361 Eigenvalues --- 0.27082 0.27760 0.28839 0.29189 0.34421 Eigenvalues --- 0.37062 0.37252 0.38495 0.40385 0.49458 Eigenvalues --- 0.55448 0.59211 0.79990 0.81913 RFO step: Lambda=-2.86815764D-02 EMin= 2.43719879D-03 Quartic linear search produced a step of -0.00770. Iteration 1 RMS(Cart)= 0.08741005 RMS(Int)= 0.01676291 Iteration 2 RMS(Cart)= 0.01671610 RMS(Int)= 0.00695291 Iteration 3 RMS(Cart)= 0.00060355 RMS(Int)= 0.00692852 Iteration 4 RMS(Cart)= 0.00001563 RMS(Int)= 0.00692851 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00692851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89108 -0.00162 -0.00010 -0.00034 -0.00040 2.89067 R2 2.33048 -0.00465 0.00005 -0.00251 -0.00246 2.32802 R3 2.69543 -0.01327 -0.00020 -0.02064 -0.02086 2.67457 R4 2.89793 0.00326 0.00034 0.01066 0.01026 2.90818 R5 3.55336 0.00521 0.00007 0.00524 0.00531 3.55868 R6 2.07127 0.00056 -0.00012 0.00573 0.00586 2.07713 R7 2.99817 -0.01503 0.00005 -0.05890 -0.05986 2.93832 R8 2.02746 0.01554 0.00041 0.02654 0.02696 2.05441 R9 2.05099 0.00582 0.00047 0.00368 0.00415 2.05515 R10 2.34787 -0.01206 0.00008 -0.00734 -0.00726 2.34061 R11 2.62034 0.01171 0.00029 0.01977 0.02013 2.64047 R12 1.85694 0.00056 -0.00005 -0.00061 -0.00066 1.85628 R13 4.54022 0.00777 -0.00082 0.08403 0.08313 4.62336 R14 1.79883 0.03572 0.00060 0.03774 0.03834 1.83717 R15 4.11294 0.00587 0.00017 0.05735 0.05867 4.17160 R16 2.58372 0.00498 0.00003 0.00556 0.00559 2.58931 A1 2.21719 0.00737 0.00003 0.00340 0.00336 2.22055 A2 1.94919 -0.01065 -0.00028 -0.00822 -0.00840 1.94078 A3 2.11189 0.00311 0.00028 0.00575 0.00596 2.11784 A4 1.97813 0.00542 -0.00044 -0.00793 -0.00809 1.97003 A5 1.98522 -0.00415 0.00003 -0.01825 -0.01841 1.96681 A6 1.82719 -0.00071 0.00005 0.02412 0.02426 1.85145 A7 1.95683 0.00166 0.00020 0.02736 0.02779 1.98462 A8 1.88210 -0.00440 -0.00005 -0.01711 -0.01779 1.86432 A9 1.81882 0.00147 0.00023 -0.00905 -0.00822 1.81060 A10 1.83582 0.01248 -0.00029 0.06830 0.07191 1.90772 A11 1.95796 -0.00626 -0.00041 -0.03669 -0.05217 1.90579 A12 2.18137 -0.01459 0.00088 -0.25310 -0.26538 1.91599 A13 1.88773 -0.00039 0.00104 0.08428 0.08494 1.97268 A14 1.67574 0.00527 -0.00031 0.19120 0.20406 1.87979 A15 1.88500 0.00752 -0.00063 0.03585 -0.00380 1.88119 A16 2.13747 0.00659 -0.00010 0.05853 0.05804 2.19551 A17 2.00464 -0.00816 0.00030 -0.07224 -0.07526 1.92937 A18 2.13243 0.00169 -0.00017 0.02573 0.02512 2.15755 A19 1.95498 -0.00271 -0.00030 -0.02109 -0.02138 1.93360 A20 1.83617 0.01237 0.00046 0.11234 0.11289 1.94905 A21 1.71035 -0.00387 -0.00003 -0.00123 -0.00126 1.70909 D1 -2.63140 0.00029 -0.00011 0.07709 0.07661 -2.55479 D2 -0.36897 0.00387 -0.00019 0.09201 0.09183 -0.27713 D3 1.60527 0.00323 0.00014 0.08685 0.08734 1.69260 D4 0.61682 0.00211 -0.00039 0.06680 0.06600 0.68281 D5 2.87925 0.00569 -0.00047 0.08172 0.08122 2.96047 D6 -1.42971 0.00505 -0.00014 0.07656 0.07673 -1.35298 D7 -2.88113 -0.00476 0.00032 -0.09300 -0.09266 -2.97379 D8 0.35973 -0.00343 0.00007 -0.10249 -0.10244 0.25730 D9 -1.19311 0.00146 0.00032 0.04115 0.04559 -1.14751 D10 3.04195 -0.00232 -0.00053 -0.08173 -0.07241 2.96955 D11 0.70594 0.01119 0.00009 0.21911 0.20480 0.91074 D12 2.81335 0.00092 0.00048 0.04912 0.05369 2.86704 D13 0.76523 -0.00286 -0.00037 -0.07376 -0.06432 0.70091 D14 -1.57078 0.01065 0.00025 0.22708 0.21289 -1.35789 D15 0.82104 0.00086 0.00012 0.05547 0.05960 0.88064 D16 -1.22709 -0.00293 -0.00073 -0.06741 -0.05841 -1.28549 D17 2.72009 0.01059 -0.00011 0.23343 0.21880 2.93889 D18 -1.11132 -0.00207 0.00018 0.01602 0.01628 -1.09504 D19 1.16177 0.00340 -0.00022 0.01344 0.01344 1.17521 D20 -3.09057 -0.00015 -0.00004 0.00121 0.00086 -3.08970 D21 2.46208 0.00175 0.00013 0.07342 0.07656 2.53865 D22 -0.54127 0.00079 -0.00014 -0.02337 -0.02096 -0.56223 D23 -1.72584 0.00094 0.00000 0.10964 0.10761 -1.61823 D24 1.55398 -0.00001 -0.00027 0.01285 0.01009 1.56408 D25 0.21494 0.01104 -0.00060 0.24365 0.24290 0.45784 D26 -2.78842 0.01008 -0.00087 0.14687 0.14538 -2.64303 D27 2.07565 0.00467 0.00008 0.12404 0.12340 2.19905 D28 -0.92815 0.00329 -0.00020 0.02464 0.02527 -0.90288 Item Value Threshold Converged? Maximum Force 0.035722 0.000450 NO RMS Force 0.008060 0.000300 NO Maximum Displacement 0.340140 0.001800 NO RMS Displacement 0.096771 0.001200 NO Predicted change in Energy=-2.040678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143659 0.879806 -1.164990 2 6 0 -1.527258 1.824681 -0.024824 3 6 0 -0.320589 2.252613 0.829092 4 6 0 0.249179 1.011407 1.572365 5 8 0 1.443529 0.804818 1.827262 6 8 0 -1.658433 0.812319 -2.282184 7 8 0 -0.158249 -0.048019 -0.751176 8 8 0 -0.774315 0.111010 1.879161 9 1 0 0.193609 -0.548787 -1.519510 10 1 0 -0.580101 -0.780903 1.544614 11 16 0 -2.594797 3.264446 -0.602550 12 1 0 -1.687296 3.844503 -1.449568 13 1 0 -2.195569 1.251847 0.633503 14 1 0 -0.624447 3.049535 1.503240 15 1 0 0.465198 2.642762 0.186394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529678 0.000000 3 C 2.557030 1.538943 0.000000 4 C 3.074155 2.523520 1.554890 0.000000 5 O 3.956354 3.646357 2.490897 1.238597 0.000000 6 O 1.231937 2.477450 3.680259 4.305365 5.148764 7 O 1.415321 2.430798 2.795801 2.585967 3.152993 8 O 3.161379 2.669972 2.427957 1.397275 2.324412 9 H 1.988680 3.290718 3.691636 3.463667 3.820397 10 H 3.227616 3.185797 3.127544 1.975057 2.586402 11 S 2.847568 1.883170 2.871485 4.230205 5.316186 12 H 3.027532 2.476932 3.097465 4.572575 5.457047 13 H 2.116484 1.099168 2.134323 2.629841 3.855895 14 H 3.478039 2.156459 1.087148 2.218550 3.069245 15 H 2.742749 2.164197 1.087538 2.151487 2.650965 6 7 8 9 10 6 O 0.000000 7 O 2.309701 0.000000 8 O 4.311646 2.706197 0.000000 9 H 2.421640 0.982299 3.594882 0.000000 10 H 4.283169 2.446575 0.972188 3.168811 0.000000 11 S 3.116227 4.114763 4.406495 4.812148 5.003414 12 H 3.144555 4.239983 5.084579 4.779508 5.620087 13 H 2.997154 2.785257 2.207518 3.685909 2.751714 14 H 4.517045 3.859348 2.966261 4.770132 3.830917 15 H 3.735533 2.916851 3.288103 3.629029 3.828692 11 12 13 14 15 11 S 0.000000 12 H 1.370205 0.000000 13 H 2.395363 3.364430 0.000000 14 H 2.891854 3.237390 2.540973 0.000000 15 H 3.220635 2.958679 3.035495 1.756950 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621733 1.196698 -0.057854 2 6 0 0.625686 -0.304930 0.233717 3 6 0 -0.457320 -1.069018 -0.548340 4 6 0 -1.861564 -0.615391 -0.058438 5 8 0 -2.875987 -0.513060 -0.761714 6 8 0 1.594442 1.951920 -0.091707 7 8 0 -0.698942 1.691447 -0.176913 8 8 0 -1.823125 -0.279868 1.297411 9 1 0 -0.696436 2.614690 -0.512364 10 1 0 -2.168923 0.614829 1.455808 11 16 0 2.341662 -1.067761 0.092846 12 1 0 2.551863 -0.815545 -1.237442 13 1 0 0.380633 -0.408635 1.300190 14 1 0 -0.292449 -2.137688 -0.435863 15 1 0 -0.383607 -0.831149 -1.606982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0349260 0.9630201 0.7503487 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.8105465270 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8100. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230458. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.962644390 A.U. after 15 cycles Convg = 0.4667D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8100. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.006205732 -0.007177464 0.002006239 2 6 -0.003715463 -0.002951669 0.000583036 3 6 0.004933560 -0.014878064 -0.000019098 4 6 0.009194711 0.012559002 -0.004326761 5 8 -0.011993098 0.002177689 -0.001609315 6 8 0.005795476 0.001795068 -0.001870132 7 8 -0.002353208 0.009099243 -0.005244989 8 8 -0.002829982 0.004538029 0.002164939 9 1 -0.001580207 -0.002926439 -0.001231297 10 1 0.004851662 -0.010063817 0.005680908 11 16 -0.004341739 0.001357619 0.001679540 12 1 0.003054366 0.000498376 -0.002556501 13 1 -0.000757240 0.002686641 -0.003018543 14 1 -0.000867742 0.000303288 0.007007567 15 1 0.006814636 0.002982499 0.000754407 ------------------------------------------------------------------- Cartesian Forces: Max 0.014878064 RMS 0.005367101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016256647 RMS 0.004121019 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.58D-02 DEPred=-2.04D-02 R= 7.73D-01 SS= 1.41D+00 RLast= 7.06D-01 DXNew= 2.5227D+00 2.1177D+00 Trust test= 7.73D-01 RLast= 7.06D-01 DXMaxT set to 2.12D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00419 0.00555 0.00632 0.00695 Eigenvalues --- 0.01284 0.02259 0.03330 0.03903 0.04943 Eigenvalues --- 0.05337 0.06041 0.07124 0.07638 0.08929 Eigenvalues --- 0.09678 0.13029 0.15959 0.16133 0.18097 Eigenvalues --- 0.19843 0.20844 0.24794 0.24963 0.25841 Eigenvalues --- 0.27511 0.27587 0.28763 0.29177 0.30502 Eigenvalues --- 0.36383 0.37230 0.37296 0.39684 0.48267 Eigenvalues --- 0.54751 0.57610 0.80054 0.81126 RFO step: Lambda=-9.87055964D-03 EMin= 2.43272470D-03 Quartic linear search produced a step of 0.05488. Iteration 1 RMS(Cart)= 0.08421901 RMS(Int)= 0.00660526 Iteration 2 RMS(Cart)= 0.00721276 RMS(Int)= 0.00140512 Iteration 3 RMS(Cart)= 0.00004239 RMS(Int)= 0.00140459 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00140459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89067 0.00008 -0.00002 -0.00742 -0.00813 2.88254 R2 2.32802 -0.00082 -0.00014 -0.00491 -0.00504 2.32298 R3 2.67457 -0.00674 -0.00115 -0.02290 -0.02348 2.65109 R4 2.90818 0.00648 0.00056 0.01847 0.01932 2.92750 R5 3.55868 0.00242 0.00029 0.02360 0.02389 3.58256 R6 2.07713 -0.00132 0.00032 -0.00166 -0.00155 2.07557 R7 2.93832 -0.01626 -0.00328 -0.04456 -0.04764 2.89068 R8 2.05441 0.00481 0.00148 0.01997 0.02145 2.07586 R9 2.05515 0.00555 0.00023 0.01708 0.01731 2.07246 R10 2.34061 -0.01226 -0.00040 -0.01899 -0.01939 2.32122 R11 2.64047 0.00101 0.00110 0.00548 0.00598 2.64645 R12 1.85628 0.00189 -0.00004 0.00543 0.00539 1.86167 R13 4.62336 0.00550 0.00456 0.15240 0.15824 4.78160 R14 1.83717 0.00870 0.00210 0.02774 0.02976 1.86692 R15 4.17160 0.00663 0.00322 0.10337 0.10545 4.27706 R16 2.58931 0.00381 0.00031 0.02161 0.02192 2.61123 A1 2.22055 0.00453 0.00018 0.03374 0.03020 2.25075 A2 1.94078 -0.00279 -0.00046 -0.02269 -0.02925 1.91154 A3 2.11784 -0.00161 0.00033 0.00358 0.00035 2.11820 A4 1.97003 0.00595 -0.00044 0.01888 0.01694 1.98697 A5 1.96681 -0.00164 -0.00101 -0.00538 -0.00497 1.96184 A6 1.85145 -0.00206 0.00133 -0.00269 -0.00177 1.84967 A7 1.98462 -0.00335 0.00153 -0.00879 -0.00722 1.97740 A8 1.86432 -0.00172 -0.00098 -0.00744 -0.00731 1.85701 A9 1.81060 0.00251 -0.00045 0.00415 0.00309 1.81369 A10 1.90772 0.00552 0.00395 0.02390 0.02753 1.93526 A11 1.90579 -0.00231 -0.00286 -0.00458 -0.00884 1.89695 A12 1.91599 0.00457 -0.01456 0.07382 0.05801 1.97400 A13 1.97268 -0.00433 0.00466 -0.08641 -0.08106 1.89162 A14 1.87979 -0.00385 0.01120 -0.01368 -0.00510 1.87470 A15 1.88119 0.00057 -0.00021 0.01129 0.00804 1.88924 A16 2.19551 -0.00011 0.00319 -0.00055 0.00028 2.19579 A17 1.92937 0.00123 -0.00413 0.00899 0.00401 1.93338 A18 2.15755 -0.00108 0.00138 -0.00459 -0.00559 2.15196 A19 1.93360 -0.00041 -0.00117 -0.00126 -0.00243 1.93117 A20 1.94905 -0.00381 0.00620 -0.00702 -0.00197 1.94708 A21 1.70909 -0.00286 -0.00007 -0.02740 -0.02746 1.68162 D1 -2.55479 0.00269 0.00420 0.17357 0.17831 -2.37648 D2 -0.27713 0.00187 0.00504 0.17339 0.17896 -0.09817 D3 1.69260 0.00286 0.00479 0.17415 0.17919 1.87180 D4 0.68281 0.00139 0.00362 -0.00083 0.00301 0.68582 D5 2.96047 0.00057 0.00446 -0.00101 0.00365 2.96412 D6 -1.35298 0.00156 0.00421 -0.00025 0.00389 -1.34909 D7 -2.97379 -0.00179 -0.00508 -0.05806 -0.06487 -3.03865 D8 0.25730 -0.00340 -0.00562 -0.22266 -0.22656 0.03074 D9 -1.14751 -0.00053 0.00250 0.02790 0.03185 -1.11566 D10 2.96955 0.00275 -0.00397 0.12297 0.12044 3.08998 D11 0.91074 0.00075 0.01124 0.06880 0.08068 0.99142 D12 2.86704 -0.00063 0.00295 0.02615 0.02991 2.89695 D13 0.70091 0.00265 -0.00353 0.12122 0.11850 0.81941 D14 -1.35789 0.00065 0.01168 0.06705 0.07874 -1.27915 D15 0.88064 -0.00086 0.00327 0.03030 0.03434 0.91498 D16 -1.28549 0.00243 -0.00321 0.12537 0.12293 -1.16256 D17 2.93889 0.00042 0.01201 0.07120 0.08317 3.02206 D18 -1.09504 -0.00137 0.00089 0.02494 0.02604 -1.06900 D19 1.17521 0.00252 0.00074 0.03882 0.03895 1.21416 D20 -3.08970 0.00037 0.00005 0.02820 0.02864 -3.06106 D21 2.53865 0.00455 0.00420 0.09975 0.10361 2.64226 D22 -0.56223 0.00363 -0.00115 -0.00400 -0.00446 -0.56669 D23 -1.61823 0.00264 0.00591 0.05261 0.05805 -1.56018 D24 1.56408 0.00172 0.00055 -0.05114 -0.05002 1.51405 D25 0.45784 -0.00179 0.01333 0.00573 0.01952 0.47736 D26 -2.64303 -0.00271 0.00798 -0.09802 -0.08856 -2.73159 D27 2.19905 0.00471 0.00677 0.17433 0.17937 2.37842 D28 -0.90288 0.00378 0.00139 0.07317 0.07435 -0.82853 Item Value Threshold Converged? Maximum Force 0.016257 0.000450 NO RMS Force 0.004121 0.000300 NO Maximum Displacement 0.261236 0.001800 NO RMS Displacement 0.084328 0.001200 NO Predicted change in Energy=-6.652999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196193 0.876442 -1.188830 2 6 0 -1.543593 1.824340 -0.045341 3 6 0 -0.325675 2.235519 0.819255 4 6 0 0.270230 1.021531 1.534136 5 8 0 1.445540 0.887792 1.865154 6 8 0 -1.575186 0.904042 -2.357890 7 8 0 -0.242211 -0.054953 -0.752318 8 8 0 -0.728195 0.091878 1.850557 9 1 0 0.063957 -0.615965 -1.502020 10 1 0 -0.441861 -0.831604 1.647563 11 16 0 -2.586669 3.299101 -0.620817 12 1 0 -1.652746 3.813017 -1.500054 13 1 0 -2.218932 1.265262 0.616258 14 1 0 -0.660171 2.955121 1.578853 15 1 0 0.478508 2.700515 0.236320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525374 0.000000 3 C 2.576296 1.549167 0.000000 4 C 3.096125 2.535587 1.529681 0.000000 5 O 4.038032 3.669063 2.459161 1.228337 0.000000 6 O 1.229268 2.489143 3.664473 4.308972 5.192221 7 O 1.402897 2.392729 2.779042 2.578621 3.253987 8 O 3.173710 2.694574 2.412634 1.400440 2.314912 9 H 1.978217 3.265151 3.697444 3.455747 3.938010 10 H 3.395816 3.336732 3.179126 1.988480 2.562411 11 S 2.850499 1.895812 2.883940 4.241818 5.315371 12 H 2.988106 2.466363 3.103033 4.549346 5.429636 13 H 2.110811 1.098346 2.137061 2.664176 3.889805 14 H 3.502613 2.167281 1.098500 2.146256 2.964765 15 H 2.857082 2.221690 1.096698 2.132297 2.621872 6 7 8 9 10 6 O 0.000000 7 O 2.296597 0.000000 8 O 4.368986 2.651924 0.000000 9 H 2.393684 0.985153 3.516862 0.000000 10 H 4.510050 2.530312 0.987934 3.197222 0.000000 11 S 3.126792 4.094320 4.455098 4.809374 5.177691 12 H 3.033816 4.184485 5.091981 4.750048 5.739883 13 H 3.064384 2.742881 2.263321 3.638365 2.935715 14 H 4.532342 3.830090 2.876910 4.771665 3.793635 15 H 3.764957 3.014871 3.296496 3.767322 3.913381 11 12 13 14 15 11 S 0.000000 12 H 1.381804 0.000000 13 H 2.408752 3.360119 0.000000 14 H 2.944192 3.346769 2.492378 0.000000 15 H 3.238565 2.965620 3.079040 1.778710 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669590 1.202821 -0.013531 2 6 0 0.624130 -0.296152 0.265357 3 6 0 -0.483807 -1.045309 -0.516410 4 6 0 -1.871984 -0.563637 -0.091111 5 8 0 -2.878348 -0.559709 -0.795403 6 8 0 1.645620 1.921889 -0.217013 7 8 0 -0.638055 1.700446 -0.116272 8 8 0 -1.878006 -0.196890 1.260441 9 1 0 -0.629083 2.647079 -0.388908 10 1 0 -2.365977 0.649930 1.404642 11 16 0 2.329283 -1.111075 0.115502 12 1 0 2.529473 -0.802783 -1.216513 13 1 0 0.375268 -0.398151 1.330265 14 1 0 -0.406589 -2.118469 -0.294898 15 1 0 -0.408873 -0.912625 -1.602470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0339890 0.9548409 0.7436277 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.6418062054 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8103. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.967527520 A.U. after 14 cycles Convg = 0.4510D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8103. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.012992308 0.006918994 0.002282922 2 6 -0.008645528 0.000632851 0.003162172 3 6 0.001456512 -0.005469509 0.000326643 4 6 -0.006161924 0.006389370 0.003353781 5 8 0.005689728 -0.002672022 -0.002121610 6 8 -0.004041947 -0.001287887 -0.003144221 7 8 -0.000920248 -0.004158383 -0.007330439 8 8 0.001369486 -0.008843289 -0.002988294 9 1 -0.000668350 -0.000006305 -0.000131018 10 1 0.000028419 0.005518145 0.009497324 11 16 0.003188533 -0.000005710 -0.000613516 12 1 -0.001627848 -0.000503209 0.000346715 13 1 -0.000608477 0.002832431 -0.001526076 14 1 0.000014682 -0.000223182 -0.001748624 15 1 -0.002065347 0.000877706 0.000634242 ------------------------------------------------------------------- Cartesian Forces: Max 0.012992308 RMS 0.004258173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007587368 RMS 0.002517804 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.88D-03 DEPred=-6.65D-03 R= 7.34D-01 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 3.5615D+00 1.7490D+00 Trust test= 7.34D-01 RLast= 5.83D-01 DXMaxT set to 2.12D+00 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00425 0.00544 0.00634 0.01109 Eigenvalues --- 0.01508 0.01865 0.03270 0.03730 0.04854 Eigenvalues --- 0.05098 0.06247 0.07282 0.07832 0.09024 Eigenvalues --- 0.09372 0.13326 0.15954 0.16177 0.18076 Eigenvalues --- 0.20650 0.21022 0.24837 0.24912 0.25782 Eigenvalues --- 0.26659 0.27568 0.28649 0.29109 0.30517 Eigenvalues --- 0.36165 0.37250 0.37288 0.40227 0.47834 Eigenvalues --- 0.55094 0.58072 0.79843 0.81790 RFO step: Lambda=-6.43799242D-03 EMin= 2.34238144D-03 Quartic linear search produced a step of -0.02438. Iteration 1 RMS(Cart)= 0.10310738 RMS(Int)= 0.00864117 Iteration 2 RMS(Cart)= 0.01011326 RMS(Int)= 0.00255662 Iteration 3 RMS(Cart)= 0.00016881 RMS(Int)= 0.00255514 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00255514 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00255514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88254 0.00325 0.00020 0.00651 0.00462 2.88716 R2 2.32298 0.00421 0.00012 0.00215 0.00227 2.32525 R3 2.65109 0.00248 0.00057 -0.00866 -0.00614 2.64495 R4 2.92750 -0.00210 -0.00047 0.01454 0.01386 2.94136 R5 3.58256 -0.00117 -0.00058 0.00959 0.00901 3.59157 R6 2.07557 -0.00134 0.00004 -0.00564 -0.00597 2.06960 R7 2.89068 -0.00411 0.00116 -0.05360 -0.05266 2.83802 R8 2.07586 -0.00136 -0.00052 0.01896 0.01844 2.09430 R9 2.07246 -0.00148 -0.00042 0.01714 0.01672 2.08918 R10 2.32122 0.00516 0.00047 -0.00771 -0.00724 2.31398 R11 2.64645 -0.00062 -0.00015 0.00532 0.00378 2.65022 R12 1.86167 -0.00011 -0.00013 0.00398 0.00385 1.86551 R13 4.78160 0.00698 -0.00386 0.17860 0.17834 4.95993 R14 1.86692 -0.00759 -0.00073 0.00780 0.00642 1.87334 R15 4.27706 0.00346 -0.00257 0.11719 0.11233 4.38938 R16 2.61123 -0.00150 -0.00053 0.00945 0.00892 2.62015 A1 2.25075 -0.00413 -0.00074 0.00637 0.00061 2.25136 A2 1.91154 0.00721 0.00071 0.01320 0.00123 1.91277 A3 2.11820 -0.00273 -0.00001 -0.00407 -0.00909 2.10911 A4 1.98697 -0.00015 -0.00041 -0.01474 -0.02040 1.96658 A5 1.96184 0.00002 0.00012 -0.01418 -0.01069 1.95115 A6 1.84967 0.00083 0.00004 0.02577 0.02503 1.87470 A7 1.97740 -0.00104 0.00018 -0.01334 -0.01277 1.96463 A8 1.85701 0.00005 0.00018 0.00613 0.00895 1.86596 A9 1.81369 0.00052 -0.00008 0.01872 0.01735 1.83104 A10 1.93526 0.00241 -0.00067 0.02460 0.02070 1.95595 A11 1.89695 -0.00104 0.00022 -0.01501 -0.01478 1.88217 A12 1.97400 -0.00136 -0.00141 0.01447 0.01445 1.98845 A13 1.89162 0.00014 0.00198 -0.01761 -0.01220 1.87942 A14 1.87470 -0.00008 0.00012 0.00645 0.00486 1.87955 A15 1.88924 -0.00005 -0.00020 -0.01494 -0.01542 1.87382 A16 2.19579 0.00044 -0.00001 0.00421 0.00304 2.19884 A17 1.93338 -0.00007 -0.00010 0.00394 0.00423 1.93761 A18 2.15196 -0.00020 0.00014 -0.00420 -0.00522 2.14674 A19 1.93117 -0.00090 0.00006 -0.01422 -0.01416 1.91701 A20 1.94708 -0.00413 0.00005 0.00185 -0.00050 1.94658 A21 1.68162 0.00148 0.00067 -0.00531 -0.00464 1.67698 D1 -2.37648 -0.00068 -0.00435 -0.01567 -0.02032 -2.39680 D2 -0.09817 -0.00228 -0.00436 -0.06155 -0.06550 -0.16367 D3 1.87180 -0.00119 -0.00437 -0.03159 -0.03583 1.83597 D4 0.68582 0.00451 -0.00007 0.21145 0.21160 0.89742 D5 2.96412 0.00291 -0.00009 0.16557 0.16643 3.13055 D6 -1.34909 0.00401 -0.00009 0.19552 0.19610 -1.15300 D7 -3.03865 -0.00271 0.00158 -0.19609 -0.19404 3.05049 D8 0.03074 0.00189 0.00552 0.01117 0.01623 0.04697 D9 -1.11566 -0.00032 -0.00078 -0.00090 0.00321 -1.11245 D10 3.08998 -0.00128 -0.00294 0.01534 0.01524 3.10522 D11 0.99142 0.00037 -0.00197 0.03530 0.03574 1.02717 D12 2.89695 0.00077 -0.00073 0.04582 0.04776 2.94472 D13 0.81941 -0.00020 -0.00289 0.06206 0.05979 0.87920 D14 -1.27915 0.00146 -0.00192 0.08202 0.08029 -1.19886 D15 0.91498 0.00065 -0.00084 0.02645 0.02816 0.94313 D16 -1.16256 -0.00032 -0.00300 0.04269 0.04018 -1.12238 D17 3.02206 0.00134 -0.00203 0.06265 0.06069 3.08275 D18 -1.06900 0.00138 -0.00063 0.07977 0.07989 -0.98910 D19 1.21416 0.00023 -0.00095 0.03344 0.03090 1.24506 D20 -3.06106 0.00010 -0.00070 0.04545 0.04559 -3.01547 D21 2.64226 -0.00171 -0.00253 -0.11673 -0.11996 2.52230 D22 -0.56669 0.00099 0.00011 -0.05252 -0.04997 -0.61666 D23 -1.56018 -0.00147 -0.00142 -0.13147 -0.13356 -1.69374 D24 1.51405 0.00124 0.00122 -0.06725 -0.06357 1.45049 D25 0.47736 -0.00150 -0.00048 -0.15473 -0.15532 0.32204 D26 -2.73159 0.00120 0.00216 -0.09052 -0.08533 -2.81692 D27 2.37842 0.00059 -0.00437 0.18412 0.17555 2.55397 D28 -0.82853 0.00324 -0.00181 0.24680 0.24344 -0.58508 Item Value Threshold Converged? Maximum Force 0.007587 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.378338 0.001800 NO RMS Displacement 0.105651 0.001200 NO Predicted change in Energy=-4.510797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110580 0.939825 -1.231060 2 6 0 -1.544759 1.821381 -0.061198 3 6 0 -0.354315 2.236111 0.851788 4 6 0 0.281852 1.052244 1.522009 5 8 0 1.474683 0.917289 1.763573 6 8 0 -1.462423 0.988083 -2.409165 7 8 0 -0.348112 -0.132235 -0.753208 8 8 0 -0.677975 0.083229 1.848464 9 1 0 -0.136251 -0.749180 -1.494175 10 1 0 -0.308515 -0.833797 1.775666 11 16 0 -2.570944 3.311412 -0.643388 12 1 0 -1.617945 3.814250 -1.515965 13 1 0 -2.229920 1.231588 0.556968 14 1 0 -0.750657 2.899766 1.645959 15 1 0 0.442662 2.792071 0.324562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527819 0.000000 3 C 2.567207 1.556503 0.000000 4 C 3.087216 2.536656 1.501814 0.000000 5 O 3.956251 3.642005 2.432258 1.224505 0.000000 6 O 1.230469 2.492813 3.663235 4.301249 5.103268 7 O 1.399647 2.393211 2.860964 2.641299 3.279980 8 O 3.225581 2.723838 2.394373 1.402438 2.310152 9 H 1.967558 3.262683 3.803033 3.537981 3.998144 10 H 3.581822 3.457215 3.206242 1.992493 2.499249 11 S 2.846480 1.900577 2.881886 4.234528 5.281324 12 H 2.932731 2.468447 3.113445 4.524069 5.358368 13 H 2.129576 1.095185 2.147994 2.696752 3.908806 14 H 3.499736 2.169769 1.108256 2.120089 2.982648 15 H 2.874603 2.245193 1.105546 2.118192 2.578881 6 7 8 9 10 6 O 0.000000 7 O 2.288885 0.000000 8 O 4.422841 2.631336 0.000000 9 H 2.369393 0.987187 3.487062 0.000000 10 H 4.707819 2.624683 0.991331 3.275469 0.000000 11 S 3.121642 4.100213 4.495978 4.810403 5.305955 12 H 2.968032 4.215332 5.111110 4.797999 5.844124 13 H 3.073482 2.667916 2.322762 3.537525 3.072920 14 H 4.539292 3.887297 2.824743 4.853117 3.761889 15 H 3.789062 3.215351 3.303926 4.022861 3.977045 11 12 13 14 15 11 S 0.000000 12 H 1.386523 0.000000 13 H 2.425452 3.367745 0.000000 14 H 2.953642 3.403856 2.481318 0.000000 15 H 3.207564 2.945929 3.103516 1.783731 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656736 1.190602 -0.090069 2 6 0 0.623336 -0.288073 0.292859 3 6 0 -0.481630 -1.079559 -0.465627 4 6 0 -1.860633 -0.596272 -0.118885 5 8 0 -2.814517 -0.533301 -0.884100 6 8 0 1.629085 1.910624 -0.314031 7 8 0 -0.627416 1.734896 0.027021 8 8 0 -1.934119 -0.208505 1.226874 9 1 0 -0.595290 2.707641 -0.138128 10 1 0 -2.558514 0.551065 1.353054 11 16 0 2.336491 -1.096164 0.137025 12 1 0 2.529134 -0.775900 -1.198178 13 1 0 0.380839 -0.345037 1.359340 14 1 0 -0.410020 -2.141897 -0.158149 15 1 0 -0.381114 -1.047141 -1.566116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149596 0.9568292 0.7447852 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.2865565638 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8086. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.969548340 A.U. after 14 cycles Convg = 0.5872D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8086. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.011874205 -0.012658377 0.008754220 2 6 0.006296268 0.010025144 -0.001946259 3 6 -0.005220834 0.013045465 0.001662935 4 6 -0.009915948 -0.011593786 0.000673710 5 8 0.014097642 -0.002716173 0.002260506 6 8 0.003103857 0.006558235 -0.005170735 7 8 0.004799951 -0.000996159 -0.009665730 8 8 0.004165801 -0.005931881 0.001197204 9 1 0.000999251 0.001689128 0.000830120 10 1 -0.001637219 0.009403311 0.007362104 11 16 0.004479809 -0.000348202 -0.000683449 12 1 -0.003205164 -0.001198897 0.001871241 13 1 -0.000701128 0.000139681 -0.002651788 14 1 0.001764808 -0.002446789 -0.006077519 15 1 -0.007152888 -0.002970700 0.001583439 ------------------------------------------------------------------- Cartesian Forces: Max 0.014097642 RMS 0.006180685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014476632 RMS 0.003820757 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.02D-03 DEPred=-4.51D-03 R= 4.48D-01 Trust test= 4.48D-01 RLast= 6.29D-01 DXMaxT set to 2.12D+00 ITU= 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00488 0.00629 0.00677 0.01170 Eigenvalues --- 0.01408 0.02550 0.03557 0.04130 0.05073 Eigenvalues --- 0.05497 0.06128 0.07178 0.07876 0.09057 Eigenvalues --- 0.09574 0.13284 0.15845 0.16147 0.17678 Eigenvalues --- 0.19586 0.20418 0.24637 0.24932 0.25685 Eigenvalues --- 0.27558 0.28029 0.28846 0.28938 0.30913 Eigenvalues --- 0.35896 0.37225 0.37243 0.39537 0.47436 Eigenvalues --- 0.54616 0.56333 0.79932 0.81812 RFO step: Lambda=-5.65409925D-03 EMin= 2.28461244D-03 Quartic linear search produced a step of -0.27157. Iteration 1 RMS(Cart)= 0.06711570 RMS(Int)= 0.00471286 Iteration 2 RMS(Cart)= 0.00469830 RMS(Int)= 0.00100953 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00100927 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88716 0.00172 -0.00125 0.02318 0.02271 2.90987 R2 2.32525 0.00432 -0.00062 0.00810 0.00749 2.33273 R3 2.64495 0.00391 0.00167 0.01977 0.02078 2.66573 R4 2.94136 -0.00385 -0.00376 -0.00209 -0.00561 2.93576 R5 3.59157 -0.00227 -0.00245 -0.00557 -0.00802 3.58355 R6 2.06960 -0.00088 0.00162 -0.00574 -0.00404 2.06556 R7 2.83802 0.00995 0.01430 -0.01989 -0.00536 2.83266 R8 2.09430 -0.00645 -0.00501 -0.00368 -0.00869 2.08562 R9 2.08918 -0.00740 -0.00454 -0.00469 -0.00923 2.07995 R10 2.31398 0.01448 0.00197 0.01315 0.01511 2.32909 R11 2.65022 -0.00531 -0.00103 -0.01146 -0.01200 2.63822 R12 1.86551 -0.00147 -0.00104 0.00186 0.00081 1.86633 R13 4.95993 0.00791 -0.04843 0.23675 0.18699 5.14692 R14 1.87334 -0.01129 -0.00174 -0.03071 -0.03214 1.84120 R15 4.38938 0.00156 -0.03050 0.11097 0.08111 4.47049 R16 2.62015 -0.00381 -0.00242 -0.00880 -0.01122 2.60893 A1 2.25136 -0.00515 -0.00017 -0.02590 -0.02977 2.22159 A2 1.91277 0.00595 -0.00034 0.04932 0.04826 1.96103 A3 2.10911 0.00011 0.00247 -0.00766 -0.00894 2.10017 A4 1.96658 0.00083 0.00554 -0.02993 -0.02250 1.94407 A5 1.95115 0.00086 0.00290 -0.00240 -0.00112 1.95003 A6 1.87470 -0.00137 -0.00680 0.01620 0.00974 1.88445 A7 1.96463 -0.00139 0.00347 -0.00971 -0.00675 1.95789 A8 1.86596 0.00104 -0.00243 0.01705 0.01385 1.87981 A9 1.83104 -0.00005 -0.00471 0.01499 0.01072 1.84176 A10 1.95595 -0.00064 -0.00562 0.02377 0.01962 1.97557 A11 1.88217 0.00064 0.00401 -0.00247 0.00042 1.88259 A12 1.98845 -0.00316 -0.00392 -0.06005 -0.06484 1.92361 A13 1.87942 0.00143 0.00331 0.03271 0.03424 1.91365 A14 1.87955 0.00204 -0.00132 0.02034 0.01956 1.89911 A15 1.87382 -0.00007 0.00419 -0.01095 -0.00765 1.86617 A16 2.19884 0.00208 -0.00083 0.01353 0.01200 2.21084 A17 1.93761 -0.00240 -0.00115 -0.01297 -0.01497 1.92264 A18 2.14674 0.00033 0.00142 -0.00080 -0.00011 2.14663 A19 1.91701 0.00008 0.00385 -0.01656 -0.01272 1.90429 A20 1.94658 -0.00538 0.00014 -0.01796 -0.01707 1.92950 A21 1.67698 0.00163 0.00126 0.01428 0.01554 1.69253 D1 -2.39680 0.00450 0.00552 0.18692 0.19221 -2.20459 D2 -0.16367 0.00402 0.01779 0.14670 0.16404 0.00037 D3 1.83597 0.00361 0.00973 0.17285 0.18210 2.01806 D4 0.89742 -0.00263 -0.05746 0.06617 0.00905 0.90648 D5 3.13055 -0.00311 -0.04520 0.02595 -0.01911 3.11144 D6 -1.15300 -0.00351 -0.05325 0.05210 -0.00106 -1.15405 D7 3.05049 0.00428 0.05270 0.06332 0.11717 -3.11553 D8 0.04697 -0.00157 -0.00441 -0.04347 -0.04903 -0.00207 D9 -1.11245 0.00098 -0.00087 0.02419 0.02169 -1.09076 D10 3.10522 -0.00080 -0.00414 -0.02827 -0.03319 3.07203 D11 1.02717 0.00079 -0.00971 0.02409 0.01334 1.04050 D12 2.94472 0.00027 -0.01297 0.06100 0.04707 2.99179 D13 0.87920 -0.00151 -0.01624 0.00854 -0.00780 0.87140 D14 -1.19886 0.00009 -0.02181 0.06090 0.03872 -1.16013 D15 0.94313 0.00044 -0.00765 0.03788 0.02943 0.97256 D16 -1.12238 -0.00134 -0.01091 -0.01457 -0.02545 -1.14783 D17 3.08275 0.00025 -0.01648 0.03779 0.02108 3.10382 D18 -0.98910 -0.00019 -0.02170 0.08659 0.06458 -0.92452 D19 1.24506 0.00051 -0.00839 0.03562 0.02782 1.27287 D20 -3.01547 0.00104 -0.01238 0.05997 0.04732 -2.96816 D21 2.52230 -0.00220 0.03258 -0.12573 -0.09327 2.42903 D22 -0.61666 -0.00256 0.01357 -0.02560 -0.01317 -0.62983 D23 -1.69374 -0.00089 0.03627 -0.09420 -0.05758 -1.75132 D24 1.45049 -0.00124 0.01726 0.00593 0.02252 1.47300 D25 0.32204 0.00078 0.04218 -0.08014 -0.03789 0.28415 D26 -2.81692 0.00042 0.02317 0.01999 0.04221 -2.77471 D27 2.55397 -0.00008 -0.04767 0.15252 0.10669 2.66066 D28 -0.58508 -0.00043 -0.06611 0.24910 0.18326 -0.40183 Item Value Threshold Converged? Maximum Force 0.014477 0.000450 NO RMS Force 0.003821 0.000300 NO Maximum Displacement 0.222958 0.001800 NO RMS Displacement 0.067196 0.001200 NO Predicted change in Energy=-4.069861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133728 0.920391 -1.200132 2 6 0 -1.580544 1.818479 -0.031846 3 6 0 -0.378594 2.217172 0.868061 4 6 0 0.281355 1.043002 1.525884 5 8 0 1.492170 0.866885 1.674121 6 8 0 -1.344438 1.098521 -2.403332 7 8 0 -0.376202 -0.187571 -0.765969 8 8 0 -0.674127 0.085956 1.872553 9 1 0 -0.095555 -0.715370 -1.552133 10 1 0 -0.277867 -0.804056 1.885157 11 16 0 -2.551985 3.329455 -0.639577 12 1 0 -1.616492 3.774197 -1.552307 13 1 0 -2.281398 1.248047 0.583106 14 1 0 -0.749509 2.914319 1.639082 15 1 0 0.373716 2.762611 0.278159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539838 0.000000 3 C 2.555248 1.553535 0.000000 4 C 3.073867 2.548441 1.498979 0.000000 5 O 3.893525 3.641074 2.443924 1.232503 0.000000 6 O 1.234430 2.489585 3.589742 4.252649 4.972486 7 O 1.410646 2.452266 2.907378 2.683147 3.249112 8 O 3.216973 2.729462 2.374537 1.396089 2.311291 9 H 1.969117 3.307092 3.812775 3.564845 3.928500 10 H 3.636650 3.499936 3.189427 1.963015 2.443278 11 S 2.851187 1.896335 2.869456 4.236143 5.269975 12 H 2.915698 2.477484 3.132874 4.531722 5.340981 13 H 2.145797 1.093048 2.154313 2.738353 3.946569 14 H 3.490633 2.164136 1.103660 2.139468 3.036172 15 H 2.802054 2.192401 1.100663 2.126594 2.606420 6 7 8 9 10 6 O 0.000000 7 O 2.296186 0.000000 8 O 4.444975 2.669340 0.000000 9 H 2.361027 0.987618 3.564456 0.000000 10 H 4.811289 2.723635 0.974321 3.443263 0.000000 11 S 3.089671 4.137569 4.511922 4.819483 5.350870 12 H 2.820904 4.225192 5.120629 4.740196 5.879495 13 H 3.133538 2.740579 2.365682 3.632102 3.149698 14 H 4.471261 3.942759 2.838985 4.877105 3.756236 15 H 3.593277 3.218098 3.287028 3.958097 3.965869 11 12 13 14 15 11 S 0.000000 12 H 1.380586 0.000000 13 H 2.429080 3.373947 0.000000 14 H 2.934885 3.417018 2.497645 0.000000 15 H 3.118217 2.887012 3.071893 1.771091 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614303 1.198969 0.002389 2 6 0 0.634503 -0.303485 0.339022 3 6 0 -0.446267 -1.078540 -0.463909 4 6 0 -1.844308 -0.639880 -0.147688 5 8 0 -2.765729 -0.482143 -0.950911 6 8 0 1.563321 1.894532 -0.370941 7 8 0 -0.674410 1.759252 0.125779 8 8 0 -1.953300 -0.319516 1.206768 9 1 0 -0.636970 2.714202 -0.123335 10 1 0 -2.654525 0.342376 1.346350 11 16 0 2.363678 -1.049559 0.116732 12 1 0 2.568801 -0.614673 -1.177415 13 1 0 0.402459 -0.414204 1.401402 14 1 0 -0.333435 -2.152179 -0.234487 15 1 0 -0.273616 -0.961977 -1.544679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147604 0.9571643 0.7498774 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.9381422573 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1587 LenP2D= 8083. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.972723073 A.U. after 14 cycles Convg = 0.6745D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1587 LenP2D= 8083. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.002987760 -0.002803206 0.001259446 2 6 0.004885192 -0.004635728 -0.003203063 3 6 -0.003614406 0.018310617 -0.003243700 4 6 -0.002807379 -0.013750935 -0.005065039 5 8 0.003298719 0.000377435 0.003070591 6 8 -0.000678362 0.001189991 0.000138667 7 8 -0.005739649 0.006342885 -0.006343964 8 8 0.000723666 0.007411345 0.004193088 9 1 -0.000011449 0.001223839 0.001439412 10 1 0.002833092 -0.006646506 0.006137300 11 16 0.000839421 -0.001339756 0.001188183 12 1 -0.000987705 -0.001342783 0.000614811 13 1 -0.001958324 0.000480773 -0.001421388 14 1 0.001056287 -0.002988783 -0.002808231 15 1 -0.000826863 -0.001829188 0.004043888 ------------------------------------------------------------------- Cartesian Forces: Max 0.018310617 RMS 0.004735652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009946706 RMS 0.002624489 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.17D-03 DEPred=-4.07D-03 R= 7.80D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 3.5615D+00 1.4850D+00 Trust test= 7.80D-01 RLast= 4.95D-01 DXMaxT set to 2.12D+00 ITU= 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00574 0.00604 0.00760 0.01297 Eigenvalues --- 0.01424 0.02998 0.03539 0.04234 0.04394 Eigenvalues --- 0.05394 0.06677 0.07107 0.07764 0.09066 Eigenvalues --- 0.09412 0.13092 0.15920 0.16208 0.17376 Eigenvalues --- 0.19982 0.21668 0.23193 0.24853 0.25193 Eigenvalues --- 0.26088 0.27764 0.28563 0.29004 0.29869 Eigenvalues --- 0.35981 0.37196 0.37264 0.41306 0.46927 Eigenvalues --- 0.54920 0.57697 0.79671 0.80003 RFO step: Lambda=-5.41073122D-03 EMin= 2.21584391D-03 Quartic linear search produced a step of -0.02712. Iteration 1 RMS(Cart)= 0.07079061 RMS(Int)= 0.00461963 Iteration 2 RMS(Cart)= 0.00508864 RMS(Int)= 0.00164098 Iteration 3 RMS(Cart)= 0.00002286 RMS(Int)= 0.00164090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90987 -0.00510 -0.00062 -0.02384 -0.02455 2.88532 R2 2.33273 0.00015 -0.00020 0.00697 0.00677 2.33950 R3 2.66573 -0.00778 -0.00056 -0.00947 -0.00996 2.65578 R4 2.93576 -0.00004 0.00015 -0.02961 -0.02976 2.90600 R5 3.58355 -0.00264 0.00022 -0.02009 -0.01987 3.56369 R6 2.06556 0.00047 0.00011 -0.00201 -0.00186 2.06370 R7 2.83266 0.00995 0.00015 0.04346 0.04325 2.87591 R8 2.08562 -0.00420 0.00024 -0.03046 -0.03022 2.05539 R9 2.07995 -0.00364 0.00025 -0.03108 -0.03083 2.04912 R10 2.32909 0.00355 -0.00041 0.01635 0.01594 2.34503 R11 2.63822 -0.00247 0.00033 -0.01521 -0.01496 2.62326 R12 1.86633 -0.00180 -0.00002 -0.00611 -0.00613 1.86019 R13 5.14692 0.00553 -0.00507 0.22410 0.21919 5.36611 R14 1.84120 0.00600 0.00087 -0.01775 -0.01692 1.82428 R15 4.47049 0.00209 -0.00220 0.07728 0.07537 4.54587 R16 2.60893 -0.00150 0.00030 -0.01717 -0.01687 2.59206 A1 2.22159 0.00052 0.00081 -0.00640 -0.00534 2.21625 A2 1.96103 -0.00422 -0.00131 -0.01085 -0.01226 1.94877 A3 2.10017 0.00372 0.00024 0.01707 0.01756 2.11773 A4 1.94407 0.00192 0.00061 0.00148 0.00192 1.94600 A5 1.95003 -0.00089 0.00003 0.01302 0.01318 1.96321 A6 1.88445 -0.00033 -0.00026 -0.01276 -0.01299 1.87145 A7 1.95789 -0.00026 0.00018 -0.00601 -0.00572 1.95216 A8 1.87981 -0.00011 -0.00038 0.00958 0.00905 1.88886 A9 1.84176 -0.00046 -0.00029 -0.00623 -0.00641 1.83535 A10 1.97557 -0.00372 -0.00053 -0.03027 -0.03183 1.94374 A11 1.88259 0.00115 -0.00001 0.02230 0.02236 1.90495 A12 1.92361 0.00270 0.00176 0.00668 0.00857 1.93218 A13 1.91365 0.00042 -0.00093 -0.00242 -0.00278 1.91087 A14 1.89911 0.00032 -0.00053 -0.00020 -0.00047 1.89864 A15 1.86617 -0.00073 0.00021 0.00595 0.00583 1.87201 A16 2.21084 -0.00025 -0.00033 0.00256 -0.00501 2.20583 A17 1.92264 0.00177 0.00041 0.01219 0.00449 1.92713 A18 2.14663 -0.00118 0.00000 0.00185 -0.00544 2.14118 A19 1.90429 0.00014 0.00034 0.00276 0.00311 1.90740 A20 1.92950 -0.00005 0.00046 -0.04540 -0.04503 1.88447 A21 1.69253 -0.00153 -0.00042 0.00565 0.00523 1.69776 D1 -2.20459 0.00038 -0.00521 0.13173 0.12637 -2.07822 D2 0.00037 0.00084 -0.00445 0.13505 0.13064 0.13101 D3 2.01806 -0.00040 -0.00494 0.12706 0.12226 2.14033 D4 0.90648 0.00094 -0.00025 0.12561 0.12520 1.03168 D5 3.11144 0.00141 0.00052 0.12893 0.12947 -3.04228 D6 -1.15405 0.00017 0.00003 0.12094 0.12109 -1.03296 D7 -3.11553 0.00026 -0.00318 0.06344 0.06024 -3.05529 D8 -0.00207 0.00073 0.00133 0.05738 0.05873 0.05666 D9 -1.09076 -0.00102 -0.00059 0.03477 0.03423 -1.05653 D10 3.07203 0.00001 0.00090 0.04161 0.04285 3.11488 D11 1.04050 -0.00123 -0.00036 0.01813 0.01773 1.05823 D12 2.99179 -0.00115 -0.00128 0.02095 0.01961 3.01140 D13 0.87140 -0.00012 0.00021 0.02778 0.02823 0.89962 D14 -1.16013 -0.00136 -0.00105 0.00431 0.00311 -1.15702 D15 0.97256 -0.00039 -0.00080 0.02600 0.02508 0.99764 D16 -1.14783 0.00064 0.00069 0.03283 0.03370 -1.11413 D17 3.10382 -0.00060 -0.00057 0.00936 0.00859 3.11241 D18 -0.92452 -0.00029 -0.00175 0.06070 0.05899 -0.86553 D19 1.27287 0.00137 -0.00075 0.06826 0.06751 1.34038 D20 -2.96816 0.00084 -0.00128 0.07289 0.07156 -2.89659 D21 2.42903 0.00187 0.00253 0.05834 0.06069 2.48972 D22 -0.62983 -0.00262 0.00036 -0.16481 -0.16397 -0.79379 D23 -1.75132 0.00117 0.00156 0.06490 0.06617 -1.68515 D24 1.47300 -0.00333 -0.00061 -0.15825 -0.15849 1.31452 D25 0.28415 0.00071 0.00103 0.07057 0.07134 0.35549 D26 -2.77471 -0.00379 -0.00114 -0.15258 -0.15331 -2.92803 D27 2.66066 0.00279 -0.00289 0.13286 0.12952 2.79017 D28 -0.40183 -0.00156 -0.00497 -0.08053 -0.08530 -0.48712 Item Value Threshold Converged? Maximum Force 0.009947 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.251847 0.001800 NO RMS Displacement 0.071268 0.001200 NO Predicted change in Energy=-3.544748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109732 0.948156 -1.216737 2 6 0 -1.567857 1.820539 -0.050406 3 6 0 -0.388598 2.218715 0.852695 4 6 0 0.289305 0.994731 1.451347 5 8 0 1.506453 0.847328 1.643054 6 8 0 -1.211166 1.204922 -2.423574 7 8 0 -0.488156 -0.230453 -0.769964 8 8 0 -0.659080 0.104514 1.936215 9 1 0 -0.137225 -0.726599 -1.544350 10 1 0 -0.243226 -0.763700 2.008366 11 16 0 -2.555628 3.323252 -0.618284 12 1 0 -1.675966 3.757072 -1.577161 13 1 0 -2.266813 1.226818 0.542520 14 1 0 -0.752441 2.859557 1.652668 15 1 0 0.346930 2.787187 0.294440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526846 0.000000 3 C 2.533161 1.537787 0.000000 4 C 3.012997 2.527108 1.521865 0.000000 5 O 3.877240 3.642297 2.469126 1.240938 0.000000 6 O 1.238011 2.477526 3.526802 4.160602 4.904160 7 O 1.405376 2.426950 2.939618 2.653252 3.311001 8 O 3.294833 2.778000 2.391029 1.388170 2.308083 9 H 1.964154 3.281233 3.805770 3.481251 3.916435 10 H 3.752676 3.559702 3.201797 1.919880 2.406292 11 S 2.844265 1.885821 2.842499 4.218889 5.267290 12 H 2.887999 2.468366 3.150883 4.545842 5.381839 13 H 2.124023 1.092065 2.146570 2.722788 3.948762 14 H 3.466209 2.155209 1.087667 2.145540 3.025188 15 H 2.790619 2.172495 1.084348 2.134163 2.631787 6 7 8 9 10 6 O 0.000000 7 O 2.305964 0.000000 8 O 4.530282 2.732183 0.000000 9 H 2.378478 0.984372 3.616271 0.000000 10 H 4.945146 2.839623 0.965368 3.554491 0.000000 11 S 3.090950 4.114154 4.525774 4.807033 5.380489 12 H 2.728722 4.238256 5.169047 4.740475 5.945261 13 H 3.148425 2.647616 2.405568 3.564549 3.194647 14 H 4.423121 3.935372 2.771169 4.843546 3.676113 15 H 3.509818 3.307033 3.302153 3.995278 3.986806 11 12 13 14 15 11 S 0.000000 12 H 1.371661 0.000000 13 H 2.413693 3.353258 0.000000 14 H 2.936617 3.477101 2.488291 0.000000 15 H 3.089543 2.921588 3.054169 1.748896 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617048 1.197061 0.013633 2 6 0 0.637163 -0.297126 0.327098 3 6 0 -0.418543 -1.058904 -0.491416 4 6 0 -1.823248 -0.558754 -0.186908 5 8 0 -2.752022 -0.432257 -1.000114 6 8 0 1.542669 1.872086 -0.455664 7 8 0 -0.638071 1.767388 0.286549 8 8 0 -2.002706 -0.423294 1.182933 9 1 0 -0.636857 2.708819 -0.001019 10 1 0 -2.746044 0.175269 1.328215 11 16 0 2.354518 -1.051671 0.132993 12 1 0 2.627493 -0.544234 -1.111774 13 1 0 0.394237 -0.408747 1.385934 14 1 0 -0.352801 -2.119486 -0.259330 15 1 0 -0.231795 -0.949932 -1.553989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090030 0.9544800 0.7543303 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.9592169674 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8077. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.973995941 A.U. after 15 cycles Convg = 0.2770D-08 -V/T = 2.0190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8077. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.001204182 -0.000206873 -0.005500138 2 6 -0.004001845 -0.003468589 -0.002637441 3 6 0.005437024 -0.008462346 -0.004058540 4 6 0.003614815 0.014584804 0.016407739 5 8 -0.006023382 -0.002832301 -0.008011877 6 8 0.001515753 -0.001635152 0.004132173 7 8 -0.003129697 0.007467030 -0.005840922 8 8 -0.001239323 0.009058054 -0.005922729 9 1 -0.000038184 -0.001714774 -0.000517248 10 1 0.003208250 -0.017880181 0.009150069 11 16 -0.004177694 0.000285994 0.001380810 12 1 0.001731508 -0.000225565 -0.001914022 13 1 -0.001869078 0.000332284 0.000529080 14 1 -0.002504019 0.001234951 0.005097824 15 1 0.006271690 0.003462663 -0.002294777 ------------------------------------------------------------------- Cartesian Forces: Max 0.017880181 RMS 0.005898392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016602639 RMS 0.003568176 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.27D-03 DEPred=-3.54D-03 R= 3.59D-01 Trust test= 3.59D-01 RLast= 5.47D-01 DXMaxT set to 2.12D+00 ITU= 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00539 0.00648 0.01172 0.01386 Eigenvalues --- 0.01652 0.03169 0.03596 0.04142 0.04456 Eigenvalues --- 0.05313 0.06354 0.07104 0.07791 0.09188 Eigenvalues --- 0.10007 0.13637 0.15925 0.16148 0.17554 Eigenvalues --- 0.20203 0.20747 0.24664 0.24772 0.25156 Eigenvalues --- 0.25783 0.27643 0.28333 0.28861 0.31842 Eigenvalues --- 0.35536 0.37218 0.37323 0.40245 0.46505 Eigenvalues --- 0.55279 0.57719 0.79746 0.80612 RFO step: Lambda=-4.48354576D-03 EMin= 2.14921558D-03 Quartic linear search produced a step of -0.34688. Iteration 1 RMS(Cart)= 0.05160710 RMS(Int)= 0.00267985 Iteration 2 RMS(Cart)= 0.00252861 RMS(Int)= 0.00062277 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00062272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88532 0.00016 0.00852 -0.03682 -0.02846 2.85686 R2 2.33950 -0.00449 -0.00235 0.00029 -0.00206 2.33745 R3 2.65578 -0.00544 0.00345 -0.04007 -0.03648 2.61929 R4 2.90600 0.00817 0.01032 -0.00536 0.00560 2.91160 R5 3.56369 0.00149 0.00689 -0.01127 -0.00438 3.55931 R6 2.06370 0.00152 0.00064 -0.00020 0.00028 2.06398 R7 2.87591 -0.00259 -0.01500 0.02730 0.01312 2.88903 R8 2.05539 0.00532 0.01048 -0.01051 -0.00003 2.05536 R9 2.04912 0.00725 0.01070 -0.01483 -0.00413 2.04499 R10 2.34503 -0.00681 -0.00553 0.00038 -0.00515 2.33988 R11 2.62326 0.00315 0.00519 -0.00082 0.00434 2.62761 R12 1.86019 0.00126 0.00213 -0.00460 -0.00248 1.85772 R13 5.36611 0.00551 -0.07603 0.28493 0.20914 5.57525 R14 1.82428 0.01660 0.00587 0.02795 0.03373 1.85801 R15 4.54587 0.00158 -0.02615 0.08831 0.06108 4.60695 R16 2.59206 0.00239 0.00585 -0.00377 0.00208 2.59415 A1 2.21625 0.00312 0.00185 0.02095 0.02289 2.23914 A2 1.94877 -0.00344 0.00425 -0.04497 -0.04117 1.90760 A3 2.11773 0.00033 -0.00609 0.02332 0.01732 2.13506 A4 1.94600 -0.00106 -0.00067 0.02181 0.02059 1.96658 A5 1.96321 -0.00151 -0.00457 -0.00244 -0.00664 1.95657 A6 1.87145 0.00141 0.00451 -0.00327 0.00093 1.87238 A7 1.95216 0.00281 0.00199 -0.00518 -0.00325 1.94892 A8 1.88886 -0.00086 -0.00314 0.00473 0.00225 1.89111 A9 1.83535 -0.00081 0.00222 -0.01777 -0.01599 1.81936 A10 1.94374 0.00078 0.01104 -0.00541 0.00697 1.95071 A11 1.90495 -0.00028 -0.00776 -0.00606 -0.01428 1.89067 A12 1.93218 0.00134 -0.00297 0.03286 0.02908 1.96126 A13 1.91087 -0.00173 0.00097 -0.03487 -0.03435 1.87652 A14 1.89864 -0.00065 0.00016 0.01300 0.01179 1.91044 A15 1.87201 0.00050 -0.00202 -0.00005 -0.00156 1.87044 A16 2.20583 0.00058 0.00174 -0.00527 -0.00620 2.19963 A17 1.92713 0.00037 -0.00156 0.02445 0.02267 1.94980 A18 2.14118 -0.00013 0.00189 -0.00707 -0.00784 2.13335 A19 1.90740 0.00168 -0.00108 0.01120 0.01012 1.91752 A20 1.88447 0.00984 0.01562 0.00017 0.01565 1.90012 A21 1.69776 -0.00213 -0.00181 -0.01350 -0.01532 1.68244 D1 -2.07822 -0.00060 -0.04384 0.11033 0.06679 -2.01143 D2 0.13101 0.00112 -0.04532 0.11904 0.07378 0.20479 D3 2.14033 0.00018 -0.04241 0.09429 0.05159 2.19191 D4 1.03168 -0.00045 -0.04343 0.08537 0.04219 1.07387 D5 -3.04228 0.00127 -0.04491 0.09408 0.04918 -2.99311 D6 -1.03296 0.00033 -0.04200 0.06933 0.02698 -1.00598 D7 -3.05529 -0.00090 -0.02090 -0.00032 -0.02128 -3.07656 D8 0.05666 -0.00070 -0.02037 -0.02361 -0.04392 0.01274 D9 -1.05653 -0.00158 -0.01187 -0.03107 -0.04252 -1.09905 D10 3.11488 0.00027 -0.01486 0.02001 0.00500 3.11988 D11 1.05823 -0.00096 -0.00615 0.00431 -0.00140 1.05684 D12 3.01140 -0.00095 -0.00680 -0.04109 -0.04755 2.96386 D13 0.89962 0.00090 -0.00979 0.00999 -0.00002 0.89960 D14 -1.15702 -0.00033 -0.00108 -0.00571 -0.00642 -1.16344 D15 0.99764 -0.00100 -0.00870 -0.01952 -0.02777 0.96987 D16 -1.11413 0.00085 -0.01169 0.03156 0.01975 -1.09438 D17 3.11241 -0.00038 -0.00298 0.01586 0.01335 3.12576 D18 -0.86553 0.00081 -0.02046 0.07511 0.05477 -0.81076 D19 1.34038 0.00045 -0.02342 0.09835 0.07454 1.41492 D20 -2.89659 0.00037 -0.02482 0.09085 0.06629 -2.83030 D21 2.48972 -0.00286 -0.02105 -0.14146 -0.16280 2.32692 D22 -0.79379 0.00356 0.05688 -0.04723 0.00933 -0.78447 D23 -1.68515 -0.00386 -0.02295 -0.17577 -0.19843 -1.88358 D24 1.31452 0.00256 0.05498 -0.08154 -0.02630 1.28822 D25 0.35549 -0.00460 -0.02475 -0.18800 -0.21289 0.14260 D26 -2.92803 0.00181 0.05318 -0.09377 -0.04076 -2.96879 D27 2.79017 -0.00247 -0.04493 0.07089 0.02580 2.81598 D28 -0.48712 0.00373 0.02959 0.16102 0.19039 -0.29674 Item Value Threshold Converged? Maximum Force 0.016603 0.000450 NO RMS Force 0.003568 0.000300 NO Maximum Displacement 0.171314 0.001800 NO RMS Displacement 0.052161 0.001200 NO Predicted change in Energy=-3.450485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101065 0.978028 -1.243577 2 6 0 -1.549054 1.817105 -0.068521 3 6 0 -0.381343 2.223036 0.851034 4 6 0 0.286518 1.005466 1.490361 5 8 0 1.504790 0.794722 1.557977 6 8 0 -1.144934 1.259281 -2.447301 7 8 0 -0.533474 -0.197350 -0.777192 8 8 0 -0.650711 0.100838 1.976832 9 1 0 -0.185441 -0.722638 -1.531749 10 1 0 -0.216016 -0.772562 2.099022 11 16 0 -2.560186 3.311375 -0.609226 12 1 0 -1.718458 3.708606 -1.618274 13 1 0 -2.250426 1.213948 0.512176 14 1 0 -0.777458 2.839036 1.655163 15 1 0 0.364058 2.813146 0.334104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511787 0.000000 3 C 2.540757 1.540751 0.000000 4 C 3.066032 2.541298 1.528808 0.000000 5 O 3.830507 3.607870 2.469280 1.238213 0.000000 6 O 1.236924 2.476505 3.520073 4.197459 4.824843 7 O 1.386069 2.364666 2.921050 2.694614 3.254495 8 O 3.367984 2.817102 2.417376 1.390469 2.302845 9 H 1.952863 3.232764 3.793815 3.513152 3.834797 10 H 3.875674 3.630649 3.249372 1.945352 2.389620 11 S 2.824171 1.883506 2.839753 4.222464 5.249222 12 H 2.824470 2.451165 3.176835 4.581540 5.382250 13 H 2.111719 1.092214 2.150943 2.726975 3.920599 14 H 3.459880 2.147276 1.087651 2.126307 3.065504 15 H 2.829014 2.194129 1.082160 2.147242 2.621673 6 7 8 9 10 6 O 0.000000 7 O 2.298896 0.000000 8 O 4.599913 2.772599 0.000000 9 H 2.384715 0.983062 3.633831 0.000000 10 H 5.065603 2.950297 0.983218 3.631243 0.000000 11 S 3.097185 4.055481 4.543274 4.771134 5.432153 12 H 2.648663 4.167506 5.203928 4.689729 6.013027 13 H 3.159537 2.569466 2.437893 3.491727 3.256244 14 H 4.411449 3.898143 2.759940 4.815850 3.681830 15 H 3.525304 3.332211 3.329404 4.035483 4.038407 11 12 13 14 15 11 S 0.000000 12 H 1.372763 0.000000 13 H 2.398477 3.323421 0.000000 14 H 2.920390 3.515256 2.473250 0.000000 15 H 3.112765 2.991739 3.069963 1.746118 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643604 1.192733 0.034330 2 6 0 0.629230 -0.293827 0.308977 3 6 0 -0.421332 -1.043277 -0.532780 4 6 0 -1.842551 -0.585667 -0.204170 5 8 0 -2.722743 -0.296269 -1.025560 6 8 0 1.550548 1.871786 -0.461976 7 8 0 -0.590104 1.731462 0.364366 8 8 0 -2.046888 -0.486612 1.167631 9 1 0 -0.610022 2.686812 0.133451 10 1 0 -2.834383 0.078732 1.331810 11 16 0 2.339208 -1.063623 0.132953 12 1 0 2.656926 -0.459709 -1.058190 13 1 0 0.382285 -0.426337 1.364623 14 1 0 -0.355882 -2.103031 -0.296935 15 1 0 -0.246452 -0.941209 -1.595827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148474 0.9529911 0.7578618 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0901289576 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.976656346 A.U. after 14 cycles Convg = 0.4684D-08 -V/T = 2.0189 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.004981761 0.002885779 -0.003428055 2 6 -0.009799039 0.003803779 0.001478829 3 6 0.001336452 -0.011404805 0.009627022 4 6 0.002057193 0.001548287 -0.005925494 5 8 -0.001593228 0.000765657 0.000423585 6 8 -0.000541604 -0.000820420 0.001623410 7 8 0.000718880 -0.004288963 -0.006918263 8 8 0.003213684 0.002293267 0.000198387 9 1 0.001262711 -0.002749652 -0.000821836 10 1 -0.001824476 -0.000629773 0.005298036 11 16 -0.003119317 0.002716157 -0.000146212 12 1 0.000661239 0.000593491 -0.001867448 13 1 -0.000091265 -0.000607527 0.001254356 14 1 -0.003943446 0.003830771 0.003511844 15 1 0.006680455 0.002063951 -0.004308161 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404805 RMS 0.003910514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008560761 RMS 0.002886873 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.66D-03 DEPred=-3.45D-03 R= 7.71D-01 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 3.5615D+00 1.4903D+00 Trust test= 7.71D-01 RLast= 4.97D-01 DXMaxT set to 2.12D+00 ITU= 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00495 0.00653 0.01083 0.01372 Eigenvalues --- 0.01925 0.03093 0.04012 0.04374 0.04705 Eigenvalues --- 0.05627 0.06332 0.07256 0.07905 0.09278 Eigenvalues --- 0.09568 0.12740 0.15606 0.16199 0.17639 Eigenvalues --- 0.20048 0.22713 0.24255 0.24947 0.25225 Eigenvalues --- 0.25416 0.28107 0.28479 0.28975 0.29535 Eigenvalues --- 0.36050 0.37189 0.37214 0.40475 0.46407 Eigenvalues --- 0.54913 0.58353 0.79707 0.79996 RFO step: Lambda=-4.08139371D-03 EMin= 2.36258910D-03 Quartic linear search produced a step of -0.06714. Iteration 1 RMS(Cart)= 0.04896483 RMS(Int)= 0.00718938 Iteration 2 RMS(Cart)= 0.00897688 RMS(Int)= 0.00012105 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00011883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85686 0.00856 0.00191 0.04118 0.04304 2.89991 R2 2.33745 -0.00175 0.00014 -0.00385 -0.00372 2.33373 R3 2.61929 0.00726 0.00245 0.01257 0.01506 2.63435 R4 2.91160 0.00618 -0.00038 0.04644 0.04598 2.95757 R5 3.55931 0.00452 0.00029 0.01758 0.01787 3.57718 R6 2.06398 0.00099 -0.00002 0.00074 0.00073 2.06471 R7 2.88903 -0.00546 -0.00088 -0.02513 -0.02610 2.86292 R8 2.05536 0.00620 0.00000 0.02821 0.02821 2.08358 R9 2.04499 0.00779 0.00028 0.03563 0.03590 2.08089 R10 2.33988 -0.00168 0.00035 -0.00348 -0.00314 2.33675 R11 2.62761 -0.00232 -0.00029 -0.00953 -0.00986 2.61775 R12 1.85772 0.00255 0.00017 0.00882 0.00898 1.86670 R13 5.57525 0.00571 -0.01404 0.27234 0.25838 5.83363 R14 1.85801 -0.00155 -0.00226 0.00952 0.00722 1.86523 R15 4.60695 -0.00044 -0.00410 0.07904 0.07499 4.68194 R16 2.59415 0.00196 -0.00014 0.01109 0.01095 2.60510 A1 2.23914 -0.00286 -0.00154 -0.01345 -0.01499 2.22416 A2 1.90760 0.00613 0.00276 0.02808 0.03066 1.93826 A3 2.13506 -0.00320 -0.00116 -0.01369 -0.01485 2.12021 A4 1.96658 -0.00443 -0.00138 -0.02569 -0.02720 1.93938 A5 1.95657 0.00086 0.00045 -0.00517 -0.00471 1.95185 A6 1.87238 0.00157 -0.00006 0.01561 0.01551 1.88790 A7 1.94892 0.00252 0.00022 0.00985 0.00994 1.95885 A8 1.89111 0.00053 -0.00015 -0.00196 -0.00211 1.88900 A9 1.81936 -0.00077 0.00107 0.01086 0.01190 1.83125 A10 1.95071 0.00155 -0.00047 0.00806 0.00721 1.95792 A11 1.89067 -0.00130 0.00096 -0.01632 -0.01548 1.87518 A12 1.96126 -0.00042 -0.00195 0.00604 0.00417 1.96542 A13 1.87652 0.00164 0.00231 0.02784 0.03039 1.90690 A14 1.91044 -0.00241 -0.00079 -0.02897 -0.02956 1.88087 A15 1.87044 0.00106 0.00011 0.00468 0.00491 1.87536 A16 2.19963 0.00145 0.00042 0.00646 0.00724 2.20687 A17 1.94980 -0.00334 -0.00152 -0.00617 -0.00754 1.94227 A18 2.13335 0.00192 0.00053 -0.00063 0.00026 2.13361 A19 1.91752 0.00339 -0.00068 0.01287 0.01219 1.92971 A20 1.90012 0.00341 -0.00105 0.03598 0.03489 1.93501 A21 1.68244 0.00112 0.00103 -0.00444 -0.00341 1.67903 D1 -2.01143 -0.00083 -0.00448 0.03198 0.02731 -1.98411 D2 0.20479 -0.00034 -0.00495 0.01996 0.01508 0.21987 D3 2.19191 0.00011 -0.00346 0.03936 0.03601 2.22792 D4 1.07387 0.00061 -0.00283 0.05068 0.04765 1.12152 D5 -2.99311 0.00110 -0.00330 0.03866 0.03542 -2.95769 D6 -1.00598 0.00154 -0.00181 0.05806 0.05635 -0.94963 D7 -3.07656 -0.00085 0.00143 -0.03387 -0.03245 -3.10901 D8 0.01274 0.00047 0.00295 -0.01660 -0.01364 -0.00090 D9 -1.09905 0.00163 0.00285 0.03037 0.03325 -1.06580 D10 3.11988 -0.00048 -0.00034 0.00172 0.00148 3.12136 D11 1.05684 -0.00069 0.00009 0.00286 0.00293 1.05976 D12 2.96386 0.00200 0.00319 0.05022 0.05342 3.01728 D13 0.89960 -0.00010 0.00000 0.02156 0.02165 0.92125 D14 -1.16344 -0.00032 0.00043 0.02271 0.02310 -1.14034 D15 0.96987 0.00125 0.00186 0.03293 0.03481 1.00468 D16 -1.09438 -0.00086 -0.00133 0.00428 0.00304 -1.09134 D17 3.12576 -0.00107 -0.00090 0.00542 0.00449 3.13025 D18 -0.81076 0.00215 -0.00368 0.09644 0.09282 -0.71794 D19 1.41492 -0.00108 -0.00500 0.06558 0.06046 1.47538 D20 -2.83030 0.00032 -0.00445 0.07426 0.06986 -2.76044 D21 2.32692 -0.00048 0.01093 -0.04541 -0.03454 2.29238 D22 -0.78447 -0.00163 -0.00063 -0.03278 -0.03338 -0.81785 D23 -1.88358 -0.00014 0.01332 -0.04320 -0.02974 -1.91333 D24 1.28822 -0.00129 0.00177 -0.03057 -0.02858 1.25963 D25 0.14260 0.00074 0.01429 -0.03759 -0.02340 0.11920 D26 -2.96879 -0.00041 0.00274 -0.02497 -0.02224 -2.99103 D27 2.81598 -0.00008 -0.00173 0.14833 0.14649 2.96247 D28 -0.29674 -0.00118 -0.01278 0.16025 0.14745 -0.14929 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.193803 0.001800 NO RMS Displacement 0.050961 0.001200 NO Predicted change in Energy=-2.429722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080736 0.990194 -1.245727 2 6 0 -1.572578 1.828233 -0.058012 3 6 0 -0.387000 2.218214 0.886337 4 6 0 0.298177 1.002507 1.476081 5 8 0 1.515487 0.787108 1.504785 6 8 0 -1.077169 1.308716 -2.438895 7 8 0 -0.563109 -0.231030 -0.816751 8 8 0 -0.624835 0.095120 1.969666 9 1 0 -0.221616 -0.751731 -1.583583 10 1 0 -0.188512 -0.759327 2.201578 11 16 0 -2.563746 3.338258 -0.624335 12 1 0 -1.743543 3.666399 -1.682642 13 1 0 -2.281287 1.224974 0.514336 14 1 0 -0.802597 2.832813 1.701955 15 1 0 0.379866 2.821588 0.376036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534564 0.000000 3 C 2.556364 1.565080 0.000000 4 C 3.051194 2.556362 1.514994 0.000000 5 O 3.787734 3.614197 2.459674 1.236554 0.000000 6 O 1.234958 2.486752 3.515777 4.160815 4.748321 7 O 1.394040 2.415632 2.988363 2.742354 3.278215 8 O 3.368643 2.830790 2.395348 1.385254 2.296941 9 H 1.971430 3.287656 3.866320 3.564980 3.863104 10 H 3.967468 3.703627 3.261135 1.966538 2.404287 11 S 2.845848 1.892964 2.876605 4.249480 5.261336 12 H 2.791466 2.459168 3.246090 4.608955 5.391779 13 H 2.143424 1.092599 2.170998 2.761897 3.948190 14 H 3.487325 2.167841 1.102581 2.147729 3.097950 15 H 2.849118 2.233201 1.101159 2.127398 2.588979 6 7 8 9 10 6 O 0.000000 7 O 2.294870 0.000000 8 O 4.594870 2.806119 0.000000 9 H 2.389346 0.987815 3.674959 0.000000 10 H 5.157568 3.087026 0.987036 3.785314 0.000000 11 S 3.101867 4.096266 4.583248 4.809755 5.515227 12 H 2.564106 4.163309 5.229234 4.673965 6.090348 13 H 3.190374 2.616080 2.477577 3.542721 3.341248 14 H 4.420962 3.973458 2.756488 4.897066 3.678340 15 H 3.512203 3.410340 3.314016 4.119526 4.059385 11 12 13 14 15 11 S 0.000000 12 H 1.378558 0.000000 13 H 2.417091 3.328129 0.000000 14 H 2.961207 3.610504 2.486385 0.000000 15 H 3.151594 3.075829 3.106451 1.776628 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616946 1.194492 0.037670 2 6 0 0.640441 -0.310741 0.335336 3 6 0 -0.430039 -1.070803 -0.516635 4 6 0 -1.838441 -0.598542 -0.219012 5 8 0 -2.697719 -0.281184 -1.049669 6 8 0 1.501295 1.866953 -0.501630 7 8 0 -0.597475 1.761834 0.420619 8 8 0 -2.064035 -0.518127 1.145381 9 1 0 -0.616172 2.724210 0.198668 10 1 0 -2.917024 -0.058800 1.334245 11 16 0 2.373619 -1.042710 0.126459 12 1 0 2.693604 -0.343617 -1.017788 13 1 0 0.400402 -0.452909 1.391718 14 1 0 -0.346643 -2.142709 -0.272196 15 1 0 -0.262041 -0.965067 -1.599754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901604 0.9465860 0.7533278 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.3463754274 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8076. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.978551195 A.U. after 14 cycles Convg = 0.5204D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8076. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000797426 -0.000806971 0.002762764 2 6 0.005176186 -0.001227812 -0.001058217 3 6 -0.001574698 0.005130905 -0.000407406 4 6 -0.000740060 -0.005187710 -0.001773948 5 8 0.002086046 0.001477569 0.000876023 6 8 -0.000424956 0.002163572 -0.001464691 7 8 -0.001769378 0.001189063 -0.004513806 8 8 0.000840809 -0.001737965 0.005493628 9 1 -0.000566299 0.001774237 0.001565779 10 1 -0.001567815 0.003542407 0.000847097 11 16 0.001218620 -0.000102957 -0.000310434 12 1 -0.000725836 -0.000147288 0.000223208 13 1 0.000558601 -0.000729828 0.000132405 14 1 0.001341606 -0.002752493 -0.002660250 15 1 -0.004650252 -0.002584730 0.000287846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493628 RMS 0.002312254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005351367 RMS 0.001816981 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.89D-03 DEPred=-2.43D-03 R= 7.80D-01 SS= 1.41D+00 RLast= 4.10D-01 DXNew= 3.5615D+00 1.2301D+00 Trust test= 7.80D-01 RLast= 4.10D-01 DXMaxT set to 2.12D+00 ITU= 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00493 0.00658 0.00989 0.01372 Eigenvalues --- 0.01948 0.03351 0.04036 0.04326 0.04642 Eigenvalues --- 0.05574 0.06371 0.07030 0.07890 0.09278 Eigenvalues --- 0.11037 0.13100 0.15759 0.16181 0.17390 Eigenvalues --- 0.19440 0.23876 0.24790 0.24995 0.25262 Eigenvalues --- 0.26989 0.27757 0.28691 0.29195 0.31347 Eigenvalues --- 0.37124 0.37202 0.37281 0.40600 0.46408 Eigenvalues --- 0.55288 0.57741 0.79717 0.80285 RFO step: Lambda=-2.30327017D-03 EMin= 2.21710845D-03 Quartic linear search produced a step of -0.07154. Iteration 1 RMS(Cart)= 0.06445074 RMS(Int)= 0.01016316 Iteration 2 RMS(Cart)= 0.01209261 RMS(Int)= 0.00031212 Iteration 3 RMS(Cart)= 0.00005784 RMS(Int)= 0.00030958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89991 -0.00430 -0.00308 -0.01246 -0.01576 2.88415 R2 2.33373 0.00197 0.00027 0.00317 0.00344 2.33717 R3 2.63435 -0.00231 -0.00108 -0.00750 -0.00842 2.62593 R4 2.95757 -0.00481 -0.00329 -0.01190 -0.01562 2.94195 R5 3.57718 -0.00043 -0.00128 -0.00284 -0.00412 3.57306 R6 2.06471 0.00011 -0.00005 -0.00006 -0.00007 2.06464 R7 2.86292 0.00154 0.00187 -0.00920 -0.00776 2.85517 R8 2.08358 -0.00401 -0.00202 -0.00896 -0.01098 2.07260 R9 2.08089 -0.00479 -0.00257 -0.01078 -0.01334 2.06754 R10 2.33675 0.00181 0.00022 0.00111 0.00133 2.33808 R11 2.61775 -0.00001 0.00071 -0.00583 -0.00529 2.61246 R12 1.86670 -0.00235 -0.00064 -0.00257 -0.00321 1.86349 R13 5.83363 0.00415 -0.01848 0.30184 0.28370 6.11733 R14 1.86523 -0.00535 -0.00052 -0.00920 -0.00987 1.85536 R15 4.68194 0.00001 -0.00536 0.07045 0.06535 4.74730 R16 2.60510 -0.00064 -0.00078 -0.00263 -0.00341 2.60169 A1 2.22416 -0.00128 0.00107 -0.00126 0.00006 2.22422 A2 1.93826 -0.00152 -0.00219 -0.01172 -0.01442 1.92384 A3 2.12021 0.00280 0.00106 0.01286 0.01417 2.13438 A4 1.93938 0.00042 0.00195 -0.01866 -0.01718 1.92220 A5 1.95185 -0.00067 0.00034 0.00044 0.00095 1.95281 A6 1.88790 0.00028 -0.00111 0.00476 0.00367 1.89157 A7 1.95885 -0.00035 -0.00071 -0.00177 -0.00229 1.95656 A8 1.88900 -0.00005 0.00015 0.00592 0.00595 1.89495 A9 1.83125 0.00040 -0.00085 0.01176 0.01091 1.84217 A10 1.95792 0.00148 -0.00052 0.00598 0.00402 1.96194 A11 1.87518 0.00080 0.00111 0.00191 0.00326 1.87845 A12 1.96542 -0.00321 -0.00030 -0.02942 -0.02914 1.93628 A13 1.90690 -0.00150 -0.00217 -0.00918 -0.01082 1.89609 A14 1.88087 0.00164 0.00212 0.01695 0.01945 1.90033 A15 1.87536 0.00074 -0.00035 0.01415 0.01359 1.88895 A16 2.20687 -0.00070 -0.00052 -0.00213 -0.00255 2.20432 A17 1.94227 -0.00150 0.00054 -0.00264 -0.00289 1.93937 A18 2.13361 0.00225 -0.00002 0.00579 0.00587 2.13948 A19 1.92971 -0.00091 -0.00087 0.00735 0.00648 1.93619 A20 1.93501 -0.00128 -0.00250 0.00007 -0.00259 1.93242 A21 1.67903 0.00069 0.00024 0.00732 0.00757 1.68660 D1 -1.98411 0.00066 -0.00195 0.10929 0.10712 -1.87700 D2 0.21987 0.00001 -0.00108 0.09273 0.09165 0.31152 D3 2.22792 0.00030 -0.00258 0.11003 0.10764 2.33556 D4 1.12152 0.00071 -0.00341 0.10561 0.10193 1.22345 D5 -2.95769 0.00006 -0.00253 0.08904 0.08647 -2.87122 D6 -0.94963 0.00035 -0.00403 0.10635 0.10245 -0.84718 D7 -3.10901 0.00039 0.00232 -0.00062 0.00175 -3.10726 D8 -0.00090 0.00035 0.00098 -0.00434 -0.00341 -0.00431 D9 -1.06580 -0.00138 -0.00238 -0.00945 -0.01145 -1.07725 D10 3.12136 -0.00093 -0.00011 -0.00293 -0.00262 3.11873 D11 1.05976 -0.00050 -0.00021 -0.00450 -0.00455 1.05522 D12 3.01728 -0.00055 -0.00382 0.00602 0.00228 3.01956 D13 0.92125 -0.00010 -0.00155 0.01254 0.01110 0.93236 D14 -1.14034 0.00033 -0.00165 0.01097 0.00918 -1.13116 D15 1.00468 -0.00082 -0.00249 -0.01090 -0.01338 0.99131 D16 -1.09134 -0.00037 -0.00022 -0.00438 -0.00455 -1.09590 D17 3.13025 0.00007 -0.00032 -0.00595 -0.00647 3.12377 D18 -0.71794 0.00046 -0.00664 0.10061 0.09410 -0.62384 D19 1.47538 0.00022 -0.00433 0.07463 0.07024 1.54562 D20 -2.76044 0.00022 -0.00500 0.08783 0.08276 -2.67768 D21 2.29238 -0.00076 0.00247 -0.05608 -0.05356 2.23882 D22 -0.81785 -0.00263 0.00239 -0.09279 -0.08996 -0.90780 D23 -1.91333 0.00017 0.00213 -0.05602 -0.05414 -1.96746 D24 1.25963 -0.00170 0.00204 -0.09274 -0.09053 1.16910 D25 0.11920 0.00115 0.00167 -0.03482 -0.03309 0.08611 D26 -2.99103 -0.00072 0.00159 -0.07154 -0.06948 -3.06051 D27 2.96247 -0.00078 -0.01048 0.08321 0.07239 3.03485 D28 -0.14929 -0.00250 -0.01055 0.04844 0.03774 -0.11155 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.260222 0.001800 NO RMS Displacement 0.066725 0.001200 NO Predicted change in Energy=-1.431504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048146 1.023566 -1.255462 2 6 0 -1.568671 1.820824 -0.062649 3 6 0 -0.391905 2.198692 0.883982 4 6 0 0.299636 0.983553 1.456690 5 8 0 1.515332 0.754571 1.435189 6 8 0 -0.939466 1.406948 -2.426283 7 8 0 -0.638517 -0.239882 -0.846993 8 8 0 -0.610365 0.120344 2.038023 9 1 0 -0.270952 -0.753158 -1.604534 10 1 0 -0.169510 -0.709922 2.321326 11 16 0 -2.559324 3.336771 -0.606313 12 1 0 -1.799583 3.633927 -1.715341 13 1 0 -2.272360 1.193912 0.490064 14 1 0 -0.806794 2.788035 1.710694 15 1 0 0.347426 2.813856 0.362435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526227 0.000000 3 C 2.527606 1.556815 0.000000 4 C 3.028842 2.549507 1.510889 0.000000 5 O 3.726041 3.590472 2.454969 1.237260 0.000000 6 O 1.236776 2.480717 3.447396 4.097819 4.621969 7 O 1.389584 2.393092 3.000622 2.771981 3.291862 8 O 3.443037 2.867543 2.387271 1.382454 2.298748 9 H 1.970439 3.269077 3.862740 3.565506 3.834576 10 H 4.070675 3.747755 3.251992 1.958456 2.401806 11 S 2.838304 1.890783 2.865991 4.238782 5.238159 12 H 2.755019 2.464154 3.286022 4.636053 5.404183 13 H 2.138826 1.092560 2.168148 2.755682 3.928472 14 H 3.459723 2.158866 1.096773 2.131868 3.098895 15 H 2.787535 2.199599 1.094097 2.133000 2.599128 6 7 8 9 10 6 O 0.000000 7 O 2.301473 0.000000 8 O 4.657648 2.907554 0.000000 9 H 2.405876 0.986117 3.761174 0.000000 10 H 5.254880 3.237152 0.981812 3.927409 0.000000 11 S 3.108126 4.066924 4.597429 4.791723 5.536967 12 H 2.490918 4.136242 5.277049 4.647096 6.149865 13 H 3.213576 2.552044 2.512161 3.490567 3.376401 14 H 4.363437 3.967160 2.694866 4.880360 3.607590 15 H 3.378229 3.429303 3.313603 4.120067 4.064664 11 12 13 14 15 11 S 0.000000 12 H 1.376754 0.000000 13 H 2.424095 3.322800 0.000000 14 H 2.956517 3.665908 2.485770 0.000000 15 H 3.108232 3.098277 3.082821 1.775018 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617926 1.188276 -0.063776 2 6 0 -0.636698 -0.312794 -0.339099 3 6 0 0.423740 -1.032960 0.544364 4 6 0 1.830580 -0.566627 0.250899 5 8 0 2.658271 -0.168785 1.080031 6 8 0 -1.464598 1.851257 0.547140 7 8 0 0.549767 1.753515 -0.561714 8 8 0 2.108110 -0.641108 -1.101362 9 1 0 0.587253 2.718426 -0.361796 10 1 0 2.985701 -0.247279 -1.298056 11 16 0 -2.364516 -1.048330 -0.118436 12 1 0 -2.743418 -0.250375 0.937572 13 1 0 -0.381870 -0.473615 -1.389283 14 1 0 0.358989 -2.106995 0.331836 15 1 0 0.215018 -0.881277 1.607602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9790399 0.9491112 0.7597862 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.7238739730 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8074. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.980212534 A.U. after 17 cycles Convg = 0.4132D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8074. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000618195 -0.000558919 0.000135439 2 6 0.001207028 -0.001357351 -0.000806340 3 6 -0.002419930 0.004009728 -0.001508370 4 6 0.002183016 -0.001442313 0.000007591 5 8 0.001201678 -0.000274418 0.000352182 6 8 0.000024369 0.000275819 0.000309569 7 8 -0.001170258 0.000202756 -0.004571289 8 8 -0.000869844 0.000211675 0.003446580 9 1 0.000267846 0.000686224 0.000711336 10 1 0.000059497 -0.001362290 0.001649662 11 16 -0.001034295 0.000650710 0.000460883 12 1 0.000555660 -0.000464996 -0.000120559 13 1 0.000206293 -0.000143432 -0.000292259 14 1 0.000280538 -0.000027741 -0.000488527 15 1 0.000126597 -0.000405451 0.000714101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571289 RMS 0.001346209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003535022 RMS 0.000869469 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -1.66D-03 DEPred=-1.43D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 3.5615D+00 1.3557D+00 Trust test= 1.16D+00 RLast= 4.52D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00480 0.00654 0.00841 0.01381 Eigenvalues --- 0.01837 0.02628 0.04003 0.04344 0.04714 Eigenvalues --- 0.05662 0.06440 0.06893 0.08075 0.09350 Eigenvalues --- 0.11013 0.13842 0.15797 0.16690 0.17314 Eigenvalues --- 0.19803 0.23678 0.24792 0.25205 0.25350 Eigenvalues --- 0.26097 0.27715 0.28696 0.29093 0.33487 Eigenvalues --- 0.36785 0.37181 0.37263 0.40836 0.46046 Eigenvalues --- 0.55222 0.58109 0.79722 0.80283 RFO step: Lambda=-1.08312032D-03 EMin= 2.30165667D-03 Quartic linear search produced a step of 0.60192. Iteration 1 RMS(Cart)= 0.05901644 RMS(Int)= 0.02033675 Iteration 2 RMS(Cart)= 0.02399553 RMS(Int)= 0.00044144 Iteration 3 RMS(Cart)= 0.00019174 RMS(Int)= 0.00041920 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88415 -0.00042 -0.00948 0.00201 -0.00775 2.87640 R2 2.33717 -0.00020 0.00207 0.00011 0.00218 2.33934 R3 2.62593 -0.00058 -0.00507 -0.00435 -0.00925 2.61669 R4 2.94195 0.00069 -0.00940 0.01081 0.00078 2.94273 R5 3.57306 0.00030 -0.00248 0.00023 -0.00225 3.57081 R6 2.06464 -0.00019 -0.00004 -0.00242 -0.00240 2.06224 R7 2.85517 0.00351 -0.00467 0.02566 0.02040 2.87556 R8 2.07260 -0.00049 -0.00661 0.00315 -0.00345 2.06915 R9 2.06754 -0.00048 -0.00803 0.00606 -0.00198 2.06557 R10 2.33808 0.00123 0.00080 0.00413 0.00493 2.34301 R11 2.61246 0.00195 -0.00318 0.00657 0.00315 2.61561 R12 1.86349 -0.00080 -0.00193 -0.00140 -0.00334 1.86015 R13 6.11733 0.00354 0.17076 0.19705 0.36823 6.48556 R14 1.85536 -0.00001 -0.00594 0.00662 0.00047 1.85583 R15 4.74730 0.00010 0.03934 0.03424 0.07401 4.82130 R16 2.60169 0.00030 -0.00205 0.00054 -0.00151 2.60018 A1 2.22422 -0.00071 0.00004 -0.00585 -0.00554 2.21868 A2 1.92384 0.00065 -0.00868 0.00335 -0.00598 1.91787 A3 2.13438 0.00006 0.00853 0.00215 0.01096 2.14533 A4 1.92220 0.00110 -0.01034 0.00310 -0.00782 1.91438 A5 1.95281 -0.00050 0.00057 -0.00554 -0.00483 1.94797 A6 1.89157 -0.00026 0.00221 0.00318 0.00544 1.89701 A7 1.95656 -0.00058 -0.00138 -0.00645 -0.00761 1.94895 A8 1.89495 -0.00004 0.00358 0.00296 0.00632 1.90127 A9 1.84217 0.00024 0.00657 0.00335 0.00999 1.85216 A10 1.96194 -0.00060 0.00242 -0.00792 -0.00755 1.95440 A11 1.87845 0.00035 0.00196 -0.00152 0.00075 1.87920 A12 1.93628 0.00045 -0.01754 0.01764 0.00088 1.93715 A13 1.89609 0.00010 -0.00651 0.00463 -0.00116 1.89493 A14 1.90033 -0.00006 0.01171 -0.01297 -0.00074 1.89958 A15 1.88895 -0.00023 0.00818 0.00045 0.00836 1.89731 A16 2.20432 0.00068 -0.00154 -0.00419 -0.00548 2.19884 A17 1.93937 -0.00084 -0.00174 0.01069 0.00796 1.94733 A18 2.13948 0.00016 0.00353 -0.00649 -0.00272 2.13677 A19 1.93619 -0.00010 0.00390 0.00670 0.01060 1.94679 A20 1.93242 0.00014 -0.00156 0.00894 0.00717 1.93959 A21 1.68660 -0.00174 0.00456 -0.01432 -0.00976 1.67683 D1 -1.87700 0.00049 0.06448 0.05648 0.12060 -1.75639 D2 0.31152 0.00020 0.05517 0.04632 0.10150 0.41302 D3 2.33556 0.00006 0.06479 0.04920 0.11423 2.44979 D4 1.22345 0.00033 0.06136 0.04685 0.10780 1.33125 D5 -2.87122 0.00004 0.05205 0.03669 0.08869 -2.78253 D6 -0.84718 -0.00011 0.06167 0.03956 0.10143 -0.74575 D7 -3.10726 0.00064 0.00105 0.04568 0.04684 -3.06042 D8 -0.00431 0.00046 -0.00205 0.03641 0.03424 0.02993 D9 -1.07725 -0.00033 -0.00689 -0.03114 -0.03761 -1.11486 D10 3.11873 -0.00033 -0.00158 -0.03113 -0.03218 3.08656 D11 1.05522 -0.00051 -0.00274 -0.04074 -0.04328 1.01194 D12 3.01956 -0.00009 0.00137 -0.02149 -0.02008 2.99948 D13 0.93236 -0.00009 0.00668 -0.02148 -0.01464 0.91771 D14 -1.13116 -0.00027 0.00553 -0.03109 -0.02574 -1.15690 D15 0.99131 -0.00003 -0.00805 -0.02371 -0.03180 0.95951 D16 -1.09590 -0.00002 -0.00274 -0.02370 -0.02636 -1.12226 D17 3.12377 -0.00021 -0.00390 -0.03331 -0.03746 3.08631 D18 -0.62384 -0.00034 0.05664 0.01997 0.07674 -0.54710 D19 1.54562 0.00029 0.04228 0.01490 0.05716 1.60278 D20 -2.67768 0.00008 0.04981 0.01706 0.06676 -2.61092 D21 2.23882 -0.00036 -0.03224 -0.02220 -0.05436 2.18446 D22 -0.90780 -0.00024 -0.05415 -0.01963 -0.07318 -0.98098 D23 -1.96746 -0.00023 -0.03259 -0.02590 -0.05878 -2.02624 D24 1.16910 -0.00010 -0.05449 -0.02333 -0.07760 1.09150 D25 0.08611 -0.00048 -0.01992 -0.03002 -0.04985 0.03626 D26 -3.06051 -0.00036 -0.04182 -0.02746 -0.06867 -3.12918 D27 3.03485 -0.00184 0.04357 -0.00125 0.04186 3.07671 D28 -0.11155 -0.00172 0.02272 0.00121 0.02380 -0.08774 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.236539 0.001800 NO RMS Displacement 0.065621 0.001200 NO Predicted change in Energy=-9.319479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028665 1.051692 -1.273691 2 6 0 -1.566838 1.808501 -0.067673 3 6 0 -0.390801 2.193195 0.877793 4 6 0 0.297659 0.966683 1.458491 5 8 0 1.508520 0.709410 1.388510 6 8 0 -0.824294 1.502556 -2.408336 7 8 0 -0.717847 -0.248680 -0.913420 8 8 0 -0.597652 0.148430 2.125333 9 1 0 -0.298734 -0.739335 -1.656756 10 1 0 -0.158520 -0.669168 2.446498 11 16 0 -2.568538 3.324096 -0.587412 12 1 0 -1.855511 3.583276 -1.735310 13 1 0 -2.257833 1.159335 0.472722 14 1 0 -0.805977 2.782877 1.701691 15 1 0 0.351833 2.799170 0.352388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522126 0.000000 3 C 2.517693 1.557228 0.000000 4 C 3.038285 2.552290 1.521683 0.000000 5 O 3.693477 3.575794 2.463711 1.239868 0.000000 6 O 1.237928 2.474606 3.385785 4.061809 4.526273 7 O 1.384691 2.380770 3.046006 2.852073 3.342683 8 O 3.543305 2.916236 2.404206 1.384123 2.300775 9 H 1.971628 3.259562 3.877132 3.601521 3.826052 10 H 4.190264 3.800428 3.272294 1.964756 2.408077 11 S 2.829489 1.889592 2.858024 4.237711 5.230990 12 H 2.702903 2.452380 3.302424 4.656507 5.416093 13 H 2.138317 1.091292 2.172270 2.745796 3.902117 14 H 3.449563 2.158464 1.094945 2.139093 3.123179 15 H 2.757460 2.199813 1.093051 2.141122 2.603569 6 7 8 9 10 6 O 0.000000 7 O 2.304980 0.000000 8 O 4.737000 3.066946 0.000000 9 H 2.422223 0.984351 3.896367 0.000000 10 H 5.359948 3.432011 0.982064 4.106248 0.000000 11 S 3.110652 4.036838 4.618250 4.775665 5.564076 12 H 2.417802 4.080891 5.318358 4.595072 6.200852 13 H 3.236252 2.505085 2.551324 3.460881 3.412671 14 H 4.304867 4.004611 2.676412 4.893102 3.590341 15 H 3.268957 3.469276 3.327353 4.120791 4.083518 11 12 13 14 15 11 S 0.000000 12 H 1.375955 0.000000 13 H 2.430352 3.303447 0.000000 14 H 2.939308 3.681730 2.500828 0.000000 15 H 3.112449 3.137782 3.084461 1.778035 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640951 1.183599 -0.088386 2 6 0 -0.628175 -0.317747 -0.338715 3 6 0 0.425491 -0.994905 0.586598 4 6 0 1.840581 -0.531904 0.272482 5 8 0 2.642245 -0.039813 1.080228 6 8 0 -1.455136 1.820543 0.592696 7 8 0 0.459664 1.770705 -0.689487 8 8 0 2.165201 -0.751944 -1.054921 9 1 0 0.515758 2.731158 -0.481326 10 1 0 3.056843 -0.397813 -1.264720 11 16 0 -2.344393 -1.075535 -0.113074 12 1 0 -2.766969 -0.193459 0.854719 13 1 0 -0.352475 -0.496437 -1.379377 14 1 0 0.367396 -2.075714 0.421126 15 1 0 0.212268 -0.789360 1.638761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487577 0.9468575 0.7595439 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.3805094360 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8069. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.981253640 A.U. after 14 cycles Convg = 0.4553D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8069. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000248599 0.000604324 -0.000371322 2 6 0.000695016 0.000297018 -0.000165417 3 6 -0.001144244 -0.003289015 0.000450265 4 6 0.004612096 0.002389574 0.000469531 5 8 -0.002383435 -0.000125822 -0.000198633 6 8 -0.000013337 -0.001206523 0.000602948 7 8 -0.000124076 -0.000475718 -0.002637156 8 8 -0.001592764 0.001709608 0.000725951 9 1 0.000228253 -0.000242440 -0.000658949 10 1 0.000665697 -0.001057663 0.000945977 11 16 -0.002116282 0.001094227 0.000364546 12 1 0.000889399 0.000189977 -0.000490243 13 1 -0.000015372 -0.000132645 0.000187339 14 1 0.000158925 0.000366049 0.000289635 15 1 0.000388722 -0.000120950 0.000485529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612096 RMS 0.001264992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002486269 RMS 0.000862265 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.04D-03 DEPred=-9.32D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 3.5615D+00 1.5396D+00 Trust test= 1.12D+00 RLast= 5.13D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00423 0.00668 0.00712 0.01404 Eigenvalues --- 0.01696 0.02590 0.04013 0.04332 0.04770 Eigenvalues --- 0.05704 0.06380 0.06816 0.08064 0.09455 Eigenvalues --- 0.10997 0.13643 0.15818 0.16641 0.17264 Eigenvalues --- 0.20001 0.23667 0.24782 0.25110 0.25897 Eigenvalues --- 0.26410 0.27769 0.28713 0.29229 0.33520 Eigenvalues --- 0.36815 0.37172 0.37278 0.41061 0.46908 Eigenvalues --- 0.55360 0.58422 0.80005 0.81232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.20773278D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43015 -0.43015 Iteration 1 RMS(Cart)= 0.04073936 RMS(Int)= 0.01802248 Iteration 2 RMS(Cart)= 0.02240940 RMS(Int)= 0.00028688 Iteration 3 RMS(Cart)= 0.00015581 RMS(Int)= 0.00026252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87640 0.00139 -0.00333 0.00434 0.00112 2.87752 R2 2.33934 -0.00099 0.00094 -0.00142 -0.00049 2.33886 R3 2.61669 0.00085 -0.00398 -0.00133 -0.00537 2.61132 R4 2.94273 0.00117 0.00034 0.00259 0.00253 2.94527 R5 3.57081 0.00171 -0.00097 0.00878 0.00781 3.57862 R6 2.06224 0.00010 -0.00103 0.00047 -0.00047 2.06178 R7 2.87556 -0.00188 0.00877 -0.01020 -0.00187 2.87369 R8 2.06915 0.00035 -0.00149 0.00171 0.00022 2.06937 R9 2.06557 -0.00004 -0.00085 -0.00103 -0.00188 2.06369 R10 2.34301 -0.00229 0.00212 -0.00465 -0.00253 2.34048 R11 2.61561 0.00000 0.00136 0.00008 0.00143 2.61704 R12 1.86015 0.00072 -0.00143 0.00156 0.00013 1.86028 R13 6.48556 0.00249 0.15839 0.19076 0.34899 6.83455 R14 1.85583 0.00026 0.00020 0.00173 0.00203 1.85786 R15 4.82130 -0.00058 0.03183 0.02119 0.05366 4.87496 R16 2.60018 0.00091 -0.00065 0.00478 0.00413 2.60431 A1 2.21868 0.00030 -0.00238 0.00161 -0.00092 2.21777 A2 1.91787 0.00152 -0.00257 0.00391 0.00158 1.91945 A3 2.14533 -0.00181 0.00471 -0.00496 -0.00039 2.14495 A4 1.91438 0.00030 -0.00336 0.00048 -0.00256 1.91182 A5 1.94797 0.00027 -0.00208 0.00092 -0.00148 1.94649 A6 1.89701 -0.00042 0.00234 -0.00125 0.00121 1.89822 A7 1.94895 -0.00021 -0.00328 0.00000 -0.00330 1.94565 A8 1.90127 0.00023 0.00272 -0.00040 0.00185 1.90312 A9 1.85216 -0.00019 0.00430 0.00016 0.00471 1.85687 A10 1.95440 0.00123 -0.00325 0.01245 0.00829 1.96269 A11 1.87920 -0.00004 0.00032 0.00342 0.00391 1.88311 A12 1.93715 0.00000 0.00038 -0.01250 -0.01178 1.92537 A13 1.89493 -0.00021 -0.00050 -0.01250 -0.01289 1.88204 A14 1.89958 -0.00097 -0.00032 0.00078 0.00092 1.90050 A15 1.89731 -0.00003 0.00360 0.00829 0.01178 1.90909 A16 2.19884 0.00135 -0.00236 0.00519 0.00325 2.20209 A17 1.94733 -0.00180 0.00342 -0.00809 -0.00558 1.94175 A18 2.13677 0.00048 -0.00117 0.00303 0.00228 2.13905 A19 1.94679 -0.00031 0.00456 -0.00025 0.00431 1.95110 A20 1.93959 -0.00106 0.00308 0.00223 0.00541 1.94500 A21 1.67683 -0.00073 -0.00420 -0.00545 -0.00965 1.66719 D1 -1.75639 -0.00009 0.05188 -0.02435 0.02738 -1.72901 D2 0.41302 0.00005 0.04366 -0.02335 0.02028 0.43330 D3 2.44979 -0.00028 0.04914 -0.02339 0.02592 2.47571 D4 1.33125 0.00005 0.04637 -0.01290 0.03338 1.36463 D5 -2.78253 0.00019 0.03815 -0.01190 0.02627 -2.75625 D6 -0.74575 -0.00015 0.04363 -0.01194 0.03192 -0.71384 D7 -3.06042 -0.00016 0.02015 -0.02580 -0.00565 -3.06606 D8 0.02993 0.00004 0.01473 -0.01470 0.00003 0.02996 D9 -1.11486 0.00059 -0.01618 -0.01986 -0.03633 -1.15119 D10 3.08656 0.00014 -0.01384 -0.01405 -0.02789 3.05867 D11 1.01194 0.00020 -0.01862 -0.01903 -0.03778 0.97416 D12 2.99948 0.00017 -0.00864 -0.02140 -0.03028 2.96920 D13 0.91771 -0.00028 -0.00630 -0.01558 -0.02185 0.89587 D14 -1.15690 -0.00022 -0.01107 -0.02056 -0.03174 -1.18864 D15 0.95951 0.00038 -0.01368 -0.02134 -0.03526 0.92425 D16 -1.12226 -0.00006 -0.01134 -0.01553 -0.02682 -1.14908 D17 3.08631 0.00000 -0.01611 -0.02051 -0.03672 3.04960 D18 -0.54710 -0.00066 0.03301 -0.04890 -0.01595 -0.56306 D19 1.60278 -0.00022 0.02459 -0.04760 -0.02276 1.58002 D20 -2.61092 -0.00018 0.02872 -0.04799 -0.01947 -2.63039 D21 2.18446 -0.00079 -0.02338 -0.03029 -0.05347 2.13099 D22 -0.98098 0.00025 -0.03148 -0.02434 -0.05555 -1.03653 D23 -2.02624 -0.00023 -0.02528 -0.02660 -0.05200 -2.07824 D24 1.09150 0.00081 -0.03338 -0.02064 -0.05408 1.03742 D25 0.03626 -0.00093 -0.02144 -0.02332 -0.04470 -0.00844 D26 -3.12918 0.00011 -0.02954 -0.01736 -0.04678 3.10723 D27 3.07671 -0.00186 0.01800 0.02607 0.04417 3.12089 D28 -0.08774 -0.00085 0.01024 0.03182 0.04220 -0.04554 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.246889 0.001800 NO RMS Displacement 0.053098 0.001200 NO Predicted change in Energy=-3.928182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019855 1.062321 -1.299616 2 6 0 -1.566913 1.788807 -0.078296 3 6 0 -0.390776 2.175363 0.868495 4 6 0 0.295337 0.958412 1.469145 5 8 0 1.495182 0.669740 1.364324 6 8 0 -0.802200 1.543960 -2.418758 7 8 0 -0.726079 -0.248766 -0.976729 8 8 0 -0.594311 0.191751 2.203071 9 1 0 -0.306373 -0.725144 -1.729055 10 1 0 -0.157818 -0.605806 2.577146 11 16 0 -2.587328 3.305945 -0.571491 12 1 0 -1.853787 3.597650 -1.701137 13 1 0 -2.246231 1.120197 0.452614 14 1 0 -0.802566 2.768573 1.691717 15 1 0 0.350520 2.769034 0.329399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522720 0.000000 3 C 2.517004 1.558569 0.000000 4 C 3.067013 2.559707 1.520691 0.000000 5 O 3.684577 3.565093 2.463653 1.238527 0.000000 6 O 1.237670 2.474368 3.372532 4.082064 4.511533 7 O 1.381851 2.380312 3.064912 2.912537 3.355321 8 O 3.634253 2.949775 2.399424 1.384879 2.301728 9 H 1.971929 3.260968 3.894526 3.664001 3.841913 10 H 4.307556 3.843318 3.272409 1.969719 2.414615 11 S 2.832135 1.893726 2.859478 4.240856 5.231046 12 H 2.698991 2.447003 3.281206 4.651344 5.402342 13 H 2.139547 1.091045 2.174637 2.742094 3.877151 14 H 3.450592 2.162663 1.095063 2.128758 3.129207 15 H 2.728459 2.191714 1.092058 2.140191 2.605447 6 7 8 9 10 6 O 0.000000 7 O 2.301979 0.000000 8 O 4.820061 3.212872 0.000000 9 H 2.422884 0.984420 4.047866 0.000000 10 H 5.476840 3.616687 0.983136 4.310414 0.000000 11 S 3.115072 4.032920 4.622609 4.774138 5.578372 12 H 2.416290 4.073256 5.331910 4.591494 6.232901 13 H 3.241848 2.495585 2.579719 3.453695 3.442992 14 H 4.289019 4.028745 2.635311 4.914666 3.547693 15 H 3.222102 3.460080 3.323513 4.108287 4.086603 11 12 13 14 15 11 S 0.000000 12 H 1.378142 0.000000 13 H 2.437752 3.306120 0.000000 14 H 2.931936 3.647450 2.517278 0.000000 15 H 3.119427 3.109445 3.078468 1.784802 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674148 1.184762 -0.106111 2 6 0 -0.617952 -0.319654 -0.334696 3 6 0 0.445458 -0.951604 0.613426 4 6 0 1.859392 -0.499176 0.283881 5 8 0 2.641768 0.073792 1.054300 6 8 0 -1.497217 1.804992 0.579236 7 8 0 0.390235 1.798443 -0.738563 8 8 0 2.205430 -0.838225 -1.013498 9 1 0 0.418786 2.764510 -0.551527 10 1 0 3.112322 -0.530411 -1.235653 11 16 0 -2.317678 -1.121704 -0.102648 12 1 0 -2.748077 -0.242183 0.867133 13 1 0 -0.327976 -0.506712 -1.369733 14 1 0 0.403610 -2.038753 0.488848 15 1 0 0.225954 -0.697155 1.652494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9193274 0.9459196 0.7524493 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.0950039954 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8064. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.981753759 A.U. after 14 cycles Convg = 0.5747D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8064. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.001313276 0.001033331 -0.000290101 2 6 0.001118770 0.000530596 0.000673035 3 6 -0.001638351 -0.003243588 0.000378075 4 6 0.003184089 0.001819504 -0.000865025 5 8 -0.001017443 -0.000370172 0.000291726 6 8 0.000338579 -0.000454281 -0.000039103 7 8 -0.000041611 -0.001679082 -0.001082664 8 8 -0.001390495 0.000612688 0.001142773 9 1 0.000303006 0.000009804 -0.000465118 10 1 0.000482499 -0.000484383 -0.000136044 11 16 -0.000587490 -0.000300082 -0.000271496 12 1 0.000064698 0.000388511 0.000083062 13 1 -0.000575077 0.000145370 0.000191908 14 1 -0.000004169 0.001140042 -0.000761277 15 1 0.001076270 0.000851742 0.001150248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243588 RMS 0.001038544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001704992 RMS 0.000672177 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -5.00D-04 DEPred=-3.93D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 3.5615D+00 1.2005D+00 Trust test= 1.27D+00 RLast= 4.00D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00477 0.00575 0.00732 0.01402 Eigenvalues --- 0.01648 0.02577 0.04011 0.04347 0.04790 Eigenvalues --- 0.05810 0.06328 0.06733 0.08060 0.09877 Eigenvalues --- 0.11076 0.13956 0.15755 0.16769 0.17318 Eigenvalues --- 0.20089 0.23589 0.24741 0.24986 0.25852 Eigenvalues --- 0.26305 0.27763 0.28721 0.29191 0.32209 Eigenvalues --- 0.36827 0.37179 0.37330 0.40931 0.46313 Eigenvalues --- 0.55311 0.58251 0.79984 0.80670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.56963744D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21175 0.04090 -0.25264 Iteration 1 RMS(Cart)= 0.04181995 RMS(Int)= 0.00230469 Iteration 2 RMS(Cart)= 0.00263869 RMS(Int)= 0.00024082 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00024081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87752 0.00095 -0.00172 0.00112 -0.00063 2.87689 R2 2.33886 -0.00008 0.00045 0.00111 0.00156 2.34042 R3 2.61132 0.00170 -0.00347 0.00359 0.00013 2.61145 R4 2.94527 0.00081 0.00073 0.00017 0.00049 2.94576 R5 3.57862 0.00040 0.00109 0.00161 0.00269 3.58132 R6 2.06178 0.00031 -0.00070 -0.00037 -0.00100 2.06077 R7 2.87369 -0.00086 0.00476 -0.00522 -0.00088 2.87281 R8 2.06937 0.00005 -0.00083 0.00097 0.00015 2.06951 R9 2.06369 0.00063 -0.00090 0.00436 0.00346 2.06715 R10 2.34048 -0.00092 0.00071 -0.00131 -0.00060 2.33987 R11 2.61704 0.00053 0.00110 0.00441 0.00540 2.62245 R12 1.86028 0.00048 -0.00082 0.00023 -0.00059 1.85970 R13 6.83455 0.00119 0.16693 0.05052 0.21749 7.05204 R14 1.85786 -0.00007 0.00055 0.00209 0.00262 1.86048 R15 4.87496 -0.00036 0.03006 0.00350 0.03403 4.90899 R16 2.60431 0.00005 0.00049 -0.00053 -0.00004 2.60427 A1 2.21777 -0.00001 -0.00159 -0.00078 -0.00234 2.21543 A2 1.91945 0.00125 -0.00117 0.00395 0.00271 1.92216 A3 2.14495 -0.00124 0.00269 -0.00323 -0.00051 2.14443 A4 1.91182 0.00090 -0.00252 0.00177 -0.00073 1.91109 A5 1.94649 -0.00024 -0.00153 0.00038 -0.00125 1.94525 A6 1.89822 -0.00036 0.00163 0.00005 0.00177 1.89999 A7 1.94565 -0.00016 -0.00262 0.00173 -0.00081 1.94483 A8 1.90312 0.00016 0.00199 0.00072 0.00237 1.90550 A9 1.85687 -0.00034 0.00352 -0.00485 -0.00118 1.85568 A10 1.96269 0.00048 -0.00015 -0.00180 -0.00309 1.95960 A11 1.88311 -0.00076 0.00102 -0.00259 -0.00141 1.88170 A12 1.92537 0.00118 -0.00227 0.00965 0.00780 1.93318 A13 1.88204 0.00088 -0.00302 0.01364 0.01093 1.89297 A14 1.90050 -0.00116 0.00001 -0.00878 -0.00839 1.89211 A15 1.90909 -0.00066 0.00461 -0.01030 -0.00581 1.90328 A16 2.20209 0.00115 -0.00070 0.00219 0.00182 2.20391 A17 1.94175 -0.00082 0.00083 0.00038 0.00048 1.94223 A18 2.13905 -0.00031 -0.00020 -0.00226 -0.00214 2.13691 A19 1.95110 -0.00046 0.00359 -0.00661 -0.00302 1.94808 A20 1.94500 -0.00131 0.00296 -0.00575 -0.00282 1.94217 A21 1.66719 0.00065 -0.00451 0.00920 0.00469 1.67187 D1 -1.72901 0.00022 0.03627 0.04202 0.07810 -1.65091 D2 0.43330 0.00049 0.02994 0.04576 0.07568 0.50898 D3 2.47571 -0.00029 0.03435 0.04008 0.07460 2.55031 D4 1.36463 0.00019 0.03430 0.04082 0.07494 1.43956 D5 -2.75625 0.00045 0.02797 0.04456 0.07252 -2.68373 D6 -0.71384 -0.00032 0.03238 0.03888 0.07144 -0.64240 D7 -3.06606 0.00010 0.01064 -0.00072 0.00994 -3.05612 D8 0.02996 0.00011 0.00866 -0.00178 0.00686 0.03682 D9 -1.15119 0.00052 -0.01719 -0.00455 -0.02177 -1.17296 D10 3.05867 -0.00037 -0.01403 -0.01865 -0.03251 3.02616 D11 0.97416 0.00021 -0.01893 -0.01017 -0.02912 0.94504 D12 2.96920 0.00030 -0.01149 -0.00749 -0.01910 2.95010 D13 0.89587 -0.00059 -0.00832 -0.02159 -0.02984 0.86603 D14 -1.18864 -0.00002 -0.01323 -0.01311 -0.02644 -1.21509 D15 0.92425 0.00071 -0.01550 -0.00301 -0.01864 0.90561 D16 -1.14908 -0.00018 -0.01234 -0.01711 -0.02938 -1.17846 D17 3.04960 0.00039 -0.01724 -0.00863 -0.02598 3.02361 D18 -0.56306 -0.00082 0.01601 -0.06222 -0.04621 -0.60926 D19 1.58002 0.00006 0.00962 -0.05840 -0.04864 1.53138 D20 -2.63039 -0.00004 0.01275 -0.05954 -0.04694 -2.67732 D21 2.13099 0.00003 -0.02506 -0.02378 -0.04870 2.08229 D22 -1.03653 0.00065 -0.03025 -0.01026 -0.04017 -1.07671 D23 -2.07824 -0.00005 -0.02586 -0.01919 -0.04518 -2.12343 D24 1.03742 0.00057 -0.03106 -0.00567 -0.03666 1.00076 D25 -0.00844 -0.00097 -0.02206 -0.02863 -0.05064 -0.05907 D26 3.10723 -0.00035 -0.02726 -0.01511 -0.04211 3.06511 D27 3.12089 -0.00134 0.01993 -0.01730 0.00251 3.12340 D28 -0.04554 -0.00072 0.01495 -0.00428 0.01072 -0.03482 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.140949 0.001800 NO RMS Displacement 0.043019 0.001200 NO Predicted change in Energy=-2.261918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005330 1.061853 -1.310441 2 6 0 -1.564994 1.769177 -0.084013 3 6 0 -0.394604 2.172276 0.863427 4 6 0 0.293614 0.963022 1.475920 5 8 0 1.483886 0.650321 1.339438 6 8 0 -0.727613 1.574440 -2.403144 7 8 0 -0.774221 -0.270754 -1.026815 8 8 0 -0.585167 0.224829 2.256069 9 1 0 -0.340006 -0.731732 -1.780091 10 1 0 -0.143704 -0.567318 2.639338 11 16 0 -2.612701 3.272224 -0.568533 12 1 0 -1.850966 3.626355 -1.661040 13 1 0 -2.233118 1.086686 0.442330 14 1 0 -0.812865 2.780076 1.672729 15 1 0 0.354588 2.760584 0.325655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522385 0.000000 3 C 2.516292 1.558828 0.000000 4 C 3.075845 2.556892 1.520226 0.000000 5 O 3.658881 3.545944 2.464074 1.238208 0.000000 6 O 1.238496 2.473358 3.337482 4.057570 4.444283 7 O 1.381917 2.382334 3.112157 2.987667 3.398026 8 O 3.687429 2.970026 2.401733 1.387739 2.302659 9 H 1.969816 3.260647 3.927395 3.724953 3.868865 10 H 4.358594 3.859522 3.274475 1.971479 2.412764 11 S 2.831927 1.895152 2.860130 4.237790 5.224629 12 H 2.722993 2.453142 3.257033 4.640375 5.383390 13 H 2.140160 1.090514 2.176227 2.732759 3.848550 14 H 3.447989 2.161887 1.095140 2.136518 3.149921 15 H 2.722475 2.198979 1.093889 2.134960 2.599284 6 7 8 9 10 6 O 0.000000 7 O 2.302433 0.000000 8 O 4.852835 3.325458 0.000000 9 H 2.420096 0.984108 4.155202 0.000000 10 H 5.509510 3.731779 0.984521 4.426841 0.000000 11 S 3.130786 4.017801 4.623406 4.760744 5.579289 12 H 2.454179 4.092564 5.340072 4.614119 6.244589 13 H 3.255944 2.475764 2.597728 3.439429 3.453726 14 H 4.251301 4.073891 2.630859 4.947560 3.547838 15 H 3.166140 3.506051 3.322603 4.136774 4.083669 11 12 13 14 15 11 S 0.000000 12 H 1.378122 0.000000 13 H 2.437725 3.319657 0.000000 14 H 2.916311 3.592750 2.529540 0.000000 15 H 3.141043 3.092084 3.084116 1.782676 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685825 1.184651 -0.110480 2 6 0 -0.609113 -0.319743 -0.330862 3 6 0 0.451936 -0.933239 0.632332 4 6 0 1.864844 -0.486254 0.293244 5 8 0 2.630776 0.145512 1.033093 6 8 0 -1.477931 1.789691 0.624617 7 8 0 0.320727 1.820118 -0.812428 8 8 0 2.230887 -0.896792 -0.980840 9 1 0 0.339777 2.785929 -0.624507 10 1 0 3.139759 -0.593131 -1.206723 11 16 0 -2.302896 -1.140190 -0.108224 12 1 0 -2.732280 -0.301946 0.897855 13 1 0 -0.309479 -0.510173 -1.361967 14 1 0 0.400688 -2.023006 0.536867 15 1 0 0.241141 -0.655354 1.669124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8863911 0.9479625 0.7518776 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.1376844024 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8055. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982041007 A.U. after 14 cycles Convg = 0.4749D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8055. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000837840 0.001247271 -0.000975337 2 6 0.001726569 0.001277569 -0.000107729 3 6 -0.000225755 -0.001897743 0.000273243 4 6 0.001597431 0.000725801 0.000231247 5 8 -0.000728058 -0.000167138 0.000277566 6 8 -0.000030107 -0.000728159 0.000919466 7 8 -0.000156877 -0.001030980 -0.000548493 8 8 0.000002354 0.000500537 0.000491623 9 1 0.000384852 -0.000434392 -0.000696621 10 1 -0.000110625 0.000293405 -0.000562344 11 16 -0.000755334 -0.000549949 -0.000188969 12 1 0.000320807 0.000067397 0.000169930 13 1 -0.000862831 0.000292024 0.000435061 14 1 0.000088998 0.000091244 -0.000287007 15 1 -0.000413584 0.000313112 0.000568363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897743 RMS 0.000708308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001462659 RMS 0.000541714 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -2.87D-04 DEPred=-2.26D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 3.5615D+00 9.8206D-01 Trust test= 1.27D+00 RLast= 3.27D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00461 0.00515 0.00776 0.01396 Eigenvalues --- 0.01645 0.02589 0.04028 0.04317 0.04797 Eigenvalues --- 0.05523 0.06284 0.06718 0.08138 0.09976 Eigenvalues --- 0.11053 0.14111 0.15749 0.17212 0.17492 Eigenvalues --- 0.20400 0.23402 0.24455 0.24979 0.25852 Eigenvalues --- 0.26287 0.27811 0.28723 0.29199 0.32089 Eigenvalues --- 0.36947 0.37092 0.37333 0.40070 0.46227 Eigenvalues --- 0.55285 0.58609 0.80090 0.80913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.94098460D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72893 -0.44660 -0.30143 0.01910 Iteration 1 RMS(Cart)= 0.05210136 RMS(Int)= 0.00843150 Iteration 2 RMS(Cart)= 0.00993764 RMS(Int)= 0.00024722 Iteration 3 RMS(Cart)= 0.00003518 RMS(Int)= 0.00024602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87689 0.00065 0.00000 0.00016 0.00004 2.87693 R2 2.34042 -0.00112 0.00096 -0.00125 -0.00029 2.34013 R3 2.61145 0.00146 -0.00125 0.00503 0.00383 2.61527 R4 2.94576 0.00040 0.00106 -0.00312 -0.00249 2.94327 R5 3.58132 -0.00014 0.00421 -0.00292 0.00129 3.58261 R6 2.06077 0.00050 -0.00082 0.00151 0.00074 2.06152 R7 2.87281 -0.00073 -0.00156 0.00010 -0.00185 2.87096 R8 2.06951 -0.00019 0.00024 -0.00156 -0.00133 2.06819 R9 2.06715 -0.00039 0.00203 -0.00088 0.00115 2.06830 R10 2.33987 -0.00069 -0.00125 -0.00006 -0.00131 2.33857 R11 2.62245 -0.00076 0.00428 0.00076 0.00488 2.62733 R12 1.85970 0.00091 -0.00033 0.00145 0.00112 1.86082 R13 7.05204 0.00087 0.25003 0.01820 0.26840 7.32044 R14 1.86048 -0.00096 0.00247 -0.00165 0.00073 1.86121 R15 4.90899 -0.00035 0.03854 0.00700 0.04591 4.95490 R16 2.60427 0.00006 0.00117 -0.00122 -0.00005 2.60422 A1 2.21543 -0.00011 -0.00186 -0.00248 -0.00421 2.21121 A2 1.92216 0.00097 0.00254 0.00437 0.00665 1.92881 A3 2.14443 -0.00086 -0.00069 -0.00201 -0.00258 2.14185 A4 1.91109 0.00066 -0.00111 0.00495 0.00370 1.91479 A5 1.94525 -0.00039 -0.00123 -0.00298 -0.00415 1.94110 A6 1.89999 -0.00017 0.00153 0.00271 0.00426 1.90425 A7 1.94483 0.00024 -0.00138 0.00577 0.00458 1.94941 A8 1.90550 0.00007 0.00213 -0.00087 0.00099 1.90648 A9 1.85568 -0.00045 0.00028 -0.01000 -0.00964 1.84605 A10 1.95960 0.00064 0.00023 -0.00197 -0.00296 1.95664 A11 1.88170 -0.00036 0.00006 -0.00169 -0.00145 1.88025 A12 1.93318 0.00006 0.00234 0.00060 0.00342 1.93659 A13 1.89297 0.00015 0.00435 -0.00074 0.00401 1.89698 A14 1.89211 -0.00033 -0.00584 0.00660 0.00111 1.89322 A15 1.90328 -0.00017 -0.00107 -0.00300 -0.00421 1.89907 A16 2.20391 0.00088 0.00235 0.00303 0.00564 2.20955 A17 1.94223 -0.00081 -0.00138 -0.00187 -0.00381 1.93842 A18 2.13691 -0.00006 -0.00086 -0.00115 -0.00175 2.13516 A19 1.94808 0.00001 -0.00119 -0.00134 -0.00252 1.94556 A20 1.94217 -0.00096 -0.00067 -0.00020 -0.00098 1.94120 A21 1.67187 -0.00045 0.00088 -0.00249 -0.00161 1.67026 D1 -1.65091 0.00003 0.06236 0.02929 0.09147 -1.55944 D2 0.50898 0.00054 0.05895 0.03811 0.09707 0.60605 D3 2.55031 -0.00034 0.05951 0.02581 0.08549 2.63580 D4 1.43956 0.00005 0.06199 0.02663 0.08838 1.52794 D5 -2.68373 0.00056 0.05858 0.03545 0.09398 -2.58976 D6 -0.64240 -0.00032 0.05914 0.02315 0.08240 -0.56000 D7 -3.05612 -0.00003 0.00476 0.00139 0.00618 -3.04995 D8 0.03682 0.00001 0.00436 -0.00117 0.00316 0.03998 D9 -1.17296 0.00029 -0.02541 0.00441 -0.02088 -1.19383 D10 3.02616 -0.00004 -0.03096 0.00760 -0.02311 3.00305 D11 0.94504 0.00035 -0.03106 0.01193 -0.01908 0.92596 D12 2.95010 0.00014 -0.02209 0.00073 -0.02138 2.92872 D13 0.86603 -0.00019 -0.02764 0.00392 -0.02362 0.84241 D14 -1.21509 0.00021 -0.02775 0.00826 -0.01958 -1.23467 D15 0.90561 0.00051 -0.02293 0.01012 -0.01287 0.89274 D16 -1.17846 0.00018 -0.02848 0.01331 -0.01511 -1.19356 D17 3.02361 0.00058 -0.02859 0.01765 -0.01107 3.01254 D18 -0.60926 -0.00075 -0.03965 -0.06661 -0.10619 -0.71546 D19 1.53138 0.00000 -0.04297 -0.05821 -0.10111 1.43027 D20 -2.67732 -0.00006 -0.04099 -0.06218 -0.10330 -2.78062 D21 2.08229 -0.00014 -0.04955 -0.01141 -0.06086 2.02143 D22 -1.07671 0.00039 -0.04357 -0.01072 -0.05391 -1.13061 D23 -2.12343 -0.00010 -0.04649 -0.01519 -0.06185 -2.18528 D24 1.00076 0.00043 -0.04051 -0.01450 -0.05489 0.94586 D25 -0.05907 -0.00041 -0.04858 -0.01549 -0.06401 -0.12308 D26 3.06511 0.00013 -0.04259 -0.01480 -0.05705 3.00806 D27 3.12340 -0.00114 0.01350 -0.01804 -0.00476 3.11864 D28 -0.03482 -0.00061 0.01927 -0.01733 0.00193 -0.03289 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.159148 0.001800 NO RMS Displacement 0.056497 0.001200 NO Predicted change in Energy=-1.981512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988979 1.054484 -1.325127 2 6 0 -1.559770 1.743864 -0.093596 3 6 0 -0.400070 2.169474 0.854980 4 6 0 0.294108 0.972454 1.482174 5 8 0 1.470785 0.629160 1.311807 6 8 0 -0.643396 1.596951 -2.383331 7 8 0 -0.831067 -0.300659 -1.092860 8 8 0 -0.570111 0.275634 2.319169 9 1 0 -0.385877 -0.746589 -1.849557 10 1 0 -0.128604 -0.512865 2.710814 11 16 0 -2.648016 3.219455 -0.575826 12 1 0 -1.822269 3.676022 -1.580231 13 1 0 -2.217266 1.049679 0.431652 14 1 0 -0.830113 2.783128 1.652653 15 1 0 0.347448 2.761844 0.318108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522405 0.000000 3 C 2.518508 1.557511 0.000000 4 C 3.087714 2.552446 1.519247 0.000000 5 O 3.631083 3.521645 2.466041 1.237516 0.000000 6 O 1.238343 2.470670 3.297521 4.026293 4.365824 7 O 1.383942 2.389479 3.175120 3.085066 3.456228 8 O 3.750060 2.992750 2.399873 1.390322 2.303263 9 H 1.970437 3.265544 3.977203 3.810239 3.915878 10 H 4.414255 3.873729 3.273034 1.973427 2.412362 11 S 2.828596 1.895836 2.864075 4.235619 5.218937 12 H 2.762591 2.451984 3.197279 4.600723 5.337739 13 H 2.143591 1.090907 2.176085 2.723336 3.814870 14 H 3.446829 2.159133 1.094437 2.138101 3.170156 15 H 2.720540 2.200742 1.094495 2.135372 2.607233 6 7 8 9 10 6 O 0.000000 7 O 2.302490 0.000000 8 O 4.885156 3.470180 0.000000 9 H 2.417315 0.984703 4.296179 0.000000 10 H 5.537748 3.873812 0.984908 4.573599 0.000000 11 S 3.149301 3.994975 4.622203 4.740165 5.574912 12 H 2.521358 4.127226 5.323144 4.657815 6.231239 13 H 3.271193 2.463553 2.622020 3.432853 3.463904 14 H 4.210825 4.128872 2.607561 4.992167 3.532052 15 H 3.104274 3.571926 3.320754 4.188752 4.083551 11 12 13 14 15 11 S 0.000000 12 H 1.378093 0.000000 13 H 2.430737 3.331872 0.000000 14 H 2.908826 3.497595 2.533749 0.000000 15 H 3.159324 3.024415 3.085800 1.779920 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703867 1.182921 -0.109964 2 6 0 -0.596995 -0.320859 -0.321951 3 6 0 0.465392 -0.914174 0.650239 4 6 0 1.874215 -0.466103 0.300149 5 8 0 2.621002 0.232216 0.997362 6 8 0 -1.454141 1.766857 0.683509 7 8 0 0.222024 1.850051 -0.892882 8 8 0 2.260822 -0.957630 -0.941596 9 1 0 0.222416 2.816817 -0.705790 10 1 0 3.165975 -0.651351 -1.180207 11 16 0 -2.282590 -1.164105 -0.117257 12 1 0 -2.676791 -0.419130 0.973046 13 1 0 -0.291059 -0.515563 -1.350821 14 1 0 0.415039 -2.004766 0.573649 15 1 0 0.255737 -0.622987 1.684247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8470972 0.9506450 0.7507940 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.0192658613 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8048. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982294623 A.U. after 13 cycles Convg = 0.9500D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8048. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000149542 -0.000047265 -0.000809775 2 6 0.000716768 0.000458487 -0.000235501 3 6 0.000535871 -0.000290224 0.000154155 4 6 0.000126428 -0.000195894 0.001135246 5 8 -0.000126267 0.000051987 0.000016087 6 8 -0.000190207 -0.000340885 0.000855649 7 8 -0.000425432 0.000209558 -0.000159049 8 8 0.000688458 0.000515221 -0.000350823 9 1 0.000066934 -0.000208937 -0.000408404 10 1 -0.000198020 0.000479549 -0.000564638 11 16 -0.000123311 -0.000468717 -0.000157682 12 1 0.000123823 0.000099858 -0.000023449 13 1 -0.000530935 0.000234827 0.000187038 14 1 -0.000120065 -0.000246903 0.000325266 15 1 -0.000693586 -0.000250660 0.000035878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135246 RMS 0.000405548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001546349 RMS 0.000385540 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -2.54D-04 DEPred=-1.98D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 4.24D-01 DXNew= 3.5615D+00 1.2706D+00 Trust test= 1.28D+00 RLast= 4.24D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00071 0.00490 0.00524 0.00785 0.01388 Eigenvalues --- 0.01670 0.02558 0.04034 0.04329 0.04791 Eigenvalues --- 0.05353 0.06263 0.06764 0.08171 0.10059 Eigenvalues --- 0.10744 0.14323 0.15716 0.17231 0.17522 Eigenvalues --- 0.20528 0.23316 0.24569 0.24999 0.25959 Eigenvalues --- 0.26295 0.27825 0.28731 0.29258 0.32190 Eigenvalues --- 0.36955 0.37112 0.37431 0.40685 0.46051 Eigenvalues --- 0.55352 0.57974 0.80098 0.80477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.30844608D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44606 -0.32505 -0.07903 0.02361 -0.06559 Iteration 1 RMS(Cart)= 0.05403881 RMS(Int)= 0.00225709 Iteration 2 RMS(Cart)= 0.00244088 RMS(Int)= 0.00039248 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00039247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87693 0.00017 -0.00052 -0.00109 -0.00204 2.87489 R2 2.34013 -0.00093 0.00018 -0.00057 -0.00039 2.33974 R3 2.61527 -0.00004 0.00089 -0.00021 0.00079 2.61606 R4 2.94327 0.00039 -0.00089 -0.00113 -0.00247 2.94080 R5 3.58261 -0.00024 0.00108 -0.00118 -0.00010 3.58251 R6 2.06152 0.00025 0.00003 -0.00007 -0.00004 2.06148 R7 2.87096 -0.00051 0.00033 -0.00303 -0.00301 2.86795 R8 2.06819 0.00015 -0.00079 0.00024 -0.00055 2.06764 R9 2.06830 -0.00063 0.00072 -0.00115 -0.00043 2.06787 R10 2.33857 -0.00014 -0.00044 0.00010 -0.00034 2.33823 R11 2.62733 -0.00155 0.00310 -0.00269 0.00009 2.62742 R12 1.86082 0.00044 0.00022 0.00050 0.00072 1.86154 R13 7.32044 0.00040 0.18485 0.02354 0.20901 7.52945 R14 1.86121 -0.00090 0.00076 -0.00102 -0.00058 1.86063 R15 4.95490 -0.00006 0.03170 0.02069 0.05238 5.00728 R16 2.60422 0.00012 0.00005 -0.00006 -0.00002 2.60420 A1 2.21121 -0.00017 -0.00256 -0.00171 -0.00383 2.20738 A2 1.92881 0.00020 0.00297 0.00074 0.00282 1.93163 A3 2.14185 -0.00002 -0.00051 0.00105 0.00096 2.14281 A4 1.91479 0.00059 0.00094 -0.00048 -0.00030 1.91449 A5 1.94110 -0.00038 -0.00238 -0.00267 -0.00456 1.93654 A6 1.90425 -0.00016 0.00252 0.00246 0.00491 1.90916 A7 1.94941 0.00002 0.00130 0.00134 0.00303 1.95244 A8 1.90648 0.00003 0.00122 0.00069 0.00193 1.90841 A9 1.84605 -0.00014 -0.00359 -0.00123 -0.00493 1.84111 A10 1.95664 0.00055 -0.00184 -0.00231 -0.00581 1.95083 A11 1.88025 -0.00016 -0.00060 0.00023 -0.00011 1.88014 A12 1.93659 -0.00035 0.00203 0.00028 0.00295 1.93954 A13 1.89698 -0.00015 0.00249 0.00080 0.00403 1.90101 A14 1.89322 -0.00010 -0.00053 0.00130 0.00105 1.89427 A15 1.89907 0.00021 -0.00154 -0.00026 -0.00201 1.89706 A16 2.20955 0.00027 0.00251 0.00101 0.00355 2.21310 A17 1.93842 -0.00057 -0.00135 -0.00141 -0.00289 1.93553 A18 2.13516 0.00030 -0.00112 0.00047 -0.00061 2.13455 A19 1.94556 -0.00004 -0.00061 -0.00298 -0.00360 1.94196 A20 1.94120 -0.00067 -0.00008 -0.00137 -0.00186 1.93934 A21 1.67026 0.00000 -0.00120 0.00282 0.00162 1.67188 D1 -1.55944 0.00009 0.05931 0.04937 0.10840 -1.45104 D2 0.60605 0.00028 0.05996 0.04888 0.10890 0.71494 D3 2.63580 -0.00021 0.05574 0.04732 0.10321 2.73901 D4 1.52794 0.00030 0.05696 0.05105 0.10749 1.63544 D5 -2.58976 0.00049 0.05762 0.05056 0.10799 -2.48176 D6 -0.56000 0.00001 0.05339 0.04899 0.10230 -0.45770 D7 -3.04995 -0.00023 0.00679 -0.01133 -0.00442 -3.05436 D8 0.03998 -0.00003 0.00449 -0.00983 -0.00546 0.03452 D9 -1.19383 0.00017 -0.01594 0.01596 0.00066 -1.19317 D10 3.00305 0.00013 -0.01753 0.01621 -0.00076 3.00228 D11 0.92596 0.00018 -0.01646 0.01622 0.00005 0.92601 D12 2.92872 0.00021 -0.01444 0.01880 0.00461 2.93333 D13 0.84241 0.00017 -0.01602 0.01904 0.00319 0.84560 D14 -1.23467 0.00022 -0.01496 0.01906 0.00400 -1.23068 D15 0.89274 0.00035 -0.01156 0.01909 0.00768 0.90042 D16 -1.19356 0.00031 -0.01315 0.01934 0.00625 -1.18731 D17 3.01254 0.00036 -0.01208 0.01935 0.00706 3.01960 D18 -0.71546 -0.00041 -0.04860 -0.02600 -0.07443 -0.78989 D19 1.43027 0.00009 -0.04819 -0.02760 -0.07595 1.35432 D20 -2.78062 0.00006 -0.04820 -0.02679 -0.07500 -2.85562 D21 2.02143 -0.00015 -0.03885 -0.02272 -0.06158 1.95984 D22 -1.13061 0.00026 -0.03604 -0.01486 -0.05039 -1.18101 D23 -2.18528 -0.00011 -0.03909 -0.02332 -0.06266 -2.24794 D24 0.94586 0.00030 -0.03628 -0.01546 -0.05147 0.89439 D25 -0.12308 0.00000 -0.03983 -0.02246 -0.06221 -0.18530 D26 3.00806 0.00041 -0.03701 -0.01460 -0.05102 2.95704 D27 3.11864 -0.00067 0.00278 -0.00311 -0.00098 3.11765 D28 -0.03289 -0.00028 0.00549 0.00436 0.00965 -0.02324 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.222713 0.001800 NO RMS Displacement 0.054311 0.001200 NO Predicted change in Energy=-1.109945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964580 1.046722 -1.326144 2 6 0 -1.556151 1.724595 -0.099376 3 6 0 -0.411711 2.172404 0.855343 4 6 0 0.296208 0.984898 1.481402 5 8 0 1.460578 0.621853 1.272973 6 8 0 -0.525541 1.609220 -2.337986 7 8 0 -0.908237 -0.324863 -1.147191 8 8 0 -0.545996 0.311878 2.359392 9 1 0 -0.454437 -0.765379 -1.902438 10 1 0 -0.096941 -0.471992 2.750977 11 16 0 -2.668909 3.176405 -0.597383 12 1 0 -1.799598 3.705559 -1.526583 13 1 0 -2.208547 1.023231 0.422642 14 1 0 -0.858325 2.778238 1.649482 15 1 0 0.328988 2.779269 0.325720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521324 0.000000 3 C 2.516289 1.556202 0.000000 4 C 3.078267 2.545043 1.517652 0.000000 5 O 3.580128 3.492855 2.466594 1.237336 0.000000 6 O 1.238137 2.467153 3.244609 3.956359 4.237758 7 O 1.384357 2.391231 3.239294 3.174219 3.516355 8 O 3.781321 3.010269 2.396195 1.390371 2.302765 9 H 1.968774 3.265697 4.029609 3.882952 3.959158 10 H 4.436463 3.883143 3.268843 1.972034 2.409742 11 S 2.823363 1.895784 2.865899 4.232726 5.203521 12 H 2.794073 2.453652 3.154421 4.565345 5.289188 13 H 2.146220 1.090887 2.176338 2.719603 3.787697 14 H 3.444385 2.157691 1.094146 2.139455 3.188898 15 H 2.720973 2.201543 1.094267 2.134582 2.613853 6 7 8 9 10 6 O 0.000000 7 O 2.303286 0.000000 8 O 4.873282 3.582287 0.000000 9 H 2.415259 0.985082 4.396824 0.000000 10 H 5.514770 3.984414 0.984602 4.676339 0.000000 11 S 3.174870 3.957415 4.631932 4.705817 5.580084 12 H 2.583841 4.145210 5.309368 4.684017 6.216791 13 H 3.285873 2.443878 2.649736 3.417898 3.480763 14 H 4.168603 4.177692 2.585431 5.033536 3.515252 15 H 3.032255 3.651826 3.315031 4.259457 4.078478 11 12 13 14 15 11 S 0.000000 12 H 1.378085 0.000000 13 H 2.426632 3.340898 0.000000 14 H 2.912929 3.439958 2.531459 0.000000 15 H 3.161839 2.969835 3.087418 1.778218 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701917 1.178117 -0.101929 2 6 0 -0.589444 -0.323286 -0.320027 3 6 0 0.471033 -0.916423 0.652259 4 6 0 1.874603 -0.456970 0.302743 5 8 0 2.596973 0.293054 0.971060 6 8 0 -1.378121 1.747291 0.765119 7 8 0 0.125080 1.862313 -0.976226 8 8 0 2.284569 -0.995178 -0.911914 9 1 0 0.119434 2.829669 -0.790279 10 1 0 3.186458 -0.681796 -1.152389 11 16 0 -2.276614 -1.165223 -0.123569 12 1 0 -2.632685 -0.496254 1.027436 13 1 0 -0.284863 -0.517877 -1.349298 14 1 0 0.424164 -2.006576 0.571468 15 1 0 0.259666 -0.632056 1.687575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8182430 0.9550013 0.7551444 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.7046174845 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8053. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982422332 A.U. after 14 cycles Convg = 0.4157D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8053. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000324437 -0.000915858 -0.000238814 2 6 0.000764872 0.000504329 -0.000310208 3 6 0.000515855 0.001301414 0.000487917 4 6 -0.000386769 -0.000548807 0.001216698 5 8 0.000273595 0.000206677 0.000011641 6 8 -0.000387098 -0.000144197 0.000467304 7 8 -0.000205741 0.000482524 -0.000679101 8 8 0.000715972 0.000374651 -0.000200570 9 1 -0.000011922 -0.000311365 -0.000207359 10 1 -0.000213310 0.000018557 -0.000303804 11 16 -0.000253246 -0.000052666 0.000041862 12 1 0.000197223 -0.000034663 -0.000110700 13 1 -0.000448932 0.000157546 -0.000121582 14 1 -0.000164052 -0.000544613 0.000645328 15 1 -0.000720885 -0.000493530 -0.000698611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301414 RMS 0.000486109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001066340 RMS 0.000359753 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.28D-04 DEPred=-1.11D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 3.5615D+00 1.1668D+00 Trust test= 1.15D+00 RLast= 3.89D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00059 0.00473 0.00517 0.00792 0.01379 Eigenvalues --- 0.01630 0.02611 0.03975 0.04304 0.04816 Eigenvalues --- 0.05214 0.06237 0.06782 0.08113 0.10200 Eigenvalues --- 0.10593 0.14507 0.15661 0.17290 0.17678 Eigenvalues --- 0.21280 0.23435 0.24937 0.25023 0.25949 Eigenvalues --- 0.26527 0.27789 0.28775 0.29255 0.32186 Eigenvalues --- 0.36970 0.37112 0.37348 0.40806 0.45284 Eigenvalues --- 0.55353 0.56909 0.80072 0.80220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.31010997D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42458 -0.23394 -0.41463 0.37418 -0.15020 Iteration 1 RMS(Cart)= 0.04218467 RMS(Int)= 0.00117671 Iteration 2 RMS(Cart)= 0.00146392 RMS(Int)= 0.00020289 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00020288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87489 0.00048 -0.00055 0.00119 0.00043 2.87531 R2 2.33974 -0.00058 -0.00064 0.00013 -0.00052 2.33922 R3 2.61606 -0.00021 0.00023 -0.00003 0.00023 2.61629 R4 2.94080 0.00041 -0.00125 0.00016 -0.00135 2.93945 R5 3.58251 -0.00002 0.00077 -0.00037 0.00041 3.58292 R6 2.06148 0.00011 0.00028 -0.00035 -0.00006 2.06141 R7 2.86795 0.00014 -0.00172 0.00194 0.00004 2.86799 R8 2.06764 0.00023 -0.00049 0.00098 0.00049 2.06813 R9 2.06787 -0.00042 -0.00102 0.00077 -0.00026 2.06761 R10 2.33823 0.00019 -0.00064 0.00085 0.00021 2.33844 R11 2.62742 -0.00107 -0.00003 -0.00006 -0.00026 2.62716 R12 1.86154 0.00029 0.00067 0.00002 0.00069 1.86223 R13 7.52945 0.00049 0.14361 0.01586 0.15978 7.68923 R14 1.86063 -0.00048 -0.00039 0.00039 -0.00016 1.86047 R15 5.00728 0.00005 0.03143 0.01829 0.04975 5.05702 R16 2.60420 0.00019 0.00061 -0.00002 0.00059 2.60480 A1 2.20738 -0.00037 -0.00204 -0.00381 -0.00565 2.20174 A2 1.93163 0.00042 0.00210 0.00378 0.00545 1.93709 A3 2.14281 -0.00004 -0.00003 0.00032 0.00049 2.14330 A4 1.91449 0.00081 0.00036 0.00485 0.00484 1.91933 A5 1.93654 -0.00023 -0.00267 -0.00371 -0.00614 1.93039 A6 1.90916 -0.00040 0.00269 0.00033 0.00296 1.91213 A7 1.95244 -0.00028 0.00185 -0.00186 0.00020 1.95264 A8 1.90841 0.00001 0.00075 0.00176 0.00247 1.91088 A9 1.84111 0.00003 -0.00296 -0.00152 -0.00452 1.83659 A10 1.95083 0.00004 -0.00109 -0.00307 -0.00507 1.94576 A11 1.88014 0.00012 0.00058 0.00063 0.00134 1.88147 A12 1.93954 -0.00064 -0.00161 -0.00318 -0.00444 1.93511 A13 1.90101 -0.00020 -0.00191 0.00091 -0.00063 1.90038 A14 1.89427 0.00027 0.00267 0.00169 0.00450 1.89877 A15 1.89706 0.00044 0.00142 0.00325 0.00454 1.90160 A16 2.21310 -0.00018 0.00266 -0.00172 0.00099 2.21409 A17 1.93553 -0.00006 -0.00290 0.00203 -0.00097 1.93457 A18 2.13455 0.00024 0.00023 -0.00032 -0.00004 2.13451 A19 1.94196 0.00035 -0.00068 -0.00043 -0.00112 1.94085 A20 1.93934 -0.00028 0.00047 0.00227 0.00254 1.94187 A21 1.67188 -0.00035 -0.00212 0.00237 0.00025 1.67214 D1 -1.45104 -0.00002 0.05008 0.02891 0.07885 -1.37219 D2 0.71494 0.00004 0.05083 0.02739 0.07825 0.79319 D3 2.73901 -0.00030 0.04730 0.02359 0.07097 2.80998 D4 1.63544 0.00029 0.05072 0.03495 0.08539 1.72083 D5 -2.48176 0.00035 0.05147 0.03343 0.08479 -2.39697 D6 -0.45770 0.00001 0.04794 0.02963 0.07751 -0.38018 D7 -3.05436 -0.00026 -0.00377 -0.00910 -0.01283 -3.06719 D8 0.03452 0.00002 -0.00325 -0.00349 -0.00678 0.02774 D9 -1.19317 0.00026 -0.00428 0.01004 0.00605 -1.18712 D10 3.00228 0.00041 -0.00164 0.01034 0.00898 3.01127 D11 0.92601 0.00017 -0.00277 0.00783 0.00520 0.93121 D12 2.93333 0.00016 -0.00239 0.01260 0.01031 2.94365 D13 0.84560 0.00031 0.00025 0.01291 0.01325 0.85885 D14 -1.23068 0.00007 -0.00088 0.01040 0.00947 -1.22121 D15 0.90042 0.00028 -0.00031 0.01448 0.01422 0.91464 D16 -1.18731 0.00043 0.00233 0.01479 0.01715 -1.17016 D17 3.01960 0.00019 0.00119 0.01228 0.01337 3.03297 D18 -0.78989 -0.00041 -0.04390 -0.01022 -0.05403 -0.84392 D19 1.35432 0.00028 -0.04405 -0.00797 -0.05208 1.30223 D20 -2.85562 0.00017 -0.04395 -0.00779 -0.05176 -2.90738 D21 1.95984 -0.00020 -0.03487 -0.00794 -0.04282 1.91702 D22 -1.18101 0.00024 -0.03102 -0.00612 -0.03689 -1.21790 D23 -2.24794 -0.00016 -0.03609 -0.00845 -0.04467 -2.29261 D24 0.89439 0.00028 -0.03223 -0.00663 -0.03873 0.85566 D25 -0.18530 0.00040 -0.03399 -0.00307 -0.03700 -0.22230 D26 2.95704 0.00084 -0.03014 -0.00126 -0.03107 2.92597 D27 3.11765 -0.00079 0.00475 -0.01891 -0.01450 3.10315 D28 -0.02324 -0.00038 0.00840 -0.01720 -0.00888 -0.03212 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.161034 0.001800 NO RMS Displacement 0.042032 0.001200 NO Predicted change in Energy=-7.582416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945253 1.036817 -1.324683 2 6 0 -1.550385 1.710517 -0.101957 3 6 0 -0.421231 2.178129 0.860279 4 6 0 0.300356 0.998337 1.485372 5 8 0 1.457756 0.627801 1.252122 6 8 0 -0.440326 1.609533 -2.299029 7 8 0 -0.969147 -0.341297 -1.194233 8 8 0 -0.523041 0.337728 2.390007 9 1 0 -0.517405 -0.778983 -1.952830 10 1 0 -0.073016 -0.449548 2.773351 11 16 0 -2.676681 3.145202 -0.619593 12 1 0 -1.777801 3.720364 -1.492053 13 1 0 -2.202728 1.007033 0.417197 14 1 0 -0.883424 2.772069 1.654847 15 1 0 0.309126 2.798335 0.332030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521550 0.000000 3 C 2.520169 1.555490 0.000000 4 C 3.073993 2.540089 1.517675 0.000000 5 O 3.547065 3.471990 2.467316 1.237448 0.000000 6 O 1.237864 2.463647 3.210123 3.904339 4.144537 7 O 1.384481 2.396006 3.296777 3.253696 3.579618 8 O 3.803408 3.024875 2.395310 1.390235 2.302712 9 H 1.968440 3.269616 4.082566 3.955861 4.018958 10 H 4.445668 3.887917 3.268912 1.973492 2.412070 11 S 2.817850 1.895999 2.865712 4.231153 5.189816 12 H 2.814707 2.454297 3.122858 4.537976 5.250074 13 H 2.148551 1.090854 2.177503 2.721489 3.773600 14 H 3.448553 2.158261 1.094407 2.139201 3.200187 15 H 2.724172 2.197607 1.094132 2.137819 2.622430 6 7 8 9 10 6 O 0.000000 7 O 2.303468 0.000000 8 O 4.859156 3.675168 0.000000 9 H 2.414706 0.985449 4.484118 0.000000 10 H 5.486691 4.068967 0.984519 4.758445 0.000000 11 S 3.190622 3.924482 4.645188 4.673246 5.586893 12 H 2.625959 4.152073 5.299721 4.695215 6.203881 13 H 3.293471 2.436477 2.676060 3.412799 3.494104 14 H 4.144992 4.221096 2.568337 5.075360 3.505229 15 H 2.982851 3.717627 3.313965 4.324459 4.081033 11 12 13 14 15 11 S 0.000000 12 H 1.378398 0.000000 13 H 2.423084 3.344842 0.000000 14 H 2.920287 3.406194 2.527389 0.000000 15 H 3.152926 2.921075 3.086329 1.781210 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703867 1.172793 -0.090513 2 6 0 -0.581177 -0.326382 -0.319717 3 6 0 0.481265 -0.926117 0.645209 4 6 0 1.879307 -0.447241 0.299530 5 8 0 2.579858 0.333686 0.955775 6 8 0 -1.323001 1.722560 0.829669 7 8 0 0.031561 1.879385 -1.026815 8 8 0 2.309548 -1.001879 -0.900480 9 1 0 0.009421 2.846913 -0.841046 10 1 0 3.202004 -0.668166 -1.148342 11 16 0 -2.267623 -1.171056 -0.126751 12 1 0 -2.591644 -0.564256 1.067731 13 1 0 -0.282789 -0.514756 -1.351919 14 1 0 0.445563 -2.015501 0.546755 15 1 0 0.262524 -0.655684 1.682583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7965819 0.9566839 0.7579193 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.2893294330 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8054. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982516750 A.U. after 14 cycles Convg = 0.3191D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8054. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000160904 -0.001200925 0.000330982 2 6 0.000647433 0.000072215 -0.000092668 3 6 -0.000009913 0.001360243 0.000532531 4 6 0.000047753 -0.000416745 0.000993631 5 8 0.000184422 0.000164127 -0.000028588 6 8 -0.000107590 0.000021156 -0.000094327 7 8 -0.000125625 0.000733226 -0.000672752 8 8 0.000177610 0.000150198 -0.000360898 9 1 -0.000082728 -0.000146564 0.000003232 10 1 0.000084155 0.000160624 -0.000150624 11 16 -0.000370775 0.000396937 0.000094994 12 1 0.000107222 -0.000136920 -0.000114759 13 1 -0.000334268 -0.000029804 -0.000286274 14 1 -0.000013095 -0.000497016 0.000265661 15 1 -0.000365505 -0.000630751 -0.000420141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360243 RMS 0.000427722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000835050 RMS 0.000281321 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -9.44D-05 DEPred=-7.58D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 3.5615D+00 8.7547D-01 Trust test= 1.25D+00 RLast= 2.92D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00046 0.00465 0.00560 0.00810 0.01386 Eigenvalues --- 0.01522 0.02596 0.03741 0.04293 0.04824 Eigenvalues --- 0.05136 0.06205 0.06825 0.07895 0.09449 Eigenvalues --- 0.10732 0.14286 0.15635 0.17336 0.17516 Eigenvalues --- 0.20786 0.23414 0.24719 0.25037 0.26073 Eigenvalues --- 0.26312 0.27874 0.28795 0.29274 0.32227 Eigenvalues --- 0.36964 0.37130 0.37327 0.41114 0.44537 Eigenvalues --- 0.55424 0.56244 0.80212 0.80395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.58558247D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13168 -1.03641 -0.53557 0.71407 -0.27377 Iteration 1 RMS(Cart)= 0.05254038 RMS(Int)= 0.00221303 Iteration 2 RMS(Cart)= 0.00272190 RMS(Int)= 0.00038225 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00038224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87531 0.00032 0.00010 0.00073 0.00033 2.87564 R2 2.33922 0.00004 -0.00007 0.00044 0.00037 2.33960 R3 2.61629 -0.00060 -0.00131 -0.00139 -0.00268 2.61361 R4 2.93945 0.00030 -0.00053 0.00021 -0.00044 2.93901 R5 3.58292 0.00036 0.00062 0.00312 0.00374 3.58665 R6 2.06141 0.00010 -0.00068 0.00060 -0.00014 2.06127 R7 2.86799 0.00008 0.00033 0.00103 0.00140 2.86939 R8 2.06813 -0.00007 0.00113 -0.00176 -0.00063 2.06750 R9 2.06761 -0.00040 0.00011 -0.00202 -0.00190 2.06571 R10 2.33844 0.00013 0.00062 0.00028 0.00090 2.33934 R11 2.62716 -0.00084 -0.00095 -0.00201 -0.00321 2.62396 R12 1.86223 0.00002 0.00020 0.00039 0.00059 1.86282 R13 7.68923 0.00033 0.14210 0.06881 0.21164 7.90087 R14 1.86047 -0.00032 0.00016 -0.00114 -0.00135 1.85912 R15 5.05702 0.00015 0.05039 0.02420 0.07405 5.13107 R16 2.60480 0.00009 0.00068 0.00017 0.00085 2.60565 A1 2.20174 -0.00006 -0.00554 -0.00113 -0.00623 2.19551 A2 1.93709 0.00014 0.00425 0.00213 0.00541 1.94249 A3 2.14330 -0.00007 0.00165 -0.00081 0.00127 2.14457 A4 1.91933 0.00065 0.00362 0.00194 0.00458 1.92391 A5 1.93039 -0.00002 -0.00590 -0.00138 -0.00663 1.92376 A6 1.91213 -0.00042 0.00243 0.00014 0.00238 1.91450 A7 1.95264 -0.00040 -0.00172 -0.00131 -0.00264 1.95000 A8 1.91088 0.00008 0.00320 0.00475 0.00830 1.91919 A9 1.83659 0.00008 -0.00167 -0.00429 -0.00624 1.83035 A10 1.94576 0.00017 -0.00584 0.00268 -0.00418 1.94158 A11 1.88147 -0.00002 0.00175 0.00114 0.00309 1.88456 A12 1.93511 -0.00032 -0.00411 -0.00300 -0.00677 1.92834 A13 1.90038 -0.00012 0.00089 -0.00227 -0.00076 1.89961 A14 1.89877 -0.00007 0.00241 -0.00181 0.00055 1.89932 A15 1.90160 0.00037 0.00521 0.00335 0.00844 1.91005 A16 2.21409 -0.00011 -0.00053 0.00122 0.00039 2.21448 A17 1.93457 -0.00015 0.00044 -0.00131 -0.00035 1.93422 A18 2.13451 0.00025 0.00008 0.00007 -0.00015 2.13436 A19 1.94085 0.00029 -0.00132 0.00094 -0.00038 1.94046 A20 1.94187 -0.00055 0.00235 -0.00104 0.00082 1.94269 A21 1.67214 -0.00039 0.00243 -0.00623 -0.00380 1.66834 D1 -1.37219 0.00004 0.08067 0.02005 0.10053 -1.27166 D2 0.79319 -0.00004 0.07691 0.01878 0.09577 0.88896 D3 2.80998 -0.00020 0.07293 0.01288 0.08583 2.89581 D4 1.72083 0.00031 0.08848 0.02434 0.11229 1.83312 D5 -2.39697 0.00023 0.08472 0.02308 0.10753 -2.28944 D6 -0.38018 0.00007 0.08074 0.01717 0.09758 -0.28260 D7 -3.06719 -0.00020 -0.01494 -0.00353 -0.01835 -3.08555 D8 0.02774 0.00006 -0.00771 0.00058 -0.00725 0.02049 D9 -1.18712 0.00028 0.01014 0.00342 0.01431 -1.17281 D10 3.01127 0.00034 0.01137 0.00390 0.01576 3.02702 D11 0.93121 0.00009 0.00632 0.00086 0.00753 0.93873 D12 2.94365 0.00012 0.01630 0.00470 0.02138 2.96502 D13 0.85885 0.00019 0.01753 0.00518 0.02283 0.88168 D14 -1.22121 -0.00007 0.01248 0.00215 0.01460 -1.20661 D15 0.91464 0.00022 0.01739 0.00779 0.02547 0.94010 D16 -1.17016 0.00028 0.01862 0.00827 0.02692 -1.14324 D17 3.03297 0.00002 0.01357 0.00524 0.01869 3.05165 D18 -0.84392 -0.00023 -0.03413 0.01021 -0.02377 -0.86769 D19 1.30223 0.00031 -0.03497 0.01079 -0.02450 1.27774 D20 -2.90738 0.00023 -0.03309 0.01320 -0.01971 -2.92709 D21 1.91702 -0.00005 -0.04086 -0.00556 -0.04659 1.87043 D22 -1.21790 0.00029 -0.03381 -0.00305 -0.03662 -1.25452 D23 -2.29261 -0.00005 -0.04166 -0.00397 -0.04579 -2.33840 D24 0.85566 0.00028 -0.03460 -0.00146 -0.03583 0.81983 D25 -0.22230 0.00029 -0.03348 -0.00230 -0.03574 -0.25805 D26 2.92597 0.00062 -0.02643 0.00021 -0.02578 2.90018 D27 3.10315 -0.00038 -0.01372 0.01347 -0.00094 3.10221 D28 -0.03212 -0.00006 -0.00705 0.01584 0.00848 -0.02364 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.210933 0.001800 NO RMS Displacement 0.052853 0.001200 NO Predicted change in Energy=-6.395835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920750 1.026603 -1.316867 2 6 0 -1.544848 1.696387 -0.101327 3 6 0 -0.435065 2.184911 0.872608 4 6 0 0.307152 1.014320 1.492622 5 8 0 1.458772 0.642626 1.231715 6 8 0 -0.328705 1.604578 -2.237858 7 8 0 -1.052165 -0.348826 -1.255308 8 8 0 -0.492559 0.357274 2.418251 9 1 0 -0.603065 -0.783976 -2.017329 10 1 0 -0.031273 -0.424120 2.798401 11 16 0 -2.678027 3.118447 -0.645350 12 1 0 -1.757106 3.710969 -1.483231 13 1 0 -2.204037 0.992420 0.408279 14 1 0 -0.914753 2.761085 1.669424 15 1 0 0.283230 2.819337 0.346799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521725 0.000000 3 C 2.524157 1.555257 0.000000 4 C 3.066126 2.536887 1.518415 0.000000 5 O 3.507825 3.450963 2.468647 1.237924 0.000000 6 O 1.238062 2.460122 3.165928 3.830039 4.019746 7 O 1.383064 2.399438 3.365808 3.355150 3.670568 8 O 3.818698 3.041185 2.394279 1.388538 2.301518 9 H 1.967173 3.272647 4.146595 4.047483 4.103980 10 H 4.453224 3.898189 3.267838 1.971979 2.410951 11 S 2.813320 1.897975 2.864710 4.231970 5.173603 12 H 2.816556 2.452194 3.102681 4.515394 5.208410 13 H 2.150377 1.090778 2.183323 2.735388 3.770487 14 H 3.453462 2.160130 1.094071 2.139041 3.211398 15 H 2.726032 2.191736 1.093124 2.138123 2.627365 6 7 8 9 10 6 O 0.000000 7 O 2.303169 0.000000 8 O 4.823066 3.782429 0.000000 9 H 2.414353 0.985760 4.581378 0.000000 10 H 5.437645 4.180963 0.983806 4.862890 0.000000 11 S 3.216706 3.877816 4.667547 4.627818 5.604865 12 H 2.654558 4.126842 5.297916 4.671360 6.197567 13 H 3.300553 2.427606 2.715244 3.406210 3.527062 14 H 4.116772 4.271357 2.552900 5.124135 3.492944 15 H 2.920711 3.793058 3.309761 4.399828 4.077901 11 12 13 14 15 11 S 0.000000 12 H 1.378848 0.000000 13 H 2.419668 3.341866 0.000000 14 H 2.931727 3.398687 2.526048 0.000000 15 H 3.137335 2.882185 3.086730 1.785467 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702441 1.164712 0.074641 2 6 0 0.572825 -0.331052 0.322709 3 6 0 -0.495428 -0.943248 -0.627489 4 6 0 -1.886609 -0.436773 -0.290318 5 8 0 -2.560447 0.372709 -0.940807 6 8 0 1.236588 1.691777 -0.910085 7 8 0 0.097710 1.895131 1.081444 8 8 0 -2.339159 -0.991950 0.899226 9 1 0 0.138002 2.861966 0.893485 10 1 0 -3.225430 -0.641283 1.143012 11 16 0 2.259485 -1.177963 0.122132 12 1 0 2.552807 -0.605844 -1.097649 13 1 0 0.292331 -0.508366 1.361785 14 1 0 -0.475219 -2.029996 -0.502733 15 1 0 -0.271161 -0.692247 -1.667500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7746483 0.9572927 0.7618021 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.9445250807 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982590100 A.U. after 17 cycles Convg = 0.4600D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000452139 -0.000526275 0.000408940 2 6 0.000593864 -0.000064590 0.000460366 3 6 -0.000498763 0.000137218 0.000323135 4 6 0.000443325 -0.000009501 -0.000332838 5 8 -0.000047282 0.000357523 0.000198415 6 8 0.000078625 0.000031958 -0.000373049 7 8 0.000166797 0.000204896 -0.000642533 8 8 -0.000707441 0.000159902 0.000295313 9 1 -0.000134212 -0.000014075 0.000185604 10 1 0.000389860 -0.000430052 0.000156962 11 16 -0.000098457 0.000544449 -0.000211760 12 1 -0.000079288 0.000069967 -0.000032153 13 1 0.000148720 -0.000277352 -0.000124144 14 1 0.000051622 -0.000087736 -0.000015763 15 1 0.000144767 -0.000096330 -0.000296496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707441 RMS 0.000310167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000689834 RMS 0.000225694 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -7.33D-05 DEPred=-6.40D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 3.54D-01 DXNew= 3.5615D+00 1.0621D+00 Trust test= 1.15D+00 RLast= 3.54D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00054 0.00502 0.00564 0.00786 0.01322 Eigenvalues --- 0.01385 0.02484 0.03644 0.04265 0.04810 Eigenvalues --- 0.05141 0.06081 0.06729 0.07753 0.09179 Eigenvalues --- 0.10826 0.14130 0.15631 0.17355 0.17527 Eigenvalues --- 0.20385 0.23537 0.24812 0.25119 0.25938 Eigenvalues --- 0.26362 0.27921 0.28795 0.29337 0.32063 Eigenvalues --- 0.36962 0.37131 0.37423 0.41091 0.44850 Eigenvalues --- 0.55393 0.56719 0.80218 0.80500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.47580922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14021 0.01675 -0.62178 0.66020 -0.19539 Iteration 1 RMS(Cart)= 0.00884464 RMS(Int)= 0.00021318 Iteration 2 RMS(Cart)= 0.00003384 RMS(Int)= 0.00021156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87564 0.00010 0.00107 -0.00075 0.00059 2.87624 R2 2.33960 0.00033 0.00010 0.00039 0.00049 2.34008 R3 2.61361 -0.00020 0.00004 -0.00135 -0.00132 2.61229 R4 2.93901 -0.00020 0.00039 -0.00054 -0.00011 2.93890 R5 3.58665 0.00063 0.00089 0.00291 0.00380 3.59045 R6 2.06127 0.00003 0.00013 -0.00001 0.00016 2.06143 R7 2.86939 -0.00007 0.00124 -0.00073 0.00046 2.86985 R8 2.06750 -0.00008 -0.00002 0.00009 0.00007 2.06757 R9 2.06571 0.00018 0.00012 0.00042 0.00054 2.06625 R10 2.33934 -0.00019 0.00006 -0.00020 -0.00014 2.33920 R11 2.62396 0.00045 0.00042 0.00062 0.00117 2.62512 R12 1.86282 -0.00020 0.00008 -0.00038 -0.00030 1.86251 R13 7.90087 0.00034 0.01005 0.02657 0.03621 7.93708 R14 1.85912 0.00041 0.00020 0.00071 0.00111 1.86024 R15 5.13107 0.00000 0.00282 0.00545 0.00860 5.13967 R16 2.60565 0.00000 0.00021 0.00017 0.00037 2.60602 A1 2.19551 0.00019 -0.00080 0.00053 -0.00054 2.19497 A2 1.94249 -0.00002 0.00160 -0.00055 0.00157 1.94406 A3 2.14457 -0.00017 -0.00070 0.00008 -0.00089 2.14369 A4 1.92391 0.00069 0.00226 0.00146 0.00424 1.92815 A5 1.92376 -0.00011 -0.00058 -0.00236 -0.00330 1.92046 A6 1.91450 -0.00043 -0.00065 -0.00088 -0.00149 1.91301 A7 1.95000 -0.00039 -0.00086 -0.00187 -0.00291 1.94709 A8 1.91919 -0.00011 0.00085 0.00191 0.00251 1.92169 A9 1.83035 0.00030 -0.00118 0.00174 0.00073 1.83109 A10 1.94158 0.00008 0.00074 0.00283 0.00405 1.94563 A11 1.88456 -0.00011 0.00041 -0.00002 0.00031 1.88487 A12 1.92834 0.00001 -0.00235 -0.00096 -0.00347 1.92486 A13 1.89961 0.00005 -0.00130 -0.00022 -0.00183 1.89778 A14 1.89932 -0.00013 0.00051 -0.00210 -0.00156 1.89776 A15 1.91005 0.00011 0.00201 0.00049 0.00257 1.91261 A16 2.21448 -0.00025 -0.00034 -0.00079 -0.00094 2.21354 A17 1.93422 0.00021 0.00040 0.00067 0.00074 1.93496 A18 2.13436 0.00004 -0.00008 0.00015 0.00025 2.13462 A19 1.94046 0.00022 0.00095 -0.00015 0.00080 1.94126 A20 1.94269 -0.00047 0.00119 -0.00153 -0.00008 1.94261 A21 1.66834 0.00028 -0.00156 0.00285 0.00129 1.66963 D1 -1.27166 -0.00003 -0.00604 0.00838 0.00245 -1.26921 D2 0.88896 -0.00012 -0.00594 0.00538 -0.00061 0.88836 D3 2.89581 -0.00007 -0.00809 0.00564 -0.00243 2.89337 D4 1.83312 0.00002 -0.00355 0.01037 0.00710 1.84022 D5 -2.28944 -0.00006 -0.00345 0.00737 0.00405 -2.28540 D6 -0.28260 -0.00001 -0.00560 0.00762 0.00222 -0.28038 D7 -3.08555 -0.00005 -0.00133 -0.00441 -0.00582 -3.09137 D8 0.02049 0.00002 0.00107 -0.00248 -0.00132 0.01917 D9 -1.17281 0.00019 -0.00143 -0.00233 -0.00422 -1.17703 D10 3.02702 0.00015 -0.00054 -0.00373 -0.00456 3.02247 D11 0.93873 0.00008 -0.00188 -0.00375 -0.00584 0.93290 D12 2.96502 0.00010 -0.00171 0.00096 -0.00097 2.96405 D13 0.88168 0.00006 -0.00082 -0.00043 -0.00131 0.88036 D14 -1.20661 -0.00001 -0.00215 -0.00046 -0.00259 -1.20921 D15 0.94010 0.00004 -0.00028 -0.00125 -0.00168 0.93842 D16 -1.14324 -0.00001 0.00061 -0.00264 -0.00202 -1.14527 D17 3.05165 -0.00007 -0.00073 -0.00267 -0.00330 3.04835 D18 -0.86769 -0.00030 0.00203 -0.00290 -0.00096 -0.86865 D19 1.27774 0.00024 0.00394 -0.00402 0.00011 1.27785 D20 -2.92709 0.00009 0.00379 -0.00167 0.00202 -2.92507 D21 1.87043 0.00016 0.00348 0.00633 0.00991 1.88035 D22 -1.25452 0.00024 0.00197 0.00399 0.00585 -1.24867 D23 -2.33840 0.00010 0.00361 0.00788 0.01157 -2.32683 D24 0.81983 0.00018 0.00210 0.00554 0.00751 0.82733 D25 -0.25805 0.00019 0.00559 0.00712 0.01270 -0.24535 D26 2.90018 0.00027 0.00408 0.00478 0.00863 2.90882 D27 3.10221 -0.00026 -0.00288 -0.00031 -0.00281 3.09940 D28 -0.02364 -0.00018 -0.00431 -0.00251 -0.00665 -0.03028 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.034145 0.001800 NO RMS Displacement 0.008844 0.001200 NO Predicted change in Energy=-1.563447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921936 1.024785 -1.319886 2 6 0 -1.542869 1.692537 -0.101219 3 6 0 -0.435071 2.183128 0.873844 4 6 0 0.309984 1.017619 1.500593 5 8 0 1.466796 0.655464 1.249784 6 8 0 -0.331253 1.604986 -2.240698 7 8 0 -1.058768 -0.349737 -1.266034 8 8 0 -0.491451 0.356499 2.422750 9 1 0 -0.616222 -0.782711 -2.032904 10 1 0 -0.028148 -0.423410 2.805014 11 16 0 -2.674755 3.117995 -0.646053 12 1 0 -1.753281 3.711068 -1.483262 13 1 0 -2.203302 0.987664 0.405699 14 1 0 -0.916078 2.760971 1.668706 15 1 0 0.283154 2.815179 0.344495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522039 0.000000 3 C 2.528092 1.555199 0.000000 4 C 3.077788 2.540547 1.518661 0.000000 5 O 3.527838 3.458151 2.468235 1.237850 0.000000 6 O 1.238318 2.460294 3.169447 3.841021 4.039558 7 O 1.382366 2.400424 3.373942 3.375999 3.703814 8 O 3.826127 3.043172 2.395592 1.389156 2.302164 9 H 1.966951 3.273674 4.156706 4.072426 4.145280 10 H 4.462166 3.901000 3.269410 1.972920 2.411963 11 S 2.812108 1.899985 2.863608 4.234187 5.177905 12 H 2.816726 2.455358 3.102939 4.518310 5.212979 13 H 2.149632 1.090863 2.185162 2.741587 3.780536 14 H 3.456307 2.160335 1.094109 2.137935 3.207295 15 H 2.725421 2.189371 1.093410 2.137406 2.623914 6 7 8 9 10 6 O 0.000000 7 O 2.302214 0.000000 8 O 4.830334 3.798387 0.000000 9 H 2.413603 0.985598 4.600677 0.000000 10 H 5.446601 4.200123 0.984395 4.886756 0.000000 11 S 3.213112 3.875688 4.670143 4.623464 5.608560 12 H 2.651689 4.125491 5.301159 4.667875 6.201557 13 H 3.299858 2.427610 2.719798 3.405854 3.532582 14 H 4.118465 4.278968 2.555460 5.133178 3.495697 15 H 2.919809 3.796216 3.311233 4.405192 4.079157 11 12 13 14 15 11 S 0.000000 12 H 1.379046 0.000000 13 H 2.422139 3.344790 0.000000 14 H 2.928912 3.396836 2.529180 0.000000 15 H 3.134025 2.879303 3.086425 1.787352 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714280 1.163294 0.071243 2 6 0 0.568699 -0.330357 0.325041 3 6 0 -0.504434 -0.940805 -0.620676 4 6 0 -1.894947 -0.429223 -0.287375 5 8 0 -2.569003 0.371654 -0.948069 6 8 0 1.252547 1.680397 -0.916838 7 8 0 0.125574 1.905417 1.078027 8 8 0 -2.348344 -0.971853 0.908341 9 1 0 0.181062 2.871055 0.888636 10 1 0 -3.233399 -0.615126 1.150123 11 16 0 2.249817 -1.192025 0.121782 12 1 0 2.545007 -0.627622 -1.101362 13 1 0 0.290665 -0.499362 1.366251 14 1 0 -0.489533 -2.027236 -0.492146 15 1 0 -0.278636 -0.691695 -1.661111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7701371 0.9539503 0.7598699 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.4999868968 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982612377 A.U. after 12 cycles Convg = 0.8350D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8056. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000291484 0.000015786 0.000145680 2 6 0.000321559 0.000090812 0.000270506 3 6 -0.000272713 -0.000186433 -0.000124091 4 6 0.000257076 -0.000016878 -0.000203516 5 8 -0.000104653 0.000151071 0.000145447 6 8 0.000201680 0.000004784 -0.000153986 7 8 0.000005937 -0.000129449 -0.000238730 8 8 -0.000392718 -0.000161060 0.000010977 9 1 -0.000042195 -0.000000144 0.000094490 10 1 0.000213761 0.000076490 0.000033496 11 16 -0.000122814 0.000225228 -0.000013381 12 1 -0.000044873 -0.000090391 0.000058950 13 1 0.000140162 -0.000085357 0.000016712 14 1 0.000065563 0.000071494 -0.000167949 15 1 0.000065712 0.000034045 0.000125394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392718 RMS 0.000158187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361113 RMS 0.000118178 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -2.23D-05 DEPred=-1.56D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 4.83D-02 DXNew= 3.5615D+00 1.4496D-01 Trust test= 1.42D+00 RLast= 4.83D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00048 0.00466 0.00563 0.00656 0.01150 Eigenvalues --- 0.01401 0.02942 0.03952 0.04244 0.04790 Eigenvalues --- 0.05134 0.06103 0.06750 0.07921 0.09821 Eigenvalues --- 0.11139 0.14284 0.15645 0.16362 0.17591 Eigenvalues --- 0.17908 0.23381 0.24547 0.24985 0.25708 Eigenvalues --- 0.26275 0.27888 0.28778 0.29146 0.32002 Eigenvalues --- 0.36800 0.37113 0.37236 0.41456 0.44879 Eigenvalues --- 0.55340 0.56709 0.79997 0.80280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.85812367D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59721 -0.36387 -0.55278 0.59340 -0.27396 Iteration 1 RMS(Cart)= 0.01912029 RMS(Int)= 0.00031690 Iteration 2 RMS(Cart)= 0.00030705 RMS(Int)= 0.00021142 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87624 0.00005 -0.00026 0.00025 -0.00029 2.87594 R2 2.34008 0.00021 0.00044 0.00029 0.00072 2.34081 R3 2.61229 0.00013 -0.00127 0.00081 -0.00046 2.61183 R4 2.93890 -0.00027 -0.00042 -0.00139 -0.00189 2.93701 R5 3.59045 0.00019 0.00298 0.00090 0.00388 3.59434 R6 2.06143 -0.00003 0.00007 -0.00035 -0.00031 2.06113 R7 2.86985 -0.00007 -0.00024 0.00061 0.00038 2.87023 R8 2.06757 -0.00012 -0.00041 -0.00011 -0.00052 2.06704 R9 2.06625 0.00000 -0.00016 0.00028 0.00013 2.06637 R10 2.33920 -0.00017 -0.00003 -0.00006 -0.00009 2.33911 R11 2.62512 0.00014 0.00006 0.00079 0.00071 2.62583 R12 1.86251 -0.00010 -0.00007 -0.00012 -0.00019 1.86232 R13 7.93708 0.00009 0.07723 0.01251 0.09015 8.02723 R14 1.86024 0.00001 0.00024 0.00002 0.00005 1.86029 R15 5.13967 -0.00005 0.02088 -0.00113 0.01947 5.15914 R16 2.60602 -0.00010 0.00023 -0.00029 -0.00006 2.60596 A1 2.19497 0.00015 -0.00102 -0.00018 -0.00095 2.19402 A2 1.94406 -0.00006 0.00123 0.00041 0.00113 1.94520 A3 2.14369 -0.00009 -0.00013 -0.00028 -0.00015 2.14354 A4 1.92815 0.00026 0.00197 0.00066 0.00212 1.93027 A5 1.92046 0.00005 -0.00281 0.00063 -0.00184 1.91862 A6 1.91301 -0.00016 0.00006 -0.00051 -0.00053 1.91248 A7 1.94709 -0.00019 -0.00159 -0.00068 -0.00205 1.94504 A8 1.92169 -0.00005 0.00317 0.00016 0.00352 1.92521 A9 1.83109 0.00007 -0.00092 -0.00032 -0.00139 1.82970 A10 1.94563 0.00011 0.00147 0.00084 0.00171 1.94734 A11 1.88487 -0.00017 0.00045 -0.00025 0.00030 1.88517 A12 1.92486 0.00018 -0.00143 0.00084 -0.00037 1.92449 A13 1.89778 0.00008 0.00003 0.00012 0.00049 1.89827 A14 1.89776 -0.00015 -0.00195 -0.00020 -0.00214 1.89563 A15 1.91261 -0.00006 0.00150 -0.00140 0.00002 1.91264 A16 2.21354 -0.00006 0.00019 -0.00095 -0.00091 2.21263 A17 1.93496 0.00011 -0.00012 0.00174 0.00187 1.93683 A18 2.13462 -0.00006 -0.00004 -0.00076 -0.00094 2.13367 A19 1.94126 0.00009 -0.00024 0.00067 0.00043 1.94170 A20 1.94261 -0.00036 -0.00118 -0.00036 -0.00180 1.94081 A21 1.66963 -0.00013 0.00025 -0.00179 -0.00154 1.66809 D1 -1.26921 0.00007 0.02943 0.00941 0.03872 -1.23049 D2 0.88836 0.00005 0.02682 0.00944 0.03630 0.92466 D3 2.89337 0.00007 0.02418 0.00912 0.03330 2.92667 D4 1.84022 0.00005 0.03262 0.00770 0.04001 1.88023 D5 -2.28540 0.00002 0.03001 0.00773 0.03759 -2.24780 D6 -0.28038 0.00004 0.02736 0.00741 0.03459 -0.24579 D7 -3.09137 0.00002 -0.00487 0.00072 -0.00407 -3.09544 D8 0.01917 0.00000 -0.00181 -0.00094 -0.00284 0.01633 D9 -1.17703 0.00009 -0.00093 -0.00072 -0.00122 -1.17825 D10 3.02247 0.00003 -0.00212 -0.00120 -0.00304 3.01942 D11 0.93290 0.00009 -0.00338 0.00015 -0.00304 0.92986 D12 2.96405 -0.00003 0.00238 -0.00152 0.00107 2.96512 D13 0.88036 -0.00009 0.00118 -0.00200 -0.00075 0.87961 D14 -1.20921 -0.00002 -0.00007 -0.00065 -0.00075 -1.20996 D15 0.93842 0.00002 0.00250 -0.00082 0.00183 0.94026 D16 -1.14527 -0.00003 0.00131 -0.00130 0.00001 -1.14525 D17 3.04835 0.00003 0.00005 0.00005 0.00002 3.04837 D18 -0.86865 -0.00011 -0.00925 -0.00157 -0.01073 -0.87938 D19 1.27785 0.00013 -0.00982 -0.00075 -0.01074 1.26710 D20 -2.92507 0.00002 -0.00741 -0.00111 -0.00844 -2.93351 D21 1.88035 0.00021 -0.00815 0.00736 -0.00087 1.87948 D22 -1.24867 0.00018 -0.00708 0.00426 -0.00267 -1.25134 D23 -2.32683 0.00012 -0.00667 0.00764 0.00086 -2.32597 D24 0.82733 0.00009 -0.00561 0.00453 -0.00094 0.82639 D25 -0.24535 0.00001 -0.00598 0.00590 -0.00006 -0.24541 D26 2.90882 -0.00002 -0.00491 0.00280 -0.00186 2.90696 D27 3.09940 0.00008 0.00246 0.00042 0.00250 3.10190 D28 -0.03028 0.00005 0.00349 -0.00252 0.00079 -0.02949 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.069686 0.001800 NO RMS Displacement 0.019095 0.001200 NO Predicted change in Energy=-1.006714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915967 1.020559 -1.319827 2 6 0 -1.540578 1.685706 -0.101807 3 6 0 -0.438605 2.183012 0.874858 4 6 0 0.312382 1.023739 1.506557 5 8 0 1.471925 0.668761 1.258351 6 8 0 -0.294377 1.600203 -2.220948 7 8 0 -1.089941 -0.350285 -1.291999 8 8 0 -0.484350 0.360018 2.431481 9 1 0 -0.648389 -0.782049 -2.059996 10 1 0 -0.013374 -0.413875 2.816651 11 16 0 -2.676413 3.108929 -0.651417 12 1 0 -1.748299 3.710619 -1.474976 13 1 0 -2.201751 0.979241 0.401568 14 1 0 -0.924061 2.760920 1.666581 15 1 0 0.278599 2.816540 0.345753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521884 0.000000 3 C 2.528994 1.554198 0.000000 4 C 3.081768 2.541357 1.518861 0.000000 5 O 3.531684 3.458233 2.467822 1.237802 0.000000 6 O 1.238701 2.459895 3.153487 3.820309 4.011599 7 O 1.382120 2.401019 3.396631 3.418533 3.755782 8 O 3.833396 3.048051 2.397598 1.389530 2.301862 9 H 1.966937 3.274189 4.177195 4.111477 4.196666 10 H 4.470204 3.906147 3.270352 1.972105 2.409671 11 S 2.811980 1.902040 2.862625 4.235300 5.177870 12 H 2.820154 2.455405 3.093639 4.511681 5.205172 13 H 2.148987 1.090701 2.186721 2.746606 3.785019 14 H 3.456523 2.159484 1.093833 2.138269 3.206950 15 H 2.725195 2.188264 1.093477 2.136057 2.621033 6 7 8 9 10 6 O 0.000000 7 O 2.302232 0.000000 8 O 4.818636 3.838695 0.000000 9 H 2.413784 0.985497 4.637304 0.000000 10 H 5.432575 4.247828 0.984420 4.931579 0.000000 11 S 3.227039 3.859197 4.676101 4.608328 5.615107 12 H 2.669123 4.117992 5.299482 4.662200 6.199958 13 H 3.301705 2.423207 2.730101 3.402112 3.544346 14 H 4.105684 4.296546 2.557880 5.149368 3.497333 15 H 2.897538 3.818889 3.311624 4.426824 4.077520 11 12 13 14 15 11 S 0.000000 12 H 1.379013 0.000000 13 H 2.422736 3.344766 0.000000 14 H 2.926596 3.383885 2.531230 0.000000 15 H 3.132401 2.867533 3.087218 1.787196 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720556 1.161086 0.064670 2 6 0 0.565355 -0.330180 0.325763 3 6 0 -0.512380 -0.940379 -0.613211 4 6 0 -1.900829 -0.422026 -0.280859 5 8 0 -2.571796 0.378180 -0.945412 6 8 0 1.226308 1.669432 -0.945369 7 8 0 0.184216 1.912791 1.093035 8 8 0 -2.358218 -0.957848 0.916841 9 1 0 0.248591 2.877371 0.901603 10 1 0 -3.242734 -0.596467 1.153736 11 16 0 2.242709 -1.202681 0.118434 12 1 0 2.526956 -0.655174 -1.114901 13 1 0 0.293496 -0.492105 1.369555 14 1 0 -0.501057 -2.026074 -0.480513 15 1 0 -0.288887 -0.696117 -1.655362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7601830 0.9520884 0.7600135 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.1687544327 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8054. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982625048 A.U. after 12 cycles Convg = 0.7459D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1585 LenP2D= 8054. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000074176 0.000279548 -0.000125946 2 6 0.000065997 0.000212306 0.000092195 3 6 -0.000033057 -0.000312858 -0.000132654 4 6 0.000125065 0.000088105 -0.000036353 5 8 -0.000021350 0.000039090 0.000077336 6 8 -0.000084359 -0.000091987 0.000086938 7 8 -0.000056063 -0.000207863 -0.000088885 8 8 -0.000350597 -0.000011608 -0.000266919 9 1 -0.000021734 0.000024776 -0.000010114 10 1 0.000137335 0.000025183 0.000120875 11 16 0.000090847 -0.000123602 -0.000043157 12 1 -0.000050457 0.000010134 0.000022213 13 1 0.000130971 -0.000081245 0.000195819 14 1 0.000014662 0.000112316 0.000031072 15 1 -0.000021438 0.000037706 0.000077580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350597 RMS 0.000127018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240912 RMS 0.000074184 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -1.27D-05 DEPred=-1.01D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.5615D+00 3.9210D-01 Trust test= 1.26D+00 RLast= 1.31D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00370 0.00559 0.00651 0.01108 Eigenvalues --- 0.01403 0.03002 0.03913 0.04169 0.04760 Eigenvalues --- 0.05134 0.06155 0.06907 0.07873 0.10041 Eigenvalues --- 0.11233 0.14036 0.15625 0.16297 0.17874 Eigenvalues --- 0.18479 0.23180 0.24352 0.25066 0.25706 Eigenvalues --- 0.26257 0.28338 0.28773 0.29334 0.32196 Eigenvalues --- 0.36793 0.37197 0.37324 0.41705 0.44838 Eigenvalues --- 0.55360 0.56680 0.80031 0.80939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.46458405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42338 -0.06681 -0.33642 -0.06379 0.04364 Iteration 1 RMS(Cart)= 0.01405198 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00011443 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87594 -0.00001 0.00008 -0.00006 0.00003 2.87597 R2 2.34081 -0.00015 0.00051 -0.00027 0.00024 2.34105 R3 2.61183 0.00019 -0.00073 0.00068 -0.00006 2.61177 R4 2.93701 -0.00008 -0.00079 -0.00032 -0.00111 2.93590 R5 3.59434 -0.00010 0.00306 0.00024 0.00330 3.59763 R6 2.06113 0.00004 -0.00007 0.00014 0.00006 2.06119 R7 2.87023 -0.00008 0.00035 -0.00002 0.00033 2.87056 R8 2.06704 0.00007 -0.00023 0.00023 0.00000 2.06704 R9 2.06637 -0.00003 0.00022 -0.00023 -0.00001 2.06636 R10 2.33911 -0.00005 -0.00008 -0.00002 -0.00010 2.33901 R11 2.62583 0.00002 0.00066 -0.00020 0.00047 2.62630 R12 1.86232 -0.00002 -0.00021 0.00009 -0.00012 1.86220 R13 8.02723 0.00012 0.04837 0.02320 0.07156 8.09879 R14 1.86029 0.00003 0.00040 -0.00027 0.00014 1.86042 R15 5.15914 -0.00024 0.01063 -0.00329 0.00735 5.16650 R16 2.60596 -0.00004 0.00010 0.00004 0.00014 2.60609 A1 2.19402 0.00007 -0.00047 -0.00013 -0.00061 2.19341 A2 1.94520 -0.00006 0.00091 0.00002 0.00095 1.94614 A3 2.14354 0.00000 -0.00038 0.00013 -0.00026 2.14328 A4 1.93027 0.00016 0.00229 0.00066 0.00295 1.93322 A5 1.91862 -0.00010 -0.00182 -0.00098 -0.00281 1.91582 A6 1.91248 -0.00005 -0.00084 0.00019 -0.00067 1.91181 A7 1.94504 0.00003 -0.00197 0.00063 -0.00134 1.94370 A8 1.92521 -0.00006 0.00244 0.00067 0.00311 1.92832 A9 1.82970 0.00001 -0.00025 -0.00127 -0.00152 1.82818 A10 1.94734 0.00009 0.00230 0.00183 0.00415 1.95149 A11 1.88517 -0.00007 0.00024 -0.00024 -0.00001 1.88516 A12 1.92449 0.00008 -0.00134 0.00054 -0.00080 1.92369 A13 1.89827 0.00001 -0.00043 -0.00040 -0.00085 1.89743 A14 1.89563 -0.00006 -0.00164 -0.00026 -0.00190 1.89373 A15 1.91264 -0.00004 0.00090 -0.00155 -0.00065 1.91199 A16 2.21263 0.00005 -0.00075 0.00057 -0.00019 2.21245 A17 1.93683 -0.00003 0.00109 -0.00032 0.00075 1.93758 A18 2.13367 -0.00002 -0.00031 -0.00023 -0.00054 2.13313 A19 1.94170 -0.00003 0.00051 -0.00069 -0.00018 1.94151 A20 1.94081 -0.00016 -0.00089 -0.00017 -0.00105 1.93976 A21 1.66809 0.00009 -0.00028 -0.00019 -0.00047 1.66762 D1 -1.23049 -0.00004 0.01585 0.00480 0.02065 -1.20984 D2 0.92466 0.00004 0.01367 0.00537 0.01904 0.94369 D3 2.92667 -0.00004 0.01186 0.00341 0.01528 2.94195 D4 1.88023 0.00000 0.01801 0.00560 0.02362 1.90385 D5 -2.24780 0.00007 0.01583 0.00618 0.02200 -2.22580 D6 -0.24579 0.00000 0.01402 0.00421 0.01824 -0.22754 D7 -3.09544 -0.00005 -0.00361 -0.00311 -0.00672 -3.10216 D8 0.01633 -0.00001 -0.00152 -0.00234 -0.00387 0.01246 D9 -1.17825 0.00000 -0.00200 -0.00373 -0.00574 -1.18399 D10 3.01942 -0.00001 -0.00299 -0.00418 -0.00718 3.01224 D11 0.92986 0.00004 -0.00344 -0.00246 -0.00592 0.92394 D12 2.96512 0.00000 0.00009 -0.00338 -0.00330 2.96182 D13 0.87961 -0.00001 -0.00091 -0.00383 -0.00474 0.87487 D14 -1.20996 0.00004 -0.00136 -0.00212 -0.00348 -1.21343 D15 0.94026 0.00001 0.00007 -0.00261 -0.00253 0.93772 D16 -1.14525 -0.00001 -0.00092 -0.00306 -0.00398 -1.14923 D17 3.04837 0.00004 -0.00138 -0.00135 -0.00271 3.04565 D18 -0.87938 -0.00009 -0.00301 -0.00457 -0.00759 -0.88697 D19 1.26710 0.00006 -0.00273 -0.00399 -0.00671 1.26039 D20 -2.93351 0.00001 -0.00099 -0.00362 -0.00461 -2.93812 D21 1.87948 0.00011 0.00410 0.00555 0.00965 1.88913 D22 -1.25134 0.00012 0.00183 0.00480 0.00663 -1.24471 D23 -2.32597 0.00008 0.00552 0.00611 0.01163 -2.31434 D24 0.82639 0.00009 0.00325 0.00536 0.00861 0.83500 D25 -0.24541 0.00000 0.00540 0.00387 0.00927 -0.23614 D26 2.90696 0.00001 0.00313 0.00313 0.00625 2.91321 D27 3.10190 0.00004 0.00067 0.00425 0.00493 3.10683 D28 -0.02949 0.00006 -0.00148 0.00354 0.00207 -0.02742 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.046707 0.001800 NO RMS Displacement 0.014048 0.001200 NO Predicted change in Energy=-6.951570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913873 1.017796 -1.322512 2 6 0 -1.537738 1.679698 -0.102325 3 6 0 -0.438713 2.180909 0.874733 4 6 0 0.315725 1.028294 1.514867 5 8 0 1.480395 0.682708 1.277928 6 8 0 -0.278624 1.598291 -2.213679 7 8 0 -1.108885 -0.350426 -1.311966 8 8 0 -0.482438 0.360660 2.436107 9 1 0 -0.672843 -0.779157 -2.084712 10 1 0 -0.005906 -0.406012 2.828992 11 16 0 -2.677051 3.101964 -0.653258 12 1 0 -1.746091 3.710233 -1.468854 13 1 0 -2.199551 0.971816 0.398283 14 1 0 -0.926235 2.762026 1.662827 15 1 0 0.278630 2.813237 0.344398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521899 0.000000 3 C 2.531105 1.553612 0.000000 4 C 3.092368 2.544595 1.519036 0.000000 5 O 3.550647 3.465288 2.467824 1.237751 0.000000 6 O 1.238828 2.459637 3.146960 3.818403 4.015441 7 O 1.382091 2.401781 3.411516 3.452733 3.805167 8 O 3.839945 3.049124 2.398564 1.389777 2.301696 9 H 1.966745 3.274732 4.192269 4.147422 4.252156 10 H 4.481809 3.910155 3.270873 1.971701 2.408360 11 S 2.810774 1.903786 2.862386 4.237639 5.183304 12 H 2.821918 2.456397 3.088764 4.510706 5.207777 13 H 2.148538 1.090735 2.188484 2.752556 3.794649 14 H 3.457562 2.158965 1.093832 2.137799 3.203683 15 H 2.724749 2.187159 1.093469 2.134806 2.618181 6 7 8 9 10 6 O 0.000000 7 O 2.302155 0.000000 8 O 4.815992 3.866023 0.000000 9 H 2.413358 0.985433 4.666180 0.000000 10 H 5.433243 4.285696 0.984493 4.972778 0.000000 11 S 3.232398 3.848641 4.677099 4.596630 5.618450 12 H 2.677410 4.113344 5.297658 4.656798 6.200258 13 H 3.302239 2.421328 2.733992 3.400295 3.552299 14 H 4.098900 4.309306 2.561538 5.162192 3.499058 15 H 2.886240 3.831123 3.312039 4.439726 4.076485 11 12 13 14 15 11 S 0.000000 12 H 1.379085 0.000000 13 H 2.423072 3.345259 0.000000 14 H 2.923211 3.373231 2.534809 0.000000 15 H 3.132848 2.862163 3.087899 1.786779 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732411 1.158834 0.058808 2 6 0 0.561293 -0.329625 0.325994 3 6 0 -0.522869 -0.935710 -0.607259 4 6 0 -1.909843 -0.412663 -0.275301 5 8 0 -2.582783 0.380300 -0.946410 6 8 0 1.224071 1.657540 -0.963081 7 8 0 0.232659 1.920864 1.097910 8 8 0 -2.365348 -0.937068 0.928442 9 1 0 0.312862 2.883912 0.905076 10 1 0 -3.250762 -0.574928 1.161087 11 16 0 2.232151 -1.217702 0.116344 12 1 0 2.511924 -0.684252 -1.124234 13 1 0 0.294098 -0.484098 1.372153 14 1 0 -0.515856 -2.021303 -0.473445 15 1 0 -0.301426 -0.694207 -1.650483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7532091 0.9487596 0.7587821 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.7345807552 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8046. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982632622 A.U. after 12 cycles Convg = 0.7905D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8046. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000159929 0.000357276 -0.000123134 2 6 -0.000200373 0.000199137 -0.000020299 3 6 0.000122354 -0.000268551 -0.000235953 4 6 -0.000103965 0.000068387 -0.000022244 5 8 0.000003169 0.000010158 0.000016659 6 8 -0.000059778 -0.000110432 0.000142888 7 8 -0.000115124 -0.000153702 -0.000006053 8 8 -0.000267332 0.000025374 -0.000378221 9 1 0.000032653 -0.000003293 -0.000041574 10 1 0.000045816 0.000012148 0.000121615 11 16 0.000252044 -0.000328304 0.000021032 12 1 -0.000065812 0.000022365 0.000028117 13 1 0.000248073 -0.000028010 0.000350783 14 1 -0.000019727 0.000095676 0.000092665 15 1 -0.000031929 0.000101771 0.000053717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378221 RMS 0.000157126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000358622 RMS 0.000083928 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -7.57D-06 DEPred=-6.95D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 9.23D-02 DXNew= 3.5615D+00 2.7691D-01 Trust test= 1.09D+00 RLast= 9.23D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00310 0.00567 0.00599 0.01148 Eigenvalues --- 0.01434 0.02977 0.03792 0.03997 0.04825 Eigenvalues --- 0.05098 0.06084 0.07045 0.07954 0.09828 Eigenvalues --- 0.11210 0.14098 0.15670 0.16665 0.17839 Eigenvalues --- 0.19142 0.23139 0.24280 0.24994 0.25806 Eigenvalues --- 0.26463 0.28721 0.28902 0.29875 0.32576 Eigenvalues --- 0.36884 0.37198 0.37593 0.41148 0.44859 Eigenvalues --- 0.55455 0.56832 0.80077 0.81328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.36605715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24664 0.16434 -0.39966 -0.04412 0.03280 Iteration 1 RMS(Cart)= 0.01438397 RMS(Int)= 0.00010834 Iteration 2 RMS(Cart)= 0.00014390 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87597 -0.00003 -0.00012 -0.00020 -0.00033 2.87565 R2 2.34105 -0.00019 0.00035 -0.00024 0.00011 2.34115 R3 2.61177 0.00017 -0.00013 0.00047 0.00033 2.61211 R4 2.93590 -0.00010 -0.00104 -0.00069 -0.00173 2.93417 R5 3.59763 -0.00035 0.00233 -0.00021 0.00212 3.59976 R6 2.06119 -0.00001 -0.00010 0.00003 -0.00007 2.06112 R7 2.87056 -0.00008 0.00020 -0.00031 -0.00012 2.87044 R8 2.06704 0.00012 -0.00019 0.00030 0.00011 2.06715 R9 2.06636 0.00001 0.00012 0.00001 0.00013 2.06649 R10 2.33901 0.00000 -0.00009 -0.00006 -0.00015 2.33886 R11 2.62630 0.00002 0.00052 0.00011 0.00062 2.62692 R12 1.86220 0.00004 -0.00013 0.00008 -0.00005 1.86214 R13 8.09879 0.00002 0.04817 0.01990 0.06808 8.16687 R14 1.86042 0.00005 0.00011 0.00001 0.00011 1.86054 R15 5.16650 -0.00036 0.00748 -0.00618 0.00129 5.16779 R16 2.60609 -0.00005 -0.00002 0.00003 0.00002 2.60611 A1 2.19341 0.00004 -0.00034 0.00006 -0.00027 2.19313 A2 1.94614 -0.00003 0.00054 0.00000 0.00052 1.94666 A3 2.14328 -0.00001 -0.00018 -0.00003 -0.00020 2.14309 A4 1.93322 -0.00001 0.00150 0.00033 0.00180 1.93503 A5 1.91582 -0.00006 -0.00127 -0.00092 -0.00217 1.91365 A6 1.91181 0.00007 -0.00048 0.00025 -0.00025 1.91156 A7 1.94370 0.00009 -0.00112 0.00052 -0.00058 1.94312 A8 1.92832 -0.00005 0.00197 0.00004 0.00201 1.93033 A9 1.82818 -0.00003 -0.00073 -0.00027 -0.00100 1.82718 A10 1.95149 -0.00002 0.00191 0.00066 0.00254 1.95403 A11 1.88516 0.00000 0.00003 0.00002 0.00005 1.88521 A12 1.92369 0.00004 -0.00017 0.00052 0.00036 1.92405 A13 1.89743 -0.00002 0.00000 -0.00029 -0.00028 1.89715 A14 1.89373 0.00004 -0.00138 0.00014 -0.00124 1.89249 A15 1.91199 -0.00005 -0.00040 -0.00110 -0.00150 1.91049 A16 2.21245 0.00001 -0.00044 0.00008 -0.00037 2.21207 A17 1.93758 0.00000 0.00097 -0.00003 0.00095 1.93853 A18 2.13313 -0.00001 -0.00051 -0.00005 -0.00057 2.13257 A19 1.94151 -0.00003 0.00015 -0.00036 -0.00020 1.94131 A20 1.93976 0.00004 -0.00103 0.00029 -0.00075 1.93901 A21 1.66762 0.00013 -0.00061 0.00088 0.00027 1.66789 D1 -1.20984 0.00000 0.01774 0.00854 0.02627 -1.18356 D2 0.94369 0.00005 0.01646 0.00880 0.02526 0.96895 D3 2.94195 0.00003 0.01461 0.00811 0.02272 2.96467 D4 1.90385 0.00003 0.01867 0.00963 0.02829 1.93214 D5 -2.22580 0.00008 0.01739 0.00989 0.02728 -2.19853 D6 -0.22754 0.00005 0.01554 0.00920 0.02474 -0.20281 D7 -3.10216 -0.00002 -0.00279 -0.00151 -0.00430 -3.10646 D8 0.01246 0.00001 -0.00190 -0.00045 -0.00236 0.01011 D9 -1.18399 -0.00006 -0.00244 -0.00305 -0.00547 -1.18947 D10 3.01224 -0.00003 -0.00359 -0.00311 -0.00669 3.00555 D11 0.92394 0.00001 -0.00302 -0.00209 -0.00511 0.91883 D12 2.96182 -0.00003 -0.00109 -0.00248 -0.00356 2.95827 D13 0.87487 0.00001 -0.00224 -0.00253 -0.00478 0.87010 D14 -1.21343 0.00004 -0.00167 -0.00151 -0.00319 -1.21662 D15 0.93772 -0.00002 -0.00073 -0.00249 -0.00321 0.93452 D16 -1.14923 0.00002 -0.00188 -0.00255 -0.00443 -1.15365 D17 3.04565 0.00005 -0.00131 -0.00153 -0.00284 3.04281 D18 -0.88697 0.00000 -0.00551 -0.00605 -0.01156 -0.89853 D19 1.26039 0.00000 -0.00526 -0.00591 -0.01118 1.24922 D20 -2.93812 -0.00004 -0.00393 -0.00575 -0.00968 -2.94780 D21 1.88913 0.00006 0.00366 0.00437 0.00802 1.89715 D22 -1.24471 0.00004 0.00181 0.00384 0.00565 -1.23907 D23 -2.31434 0.00004 0.00486 0.00461 0.00946 -2.30488 D24 0.83500 0.00002 0.00300 0.00408 0.00709 0.84208 D25 -0.23614 -0.00001 0.00358 0.00320 0.00679 -0.22935 D26 2.91321 -0.00003 0.00172 0.00268 0.00441 2.91762 D27 3.10683 0.00009 0.00224 0.00041 0.00264 3.10947 D28 -0.02742 0.00007 0.00048 -0.00009 0.00039 -0.02704 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.046165 0.001800 NO RMS Displacement 0.014377 0.001200 NO Predicted change in Energy=-5.162859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910356 1.014501 -1.323900 2 6 0 -1.534791 1.673604 -0.102706 3 6 0 -0.438805 2.179811 0.873736 4 6 0 0.318394 1.033300 1.521380 5 8 0 1.487160 0.695670 1.293729 6 8 0 -0.256664 1.594026 -2.202349 7 8 0 -1.130481 -0.350101 -1.332225 8 8 0 -0.480601 0.362462 2.440066 9 1 0 -0.697273 -0.776680 -2.107714 10 1 0 0.000192 -0.398646 2.838686 11 16 0 -2.679192 3.092485 -0.655699 12 1 0 -1.745377 3.711808 -1.459645 13 1 0 -2.195576 0.963944 0.396656 14 1 0 -0.928360 2.764239 1.658194 15 1 0 0.278530 2.811612 0.342620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521726 0.000000 3 C 2.531780 1.552697 0.000000 4 C 3.099323 2.545966 1.518973 0.000000 5 O 3.563947 3.469664 2.467470 1.237672 0.000000 6 O 1.238885 2.459358 3.136657 3.809365 4.008806 7 O 1.382267 2.402200 3.427117 3.486560 3.852443 8 O 3.844124 3.048951 2.399561 1.390108 2.301564 9 H 1.966748 3.274963 4.206743 4.180662 4.302252 10 H 4.489232 3.911800 3.271419 1.971552 2.407383 11 S 2.809500 1.904909 2.862076 4.238566 5.186856 12 H 2.826863 2.457622 3.082014 4.507778 5.208401 13 H 2.148177 1.090696 2.189105 2.754970 3.799902 14 H 3.457570 2.158243 1.093890 2.137583 3.201022 15 H 2.724031 2.186666 1.093539 2.133884 2.615837 6 7 8 9 10 6 O 0.000000 7 O 2.302238 0.000000 8 O 4.808214 3.893620 0.000000 9 H 2.413160 0.985405 4.693283 0.000000 10 H 5.426670 4.321722 0.984553 5.009615 0.000000 11 S 3.241319 3.835048 4.676601 4.583317 5.619415 12 H 2.693117 4.110163 5.293914 4.654572 6.198265 13 H 3.303213 2.418714 2.734675 3.398023 3.555497 14 H 4.089543 4.322334 2.565218 5.174318 3.501372 15 H 2.871552 3.845367 3.312687 4.453332 4.075975 11 12 13 14 15 11 S 0.000000 12 H 1.379094 0.000000 13 H 2.423226 3.346534 0.000000 14 H 2.920148 3.359512 2.537395 0.000000 15 H 3.134270 2.855645 3.088365 1.785935 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741320 1.156495 0.052843 2 6 0 0.557649 -0.329362 0.325140 3 6 0 -0.531755 -0.931290 -0.603166 4 6 0 -1.916782 -0.404417 -0.269421 5 8 0 -2.591762 0.383364 -0.944427 6 8 0 1.212076 1.648239 -0.982247 7 8 0 0.282258 1.925801 1.105503 8 8 0 -2.369768 -0.920151 0.939389 9 1 0 0.373938 2.887497 0.911190 10 1 0 -3.254983 -0.556335 1.170424 11 16 0 2.222949 -1.229790 0.113760 12 1 0 2.496110 -0.714083 -1.135772 13 1 0 0.293877 -0.478051 1.372964 14 1 0 -0.527941 -2.016977 -0.469507 15 1 0 -0.313209 -0.691986 -1.647579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7464965 0.9464456 0.7584134 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.4217892893 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8043. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982638976 A.U. after 13 cycles Convg = 0.3649D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8043. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000219762 0.000208597 -0.000138600 2 6 -0.000307992 0.000185350 -0.000167136 3 6 0.000233000 0.000017631 -0.000133832 4 6 -0.000187016 0.000025929 0.000125616 5 8 0.000068446 -0.000057476 -0.000033422 6 8 -0.000073947 -0.000074527 0.000160763 7 8 -0.000104331 -0.000051250 0.000032528 8 8 -0.000226305 0.000082473 -0.000550742 9 1 0.000028449 -0.000005927 -0.000076741 10 1 -0.000005404 0.000029775 0.000131532 11 16 0.000264613 -0.000424237 0.000064945 12 1 -0.000037741 0.000006931 0.000021896 13 1 0.000246928 0.000007304 0.000418894 14 1 -0.000046617 0.000011876 0.000177405 15 1 -0.000071847 0.000037550 -0.000033106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550742 RMS 0.000174677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472688 RMS 0.000103002 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -6.35D-06 DEPred=-5.16D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 9.77D-02 DXNew= 3.5615D+00 2.9304D-01 Trust test= 1.23D+00 RLast= 9.77D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00227 0.00560 0.00603 0.01160 Eigenvalues --- 0.01436 0.02898 0.03322 0.03975 0.04824 Eigenvalues --- 0.05073 0.06151 0.06925 0.08283 0.09682 Eigenvalues --- 0.11273 0.14477 0.15687 0.17189 0.17980 Eigenvalues --- 0.20224 0.23967 0.24606 0.25019 0.25923 Eigenvalues --- 0.26438 0.28747 0.28865 0.31963 0.32194 Eigenvalues --- 0.37044 0.37206 0.38629 0.41282 0.45012 Eigenvalues --- 0.55510 0.56864 0.80373 0.81283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.98342016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86362 -0.46994 -0.00823 -0.43599 0.05055 Iteration 1 RMS(Cart)= 0.03268080 RMS(Int)= 0.00056749 Iteration 2 RMS(Cart)= 0.00076403 RMS(Int)= 0.00005859 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00005859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87565 0.00000 -0.00041 -0.00010 -0.00059 2.87506 R2 2.34115 -0.00019 0.00044 -0.00026 0.00018 2.34133 R3 2.61211 0.00007 0.00015 0.00049 0.00063 2.61274 R4 2.93417 0.00006 -0.00265 -0.00078 -0.00345 2.93072 R5 3.59976 -0.00047 0.00444 -0.00027 0.00416 3.60392 R6 2.06112 -0.00001 -0.00016 0.00004 -0.00013 2.06099 R7 2.87044 -0.00002 0.00015 -0.00021 -0.00006 2.87039 R8 2.06715 0.00015 -0.00011 0.00041 0.00029 2.06745 R9 2.06649 -0.00001 0.00013 -0.00003 0.00010 2.06659 R10 2.33886 0.00009 -0.00019 -0.00003 -0.00023 2.33864 R11 2.62692 -0.00009 0.00094 -0.00001 0.00089 2.62782 R12 1.86214 0.00007 -0.00015 0.00012 -0.00004 1.86211 R13 8.16687 0.00001 0.11988 0.03399 0.15399 8.32086 R14 1.86054 0.00002 0.00011 -0.00005 0.00000 1.86054 R15 5.16779 -0.00045 0.01108 -0.01053 0.00046 5.16825 R16 2.60611 -0.00003 0.00002 0.00006 0.00009 2.60620 A1 2.19313 -0.00003 -0.00081 -0.00013 -0.00088 2.19226 A2 1.94666 0.00002 0.00118 0.00018 0.00121 1.94788 A3 2.14309 0.00001 -0.00028 -0.00001 -0.00023 2.14285 A4 1.93503 -0.00008 0.00332 0.00077 0.00394 1.93897 A5 1.91365 -0.00007 -0.00352 -0.00146 -0.00489 1.90876 A6 1.91156 0.00012 -0.00061 0.00040 -0.00028 1.91128 A7 1.94312 0.00013 -0.00167 0.00077 -0.00084 1.94228 A8 1.93033 -0.00003 0.00419 0.00020 0.00444 1.93477 A9 1.82718 -0.00007 -0.00204 -0.00077 -0.00286 1.82432 A10 1.95403 -0.00008 0.00428 0.00067 0.00479 1.95882 A11 1.88521 0.00007 0.00014 0.00007 0.00024 1.88545 A12 1.92405 -0.00003 0.00003 0.00046 0.00055 1.92460 A13 1.89715 -0.00006 -0.00029 -0.00057 -0.00078 1.89637 A14 1.89249 0.00011 -0.00257 0.00031 -0.00226 1.89022 A15 1.91049 0.00000 -0.00167 -0.00100 -0.00270 1.90778 A16 2.21207 0.00006 -0.00070 0.00031 -0.00043 2.21165 A17 1.93853 -0.00008 0.00180 -0.00030 0.00157 1.94010 A18 2.13257 0.00002 -0.00108 0.00000 -0.00112 2.13144 A19 1.94131 -0.00004 -0.00012 -0.00050 -0.00062 1.94069 A20 1.93901 0.00013 -0.00175 0.00053 -0.00129 1.93772 A21 1.66789 0.00006 -0.00061 0.00066 0.00004 1.66793 D1 -1.18356 0.00000 0.04562 0.01476 0.06035 -1.12321 D2 0.96895 0.00006 0.04333 0.01524 0.05857 1.02752 D3 2.96467 0.00000 0.03859 0.01373 0.05233 3.01700 D4 1.93214 0.00004 0.04880 0.01648 0.06519 1.99733 D5 -2.19853 0.00011 0.04650 0.01696 0.06341 -2.13511 D6 -0.20281 0.00005 0.04177 0.01545 0.05717 -0.14563 D7 -3.10646 -0.00004 -0.00764 -0.00383 -0.01144 -3.11791 D8 0.01011 0.00000 -0.00458 -0.00217 -0.00678 0.00333 D9 -1.18947 -0.00009 -0.00724 -0.00488 -0.01202 -1.20148 D10 3.00555 0.00000 -0.00955 -0.00462 -0.01411 2.99144 D11 0.91883 -0.00003 -0.00762 -0.00372 -0.01130 0.90753 D12 2.95827 -0.00004 -0.00391 -0.00409 -0.00794 2.95033 D13 0.87010 0.00005 -0.00621 -0.00383 -0.01003 0.86006 D14 -1.21662 0.00002 -0.00428 -0.00293 -0.00722 -1.22384 D15 0.93452 -0.00001 -0.00298 -0.00372 -0.00664 0.92788 D16 -1.15365 0.00007 -0.00528 -0.00347 -0.00873 -1.16239 D17 3.04281 0.00005 -0.00335 -0.00256 -0.00592 3.03689 D18 -0.89853 0.00003 -0.01706 -0.00888 -0.02591 -0.92444 D19 1.24922 -0.00003 -0.01644 -0.00840 -0.02488 1.22433 D20 -2.94780 -0.00003 -0.01353 -0.00822 -0.02173 -2.96953 D21 1.89715 0.00000 0.00989 0.00665 0.01651 1.91366 D22 -1.23907 0.00000 0.00616 0.00612 0.01232 -1.22675 D23 -2.30488 -0.00001 0.01250 0.00678 0.01924 -2.28564 D24 0.84208 -0.00001 0.00876 0.00625 0.01505 0.85714 D25 -0.22935 0.00002 0.00885 0.00543 0.01429 -0.21506 D26 2.91762 0.00002 0.00512 0.00490 0.01009 2.92771 D27 3.10947 0.00009 0.00532 0.00106 0.00627 3.11574 D28 -0.02704 0.00009 0.00179 0.00056 0.00230 -0.02474 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.104971 0.001800 NO RMS Displacement 0.032650 0.001200 NO Predicted change in Energy=-1.106112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901785 1.006482 -1.326305 2 6 0 -1.527689 1.659774 -0.103129 3 6 0 -0.438493 2.177860 0.871778 4 6 0 0.324529 1.044663 1.535745 5 8 0 1.501488 0.723583 1.327870 6 8 0 -0.206347 1.581905 -2.175024 7 8 0 -1.178779 -0.347090 -1.378320 8 8 0 -0.476496 0.367358 2.448614 9 1 0 -0.752821 -0.768063 -2.160833 10 1 0 0.012701 -0.381240 2.860485 11 16 0 -2.684282 3.069616 -0.661443 12 1 0 -1.744799 3.713190 -1.439398 13 1 0 -2.186118 0.946434 0.393948 14 1 0 -0.932713 2.769148 1.648348 15 1 0 0.278404 2.808418 0.338491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521416 0.000000 3 C 2.533443 1.550872 0.000000 4 C 3.113942 2.548526 1.518943 0.000000 5 O 3.591713 3.478524 2.467077 1.237553 0.000000 6 O 1.238979 2.458609 3.113207 3.786854 3.990450 7 O 1.382602 2.403197 3.462129 3.562119 3.956469 8 O 3.852190 3.047415 2.401202 1.390581 2.301171 9 H 1.966631 3.275509 4.239575 4.255743 4.413385 10 H 4.504583 3.914275 3.272235 1.971135 2.405417 11 S 2.806396 1.907112 2.861741 4.240403 5.194412 12 H 2.837205 2.459526 3.066791 4.500514 5.209021 13 H 2.147647 1.090627 2.190644 2.759837 3.810553 14 H 3.457819 2.156938 1.094046 2.137097 3.195681 15 H 2.722382 2.185494 1.093591 2.132223 2.611771 6 7 8 9 10 6 O 0.000000 7 O 2.302473 0.000000 8 O 4.788125 3.955890 0.000000 9 H 2.412713 0.985386 4.755265 0.000000 10 H 5.409091 4.403210 0.984556 5.094045 0.000000 11 S 3.262571 3.801885 4.674289 4.550438 5.620151 12 H 2.729534 4.099998 5.283921 4.646086 6.192104 13 H 3.304986 2.414305 2.734920 3.394222 3.561085 14 H 4.068824 4.351116 2.572382 5.201354 3.505428 15 H 2.838499 3.876604 3.313800 4.483443 4.074920 11 12 13 14 15 11 S 0.000000 12 H 1.379140 0.000000 13 H 2.422792 3.348262 0.000000 14 H 2.914346 3.329396 2.542996 0.000000 15 H 3.137769 2.841276 3.089325 1.784397 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760561 1.150637 0.040015 2 6 0 0.549326 -0.329378 0.322223 3 6 0 -0.552157 -0.920924 -0.595390 4 6 0 -1.932207 -0.385021 -0.255601 5 8 0 -2.611916 0.393439 -0.936435 6 8 0 1.181279 1.629552 -1.022390 7 8 0 0.396890 1.932012 1.121120 8 8 0 -2.377865 -0.883136 0.963818 9 1 0 0.515772 2.890169 0.924178 10 1 0 -3.262225 -0.516240 1.193263 11 16 0 2.201885 -1.256448 0.106208 12 1 0 2.458512 -0.778681 -1.161826 13 1 0 0.293949 -0.466850 1.373580 14 1 0 -0.556083 -2.006906 -0.462858 15 1 0 -0.340326 -0.685146 -1.642041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334156 0.9415179 0.7576731 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.7905133548 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982650239 A.U. after 13 cycles Convg = 0.8326D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000266872 -0.000052589 -0.000091533 2 6 -0.000493420 0.000048711 -0.000382893 3 6 0.000380290 0.000510423 0.000057197 4 6 -0.000275354 -0.000015009 0.000279724 5 8 0.000148078 -0.000120636 -0.000098292 6 8 -0.000070510 -0.000004786 0.000126073 7 8 -0.000089426 0.000179634 0.000056993 8 8 -0.000249294 0.000204470 -0.000794038 9 1 0.000019542 -0.000014264 -0.000093032 10 1 -0.000061286 -0.000026926 0.000171786 11 16 0.000325244 -0.000530755 0.000102017 12 1 -0.000015687 0.000007603 0.000002380 13 1 0.000302060 0.000032461 0.000561265 14 1 -0.000082124 -0.000149788 0.000321439 15 1 -0.000104985 -0.000068549 -0.000219087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794038 RMS 0.000255059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000619449 RMS 0.000156698 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -1.13D-05 DEPred=-1.11D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.5615D+00 6.6653D-01 Trust test= 1.02D+00 RLast= 2.22D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00197 0.00550 0.00603 0.01168 Eigenvalues --- 0.01442 0.02517 0.03185 0.03981 0.04825 Eigenvalues --- 0.05024 0.06262 0.06840 0.08525 0.09623 Eigenvalues --- 0.11482 0.14858 0.15709 0.17310 0.17983 Eigenvalues --- 0.19724 0.23746 0.24970 0.25213 0.25969 Eigenvalues --- 0.26380 0.28295 0.28794 0.30767 0.32823 Eigenvalues --- 0.37101 0.37221 0.37952 0.43780 0.45045 Eigenvalues --- 0.55441 0.56926 0.80544 0.80864 Eigenvalue 1 is 8.18D-05 Eigenvector: R13 D4 D5 D1 D2 1 0.69398 0.29995 0.29137 0.27666 0.26807 D6 D3 D18 D19 D20 1 0.26438 0.24109 -0.11599 -0.11267 -0.09892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.86344742D-06. DidBck=F Rises=F RFO-DIIS coefs: -1.16045 5.24146 -2.80898 0.18699 -0.45902 Iteration 1 RMS(Cart)= 0.00165909 RMS(Int)= 0.00008932 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00008931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87506 0.00000 0.00013 -0.00003 -0.00001 2.87505 R2 2.34133 -0.00013 0.00034 -0.00062 -0.00028 2.34105 R3 2.61274 -0.00014 -0.00057 0.00133 0.00075 2.61349 R4 2.93072 0.00029 0.00095 -0.00137 -0.00045 2.93028 R5 3.60392 -0.00061 0.00023 -0.00093 -0.00070 3.60322 R6 2.06099 -0.00001 -0.00007 0.00006 -0.00002 2.06097 R7 2.87039 0.00006 0.00002 -0.00021 -0.00019 2.87020 R8 2.06745 0.00018 -0.00054 0.00071 0.00017 2.06762 R9 2.06659 0.00000 0.00025 -0.00028 -0.00003 2.06655 R10 2.33864 0.00019 -0.00004 0.00006 0.00002 2.33865 R11 2.62782 -0.00017 0.00045 -0.00053 -0.00013 2.62768 R12 1.86211 0.00008 -0.00021 0.00033 0.00012 1.86223 R13 8.32086 -0.00001 -0.06209 0.06337 0.00146 8.32232 R14 1.86054 0.00007 0.00040 -0.00054 -0.00024 1.86031 R15 5.16825 -0.00062 0.01391 -0.01494 -0.00116 5.16709 R16 2.60620 -0.00001 -0.00013 0.00003 -0.00010 2.60610 A1 2.19226 -0.00009 0.00046 -0.00057 -0.00002 2.19224 A2 1.94788 0.00003 -0.00025 0.00050 0.00003 1.94791 A3 2.14285 0.00006 -0.00024 0.00011 -0.00004 2.14281 A4 1.93897 -0.00014 -0.00118 0.00086 -0.00056 1.93841 A5 1.90876 -0.00009 0.00227 -0.00184 0.00057 1.90933 A6 1.91128 0.00017 -0.00058 0.00087 0.00018 1.91146 A7 1.94228 0.00017 -0.00130 0.00196 0.00077 1.94306 A8 1.93477 -0.00001 -0.00092 0.00050 -0.00035 1.93442 A9 1.82432 -0.00010 0.00203 -0.00256 -0.00060 1.82372 A10 1.95882 -0.00019 -0.00061 0.00106 0.00020 1.95902 A11 1.88545 0.00018 -0.00023 -0.00013 -0.00032 1.88513 A12 1.92460 -0.00017 -0.00047 0.00159 0.00122 1.92582 A13 1.89637 -0.00014 0.00083 -0.00046 0.00049 1.89686 A14 1.89022 0.00022 -0.00044 0.00057 0.00013 1.89035 A15 1.90778 0.00010 0.00104 -0.00279 -0.00179 1.90600 A16 2.21165 0.00011 -0.00069 0.00095 0.00019 2.21184 A17 1.94010 -0.00020 0.00062 -0.00066 0.00006 1.94016 A18 2.13144 0.00008 0.00010 -0.00029 -0.00026 2.13118 A19 1.94069 -0.00003 0.00086 -0.00140 -0.00054 1.94015 A20 1.93772 0.00028 -0.00064 0.00033 -0.00041 1.93730 A21 1.66793 0.00004 -0.00010 -0.00005 -0.00014 1.66779 D1 -1.12321 -0.00001 -0.02604 0.02539 -0.00070 -1.12391 D2 1.02752 0.00005 -0.02688 0.02718 0.00030 1.02782 D3 3.01700 -0.00002 -0.02361 0.02359 -0.00001 3.01699 D4 1.99733 0.00008 -0.02889 0.02696 -0.00205 1.99528 D5 -2.13511 0.00014 -0.02972 0.02874 -0.00106 -2.13617 D6 -0.14563 0.00007 -0.02645 0.02516 -0.00137 -0.14700 D7 -3.11791 -0.00008 0.00777 -0.00756 0.00025 -3.11766 D8 0.00333 0.00001 0.00503 -0.00605 -0.00106 0.00227 D9 -1.20148 -0.00013 0.00698 -0.00806 -0.00092 -1.20241 D10 2.99144 0.00004 0.00652 -0.00805 -0.00144 2.99000 D11 0.90753 -0.00009 0.00567 -0.00551 0.00022 0.90775 D12 2.95033 -0.00004 0.00579 -0.00768 -0.00180 2.94852 D13 0.86006 0.00014 0.00533 -0.00767 -0.00232 0.85774 D14 -1.22384 0.00000 0.00448 -0.00513 -0.00066 -1.22450 D15 0.92788 -0.00001 0.00462 -0.00602 -0.00132 0.92656 D16 -1.16239 0.00016 0.00416 -0.00601 -0.00183 -1.16422 D17 3.03689 0.00003 0.00331 -0.00347 -0.00017 3.03672 D18 -0.92444 0.00007 0.01338 -0.01624 -0.00283 -0.92727 D19 1.22433 -0.00005 0.01256 -0.01511 -0.00262 1.22171 D20 -2.96953 -0.00003 0.01200 -0.01502 -0.00299 -2.97252 D21 1.91366 -0.00010 -0.00872 0.00882 0.00005 1.91372 D22 -1.22675 -0.00006 -0.00863 0.00845 -0.00013 -1.22688 D23 -2.28564 -0.00009 -0.00887 0.00901 0.00010 -2.28554 D24 0.85714 -0.00004 -0.00878 0.00865 -0.00008 0.85706 D25 -0.21506 0.00008 -0.00746 0.00574 -0.00169 -0.21676 D26 2.92771 0.00012 -0.00737 0.00538 -0.00187 2.92584 D27 3.11574 0.00006 -0.00293 0.00568 0.00258 3.11832 D28 -0.02474 0.00010 -0.00285 0.00533 0.00241 -0.02233 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006118 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-1.738977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902052 1.006670 -1.326978 2 6 0 -1.527811 1.659907 -0.103706 3 6 0 -0.438054 2.177209 0.870614 4 6 0 0.323979 1.043790 1.535108 5 8 0 1.500609 0.721344 1.327428 6 8 0 -0.207132 1.582164 -2.175859 7 8 0 -1.177232 -0.347719 -1.377884 8 8 0 -0.477361 0.367875 2.448625 9 1 0 -0.750930 -0.768192 -2.160556 10 1 0 0.012277 -0.379277 2.862295 11 16 0 -2.685450 3.068894 -0.660739 12 1 0 -1.745769 3.715117 -1.436160 13 1 0 -2.185912 0.946560 0.393775 14 1 0 -0.931796 2.769837 1.646595 15 1 0 0.279436 2.807859 0.338270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521410 0.000000 3 C 2.532759 1.550636 0.000000 4 C 3.113852 2.548419 1.518844 0.000000 5 O 3.591666 3.478559 2.467112 1.237562 0.000000 6 O 1.238833 2.458466 3.112620 3.787243 3.991292 7 O 1.382999 2.403538 3.460837 3.560261 3.953788 8 O 3.852739 3.047488 2.401114 1.390510 2.300953 9 H 1.966678 3.275643 4.238074 4.254015 4.410689 10 H 4.506313 3.915010 3.271882 1.970711 2.404645 11 S 2.806627 1.906740 2.861980 4.240219 5.194891 12 H 2.838920 2.459030 3.065369 4.499809 5.209517 13 H 2.147767 1.090618 2.190178 2.758922 3.809576 14 H 3.457135 2.156556 1.094136 2.137437 3.196058 15 H 2.722728 2.186156 1.093572 2.132216 2.612134 6 7 8 9 10 6 O 0.000000 7 O 2.302674 0.000000 8 O 4.788880 3.955258 0.000000 9 H 2.412493 0.985448 4.755002 0.000000 10 H 5.410951 4.403981 0.984431 5.095368 0.000000 11 S 3.263130 3.802929 4.673254 4.551378 5.619554 12 H 2.732041 4.102837 5.282465 4.649141 6.191244 13 H 3.304933 2.414823 2.734307 3.394725 3.561386 14 H 4.067783 4.350502 2.572777 5.200457 3.505156 15 H 2.839001 3.876176 3.313586 4.482625 4.074299 11 12 13 14 15 11 S 0.000000 12 H 1.379087 0.000000 13 H 2.421949 3.347730 0.000000 14 H 2.913508 3.325580 2.542971 0.000000 15 H 3.139539 2.841333 3.089572 1.783323 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760605 1.150984 0.040377 2 6 0 0.549843 -0.329313 0.321429 3 6 0 -0.551522 -0.919588 -0.596745 4 6 0 -1.931731 -0.385153 -0.255732 5 8 0 -2.612235 0.394095 -0.934884 6 8 0 1.181659 1.630746 -1.021343 7 8 0 0.394291 1.931817 1.121486 8 8 0 -2.376973 -0.885798 0.962723 9 1 0 0.512873 2.890097 0.924648 10 1 0 -3.262431 -0.521453 1.191459 11 16 0 2.202217 -1.256201 0.106494 12 1 0 2.457980 -0.780711 -1.162512 13 1 0 0.293945 -0.467826 1.372513 14 1 0 -0.554280 -2.005925 -0.466364 15 1 0 -0.340657 -0.683431 -1.643486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333214 0.9417348 0.7576103 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.8026840140 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=10230463. SCF Done: E(RB3LYP) = -466.982648848 A.U. after 9 cycles Convg = 0.7683D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000223291 -0.000318547 0.000053808 2 6 -0.000516254 -0.000095741 -0.000434584 3 6 0.000360658 0.000797775 0.000232891 4 6 -0.000263703 -0.000022470 0.000309106 5 8 0.000162256 -0.000073026 -0.000120102 6 8 -0.000039785 0.000059696 -0.000010771 7 8 -0.000064858 0.000413296 -0.000019480 8 8 -0.000291442 0.000307937 -0.000774093 9 1 0.000003428 -0.000025806 -0.000043192 10 1 -0.000048971 -0.000165176 0.000198341 11 16 0.000349737 -0.000457044 0.000078558 12 1 -0.000022955 0.000031547 -0.000032760 13 1 0.000323147 -0.000016226 0.000556819 14 1 -0.000078866 -0.000277772 0.000379719 15 1 -0.000095684 -0.000158442 -0.000374258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797775 RMS 0.000292081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000618475 RMS 0.000170328 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= 1.39D-06 DEPred=-1.74D-06 R=-8.00D-01 Trust test=-8.00D-01 RLast= 9.01D-03 DXMaxT set to 1.06D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00198 0.00491 0.00580 0.01131 Eigenvalues --- 0.01444 0.02209 0.03134 0.04020 0.04738 Eigenvalues --- 0.04907 0.05404 0.06659 0.07367 0.09560 Eigenvalues --- 0.11021 0.13479 0.15720 0.16008 0.17916 Eigenvalues --- 0.18213 0.23344 0.24180 0.25008 0.25879 Eigenvalues --- 0.26293 0.27159 0.28674 0.28990 0.31443 Eigenvalues --- 0.36638 0.37200 0.37228 0.40583 0.44855 Eigenvalues --- 0.55373 0.56779 0.79986 0.80183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.87634634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21190 -1.27941 0.00000 2.75142 -1.68391 Iteration 1 RMS(Cart)= 0.03807054 RMS(Int)= 0.00089244 Iteration 2 RMS(Cart)= 0.00118520 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87505 -0.00001 0.00102 -0.00238 -0.00138 2.87366 R2 2.34105 0.00001 0.00004 0.00026 0.00030 2.34136 R3 2.61349 -0.00036 -0.00097 0.00051 -0.00046 2.61303 R4 2.93028 0.00038 0.00357 -0.00625 -0.00270 2.92758 R5 3.60322 -0.00053 -0.00130 0.00340 0.00210 3.60532 R6 2.06097 0.00000 0.00032 -0.00036 -0.00004 2.06093 R7 2.87020 0.00006 0.00071 -0.00108 -0.00039 2.86981 R8 2.06762 0.00015 -0.00040 0.00065 0.00025 2.06787 R9 2.06655 0.00003 -0.00027 -0.00010 -0.00037 2.06618 R10 2.33865 0.00020 0.00024 -0.00046 -0.00023 2.33843 R11 2.62768 -0.00011 -0.00086 0.00118 0.00030 2.62799 R12 1.86223 0.00004 -0.00008 0.00003 -0.00006 1.86217 R13 8.32232 0.00001 -0.11626 0.26387 0.14766 8.46998 R14 1.86031 0.00018 0.00005 -0.00003 0.00000 1.86030 R15 5.16709 -0.00062 0.01027 -0.03414 -0.02389 5.14320 R16 2.60610 0.00002 0.00010 0.00015 0.00025 2.60634 A1 2.19224 -0.00004 0.00019 -0.00014 0.00006 2.19230 A2 1.94791 -0.00003 -0.00025 -0.00037 -0.00068 1.94723 A3 2.14281 0.00007 0.00002 0.00075 0.00077 2.14358 A4 1.93841 -0.00006 -0.00127 0.00436 0.00302 1.94143 A5 1.90933 -0.00012 0.00293 -0.00919 -0.00623 1.90310 A6 1.91146 0.00014 -0.00052 0.00150 0.00091 1.91237 A7 1.94306 0.00012 -0.00057 0.00081 0.00028 1.94334 A8 1.93442 -0.00002 -0.00173 0.00467 0.00294 1.93736 A9 1.82372 -0.00004 0.00144 -0.00275 -0.00133 1.82239 A10 1.95902 -0.00021 -0.00079 0.00200 0.00113 1.96015 A11 1.88513 0.00023 -0.00039 0.00196 0.00158 1.88671 A12 1.92582 -0.00026 -0.00206 0.00160 -0.00042 1.92540 A13 1.89686 -0.00019 -0.00019 -0.00215 -0.00231 1.89455 A14 1.89035 0.00026 0.00057 -0.00115 -0.00056 1.88979 A15 1.90600 0.00018 0.00302 -0.00245 0.00055 1.90654 A16 2.21184 0.00005 0.00058 -0.00065 -0.00008 2.21176 A17 1.94016 -0.00020 -0.00141 0.00148 0.00007 1.94023 A18 2.13118 0.00014 0.00084 -0.00083 0.00001 2.13119 A19 1.94015 0.00003 0.00045 -0.00031 0.00015 1.94030 A20 1.93730 0.00034 0.00033 0.00163 0.00194 1.93924 A21 1.66779 0.00011 -0.00116 0.00282 0.00166 1.66945 D1 -1.12391 -0.00002 -0.05784 0.13355 0.07570 -1.04821 D2 1.02782 0.00000 -0.05737 0.13116 0.07378 1.10160 D3 3.01699 -0.00004 -0.05440 0.12370 0.06931 3.08630 D4 1.99528 0.00011 -0.06045 0.14574 0.08526 2.08054 D5 -2.13617 0.00013 -0.05999 0.14336 0.08334 -2.05283 D6 -0.14700 0.00009 -0.05701 0.13589 0.07887 -0.06813 D7 -3.11766 -0.00008 0.00554 -0.01656 -0.01101 -3.12867 D8 0.00227 0.00004 0.00301 -0.00478 -0.00177 0.00051 D9 -1.20241 -0.00013 0.00881 -0.02007 -0.01124 -1.21365 D10 2.99000 0.00009 0.00981 -0.01992 -0.01010 2.97990 D11 0.90775 -0.00013 0.00758 -0.01906 -0.01148 0.89627 D12 2.94852 -0.00001 0.00634 -0.01193 -0.00558 2.94294 D13 0.85774 0.00020 0.00734 -0.01178 -0.00444 0.85331 D14 -1.22450 -0.00001 0.00511 -0.01092 -0.00582 -1.23032 D15 0.92656 -0.00001 0.00597 -0.01192 -0.00593 0.92063 D16 -1.16422 0.00020 0.00696 -0.01177 -0.00479 -1.16901 D17 3.03672 -0.00001 0.00474 -0.01091 -0.00617 3.03055 D18 -0.92727 0.00007 0.02663 -0.05010 -0.02347 -0.95074 D19 1.22171 -0.00002 0.02664 -0.05042 -0.02378 1.19794 D20 -2.97252 -0.00001 0.02514 -0.04606 -0.02092 -2.99344 D21 1.91372 -0.00015 -0.00993 0.02857 0.01864 1.93236 D22 -1.22688 -0.00007 -0.00805 0.02639 0.01837 -1.20851 D23 -2.28554 -0.00012 -0.01104 0.03083 0.01978 -2.26576 D24 0.85706 -0.00004 -0.00916 0.02865 0.01950 0.87656 D25 -0.21676 0.00014 -0.00724 0.02605 0.01882 -0.19793 D26 2.92584 0.00022 -0.00536 0.02387 0.01855 2.94439 D27 3.11832 -0.00002 -0.00066 -0.00160 -0.00229 3.11602 D28 -0.02233 0.00005 0.00112 -0.00366 -0.00255 -0.02488 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.124246 0.001800 NO RMS Displacement 0.038029 0.001200 NO Predicted change in Energy=-2.789749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888765 0.996865 -1.324185 2 6 0 -1.518345 1.644970 -0.101054 3 6 0 -0.436315 2.179478 0.870318 4 6 0 0.332314 1.059688 1.549687 5 8 0 1.517221 0.755975 1.362558 6 8 0 -0.142098 1.561411 -2.135901 7 8 0 -1.237070 -0.337229 -1.428531 8 8 0 -0.473396 0.372531 2.451137 9 1 0 -0.816678 -0.754244 -2.216195 10 1 0 0.018956 -0.367719 2.873894 11 16 0 -2.690923 3.038563 -0.669256 12 1 0 -1.750028 3.709107 -1.422467 13 1 0 -2.171008 0.927371 0.397426 14 1 0 -0.935295 2.776081 1.640063 15 1 0 0.278234 2.809190 0.333334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520678 0.000000 3 C 2.533599 1.549210 0.000000 4 C 3.123158 2.548026 1.518638 0.000000 5 O 3.614607 3.485274 2.466772 1.237442 0.000000 6 O 1.238994 2.457975 3.083168 3.749713 3.954906 7 O 1.382755 2.402170 3.501389 3.644739 4.070797 8 O 3.849076 3.037219 2.401129 1.390670 2.300997 9 H 1.966536 3.274505 4.275274 4.335020 4.531592 10 H 4.506652 3.906985 3.272583 1.972108 2.406579 11 S 2.800935 1.907851 2.862092 4.240238 5.200669 12 H 2.847400 2.461803 3.053272 4.493247 5.210784 13 H 2.147771 1.090595 2.191017 2.758955 3.816266 14 H 3.457534 2.156583 1.094269 2.135651 3.189463 15 H 2.719150 2.184444 1.093375 2.131478 2.609614 6 7 8 9 10 6 O 0.000000 7 O 2.303078 0.000000 8 O 4.750170 4.017310 0.000000 9 H 2.413247 0.985417 4.813674 0.000000 10 H 5.370803 4.482119 0.984431 5.172688 0.000000 11 S 3.290826 3.753153 4.664977 4.504576 5.612497 12 H 2.776153 4.078724 5.269473 4.628460 6.181305 13 H 3.306996 2.409475 2.721666 3.390141 3.550506 14 H 4.045058 4.381784 2.578419 5.229531 3.509475 15 H 2.798348 3.911555 3.314717 4.516303 4.076080 11 12 13 14 15 11 S 0.000000 12 H 1.379218 0.000000 13 H 2.421828 3.350715 0.000000 14 H 2.912745 3.303547 2.547324 0.000000 15 H 3.142243 2.829581 3.089358 1.783617 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775297 1.142657 0.025407 2 6 0 0.539647 -0.331256 0.316110 3 6 0 -0.574264 -0.911043 -0.591138 4 6 0 -1.946953 -0.365183 -0.238966 5 8 0 -2.634298 0.405118 -0.921209 6 8 0 1.128070 1.615682 -1.064044 7 8 0 0.530631 1.925745 1.138476 8 8 0 -2.376251 -0.843376 0.994322 9 1 0 0.673684 2.880391 0.940403 10 1 0 -3.255803 -0.470812 1.232416 11 16 0 2.180141 -1.279529 0.093728 12 1 0 2.418573 -0.838993 -1.191309 13 1 0 0.292010 -0.460651 1.370308 14 1 0 -0.587730 -1.997445 -0.460862 15 1 0 -0.370564 -0.676428 -1.639438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242417 0.9375746 0.7587712 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.4161343652 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8031. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982684442 A.U. after 14 cycles Convg = 0.4778D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8031. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000226881 -0.000461972 -0.000105234 2 6 -0.000075903 0.000030733 -0.000224249 3 6 0.000188738 0.000935626 0.000371818 4 6 0.000009047 -0.000152140 0.000137829 5 8 0.000181880 -0.000136946 0.000005464 6 8 0.000046769 0.000043801 0.000085721 7 8 0.000270804 0.000106598 -0.000088776 8 8 -0.000567654 0.000151087 -0.000777379 9 1 -0.000104590 0.000002789 -0.000119595 10 1 0.000092141 0.000003045 0.000196661 11 16 0.000012095 -0.000251250 0.000083114 12 1 0.000055066 -0.000036456 0.000040808 13 1 0.000254055 0.000076896 0.000456149 14 1 -0.000136232 -0.000186920 0.000317991 15 1 0.000000662 -0.000124889 -0.000380322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935626 RMS 0.000269640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000685329 RMS 0.000168716 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -3.56D-05 DEPred=-2.79D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.7808D+00 7.5458D-01 Trust test= 1.28D+00 RLast= 2.52D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00174 0.00498 0.00580 0.01176 Eigenvalues --- 0.01609 0.02113 0.03110 0.04010 0.04747 Eigenvalues --- 0.05127 0.06234 0.06626 0.08547 0.09816 Eigenvalues --- 0.11876 0.13683 0.15947 0.16763 0.18265 Eigenvalues --- 0.18865 0.24126 0.24977 0.25181 0.25731 Eigenvalues --- 0.26987 0.28709 0.28902 0.29722 0.36338 Eigenvalues --- 0.37185 0.37206 0.40419 0.44842 0.55348 Eigenvalues --- 0.56704 0.76652 0.80107 1.07237 Eigenvalue 1 is 8.52D-07 Eigenvector: R13 D4 D5 D6 D1 1 0.62704 0.31928 0.31383 0.29169 0.28994 D2 D3 D18 D19 D20 1 0.28449 0.26234 -0.10770 -0.10623 -0.09494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.70591486D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85414 2.65228 -5.38501 2.87858 0.00000 Iteration 1 RMS(Cart)= 0.07581881 RMS(Int)= 0.00694307 Iteration 2 RMS(Cart)= 0.00876300 RMS(Int)= 0.00017481 Iteration 3 RMS(Cart)= 0.00003139 RMS(Int)= 0.00017358 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87366 0.00024 0.00186 -0.00581 -0.00371 2.86995 R2 2.34136 -0.00001 -0.00125 0.00058 -0.00067 2.34069 R3 2.61303 -0.00014 0.00012 0.00233 0.00254 2.61557 R4 2.92758 0.00043 0.00920 -0.01751 -0.00834 2.91924 R5 3.60532 -0.00029 -0.01405 0.01225 -0.00179 3.60352 R6 2.06093 -0.00007 0.00034 -0.00037 0.00001 2.06094 R7 2.86981 0.00026 -0.00025 -0.00258 -0.00291 2.86690 R8 2.06787 0.00018 -0.00046 0.00223 0.00177 2.06964 R9 2.06618 0.00012 -0.00031 -0.00081 -0.00112 2.06506 R10 2.33843 0.00021 0.00073 -0.00138 -0.00066 2.33777 R11 2.62799 -0.00007 -0.00295 0.00293 0.00006 2.62804 R12 1.86217 0.00005 0.00041 -0.00019 0.00022 1.86239 R13 8.46998 0.00010 -0.46117 0.71238 0.25085 8.72083 R14 1.86030 0.00007 -0.00060 -0.00021 -0.00060 1.85971 R15 5.14320 -0.00069 -0.00076 -0.11525 -0.11563 5.02758 R16 2.60634 0.00000 -0.00054 0.00043 -0.00011 2.60623 A1 2.19230 -0.00027 0.00248 0.00116 0.00345 2.19575 A2 1.94723 0.00036 -0.00331 -0.00203 -0.00497 1.94226 A3 2.14358 -0.00009 0.00045 0.00130 0.00157 2.14515 A4 1.94143 0.00003 -0.01317 0.01590 0.00319 1.94462 A5 1.90310 -0.00001 0.01641 -0.02739 -0.01125 1.89184 A6 1.91237 0.00002 0.00114 0.00172 0.00311 1.91548 A7 1.94334 0.00002 0.00430 0.00149 0.00560 1.94894 A8 1.93736 0.00005 -0.01406 0.01508 0.00081 1.93817 A9 1.82239 -0.00012 0.00690 -0.00911 -0.00203 1.82036 A10 1.96015 -0.00030 -0.01344 0.01617 0.00299 1.96314 A11 1.88671 0.00014 -0.00173 0.00437 0.00260 1.88930 A12 1.92540 -0.00015 0.00152 0.00459 0.00601 1.93141 A13 1.89455 -0.00005 0.00381 -0.00895 -0.00534 1.88921 A14 1.88979 0.00021 0.00691 -0.00649 0.00048 1.89027 A15 1.90654 0.00016 0.00321 -0.01058 -0.00733 1.89921 A16 2.21176 0.00023 0.00173 -0.00164 0.00025 2.21201 A17 1.94023 -0.00025 -0.00436 0.00415 -0.00050 1.93973 A18 2.13119 0.00002 0.00259 -0.00250 0.00025 2.13144 A19 1.94030 0.00004 0.00040 -0.00167 -0.00127 1.93903 A20 1.93924 0.00000 0.00240 0.00296 0.00551 1.94475 A21 1.66945 -0.00019 -0.00073 0.00706 0.00633 1.67578 D1 -1.04821 0.00002 -0.18651 0.33760 0.15113 -0.89708 D2 1.10160 0.00006 -0.17862 0.33118 0.15255 1.25415 D3 3.08630 -0.00008 -0.16078 0.30649 0.14574 -3.05115 D4 2.08054 0.00002 -0.20524 0.37533 0.17032 2.25086 D5 -2.05283 0.00006 -0.19734 0.36891 0.17174 -1.88109 D6 -0.06813 -0.00008 -0.17951 0.34422 0.16492 0.09680 D7 -3.12867 -0.00013 0.03518 -0.05395 -0.01884 3.13568 D8 0.00051 -0.00014 0.01711 -0.01745 -0.00028 0.00022 D9 -1.21365 -0.00003 0.03392 -0.06550 -0.03191 -1.24556 D10 2.97990 0.00012 0.03848 -0.06714 -0.02882 2.95108 D11 0.89627 -0.00007 0.03474 -0.05962 -0.02500 0.87127 D12 2.94294 -0.00005 0.01915 -0.04259 -0.02364 2.91931 D13 0.85331 0.00010 0.02370 -0.04423 -0.02055 0.83276 D14 -1.23032 -0.00009 0.01997 -0.03671 -0.01673 -1.24705 D15 0.92063 0.00005 0.01668 -0.04159 -0.02510 0.89554 D16 -1.16901 0.00021 0.02124 -0.04323 -0.02201 -1.19102 D17 3.03055 0.00002 0.01751 -0.03571 -0.01819 3.01236 D18 -0.95074 -0.00005 0.07092 -0.11804 -0.04717 -0.99791 D19 1.19794 -0.00001 0.06854 -0.11589 -0.04722 1.15071 D20 -2.99344 -0.00001 0.05811 -0.10257 -0.04454 -3.03798 D21 1.93236 -0.00005 -0.05011 0.12197 0.07197 2.00433 D22 -1.20851 0.00000 -0.03845 0.10861 0.07011 -1.13840 D23 -2.26576 -0.00010 -0.05803 0.13148 0.07351 -2.19225 D24 0.87656 -0.00004 -0.04637 0.11812 0.07165 0.94820 D25 -0.19793 0.00018 -0.04811 0.11022 0.06210 -0.13584 D26 2.94439 0.00024 -0.03645 0.09686 0.06024 3.00462 D27 3.11602 0.00006 -0.01125 0.00936 -0.00157 3.11446 D28 -0.02488 0.00011 -0.00021 -0.00328 -0.00333 -0.02821 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.243484 0.001800 NO RMS Displacement 0.078649 0.001200 NO Predicted change in Energy=-7.350195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863671 0.975444 -1.316445 2 6 0 -1.496070 1.616057 -0.093264 3 6 0 -0.424581 2.184070 0.863644 4 6 0 0.349725 1.093856 1.580206 5 8 0 1.554564 0.840489 1.459483 6 8 0 -0.021990 1.502205 -2.056934 7 8 0 -1.353655 -0.302206 -1.524424 8 8 0 -0.476258 0.370126 2.433444 9 1 0 -0.945525 -0.713252 -2.321760 10 1 0 0.016438 -0.354079 2.882062 11 16 0 -2.704701 2.969380 -0.679781 12 1 0 -1.774881 3.692540 -1.397103 13 1 0 -2.130989 0.890257 0.416148 14 1 0 -0.928771 2.798396 1.617217 15 1 0 0.287165 2.808755 0.318334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518712 0.000000 3 C 2.531080 1.544798 0.000000 4 C 3.142760 2.545616 1.517096 0.000000 5 O 3.683999 3.509829 2.465208 1.237095 0.000000 6 O 1.238639 2.458022 3.026020 3.678819 3.910062 7 O 1.384099 2.397548 3.570380 3.806471 4.320554 8 O 3.818136 2.996100 2.399445 1.390700 2.300886 9 H 1.966990 3.270317 4.337356 4.490952 4.791905 10 H 4.491067 3.875782 3.272722 1.975455 2.411753 11 S 2.787564 1.906901 2.863183 4.237293 5.220150 12 H 2.866954 2.467694 3.034760 4.486812 5.232541 13 H 2.148309 1.090600 2.187700 2.747804 3.830708 14 H 3.454528 2.155342 1.095206 2.131052 3.166265 15 H 2.712556 2.184461 1.092784 2.130051 2.604341 6 7 8 9 10 6 O 0.000000 7 O 2.304950 0.000000 8 O 4.653112 4.109328 0.000000 9 H 2.414808 0.985532 4.899580 0.000000 10 H 5.276452 4.614864 0.984114 5.304163 0.000000 11 S 3.353519 3.638959 4.627553 4.399156 5.580027 12 H 2.881939 4.018910 5.234305 4.577535 6.155908 13 H 3.307339 2.406665 2.660480 3.387138 3.498649 14 H 4.000218 4.434430 2.601439 5.277072 3.525812 15 H 2.728470 3.970659 3.317139 4.571013 4.080381 11 12 13 14 15 11 S 0.000000 12 H 1.379158 0.000000 13 H 2.419289 3.356708 0.000000 14 H 2.908498 3.255997 2.555169 0.000000 15 H 3.158052 2.824152 3.088312 1.779243 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803653 1.125681 -0.004230 2 6 0 0.519065 -0.335219 0.297876 3 6 0 -0.621286 -0.882867 -0.588736 4 6 0 -1.977407 -0.324973 -0.199800 5 8 0 -2.700531 0.407772 -0.885788 6 8 0 1.013596 1.606072 -1.126449 7 8 0 0.810626 1.885804 1.152443 8 8 0 -2.345696 -0.744414 1.073966 9 1 0 1.000839 2.832199 0.953874 10 1 0 -3.213748 -0.364983 1.340421 11 16 0 2.132171 -1.324085 0.060587 12 1 0 2.339703 -0.949635 -1.250441 13 1 0 0.283742 -0.453623 1.356182 14 1 0 -0.652573 -1.971555 -0.473595 15 1 0 -0.440796 -0.644642 -1.639853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7195969 0.9282635 0.7612039 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.9502694033 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8013. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982749752 A.U. after 14 cycles Convg = 0.7068D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8013. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.002257062 -0.002153813 -0.000358924 2 6 0.001373421 -0.000060284 0.000173986 3 6 -0.000401959 0.002725993 0.001596527 4 6 0.001066788 -0.000707239 -0.000139175 5 8 0.000277353 -0.000137451 0.000352673 6 8 0.000631420 0.000221521 -0.000054336 7 8 0.001555514 0.000077224 -0.000462553 8 8 -0.001368021 -0.000198108 -0.000651765 9 1 -0.000451484 0.000110308 -0.000155335 10 1 0.000539102 0.000217459 0.000215478 11 16 -0.001282796 0.000754242 0.000040492 12 1 0.000378898 -0.000165936 0.000151276 13 1 -0.000075219 0.000201104 -0.000041581 14 1 -0.000307959 -0.000438216 0.000282096 15 1 0.000322005 -0.000446804 -0.000948859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725993 RMS 0.000867689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001479083 RMS 0.000502766 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -6.53D-05 DEPred=-7.35D-05 R= 8.89D-01 SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.7808D+00 1.5588D+00 Trust test= 8.89D-01 RLast= 5.20D-01 DXMaxT set to 1.56D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00105 0.00478 0.00575 0.01239 Eigenvalues --- 0.01524 0.02107 0.03122 0.04050 0.04786 Eigenvalues --- 0.05106 0.06226 0.06655 0.08615 0.09812 Eigenvalues --- 0.11967 0.13900 0.16024 0.16773 0.18339 Eigenvalues --- 0.18907 0.24190 0.24994 0.25158 0.25635 Eigenvalues --- 0.26886 0.28734 0.28914 0.29689 0.36331 Eigenvalues --- 0.37178 0.37210 0.40442 0.44759 0.55354 Eigenvalues --- 0.56622 0.76495 0.80137 1.03879 Eigenvalue 1 is 2.52D-06 Eigenvector: R13 D4 D5 D1 D2 1 0.67955 0.30764 0.29863 0.28264 0.27363 D6 D3 D18 D19 D20 1 0.27317 0.24817 -0.11284 -0.11087 -0.09742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.82208995D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20582 -9.36451 -0.49774 7.11828 1.53816 Iteration 1 RMS(Cart)= 0.09852804 RMS(Int)= 0.13023174 Iteration 2 RMS(Cart)= 0.08204976 RMS(Int)= 0.07806345 Iteration 3 RMS(Cart)= 0.04415221 RMS(Int)= 0.04647090 Iteration 4 RMS(Cart)= 0.03203228 RMS(Int)= 0.01981089 Iteration 5 RMS(Cart)= 0.02376444 RMS(Int)= 0.00032517 Iteration 6 RMS(Cart)= 0.00017350 RMS(Int)= 0.00029742 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86995 0.00109 0.00781 -0.00052 0.00707 2.87702 R2 2.34069 0.00055 -0.00117 0.00036 -0.00080 2.33988 R3 2.61557 -0.00056 -0.00064 -0.00135 -0.00195 2.61361 R4 2.91924 0.00111 0.02111 -0.00114 0.02036 2.93960 R5 3.60352 0.00093 -0.01961 0.00250 -0.01712 3.58641 R6 2.06094 -0.00019 0.00071 0.00012 0.00074 2.06167 R7 2.86690 0.00102 0.00137 0.00062 0.00243 2.86933 R8 2.06964 0.00009 -0.00184 -0.00003 -0.00187 2.06776 R9 2.06506 0.00043 0.00184 -0.00070 0.00114 2.06620 R10 2.33777 0.00026 0.00125 0.00009 0.00134 2.33911 R11 2.62804 0.00018 -0.00263 -0.00058 -0.00320 2.62484 R12 1.86239 -0.00011 -0.00023 -0.00002 -0.00025 1.86214 R13 8.72083 0.00039 -1.15169 0.11972 -1.03164 7.68919 R14 1.85971 -0.00002 0.00132 -0.00095 0.00020 1.85991 R15 5.02758 -0.00062 0.06479 -0.01063 0.05340 5.08098 R16 2.60623 0.00010 -0.00142 0.00051 -0.00091 2.60532 A1 2.19575 -0.00090 0.00517 -0.00101 0.00448 2.20023 A2 1.94226 0.00148 -0.00259 0.00056 -0.00237 1.93990 A3 2.14515 -0.00058 -0.00368 0.00044 -0.00292 2.14223 A4 1.94462 0.00057 -0.02206 0.00161 -0.02117 1.92345 A5 1.89184 0.00036 0.03983 -0.00338 0.03684 1.92868 A6 1.91548 -0.00051 -0.00483 0.00108 -0.00423 1.91125 A7 1.94894 -0.00056 -0.00096 -0.00021 -0.00101 1.94794 A8 1.93817 0.00024 -0.02682 0.00295 -0.02336 1.91481 A9 1.82036 -0.00016 0.01803 -0.00241 0.01533 1.83569 A10 1.96314 -0.00059 -0.01474 0.00330 -0.01077 1.95237 A11 1.88930 -0.00003 -0.00732 0.00088 -0.00656 1.88275 A12 1.93141 -0.00012 -0.00070 0.00005 -0.00087 1.93054 A13 1.88921 0.00023 0.00940 -0.00146 0.00796 1.89717 A14 1.89027 0.00013 0.00753 -0.00191 0.00536 1.89563 A15 1.89921 0.00042 0.00633 -0.00101 0.00545 1.90466 A16 2.21201 0.00060 -0.00008 -0.00059 -0.00115 2.21086 A17 1.93973 -0.00047 -0.00415 0.00106 -0.00213 1.93761 A18 2.13144 -0.00013 0.00421 -0.00047 0.00327 2.13471 A19 1.93903 0.00025 0.00290 -0.00138 0.00151 1.94055 A20 1.94475 -0.00090 -0.00360 0.00106 -0.00274 1.94201 A21 1.67578 -0.00109 -0.00474 -0.00019 -0.00493 1.67084 D1 -0.89708 0.00017 -0.52215 0.06813 -0.45391 -1.35099 D2 1.25415 0.00010 -0.51068 0.06660 -0.44406 0.81009 D3 -3.05115 -0.00017 -0.47014 0.06250 -0.40774 2.82429 D4 2.25086 -0.00022 -0.57274 0.06972 -0.50310 1.74776 D5 -1.88109 -0.00029 -0.56127 0.06819 -0.49325 -2.37434 D6 0.09680 -0.00056 -0.52073 0.06409 -0.45693 -0.36013 D7 3.13568 -0.00022 0.08253 -0.00010 0.08243 -3.06507 D8 0.00022 -0.00059 0.03368 0.00144 0.03513 0.03535 D9 -1.24556 0.00037 0.07971 -0.00172 0.07837 -1.16719 D10 2.95108 0.00047 0.08182 -0.00252 0.07932 3.03039 D11 0.87127 0.00004 0.07898 -0.00185 0.07721 0.94848 D12 2.91931 -0.00010 0.04484 0.00164 0.04681 2.96612 D13 0.83276 -0.00001 0.04695 0.00084 0.04775 0.88051 D14 -1.24705 -0.00043 0.04411 0.00151 0.04565 -1.20140 D15 0.89554 0.00029 0.03970 0.00291 0.04304 0.93858 D16 -1.19102 0.00039 0.04182 0.00211 0.04398 -1.14703 D17 3.01236 -0.00004 0.03898 0.00278 0.04188 3.05424 D18 -0.99791 -0.00047 0.19898 -0.02095 0.17805 -0.81986 D19 1.15071 0.00014 0.19799 -0.02140 0.17632 1.32704 D20 -3.03798 0.00004 0.17626 -0.01944 0.15708 -2.88090 D21 2.00433 0.00012 -0.09116 0.02371 -0.06770 1.93662 D22 -1.13840 0.00024 -0.08316 0.02128 -0.06214 -1.20054 D23 -2.19225 -0.00012 -0.10319 0.02586 -0.07721 -2.26947 D24 0.94820 -0.00001 -0.09518 0.02343 -0.07165 0.87656 D25 -0.13584 0.00058 -0.08602 0.02281 -0.06328 -0.19911 D26 3.00462 0.00069 -0.07801 0.02038 -0.05771 2.94691 D27 3.11446 0.00005 -0.01515 0.00731 -0.00806 3.10640 D28 -0.02821 0.00016 -0.00757 0.00501 -0.00278 -0.03099 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.742579 0.001800 NO RMS Displacement 0.231324 0.001200 NO Predicted change in Energy=-1.750696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945540 1.031707 -1.316949 2 6 0 -1.552096 1.714015 -0.098583 3 6 0 -0.428518 2.181523 0.870338 4 6 0 0.308601 1.007474 1.489814 5 8 0 1.478303 0.668729 1.267989 6 8 0 -0.414946 1.598893 -2.281284 7 8 0 -1.007095 -0.345038 -1.200108 8 8 0 -0.510280 0.314766 2.372381 9 1 0 -0.552986 -0.787120 -1.954671 10 1 0 -0.046399 -0.465896 2.751950 11 16 0 -2.662734 3.158402 -0.629659 12 1 0 -1.763660 3.702555 -1.522024 13 1 0 -2.215728 1.017705 0.416204 14 1 0 -0.895693 2.763969 1.670219 15 1 0 0.295570 2.810354 0.345211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522456 0.000000 3 C 2.524602 1.555570 0.000000 4 C 3.074310 2.546448 1.518383 0.000000 5 O 3.562116 3.484746 2.466301 1.237804 0.000000 6 O 1.238213 2.463848 3.205053 3.885162 4.128794 7 O 1.383065 2.397933 3.317380 3.285730 3.646427 8 O 3.783466 3.024721 2.397415 1.389005 2.302051 9 H 1.966957 3.270926 4.099879 3.978364 4.078133 10 H 4.428003 3.891616 3.270368 1.972265 2.411272 11 S 2.818502 1.897844 2.862867 4.236448 5.191120 12 H 2.800857 2.454635 3.133614 4.541905 5.243910 13 H 2.148812 1.090990 2.180557 2.743170 3.806992 14 H 3.453460 2.159149 1.094214 2.137322 3.191814 15 H 2.732529 2.193805 1.093385 2.135572 2.614753 6 7 8 9 10 6 O 0.000000 7 O 2.301837 0.000000 8 O 4.828527 3.666721 0.000000 9 H 2.412217 0.985402 4.465350 0.000000 10 H 5.452764 4.068944 0.984222 4.744691 0.000000 11 S 3.195698 3.916713 4.661713 4.666244 5.605000 12 H 2.611684 4.130257 5.311729 4.670128 6.212232 13 H 3.295002 2.435226 2.688737 3.412206 3.516073 14 H 4.147637 4.232860 2.576853 5.086011 3.510480 15 H 2.978414 3.747192 3.314630 4.353312 4.079602 11 12 13 14 15 11 S 0.000000 12 H 1.378678 0.000000 13 H 2.424093 3.342081 0.000000 14 H 2.927020 3.438709 2.522792 0.000000 15 H 3.134178 2.919420 3.086300 1.782387 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699680 1.171548 -0.080043 2 6 0 -0.583281 -0.325934 -0.328783 3 6 0 0.483524 -0.946526 0.618103 4 6 0 1.882691 -0.454307 0.293234 5 8 0 2.583187 0.293385 0.987798 6 8 0 -1.293122 1.709671 0.864109 7 8 0 0.000900 1.891242 -1.030883 8 8 0 2.314337 -0.951751 -0.929699 9 1 0 -0.016000 2.856025 -0.831067 10 1 0 3.208172 -0.609418 -1.158961 11 16 0 -2.272378 -1.166943 -0.125151 12 1 0 -2.592373 -0.547071 1.064014 13 1 0 -0.300054 -0.501742 -1.367596 14 1 0 0.455174 -2.032821 0.489797 15 1 0 0.261195 -0.702943 1.660566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7920379 0.9518946 0.7595568 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0307392276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8057. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982572156 A.U. after 17 cycles Convg = 0.4959D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8057. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000163383 -0.000126954 0.000277267 2 6 0.000413394 -0.000196595 0.000198645 3 6 -0.000013918 0.000432292 0.000209422 4 6 0.000299244 -0.000139921 0.000063829 5 8 -0.000011519 -0.000034183 0.000067994 6 8 -0.000023644 0.000144816 0.000059165 7 8 0.000219582 0.000073644 -0.000105573 8 8 -0.000309605 0.000302335 -0.000132266 9 1 -0.000254960 -0.000177981 -0.000190777 10 1 0.000162171 -0.000062631 -0.000016812 11 16 -0.000236774 0.000124201 -0.000147993 12 1 0.000106084 -0.000034163 0.000076919 13 1 0.000009890 -0.000067385 -0.000195025 14 1 -0.000185765 -0.000102730 0.000115875 15 1 -0.000010796 -0.000134744 -0.000280669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432292 RMS 0.000181771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000349325 RMS 0.000150422 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 32 33 DE= 1.78D-04 DEPred=-1.75D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.58D+00 DXMaxT set to 7.79D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00052 0.00215 0.00565 0.00795 Eigenvalues --- 0.01520 0.02052 0.03111 0.03936 0.04636 Eigenvalues --- 0.05192 0.06168 0.06330 0.08501 0.09483 Eigenvalues --- 0.11311 0.13029 0.15366 0.15955 0.17709 Eigenvalues --- 0.18663 0.24406 0.24754 0.24980 0.25862 Eigenvalues --- 0.26759 0.28686 0.29299 0.29931 0.36187 Eigenvalues --- 0.37019 0.37192 0.40371 0.43774 0.51986 Eigenvalues --- 0.55423 0.58600 0.79686 0.80715 Eigenvalue 1 is 8.97D-06 Eigenvector: R13 D4 D5 D1 D2 1 0.60279 0.24313 0.23968 0.22681 0.22336 D6 D3 D23 R15 D21 1 0.22027 0.20395 0.19009 -0.18393 0.17868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-8.92835341D-06. Matrix for removal 2 Erem= -466.982648847643 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.22326 0.77674 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.86787014D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.11874508 RMS(Int)= 0.17126733 Iteration 2 RMS(Cart)= 0.08491887 RMS(Int)= 0.11524717 Iteration 3 RMS(Cart)= 0.07299987 RMS(Int)= 0.07316091 Iteration 4 RMS(Cart)= 0.03670220 RMS(Int)= 0.04347482 Iteration 5 RMS(Cart)= 0.03286235 RMS(Int)= 0.01618027 Iteration 6 RMS(Cart)= 0.01940327 RMS(Int)= 0.00057187 Iteration 7 RMS(Cart)= 0.00013564 RMS(Int)= 0.00056485 Iteration 8 RMS(Cart)= 0.00000017 RMS(Int)= 0.00056485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87702 -0.00021 -0.00549 -0.00359 -0.00975 2.86727 R2 2.33988 0.00001 0.00062 0.00100 0.00162 2.34150 R3 2.61361 0.00011 0.00152 0.00220 0.00340 2.61702 R4 2.93960 0.00004 -0.01581 -0.01137 -0.02775 2.91185 R5 3.58641 0.00016 0.01329 0.01411 0.02741 3.61381 R6 2.06167 -0.00008 -0.00057 -0.00032 -0.00093 2.06074 R7 2.86933 0.00004 -0.00189 -0.00202 -0.00433 2.86500 R8 2.06776 0.00011 0.00146 0.00229 0.00375 2.07151 R9 2.06620 0.00005 -0.00088 0.00143 0.00055 2.06675 R10 2.33911 -0.00002 -0.00104 -0.00166 -0.00270 2.33641 R11 2.62484 -0.00018 0.00249 0.00446 0.00661 2.63145 R12 1.86214 0.00011 0.00019 -0.00041 -0.00022 1.86192 R13 7.68919 0.00020 0.80131 0.47290 1.27524 8.96443 R14 1.85991 0.00002 -0.00016 0.00105 0.00023 1.86014 R15 5.08098 -0.00017 -0.04148 -0.07906 -0.12083 4.96015 R16 2.60532 0.00001 0.00071 0.00032 0.00103 2.60635 A1 2.20023 -0.00024 -0.00348 0.00186 -0.00137 2.19886 A2 1.93990 0.00013 0.00184 -0.00049 0.00005 1.93995 A3 2.14223 0.00011 0.00227 -0.00051 0.00201 2.14424 A4 1.92345 0.00028 0.01644 0.01374 0.02912 1.95256 A5 1.92868 -0.00013 -0.02861 -0.01915 -0.04719 1.88149 A6 1.91125 -0.00025 0.00329 -0.00231 0.00006 1.91131 A7 1.94794 -0.00015 0.00078 -0.00202 -0.00048 1.94746 A8 1.91481 0.00021 0.01815 0.01427 0.03230 1.94711 A9 1.83569 0.00002 -0.01191 -0.00523 -0.01754 1.81815 A10 1.95237 -0.00001 0.00836 0.01834 0.02430 1.97668 A11 1.88275 -0.00006 0.00509 -0.00064 0.00485 1.88760 A12 1.93054 -0.00014 0.00068 0.00276 0.00432 1.93486 A13 1.89717 0.00004 -0.00618 -0.00459 -0.00990 1.88727 A14 1.89563 0.00003 -0.00416 -0.00724 -0.01113 1.88450 A15 1.90466 0.00016 -0.00423 -0.00930 -0.01391 1.89075 A16 2.21086 0.00021 0.00089 0.00024 0.00125 2.21211 A17 1.93761 -0.00025 0.00165 0.00214 0.00336 1.94097 A18 2.13471 0.00004 -0.00254 -0.00230 -0.00473 2.12998 A19 1.94055 0.00027 -0.00118 0.00053 -0.00065 1.93990 A20 1.94201 -0.00035 0.00213 -0.00216 -0.00033 1.94167 A21 1.67084 -0.00030 0.00383 0.00193 0.00576 1.67660 D1 -1.35099 0.00006 0.35257 0.19572 0.54793 -0.80307 D2 0.81009 -0.00003 0.34492 0.18944 0.53426 1.34435 D3 2.82429 -0.00022 0.31671 0.17085 0.48777 -2.97112 D4 1.74776 0.00022 0.39077 0.21800 0.60793 2.35570 D5 -2.37434 0.00014 0.38313 0.21171 0.59426 -1.78008 D6 -0.36013 -0.00005 0.35491 0.19312 0.54778 0.18765 D7 -3.06507 -0.00035 -0.06402 -0.04992 -0.11369 3.10442 D8 0.03535 -0.00020 -0.02728 -0.02845 -0.05599 -0.02064 D9 -1.16719 0.00002 -0.06087 -0.06511 -0.12533 -1.29252 D10 3.03039 0.00003 -0.06161 -0.07000 -0.13108 2.89932 D11 0.94848 -0.00004 -0.05997 -0.05990 -0.11963 0.82885 D12 2.96612 0.00009 -0.03636 -0.04894 -0.08500 2.88112 D13 0.88051 0.00010 -0.03709 -0.05383 -0.09074 0.78976 D14 -1.20140 0.00003 -0.03546 -0.04373 -0.07930 -1.28070 D15 0.93858 0.00003 -0.03343 -0.05012 -0.08320 0.85538 D16 -1.14703 0.00003 -0.03416 -0.05501 -0.08894 -1.23598 D17 3.05424 -0.00004 -0.03253 -0.04491 -0.07750 2.97675 D18 -0.81986 -0.00024 -0.13829 -0.07870 -0.21684 -1.03670 D19 1.32704 -0.00007 -0.13696 -0.07617 -0.21321 1.11383 D20 -2.88090 0.00011 -0.12201 -0.06329 -0.18538 -3.06628 D21 1.93662 -0.00004 0.05259 0.10121 0.15374 2.09036 D22 -1.20054 0.00005 0.04826 0.08361 0.13251 -1.06803 D23 -2.26947 -0.00011 0.05997 0.10862 0.16818 -2.10128 D24 0.87656 -0.00001 0.05565 0.09102 0.14696 1.02351 D25 -0.19911 0.00012 0.04915 0.09074 0.14007 -0.05904 D26 2.94691 0.00021 0.04483 0.07314 0.11885 3.06576 D27 3.10640 -0.00017 0.00626 0.02241 0.02764 3.13403 D28 -0.03099 -0.00008 0.00216 0.00570 0.00755 -0.02344 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.950329 0.001800 NO RMS Displacement 0.290347 0.001200 NO Predicted change in Energy=-3.162278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860919 0.957570 -1.324573 2 6 0 -1.477315 1.586183 -0.088820 3 6 0 -0.407024 2.174971 0.850398 4 6 0 0.367651 1.117752 1.612436 5 8 0 1.587094 0.918690 1.568168 6 8 0 0.023981 1.459063 -2.032212 7 8 0 -1.432246 -0.274306 -1.596454 8 8 0 -0.474549 0.365482 2.427210 9 1 0 -1.055878 -0.667178 -2.417905 10 1 0 0.026798 -0.325618 2.917075 11 16 0 -2.716237 2.922531 -0.668746 12 1 0 -1.796520 3.684117 -1.358933 13 1 0 -2.098463 0.850287 0.422861 14 1 0 -0.910288 2.820809 1.579281 15 1 0 0.310717 2.781684 0.291044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517295 0.000000 3 C 2.533492 1.540884 0.000000 4 C 3.187643 2.552959 1.516093 0.000000 5 O 3.789754 3.547078 2.463726 1.236377 0.000000 6 O 1.239071 2.459029 3.001288 3.676692 3.962078 7 O 1.384865 2.395081 3.610695 3.933755 4.533706 8 O 3.817817 2.970868 2.401072 1.392504 2.300949 9 H 1.968042 3.268009 4.379569 4.632069 5.038756 10 H 4.519534 3.866877 3.272965 1.975242 2.408813 11 S 2.780897 1.912347 2.863408 4.239267 5.247650 12 H 2.882809 2.473137 3.014856 4.483179 5.259691 13 H 2.143957 1.090497 2.190557 2.751063 3.860019 14 H 3.450575 2.151367 1.096198 2.129467 3.139283 15 H 2.703765 2.184165 1.093677 2.125556 2.594404 6 7 8 9 10 6 O 0.000000 7 O 2.305439 0.000000 8 O 4.618539 4.185259 0.000000 9 H 2.415731 0.985283 4.987933 0.000000 10 H 5.261230 4.743773 0.984345 5.454435 0.000000 11 S 3.392576 3.567779 4.598762 4.324623 5.561728 12 H 2.952692 3.982238 5.205365 4.539134 6.138950 13 H 3.301933 2.405449 2.624796 3.385208 3.481464 14 H 3.971157 4.465139 2.633910 5.307047 3.545113 15 H 2.688692 3.992448 3.319319 4.593543 4.078232 11 12 13 14 15 11 S 0.000000 12 H 1.379221 0.000000 13 H 2.422281 3.361034 0.000000 14 H 2.885381 3.188073 2.575272 0.000000 15 H 3.178598 2.824404 3.090602 1.775369 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853239 1.112665 -0.021137 2 6 0 0.499133 -0.330255 0.286719 3 6 0 -0.665482 -0.834559 -0.587164 4 6 0 -2.012002 -0.276291 -0.170322 5 8 0 -2.774597 0.408995 -0.861307 6 8 0 0.992140 1.603209 -1.150460 7 8 0 1.031356 1.842609 1.142181 8 8 0 -2.330741 -0.649900 1.132709 9 1 0 1.294343 2.770932 0.942589 10 1 0 -3.201785 -0.282034 1.406372 11 16 0 2.074478 -1.385068 0.036266 12 1 0 2.257097 -1.061051 -1.291858 13 1 0 0.275990 -0.431750 1.349306 14 1 0 -0.707939 -1.926658 -0.502493 15 1 0 -0.503941 -0.577013 -1.637737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7188295 0.9136588 0.7553506 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.8269683975 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1581 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982817712 A.U. after 17 cycles Convg = 0.4110D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1581 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.002212291 -0.002783582 -0.001314075 2 6 0.000876024 0.000116871 -0.000719359 3 6 0.000136026 0.004396665 0.001423915 4 6 0.000051434 -0.001055972 0.001110109 5 8 0.000747249 -0.000200655 0.000135678 6 8 0.000578377 0.000167152 0.000283695 7 8 0.001482138 0.000431057 -0.000421099 8 8 -0.000676022 -0.000174687 -0.001241749 9 1 -0.000162190 0.000062581 -0.000027301 10 1 0.000268847 0.000232816 0.000133000 11 16 -0.001157484 0.000252601 0.000402637 12 1 0.000499578 -0.000220625 0.000131673 13 1 -0.000198078 0.000627860 0.000528967 14 1 -0.000024438 -0.001034985 0.000675804 15 1 -0.000209168 -0.000817097 -0.001101897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004396665 RMS 0.001067372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001855192 RMS 0.000633596 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -2.46D-04 DEPred=-3.16D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 1.96D+00 DXNew= 1.3108D+00 5.8886D+00 Trust test= 7.77D-01 RLast= 1.96D+00 DXMaxT set to 1.31D+00 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00081 0.00126 0.00450 0.00708 Eigenvalues --- 0.01314 0.01998 0.03073 0.03523 0.04658 Eigenvalues --- 0.05108 0.05812 0.06096 0.07733 0.09463 Eigenvalues --- 0.11115 0.13363 0.14024 0.16069 0.17533 Eigenvalues --- 0.18655 0.24416 0.24906 0.25082 0.25844 Eigenvalues --- 0.26668 0.28730 0.29304 0.29747 0.36024 Eigenvalues --- 0.37011 0.37213 0.40552 0.43594 0.49763 Eigenvalues --- 0.55368 0.56376 0.79731 0.80675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.67466579D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.34118 -0.20809 0.49155 -2.25846 2.63384 Iteration 1 RMS(Cart)= 0.05333957 RMS(Int)= 0.01270416 Iteration 2 RMS(Cart)= 0.01465133 RMS(Int)= 0.00039897 Iteration 3 RMS(Cart)= 0.00006145 RMS(Int)= 0.00039604 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86727 0.00181 0.00533 -0.00354 0.00144 2.86871 R2 2.34150 0.00032 -0.00092 0.00087 -0.00005 2.34146 R3 2.61702 -0.00096 -0.00029 -0.00152 -0.00193 2.61509 R4 2.91185 0.00178 0.01087 -0.00562 0.00573 2.91758 R5 3.61381 0.00028 -0.00807 0.00369 -0.00438 3.60943 R6 2.06074 -0.00015 0.00008 0.00014 0.00008 2.06082 R7 2.86500 0.00151 0.00286 -0.00171 0.00174 2.86674 R8 2.07151 -0.00015 -0.00217 0.00173 -0.00044 2.07107 R9 2.06675 -0.00003 0.00005 -0.00028 -0.00023 2.06652 R10 2.33641 0.00076 0.00146 -0.00072 0.00074 2.33715 R11 2.63145 -0.00040 -0.00240 0.00018 -0.00223 2.62922 R12 1.86192 -0.00007 0.00043 -0.00031 0.00012 1.86203 R13 8.96443 0.00023 -0.42889 0.12369 -0.30465 8.65979 R14 1.86014 -0.00011 -0.00010 -0.00014 -0.00058 1.85956 R15 4.96015 -0.00067 0.13963 -0.11064 0.02787 4.98801 R16 2.60635 0.00015 -0.00050 0.00054 0.00004 2.60639 A1 2.19886 -0.00129 -0.00443 0.00340 -0.00055 2.19831 A2 1.93995 0.00186 0.00567 -0.00444 0.00084 1.94079 A3 2.14424 -0.00056 -0.00141 0.00075 -0.00018 2.14407 A4 1.95256 0.00032 -0.00999 0.00694 -0.00377 1.94879 A5 1.88149 0.00056 0.01978 -0.01098 0.00933 1.89082 A6 1.91131 -0.00015 0.00006 -0.00250 -0.00260 1.90871 A7 1.94746 -0.00044 -0.00166 -0.00050 -0.00209 1.94537 A8 1.94711 0.00000 -0.00908 0.00450 -0.00375 1.94337 A9 1.81815 -0.00032 0.00253 0.00155 0.00373 1.82188 A10 1.97668 -0.00088 -0.01078 0.00674 -0.00326 1.97342 A11 1.88760 0.00041 -0.00264 0.00093 -0.00185 1.88574 A12 1.93486 -0.00044 -0.00324 0.00086 -0.00268 1.93218 A13 1.88727 -0.00013 0.00772 -0.00618 0.00162 1.88889 A14 1.88450 0.00052 0.00398 -0.00166 0.00190 1.88639 A15 1.89075 0.00058 0.00575 -0.00117 0.00473 1.89548 A16 2.21211 0.00034 0.00028 -0.00107 -0.00137 2.21073 A17 1.94097 -0.00028 -0.00037 -0.00066 0.00022 1.94119 A18 2.12998 -0.00005 0.00017 0.00162 0.00120 2.13118 A19 1.93990 0.00009 -0.00080 0.00190 0.00110 1.94100 A20 1.94167 -0.00051 -0.00457 0.00350 -0.00125 1.94042 A21 1.67660 -0.00140 -0.00627 0.00354 -0.00273 1.67388 D1 -0.80307 0.00021 -0.22359 0.10950 -0.11402 -0.91709 D2 1.34435 0.00026 -0.21860 0.10579 -0.11267 1.23167 D3 -2.97112 0.00010 -0.20514 0.10067 -0.10474 -3.07585 D4 2.35570 -0.00035 -0.25287 0.12832 -0.12479 2.23091 D5 -1.78008 -0.00031 -0.24788 0.12461 -0.12343 -1.90351 D6 0.18765 -0.00047 -0.23442 0.11949 -0.11550 0.07215 D7 3.10442 0.00013 0.03951 -0.02676 0.01282 3.11724 D8 -0.02064 -0.00040 0.01120 -0.00867 0.00246 -0.01818 D9 -1.29252 0.00036 0.05621 -0.02040 0.03648 -1.25604 D10 2.89932 0.00079 0.05501 -0.01749 0.03774 2.93705 D11 0.82885 0.00009 0.05150 -0.01714 0.03467 0.86352 D12 2.88112 -0.00027 0.03898 -0.01080 0.02861 2.90972 D13 0.78976 0.00016 0.03779 -0.00789 0.02986 0.81963 D14 -1.28070 -0.00055 0.03427 -0.00754 0.02680 -1.25390 D15 0.85538 0.00040 0.04253 -0.01527 0.02764 0.88302 D16 -1.23598 0.00083 0.04134 -0.01235 0.02890 -1.20708 D17 2.97675 0.00013 0.03782 -0.01200 0.02583 3.00258 D18 -1.03670 -0.00026 0.06804 -0.02831 0.03979 -0.99691 D19 1.11383 0.00024 0.06796 -0.02743 0.04009 1.15392 D20 -3.06628 -0.00018 0.05778 -0.02137 0.03677 -3.02951 D21 2.09036 -0.00009 -0.11871 0.09944 -0.01960 2.07076 D22 -1.06803 0.00024 -0.10813 0.09241 -0.01598 -1.08400 D23 -2.10128 -0.00021 -0.12355 0.10058 -0.02285 -2.12413 D24 1.02351 0.00012 -0.11297 0.09356 -0.01923 1.00429 D25 -0.05904 0.00068 -0.11032 0.09504 -0.01538 -0.07442 D26 3.06576 0.00101 -0.09974 0.08802 -0.01176 3.05400 D27 3.13403 -0.00005 -0.00459 -0.00500 -0.00999 3.12404 D28 -0.02344 0.00026 0.00541 -0.01166 -0.00659 -0.03003 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.190732 0.001800 NO RMS Displacement 0.061021 0.001200 NO Predicted change in Energy=-3.014532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877003 0.973262 -1.319946 2 6 0 -1.494472 1.615798 -0.090975 3 6 0 -0.416567 2.181315 0.858759 4 6 0 0.358969 1.100738 1.588294 5 8 0 1.575199 0.888167 1.516236 6 8 0 -0.055370 1.501776 -2.082066 7 8 0 -1.355901 -0.311540 -1.506951 8 8 0 -0.477269 0.342892 2.402021 9 1 0 -0.972036 -0.720704 -2.316974 10 1 0 0.023653 -0.367893 2.862664 11 16 0 -2.702019 2.978561 -0.667964 12 1 0 -1.772367 3.694183 -1.393185 13 1 0 -2.129081 0.888731 0.416885 14 1 0 -0.917203 2.807635 1.605904 15 1 0 0.298267 2.799115 0.308127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518055 0.000000 3 C 2.533407 1.543918 0.000000 4 C 3.162552 2.553522 1.517012 0.000000 5 O 3.750262 3.540544 2.464070 1.236768 0.000000 6 O 1.239046 2.459361 3.039850 3.715380 3.997881 7 O 1.383845 2.395583 3.562759 3.809966 4.378390 8 O 3.796076 2.978258 2.401072 1.391322 2.300992 9 H 1.967896 3.269136 4.337688 4.510027 4.875487 10 H 4.483759 3.868297 3.272292 1.973153 2.407872 11 S 2.788725 1.910028 2.861778 4.241057 5.237850 12 H 2.865389 2.468331 3.032856 4.489741 5.248300 13 H 2.142761 1.090540 2.190600 2.758176 3.863970 14 H 3.453569 2.152467 1.095965 2.131296 3.147137 15 H 2.713968 2.184819 1.093554 2.127675 2.596499 6 7 8 9 10 6 O 0.000000 7 O 2.304398 0.000000 8 O 4.650597 4.059598 0.000000 9 H 2.415549 0.985345 4.862607 0.000000 10 H 5.286989 4.582562 0.984038 5.286257 0.000000 11 S 3.344447 3.652491 4.617474 4.404161 5.576143 12 H 2.868673 4.028921 5.226091 4.580954 6.151293 13 H 3.304672 2.395746 2.639543 3.376835 3.492163 14 H 4.006139 4.428495 2.627223 5.276472 3.542405 15 H 2.742475 3.963199 3.319470 4.570990 4.078114 11 12 13 14 15 11 S 0.000000 12 H 1.379244 0.000000 13 H 2.423333 3.357701 0.000000 14 H 2.895731 3.242192 2.562149 0.000000 15 H 3.160169 2.825444 3.090859 1.778108 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818717 1.125719 -0.019023 2 6 0 0.517926 -0.327043 0.302688 3 6 0 -0.626937 -0.879454 -0.573561 4 6 0 -1.986675 -0.323637 -0.194741 5 8 0 -2.738177 0.344403 -0.914853 6 8 0 1.054460 1.587924 -1.144201 7 8 0 0.808113 1.904170 1.125061 8 8 0 -2.328466 -0.673021 1.107905 9 1 0 1.025118 2.843071 0.919442 10 1 0 -3.203415 -0.298797 1.358404 11 16 0 2.122556 -1.337658 0.074595 12 1 0 2.329818 -0.979825 -1.241198 13 1 0 0.286574 -0.421860 1.364178 14 1 0 -0.654800 -1.967972 -0.449094 15 1 0 -0.449821 -0.653399 -1.628734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7177186 0.9212180 0.7593893 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.4870303654 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8012. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982819560 A.U. after 14 cycles Convg = 0.5740D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8012. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.001564464 -0.001958885 -0.000973340 2 6 0.000628239 0.000005552 -0.000198476 3 6 -0.000074587 0.003283841 0.001061910 4 6 0.000090275 -0.000431229 0.000518281 5 8 0.000533670 -0.000341873 0.000093939 6 8 0.000484243 0.000216503 0.000336966 7 8 0.000837304 0.000044377 -0.000696628 8 8 -0.000751738 -0.000078879 -0.001173091 9 1 -0.000010399 0.000022549 -0.000038103 10 1 0.000296755 -0.000019994 0.000447139 11 16 -0.000759161 0.000036771 0.000205020 12 1 0.000310838 -0.000162803 0.000120896 13 1 0.000009276 0.000653244 0.000625408 14 1 0.000067661 -0.000746163 0.000434652 15 1 -0.000097912 -0.000523012 -0.000764572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283841 RMS 0.000781322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001788122 RMS 0.000508801 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 34 35 DE= -1.85D-06 DEPred=-3.01D-05 R= 6.13D-02 Trust test= 6.13D-02 RLast= 4.36D-01 DXMaxT set to 6.55D-01 ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- -0.53508 0.00001 0.00053 0.00151 0.00616 Eigenvalues --- 0.01198 0.01500 0.02105 0.03311 0.04330 Eigenvalues --- 0.04755 0.05246 0.06191 0.06923 0.07754 Eigenvalues --- 0.10536 0.11021 0.14035 0.15375 0.16233 Eigenvalues --- 0.17948 0.18773 0.24653 0.25009 0.25327 Eigenvalues --- 0.25832 0.27054 0.28731 0.29060 0.30982 Eigenvalues --- 0.36403 0.37026 0.37228 0.40917 0.44210 Eigenvalues --- 0.55424 0.55701 0.79376 0.80052 Eigenvalue 2 is 1.31D-05 Eigenvector: R15 D23 D21 D24 D22 1 0.38765 -0.33765 -0.33669 -0.30703 -0.30607 D25 D26 D5 D4 D6 1 -0.30127 -0.27065 -0.20910 -0.20774 -0.19983 Use linear search instead of GDIIS. RFO step: Lambda=-5.35113236D-01 EMin=-5.35080446D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.51D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.62D-04. Quartic linear search produced a step of -0.49128. Iteration 1 RMS(Cart)= 0.12042959 RMS(Int)= 0.01037114 Iteration 2 RMS(Cart)= 0.01814031 RMS(Int)= 0.00156090 Iteration 3 RMS(Cart)= 0.00029599 RMS(Int)= 0.00154751 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00154751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86871 0.00150 -0.00071 0.21266 0.21344 3.08215 R2 2.34146 0.00020 0.00002 0.03177 0.03179 2.37325 R3 2.61509 -0.00031 0.00095 -0.04180 -0.04014 2.57495 R4 2.91758 0.00126 -0.00282 0.13640 0.13430 3.05188 R5 3.60943 0.00009 0.00215 0.09738 0.09954 3.70897 R6 2.06082 -0.00025 -0.00004 -0.02742 -0.02726 2.03356 R7 2.86674 0.00112 -0.00085 0.15787 0.15722 3.02396 R8 2.07107 -0.00016 0.00022 -0.06264 -0.06242 2.00865 R9 2.06652 0.00003 0.00011 -0.01134 -0.01122 2.05530 R10 2.33715 0.00058 -0.00036 0.03626 0.03589 2.37305 R11 2.62922 -0.00007 0.00110 0.00445 0.00620 2.63542 R12 1.86203 0.00001 -0.00006 -0.00812 -0.00818 1.85385 R13 8.65979 0.00032 0.14967 0.04862 0.19602 8.85580 R14 1.85956 0.00018 0.00029 0.00959 0.01111 1.87067 R15 4.98801 -0.00081 -0.01369 0.01727 0.00488 4.99289 R16 2.60639 0.00007 -0.00002 0.01346 0.01344 2.61983 A1 2.19831 -0.00131 0.00027 -0.19521 -0.19790 2.00041 A2 1.94079 0.00179 -0.00041 0.26194 0.26179 2.20258 A3 2.14407 -0.00048 0.00009 -0.06599 -0.06923 2.07484 A4 1.94879 -0.00005 0.00185 0.00669 0.01128 1.96007 A5 1.89082 0.00033 -0.00458 0.06588 0.05976 1.95057 A6 1.90871 0.00011 0.00128 0.01450 0.01657 1.92527 A7 1.94537 -0.00008 0.00103 -0.03037 -0.03156 1.91381 A8 1.94337 0.00006 0.00184 -0.00982 -0.00992 1.93345 A9 1.82188 -0.00038 -0.00183 -0.04753 -0.04964 1.77225 A10 1.97342 -0.00090 0.00160 -0.09506 -0.09053 1.88289 A11 1.88574 0.00043 0.00091 0.04227 0.04245 1.92819 A12 1.93218 -0.00023 0.00132 -0.01470 -0.01638 1.91580 A13 1.88889 -0.00001 -0.00079 0.01056 0.00835 1.89724 A14 1.88639 0.00040 -0.00093 0.01542 0.01177 1.89817 A15 1.89548 0.00035 -0.00232 0.04715 0.04481 1.94030 A16 2.21073 0.00038 0.00067 0.01614 0.01692 2.22765 A17 1.94119 -0.00013 -0.00011 0.03425 0.03319 1.97438 A18 2.13118 -0.00025 -0.00059 -0.04987 -0.05037 2.08081 A19 1.94100 -0.00002 -0.00054 -0.02099 -0.02153 1.91946 A20 1.94042 -0.00018 0.00062 -0.04574 -0.04420 1.89622 A21 1.67388 -0.00094 0.00134 -0.14823 -0.14689 1.52699 D1 -0.91709 0.00023 0.05602 0.05729 0.11244 -0.80465 D2 1.23167 0.00032 0.05535 0.06890 0.12300 1.35468 D3 -3.07585 0.00010 0.05145 0.05492 0.10519 -2.97067 D4 2.23091 -0.00025 0.06130 -0.07082 -0.00700 2.22391 D5 -1.90351 -0.00016 0.06064 -0.05921 0.00357 -1.89994 D6 0.07215 -0.00037 0.05674 -0.07319 -0.01424 0.05790 D7 3.11724 0.00019 -0.00630 0.09224 0.08884 -3.07711 D8 -0.01818 -0.00026 -0.00121 -0.03059 -0.03470 -0.05288 D9 -1.25604 0.00023 -0.01792 0.06474 0.04324 -1.21280 D10 2.93705 0.00050 -0.01854 0.08174 0.06170 2.99875 D11 0.86352 -0.00005 -0.01703 0.00712 -0.01058 0.85294 D12 2.90972 -0.00010 -0.01405 -0.00320 -0.01904 2.89068 D13 0.81963 0.00017 -0.01467 0.01380 -0.00058 0.81905 D14 -1.25390 -0.00038 -0.01316 -0.06082 -0.07286 -1.32676 D15 0.88302 0.00039 -0.01358 0.08122 0.06565 0.94867 D16 -1.20708 0.00066 -0.01420 0.09822 0.08411 -1.12297 D17 3.00258 0.00010 -0.01269 0.02359 0.01183 3.01441 D18 -0.99691 -0.00007 -0.01955 -0.01743 -0.03776 -1.03467 D19 1.15392 0.00004 -0.01970 0.01640 -0.00341 1.15051 D20 -3.02951 -0.00016 -0.01807 -0.04013 -0.05729 -3.08680 D21 2.07076 -0.00015 0.00963 -0.00673 0.00304 2.07380 D22 -1.08400 0.00013 0.00785 0.03804 0.04500 -1.03900 D23 -2.12413 -0.00017 0.01123 -0.00572 0.00605 -2.11808 D24 1.00429 0.00011 0.00945 0.03905 0.04801 1.05230 D25 -0.07442 0.00045 0.00756 0.06408 0.07122 -0.00320 D26 3.05400 0.00073 0.00578 0.10884 0.11318 -3.11600 D27 3.12404 -0.00002 0.00491 -0.00167 0.00620 3.13024 D28 -0.03003 0.00025 0.00324 0.04126 0.04479 0.01477 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.417338 0.001800 NO RMS Displacement 0.130942 0.001200 NO Predicted change in Energy=-9.865522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978676 0.837918 -1.325934 2 6 0 -1.572567 1.662717 -0.050330 3 6 0 -0.404582 2.298749 0.865886 4 6 0 0.351667 1.096285 1.602664 5 8 0 1.561558 0.775292 1.502343 6 8 0 -0.069913 1.432844 -1.956349 7 8 0 -1.287839 -0.443746 -1.670098 8 8 0 -0.490365 0.333277 2.411194 9 1 0 -0.751190 -0.722051 -2.442724 10 1 0 0.040205 -0.393493 2.823794 11 16 0 -2.814310 3.075286 -0.611503 12 1 0 -1.770171 3.617454 -1.344857 13 1 0 -2.216345 1.030639 0.536228 14 1 0 -0.819213 2.943017 1.602655 15 1 0 0.308541 2.827849 0.237859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.631002 0.000000 3 C 2.695865 1.614985 0.000000 4 C 3.226957 2.599213 1.600211 0.000000 5 O 3.802087 3.608470 2.567432 1.255762 0.000000 6 O 1.255871 2.437975 2.970994 3.599663 3.880286 7 O 1.362605 2.672435 3.838312 3.971228 4.435031 8 O 3.802530 2.999612 2.501683 1.394604 2.287307 9 H 1.931960 3.476395 4.493581 4.570317 4.811901 10 H 4.446880 3.884536 3.358484 1.951309 2.329551 11 S 2.980903 1.962701 2.931292 4.340782 5.376480 12 H 2.890094 2.352838 2.913966 4.421128 5.223490 13 H 2.244240 1.076114 2.235902 2.781416 3.907829 14 H 3.610195 2.222401 1.062934 2.186636 3.221360 15 H 2.839402 2.231402 1.087616 2.205190 2.716976 6 7 8 9 10 6 O 0.000000 7 O 2.255410 0.000000 8 O 4.523412 4.230446 0.000000 9 H 2.311768 0.981018 4.974159 0.000000 10 H 5.118340 4.686288 0.989918 5.335773 0.000000 11 S 3.469574 3.979237 4.696385 4.693570 5.655259 12 H 2.835017 4.102655 5.150888 4.590745 6.061585 13 H 3.313892 2.811372 2.642124 3.754032 3.514702 14 H 3.938093 4.732937 2.751839 5.459161 3.655418 15 H 2.627511 4.109996 3.403605 4.572783 4.139578 11 12 13 14 15 11 S 0.000000 12 H 1.386356 0.000000 13 H 2.419800 3.229422 0.000000 14 H 2.983354 3.169703 2.597389 0.000000 15 H 3.245742 2.729379 3.113524 1.774193 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755112 1.245143 -0.047362 2 6 0 -0.570940 -0.352819 -0.317108 3 6 0 0.552998 -1.010156 0.638322 4 6 0 1.979545 -0.453709 0.173556 5 8 0 2.795698 0.222014 0.847523 6 8 0 -0.830655 1.565772 1.164538 7 8 0 -0.707007 2.230691 -0.987082 8 8 0 2.280905 -0.759530 -1.153310 9 1 0 -0.789138 3.108438 -0.556720 10 1 0 3.167339 -0.377381 -1.372706 11 16 0 -2.263297 -1.325284 -0.111109 12 1 0 -2.303568 -0.856426 1.192936 13 1 0 -0.343866 -0.532950 -1.353454 14 1 0 0.551581 -2.068564 0.540351 15 1 0 0.379935 -0.710906 1.669538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5748230 0.9112556 0.7170459 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 420.5896159606 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1587 LenP2D= 7940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.955590003 A.U. after 17 cycles Convg = 0.4077D-08 -V/T = 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1587 LenP2D= 7940. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.029672757 0.050720179 0.017621750 2 6 0.002574271 -0.012265815 -0.008638972 3 6 0.004644685 -0.061116823 -0.019605232 4 6 0.012458557 0.009925367 -0.011676230 5 8 -0.021835400 0.012803274 -0.002102079 6 8 -0.007599691 -0.002167992 -0.002840657 7 8 -0.022864710 -0.002109469 0.019565676 8 8 -0.000194883 0.005235545 -0.002930159 9 1 0.002432828 0.000188619 -0.002993798 10 1 -0.003631041 0.002007778 -0.000665961 11 16 0.024016803 -0.012460511 -0.004648304 12 1 -0.007528640 0.006761623 -0.002354512 13 1 -0.003060599 -0.009163841 0.008319627 14 1 -0.012574854 0.011762467 0.013970190 15 1 0.003489917 -0.000120400 -0.001021339 ------------------------------------------------------------------- Cartesian Forces: Max 0.061116823 RMS 0.016158865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044605777 RMS 0.012558590 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 34 36 35 ITU= 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96584. Iteration 1 RMS(Cart)= 0.11215343 RMS(Int)= 0.00911092 Iteration 2 RMS(Cart)= 0.01798207 RMS(Int)= 0.00016285 Iteration 3 RMS(Cart)= 0.00023594 RMS(Int)= 0.00005184 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08215 -0.04461 -0.20615 0.00000 -0.20620 2.87594 R2 2.37325 -0.00510 -0.03071 0.00000 -0.03071 2.34254 R3 2.57495 0.00367 0.03877 0.00000 0.03875 2.61370 R4 3.05188 -0.03053 -0.12971 0.00000 -0.12973 2.92215 R5 3.70897 -0.01253 -0.09614 0.00000 -0.09614 3.61283 R6 2.03356 0.01171 0.02633 0.00000 0.02632 2.05988 R7 3.02396 -0.03402 -0.15185 0.00000 -0.15186 2.87210 R8 2.00865 0.02172 0.06029 0.00000 0.06029 2.06894 R9 2.05530 0.00282 0.01084 0.00000 0.01084 2.06613 R10 2.37305 -0.02414 -0.03467 0.00000 -0.03467 2.33838 R11 2.63542 -0.00201 -0.00599 0.00000 -0.00601 2.62941 R12 1.85385 0.00363 0.00790 0.00000 0.00790 1.86175 R13 8.85580 -0.00445 -0.18932 0.00000 -0.18924 8.66657 R14 1.87067 -0.00128 -0.01073 0.00000 -0.01078 1.85989 R15 4.99289 -0.00025 -0.00471 0.00000 -0.00476 4.98813 R16 2.61983 -0.00178 -0.01298 0.00000 -0.01298 2.60685 A1 2.00041 0.02369 0.19114 0.00000 0.19125 2.19166 A2 2.20258 -0.04040 -0.25285 0.00000 -0.25287 1.94971 A3 2.07484 0.01720 0.06686 0.00000 0.06697 2.14181 A4 1.96007 -0.00123 -0.01089 0.00000 -0.01098 1.94909 A5 1.95057 -0.00951 -0.05771 0.00000 -0.05767 1.89290 A6 1.92527 0.00432 -0.01600 0.00000 -0.01603 1.90925 A7 1.91381 0.00369 0.03049 0.00000 0.03056 1.94437 A8 1.93345 -0.00059 0.00958 0.00000 0.00965 1.94309 A9 1.77225 0.00375 0.04794 0.00000 0.04795 1.82020 A10 1.88289 0.02208 0.08744 0.00000 0.08734 1.97023 A11 1.92819 -0.00819 -0.04100 0.00000 -0.04098 1.88721 A12 1.91580 -0.00474 0.01582 0.00000 0.01592 1.93172 A13 1.89724 -0.00646 -0.00806 0.00000 -0.00802 1.88921 A14 1.89817 -0.00641 -0.01137 0.00000 -0.01128 1.88689 A15 1.94030 0.00431 -0.04328 0.00000 -0.04328 1.89701 A16 2.22765 -0.00528 -0.01634 0.00000 -0.01634 2.21131 A17 1.97438 -0.00777 -0.03206 0.00000 -0.03203 1.94235 A18 2.08081 0.01316 0.04865 0.00000 0.04865 2.12946 A19 1.91946 -0.00239 0.02080 0.00000 0.02080 1.94026 A20 1.89622 0.00554 0.04269 0.00000 0.04266 1.93888 A21 1.52699 0.02681 0.14187 0.00000 0.14187 1.66886 D1 -0.80465 -0.00096 -0.10860 0.00000 -0.10857 -0.91323 D2 1.35468 -0.00424 -0.11880 0.00000 -0.11877 1.23591 D3 -2.97067 -0.00252 -0.10160 0.00000 -0.10156 -3.07223 D4 2.22391 0.00585 0.00676 0.00000 0.00667 2.23058 D5 -1.89994 0.00257 -0.00345 0.00000 -0.00353 -1.90346 D6 0.05790 0.00429 0.01376 0.00000 0.01367 0.07158 D7 -3.07711 -0.00377 -0.08580 0.00000 -0.08590 3.12018 D8 -0.05288 0.00346 0.03352 0.00000 0.03361 -0.01927 D9 -1.21280 -0.00685 -0.04176 0.00000 -0.04165 -1.25445 D10 2.99875 -0.00764 -0.05959 0.00000 -0.05954 2.93921 D11 0.85294 -0.00436 0.01022 0.00000 0.01024 0.86318 D12 2.89068 0.00362 0.01839 0.00000 0.01844 2.90913 D13 0.81905 0.00284 0.00056 0.00000 0.00055 0.81960 D14 -1.32676 0.00612 0.07037 0.00000 0.07034 -1.25643 D15 0.94867 -0.00256 -0.06341 0.00000 -0.06335 0.88532 D16 -1.12297 -0.00334 -0.08124 0.00000 -0.08124 -1.20421 D17 3.01441 -0.00006 -0.01142 0.00000 -0.01145 3.00295 D18 -1.03467 0.00302 0.03647 0.00000 0.03649 -0.99818 D19 1.15051 -0.00267 0.00329 0.00000 0.00330 1.15381 D20 -3.08680 0.00008 0.05533 0.00000 0.05531 -3.03149 D21 2.07380 0.00238 -0.00294 0.00000 -0.00294 2.07086 D22 -1.03900 -0.00237 -0.04346 0.00000 -0.04343 -1.08243 D23 -2.11808 0.00161 -0.00584 0.00000 -0.00586 -2.12395 D24 1.05230 -0.00315 -0.04637 0.00000 -0.04635 1.00594 D25 -0.00320 -0.00090 -0.06879 0.00000 -0.06878 -0.07198 D26 -3.11600 -0.00566 -0.10931 0.00000 -0.10927 3.05791 D27 3.13024 0.00513 -0.00599 0.00000 -0.00609 3.12415 D28 0.01477 0.00111 -0.04326 0.00000 -0.04328 -0.02851 Item Value Threshold Converged? Maximum Force 0.044606 0.000450 NO RMS Force 0.012559 0.000300 NO Maximum Displacement 0.402721 0.001800 NO RMS Displacement 0.126376 0.001200 NO Predicted change in Energy=-1.944903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880482 0.968838 -1.320202 2 6 0 -1.497324 1.617550 -0.089426 3 6 0 -0.416282 2.185432 0.859261 4 6 0 0.358770 1.100591 1.588891 5 8 0 1.574924 0.884223 1.515713 6 8 0 -0.055795 1.499640 -2.078358 7 8 0 -1.353752 -0.316461 -1.512588 8 8 0 -0.477567 0.342525 2.402482 9 1 0 -0.964301 -0.721586 -2.321795 10 1 0 0.024426 -0.368945 2.861270 11 16 0 -2.706077 2.981941 -0.665999 12 1 0 -1.772143 3.691890 -1.391757 13 1 0 -2.132454 0.893700 0.421306 14 1 0 -0.913850 2.812496 1.606177 15 1 0 0.298709 2.800203 0.305853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521885 0.000000 3 C 2.538827 1.546334 0.000000 4 C 3.164795 2.555207 1.519850 0.000000 5 O 3.752145 3.543014 2.467585 1.237417 0.000000 6 O 1.239621 2.459220 3.038070 3.712118 3.994413 7 O 1.383110 2.405494 3.572672 3.815749 4.380570 8 O 3.796444 2.979127 2.404494 1.391422 2.300547 9 H 1.966659 3.277063 4.343984 4.512684 4.873680 10 H 4.482548 3.868913 3.275226 1.972377 2.405202 11 S 2.795240 1.911827 2.864264 4.244678 5.242829 12 H 2.866216 2.464646 3.029003 4.487748 5.247784 13 H 2.146143 1.090043 2.192173 2.759032 3.865549 14 H 3.458885 2.154857 1.094837 2.133186 3.149669 15 H 2.718169 2.186470 1.093351 2.130370 2.600667 6 7 8 9 10 6 O 0.000000 7 O 2.302828 0.000000 8 O 4.647014 4.065677 0.000000 9 H 2.412155 0.985197 4.867035 0.000000 10 H 5.281854 4.586149 0.984212 5.288299 0.000000 11 S 3.349026 3.664008 4.620427 4.414924 5.579042 12 H 2.867618 4.031939 5.224024 4.582177 6.148681 13 H 3.305752 2.410563 2.639603 3.390919 3.492826 14 H 4.004454 4.439661 2.631578 5.284056 3.546433 15 H 2.738905 3.968747 3.322445 4.571950 4.080305 11 12 13 14 15 11 S 0.000000 12 H 1.379487 0.000000 13 H 2.423226 3.353638 0.000000 14 H 2.898892 3.240002 2.563337 0.000000 15 H 3.163267 2.822306 3.091704 1.778002 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817008 1.129447 -0.017172 2 6 0 0.519574 -0.328282 0.303281 3 6 0 -0.624888 -0.884211 -0.575525 4 6 0 -1.986777 -0.327759 -0.193998 5 8 0 -2.740286 0.340671 -0.912765 6 8 0 1.047488 1.587164 -1.145903 7 8 0 0.805662 1.915994 1.120461 8 8 0 -2.327300 -0.675177 1.109612 9 1 0 1.018176 2.853934 0.906638 10 1 0 -3.202416 -0.300127 1.358977 11 16 0 2.127053 -1.338023 0.076306 12 1 0 2.328994 -0.976468 -1.239552 13 1 0 0.288147 -0.425731 1.364007 14 1 0 -0.652021 -1.971685 -0.451704 15 1 0 -0.447736 -0.655947 -1.630006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7121680 0.9207830 0.7578162 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.1767796886 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8008. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982858198 A.U. after 17 cycles Convg = 0.4052D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8008. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000698062 -0.000077414 -0.000067838 2 6 0.000936922 -0.000739455 -0.000980624 3 6 0.000184181 0.000890173 0.000389998 4 6 0.000431421 0.000130331 -0.000012881 5 8 -0.000340695 0.000068108 -0.000011378 6 8 0.000122504 0.000107664 0.000334891 7 8 0.000076826 0.000431598 0.000327891 8 8 -0.000747560 0.000140508 -0.001272494 9 1 0.000042111 0.000043547 -0.000128117 10 1 0.000175438 0.000037371 0.000413663 11 16 0.000249416 -0.000424425 0.000046141 12 1 0.000003628 0.000034248 0.000058814 13 1 -0.000086747 0.000251748 0.000851374 14 1 -0.000367256 -0.000391755 0.000812223 15 1 0.000017872 -0.000502248 -0.000761663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272494 RMS 0.000468376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000808184 RMS 0.000267779 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 34 35 37 ITU= 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00051 0.00006 0.00124 0.00608 0.01100 Eigenvalues --- 0.01408 0.02155 0.03169 0.03864 0.04576 Eigenvalues --- 0.05168 0.05320 0.06261 0.07575 0.09707 Eigenvalues --- 0.10740 0.13767 0.14817 0.15652 0.17617 Eigenvalues --- 0.18605 0.21179 0.24550 0.25110 0.25306 Eigenvalues --- 0.26314 0.27816 0.28728 0.29770 0.32037 Eigenvalues --- 0.36443 0.37053 0.37445 0.41377 0.44031 Eigenvalues --- 0.55402 0.55676 0.79447 0.80318 RFO step: Lambda=-8.73810876D-04 EMin=-5.14806140D-04 Quartic linear search produced a step of -0.01521. Iteration 1 RMS(Cart)= 0.13357415 RMS(Int)= 0.04312184 Iteration 2 RMS(Cart)= 0.05334189 RMS(Int)= 0.00378765 Iteration 3 RMS(Cart)= 0.00254746 RMS(Int)= 0.00297343 Iteration 4 RMS(Cart)= 0.00001215 RMS(Int)= 0.00297342 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00297342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87594 -0.00081 -0.00011 -0.00508 -0.00268 2.87327 R2 2.34254 -0.00008 -0.00002 0.00339 0.00338 2.34592 R3 2.61370 -0.00051 0.00002 -0.01011 -0.00862 2.60508 R4 2.92215 -0.00002 -0.00007 -0.01078 -0.01422 2.90793 R5 3.61283 -0.00047 -0.00005 0.00867 0.00862 3.62145 R6 2.05988 0.00019 0.00001 -0.00034 0.00076 2.06064 R7 2.87210 -0.00037 -0.00008 -0.00387 -0.00885 2.86325 R8 2.06894 0.00049 0.00003 0.00759 0.00762 2.07656 R9 2.06613 0.00012 0.00001 -0.00120 -0.00120 2.06494 R10 2.33838 -0.00035 -0.00002 -0.00097 -0.00099 2.33739 R11 2.62941 -0.00014 0.00000 -0.00403 -0.00368 2.62572 R12 1.86175 0.00010 0.00000 0.00038 0.00038 1.86213 R13 8.66657 0.00004 -0.00010 -0.07408 -0.07842 8.58814 R14 1.85989 0.00023 -0.00001 0.00016 0.00308 1.86297 R15 4.98813 -0.00072 0.00000 -0.37561 -0.36683 4.62130 R16 2.60685 0.00000 -0.00001 0.00326 0.00325 2.61011 A1 2.19166 -0.00031 0.00010 -0.00752 -0.00949 2.18217 A2 1.94971 0.00000 -0.00014 0.00745 0.01070 1.96041 A3 2.14181 0.00031 0.00003 -0.00001 -0.00211 2.13970 A4 1.94909 0.00001 0.00000 0.02488 0.02986 1.97895 A5 1.89290 -0.00010 -0.00003 -0.02258 -0.02621 1.86670 A6 1.90925 0.00027 -0.00001 -0.00396 -0.00273 1.90651 A7 1.94437 0.00000 0.00002 -0.00886 -0.00934 1.93503 A8 1.94309 0.00001 0.00000 0.00971 0.00386 1.94695 A9 1.82020 -0.00019 0.00003 -0.00200 0.00127 1.82147 A10 1.97023 0.00010 0.00005 0.01145 0.00437 1.97461 A11 1.88721 0.00009 -0.00002 -0.00355 -0.00197 1.88525 A12 1.93172 -0.00048 0.00001 -0.00223 -0.00015 1.93157 A13 1.88921 -0.00030 0.00000 -0.02152 -0.02175 1.86746 A14 1.88689 0.00010 -0.00001 0.00366 0.00816 1.89505 A15 1.89701 0.00050 -0.00002 0.01195 0.01106 1.90808 A16 2.21131 0.00017 -0.00001 0.00156 0.00593 2.21724 A17 1.94235 -0.00041 -0.00002 -0.00687 -0.01583 1.92652 A18 2.12946 0.00023 0.00003 0.00517 0.00964 2.13910 A19 1.94026 -0.00014 0.00001 0.00424 0.00425 1.94451 A20 1.93888 0.00004 0.00002 -0.00138 -0.00207 1.93682 A21 1.66886 0.00001 0.00008 -0.00357 -0.00349 1.66537 D1 -0.91323 0.00021 -0.00006 0.19519 0.19477 -0.71846 D2 1.23591 0.00014 -0.00006 0.18476 0.18398 1.41989 D3 -3.07223 0.00000 -0.00006 0.16850 0.17064 -2.90159 D4 2.23058 0.00008 0.00000 0.23587 0.23747 2.46805 D5 -1.90346 0.00002 0.00000 0.22543 0.22669 -1.67678 D6 0.07158 -0.00013 0.00001 0.20917 0.21335 0.28492 D7 3.12018 0.00001 -0.00004 -0.09017 -0.09127 3.02891 D8 -0.01927 -0.00011 0.00002 -0.05083 -0.04975 -0.06902 D9 -1.25445 -0.00011 -0.00002 0.00234 -0.00266 -1.25711 D10 2.93921 0.00014 -0.00003 0.02453 0.02308 2.96229 D11 0.86318 -0.00025 0.00001 0.01346 0.01089 0.87408 D12 2.90913 0.00002 0.00001 0.02013 0.01693 2.92606 D13 0.81960 0.00027 0.00000 0.04232 0.04267 0.86227 D14 -1.25643 -0.00012 0.00004 0.03124 0.03048 -1.22595 D15 0.88532 0.00026 -0.00003 0.02207 0.01879 0.90411 D16 -1.20421 0.00050 -0.00004 0.04427 0.04453 -1.15968 D17 3.00295 0.00011 -0.00001 0.03319 0.03234 3.03529 D18 -0.99818 0.00002 0.00002 -0.05541 -0.05603 -1.05421 D19 1.15381 -0.00004 0.00000 -0.04544 -0.04247 1.11134 D20 -3.03149 -0.00015 0.00003 -0.03968 -0.04198 -3.07347 D21 2.07086 -0.00006 0.00000 0.32649 0.32838 2.39925 D22 -1.08243 -0.00003 -0.00002 0.31270 0.31320 -0.76923 D23 -2.12395 -0.00008 0.00000 0.31465 0.31411 -1.80983 D24 1.00594 -0.00005 -0.00003 0.30087 0.29894 1.30488 D25 -0.07198 0.00040 -0.00004 0.31914 0.31974 0.24777 D26 3.05791 0.00044 -0.00006 0.30535 0.30457 -2.92070 D27 3.12415 0.00028 0.00000 0.01047 0.01377 3.13792 D28 -0.02851 0.00031 -0.00002 -0.00259 -0.00062 -0.02913 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.628951 0.001800 NO RMS Displacement 0.174308 0.001200 NO Predicted change in Energy=-7.888588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869925 0.892269 -1.267520 2 6 0 -1.463001 1.589401 -0.053399 3 6 0 -0.403307 2.220478 0.866780 4 6 0 0.394386 1.195318 1.646818 5 8 0 1.614716 1.197210 1.848540 6 8 0 0.072407 1.326669 -1.948988 7 8 0 -1.535457 -0.274228 -1.578561 8 8 0 -0.447738 0.219155 2.165053 9 1 0 -1.207878 -0.660933 -2.423642 10 1 0 0.063097 -0.454715 2.671837 11 16 0 -2.676306 2.919549 -0.710010 12 1 0 -1.723891 3.627205 -1.417021 13 1 0 -2.098011 0.888177 0.488926 14 1 0 -0.923256 2.850161 1.602081 15 1 0 0.290965 2.836322 0.289935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520467 0.000000 3 C 2.556777 1.538811 0.000000 4 C 3.191189 2.548710 1.515166 0.000000 5 O 3.997031 3.639166 2.466444 1.236892 0.000000 6 O 1.241407 2.453521 2.992282 3.612582 4.100816 7 O 1.378548 2.409249 3.672195 4.035707 4.881982 8 O 3.523334 2.798189 2.385955 1.389472 2.304450 9 H 1.965519 3.278283 4.447105 4.752006 5.447134 10 H 4.266548 3.732867 3.260740 1.970539 2.411265 11 S 2.771948 1.916387 2.853329 4.237541 5.284458 12 H 2.869057 2.465801 2.989744 4.448402 5.264509 13 H 2.143202 1.090444 2.188566 2.765338 3.965905 14 H 3.474305 2.149757 1.098869 2.115818 3.038798 15 H 2.748213 2.179240 1.092717 2.131836 2.620736 6 7 8 9 10 6 O 0.000000 7 O 2.298981 0.000000 8 O 4.292141 3.929530 0.000000 9 H 2.411429 0.985398 4.733760 0.000000 10 H 4.952317 4.544649 0.985841 5.255645 0.000000 11 S 3.409950 3.500875 4.530411 4.232335 5.506984 12 H 2.966840 3.909320 5.106332 4.434826 6.047657 13 H 3.293390 2.437654 2.445485 3.416889 3.352440 14 H 3.990296 4.500342 2.732260 5.349321 3.611022 15 H 2.709169 4.062342 3.303228 4.673417 4.068945 11 12 13 14 15 11 S 0.000000 12 H 1.381209 0.000000 13 H 2.428649 3.357807 0.000000 14 H 2.902371 3.218662 2.543333 0.000000 15 H 3.132333 2.756599 3.089025 1.787807 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836931 1.093727 0.146754 2 6 0 -0.483821 -0.310420 -0.317472 3 6 0 0.697935 -0.928442 0.450278 4 6 0 2.031494 -0.303776 0.093710 5 8 0 2.940523 0.007371 0.872656 6 8 0 -0.864249 1.467136 1.330355 7 8 0 -1.186839 1.918981 -0.900584 8 8 0 2.137370 -0.141415 -1.282176 9 1 0 -1.510620 2.791987 -0.578038 10 1 0 3.001130 0.267790 -1.523739 11 16 0 -2.062013 -1.378827 -0.116578 12 1 0 -2.171049 -1.195126 1.248010 13 1 0 -0.300610 -0.297983 -1.392342 14 1 0 0.759182 -1.992054 0.181033 15 1 0 0.547671 -0.836500 1.528701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7533278 0.9055710 0.7642180 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.9124694999 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8002. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.983154510 A.U. after 17 cycles Convg = 0.4451D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8002. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.001000169 0.003699511 -0.001059064 2 6 -0.002654317 -0.001915199 -0.001453284 3 6 -0.001132019 0.000356118 -0.001343198 4 6 0.001962467 0.000971476 -0.001060408 5 8 -0.001643818 -0.000334315 0.000350953 6 8 0.001328102 -0.000546351 0.000486690 7 8 -0.001771641 -0.001127564 0.000501330 8 8 0.002413162 -0.004630074 0.002355904 9 1 0.000764797 0.000104360 0.001018339 10 1 -0.001169795 0.000792790 0.000189251 11 16 -0.000256853 0.000344305 -0.000211787 12 1 -0.000583920 0.000000444 0.000471753 13 1 -0.000045299 0.001003545 0.000337110 14 1 0.001119643 0.000644495 -0.001547887 15 1 0.000669322 0.000636458 0.000964297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630074 RMS 0.001429093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002947200 RMS 0.001069163 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -2.96D-04 DEPred=-7.89D-04 R= 3.76D-01 Trust test= 3.76D-01 RLast= 1.01D+00 DXMaxT set to 6.55D-01 ITU= 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00043 0.00231 0.00625 0.01101 Eigenvalues --- 0.01627 0.02167 0.03225 0.04146 0.04745 Eigenvalues --- 0.05248 0.05675 0.06418 0.08152 0.09713 Eigenvalues --- 0.12370 0.14217 0.14862 0.15699 0.17625 Eigenvalues --- 0.18649 0.21289 0.25086 0.25340 0.25507 Eigenvalues --- 0.26783 0.27978 0.28778 0.30651 0.32269 Eigenvalues --- 0.36340 0.37166 0.37698 0.41508 0.45957 Eigenvalues --- 0.55464 0.56601 0.79476 0.80466 RFO step: Lambda=-5.88804217D-04 EMin= 7.22314311D-05 Quartic linear search produced a step of -0.19872. Iteration 1 RMS(Cart)= 0.05978014 RMS(Int)= 0.00185115 Iteration 2 RMS(Cart)= 0.00237097 RMS(Int)= 0.00038491 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00038490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87327 -0.00065 0.00053 0.00086 0.00113 2.87440 R2 2.34592 0.00055 -0.00067 -0.00014 -0.00081 2.34511 R3 2.60508 0.00134 0.00171 0.00428 0.00584 2.61092 R4 2.90793 -0.00043 0.00283 -0.00133 0.00198 2.90991 R5 3.62145 0.00068 -0.00171 0.00013 -0.00158 3.61987 R6 2.06064 -0.00012 -0.00015 0.00125 0.00092 2.06156 R7 2.86325 0.00224 0.00176 -0.00423 -0.00181 2.86144 R8 2.07656 -0.00120 -0.00151 0.00265 0.00113 2.07769 R9 2.06494 0.00028 0.00024 0.00193 0.00217 2.06710 R10 2.33739 -0.00157 0.00020 -0.00342 -0.00322 2.33417 R11 2.62572 0.00295 0.00073 0.00530 0.00599 2.63171 R12 1.86213 -0.00066 -0.00008 0.00006 -0.00001 1.86212 R13 8.58814 -0.00096 0.01558 0.15381 0.16981 8.75795 R14 1.86297 -0.00039 -0.00061 0.00053 -0.00039 1.86258 R15 4.62130 0.00264 0.07290 -0.20665 -0.13482 4.48647 R16 2.61011 -0.00064 -0.00065 0.00008 -0.00056 2.60954 A1 2.18217 0.00084 0.00189 0.00362 0.00550 2.18767 A2 1.96041 -0.00144 -0.00213 -0.00003 -0.00274 1.95767 A3 2.13970 0.00064 0.00042 -0.00227 -0.00186 2.13784 A4 1.97895 -0.00194 -0.00593 -0.00559 -0.01201 1.96694 A5 1.86670 0.00088 0.00521 -0.00164 0.00394 1.87063 A6 1.90651 0.00165 0.00054 0.02044 0.02075 1.92726 A7 1.93503 0.00092 0.00186 0.00759 0.00946 1.94449 A8 1.94695 -0.00118 -0.00077 -0.01740 -0.01737 1.92959 A9 1.82147 -0.00008 -0.00025 -0.00227 -0.00293 1.81853 A10 1.97461 -0.00058 -0.00087 0.01008 0.01039 1.98500 A11 1.88525 -0.00007 0.00039 -0.00297 -0.00283 1.88242 A12 1.93157 0.00132 0.00003 0.01380 0.01342 1.94499 A13 1.86746 0.00036 0.00432 -0.00400 0.00020 1.86766 A14 1.89505 -0.00023 -0.00162 -0.00179 -0.00421 1.89084 A15 1.90808 -0.00086 -0.00220 -0.01678 -0.01882 1.88926 A16 2.21724 -0.00045 -0.00118 0.00737 0.00554 2.22278 A17 1.92652 0.00227 0.00315 -0.00598 -0.00169 1.92484 A18 2.13910 -0.00183 -0.00192 -0.00195 -0.00452 2.13458 A19 1.94451 -0.00089 -0.00085 -0.00748 -0.00832 1.93619 A20 1.93682 0.00104 0.00041 0.00392 0.00444 1.94126 A21 1.66537 0.00070 0.00069 0.00372 0.00441 1.66978 D1 -0.71846 0.00026 -0.03870 0.10218 0.06353 -0.65493 D2 1.41989 0.00081 -0.03656 0.10704 0.07056 1.49045 D3 -2.90159 0.00194 -0.03391 0.11326 0.07919 -2.82240 D4 2.46805 -0.00083 -0.04719 0.06958 0.02221 2.49026 D5 -1.67678 -0.00028 -0.04505 0.07444 0.02923 -1.64755 D6 0.28492 0.00085 -0.04240 0.08066 0.03787 0.32279 D7 3.02891 0.00139 0.01814 0.04254 0.06072 3.08963 D8 -0.06902 0.00032 0.00989 0.01069 0.02054 -0.04849 D9 -1.25711 -0.00023 0.00053 -0.08313 -0.08217 -1.33927 D10 2.96229 -0.00029 -0.00459 -0.08223 -0.08678 2.87551 D11 0.87408 0.00003 -0.00216 -0.06804 -0.06991 0.80417 D12 2.92606 -0.00069 -0.00336 -0.08262 -0.08568 2.84038 D13 0.86227 -0.00075 -0.00848 -0.08173 -0.09029 0.77197 D14 -1.22595 -0.00043 -0.00606 -0.06754 -0.07342 -1.29936 D15 0.90411 -0.00044 -0.00373 -0.07385 -0.07720 0.82691 D16 -1.15968 -0.00050 -0.00885 -0.07295 -0.08181 -1.24149 D17 3.03529 -0.00018 -0.00643 -0.05876 -0.06494 2.97036 D18 -1.05421 0.00091 0.01113 -0.05774 -0.04658 -1.10079 D19 1.11134 -0.00033 0.00844 -0.06101 -0.05291 1.05843 D20 -3.07347 -0.00130 0.00834 -0.07910 -0.07043 3.13928 D21 2.39925 0.00095 -0.06526 0.16688 0.10141 2.50066 D22 -0.76923 0.00040 -0.06224 0.14332 0.08095 -0.68828 D23 -1.80983 0.00076 -0.06242 0.16647 0.10416 -1.70567 D24 1.30488 0.00021 -0.05940 0.14291 0.08370 1.38857 D25 0.24777 -0.00018 -0.06354 0.14360 0.08002 0.32778 D26 -2.92070 -0.00073 -0.06052 0.12004 0.05955 -2.86116 D27 3.13792 0.00148 -0.00274 0.06964 0.06656 -3.07871 D28 -0.02913 0.00098 0.00012 0.04750 0.04750 0.01836 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.184957 0.001800 NO RMS Displacement 0.060233 0.001200 NO Predicted change in Energy=-3.611615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879007 0.901060 -1.300534 2 6 0 -1.454573 1.571872 -0.062642 3 6 0 -0.369940 2.203151 0.829670 4 6 0 0.397664 1.196479 1.660468 5 8 0 1.599043 1.221209 1.946415 6 8 0 0.080462 1.322780 -1.965064 7 8 0 -1.554079 -0.259680 -1.625933 8 8 0 -0.462076 0.212843 2.142922 9 1 0 -1.197559 -0.653467 -2.455888 10 1 0 0.012751 -0.418070 2.732807 11 16 0 -2.715487 2.882541 -0.663955 12 1 0 -1.793871 3.659568 -1.337578 13 1 0 -2.056560 0.863962 0.508848 14 1 0 -0.867378 2.887286 1.532056 15 1 0 0.347412 2.780503 0.239237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521065 0.000000 3 C 2.548011 1.539858 0.000000 4 C 3.238008 2.557501 1.514209 0.000000 5 O 4.097061 3.672036 2.467433 1.235188 0.000000 6 O 1.240979 2.457150 2.964533 3.641573 4.197151 7 O 1.381638 2.410054 3.673923 4.090249 4.989678 8 O 3.536222 2.774262 2.386305 1.392643 2.302961 9 H 1.962873 3.278080 4.431716 4.786587 5.542171 10 H 4.336263 3.731949 3.261776 1.976067 2.412877 11 S 2.775637 1.915551 2.862530 4.235264 5.309353 12 H 2.906495 2.469627 2.974171 4.456221 5.314327 13 H 2.159137 1.090929 2.177394 2.731302 3.944320 14 H 3.459594 2.148993 1.099468 2.115572 3.005119 15 H 2.721636 2.190678 1.093865 2.128745 2.629151 6 7 8 9 10 6 O 0.000000 7 O 2.300198 0.000000 8 O 4.289739 3.952217 0.000000 9 H 2.404120 0.985392 4.737138 0.000000 10 H 5.010503 4.634507 0.985634 5.333180 0.000000 11 S 3.455875 3.485373 4.481486 4.244818 5.465831 12 H 3.060628 3.937151 5.076167 4.495384 6.038133 13 H 3.301155 2.464214 2.374139 3.439496 3.297218 14 H 3.946635 4.510859 2.773098 5.343186 3.625163 15 H 2.656156 4.041935 3.297297 4.630635 4.069492 11 12 13 14 15 11 S 0.000000 12 H 1.380911 0.000000 13 H 2.425761 3.360611 0.000000 14 H 2.870190 3.112813 2.560263 0.000000 15 H 3.194921 2.800748 3.086244 1.777216 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891218 1.089056 -0.151509 2 6 0 0.478113 -0.305496 0.293698 3 6 0 -0.719079 -0.853786 -0.504596 4 6 0 -2.050181 -0.263354 -0.089401 5 8 0 -3.006213 0.016857 -0.819588 6 8 0 0.888134 1.499056 -1.322799 7 8 0 1.287479 1.879234 0.910338 8 8 0 -2.102418 -0.116031 1.294442 9 1 0 1.595623 2.761247 0.597130 10 1 0 -2.984525 0.213913 1.585131 11 16 0 2.014670 -1.435124 0.114065 12 1 0 2.123788 -1.300253 -1.255905 13 1 0 0.262339 -0.315420 1.363030 14 1 0 -0.777209 -1.936739 -0.323864 15 1 0 -0.591021 -0.692222 -1.578857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7441160 0.8982404 0.7569057 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.0516377190 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 7991. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.983288245 A.U. after 17 cycles Convg = 0.4463D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 7991. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000986300 -0.001706613 0.002756458 2 6 -0.000438115 0.000104425 -0.001409765 3 6 -0.000785280 0.003617332 -0.002153131 4 6 -0.001825015 -0.001373515 0.001274900 5 8 0.000324512 0.000560078 -0.000276441 6 8 0.000191790 0.000677817 -0.000163307 7 8 -0.000450105 0.000737948 0.000209167 8 8 0.002304650 -0.003066381 0.003055532 9 1 -0.000208456 0.000062969 0.000339653 10 1 -0.000438169 0.000338575 -0.001077994 11 16 -0.000183134 0.000881534 -0.000059706 12 1 -0.000378714 -0.000147361 0.000188666 13 1 -0.000114041 0.000020368 -0.002154253 14 1 0.001249923 -0.000520632 -0.000296035 15 1 -0.000236148 -0.000186544 -0.000233745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617332 RMS 0.001283056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003062830 RMS 0.000894554 Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 39 DE= -1.34D-04 DEPred=-3.61D-04 R= 3.70D-01 Trust test= 3.70D-01 RLast= 4.35D-01 DXMaxT set to 6.55D-01 ITU= 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00062 0.00435 0.00619 0.01108 Eigenvalues --- 0.01852 0.02230 0.03063 0.04227 0.04691 Eigenvalues --- 0.05244 0.05491 0.06694 0.07499 0.08941 Eigenvalues --- 0.10631 0.14018 0.15020 0.15728 0.17621 Eigenvalues --- 0.18693 0.21197 0.24415 0.25118 0.25450 Eigenvalues --- 0.26946 0.27815 0.28774 0.30423 0.32350 Eigenvalues --- 0.36222 0.37053 0.37538 0.41686 0.42749 Eigenvalues --- 0.55395 0.55941 0.79503 0.80333 RFO step: Lambda=-4.85252245D-04 EMin= 7.27610919D-05 Quartic linear search produced a step of -0.36693. Iteration 1 RMS(Cart)= 0.04675404 RMS(Int)= 0.00148863 Iteration 2 RMS(Cart)= 0.00160722 RMS(Int)= 0.00023187 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00023186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87440 -0.00167 -0.00041 -0.01303 -0.01316 2.86124 R2 2.34511 0.00047 0.00030 0.00095 0.00125 2.34636 R3 2.61092 -0.00014 -0.00214 0.00267 0.00071 2.61163 R4 2.90991 -0.00119 -0.00073 -0.00266 -0.00350 2.90641 R5 3.61987 0.00083 0.00058 0.00439 0.00497 3.62484 R6 2.06156 -0.00058 -0.00034 -0.00195 -0.00220 2.05936 R7 2.86144 0.00217 0.00066 0.01334 0.01378 2.87522 R8 2.07769 -0.00108 -0.00042 -0.00645 -0.00686 2.07083 R9 2.06710 -0.00013 -0.00080 -0.00064 -0.00144 2.06567 R10 2.33417 0.00026 0.00118 -0.00059 0.00059 2.33476 R11 2.63171 0.00154 -0.00220 0.00508 0.00293 2.63465 R12 1.86212 -0.00039 0.00000 -0.00146 -0.00145 1.86067 R13 8.75795 -0.00095 -0.06231 0.10842 0.04562 8.80357 R14 1.86258 -0.00036 0.00014 -0.00408 -0.00359 1.85899 R15 4.48647 0.00297 0.04947 0.12923 0.17934 4.66581 R16 2.60954 -0.00043 0.00021 -0.00384 -0.00363 2.60591 A1 2.18767 -0.00024 -0.00202 0.00230 0.00017 2.18784 A2 1.95767 -0.00057 0.00101 -0.00870 -0.00719 1.95047 A3 2.13784 0.00080 0.00068 0.00643 0.00700 2.14484 A4 1.96694 -0.00028 0.00441 -0.01543 -0.01052 1.95642 A5 1.87063 0.00089 -0.00144 0.01396 0.01216 1.88279 A6 1.92726 -0.00051 -0.00761 -0.00124 -0.00867 1.91858 A7 1.94449 -0.00041 -0.00347 0.00081 -0.00281 1.94168 A8 1.92959 -0.00008 0.00637 0.00515 0.01106 1.94065 A9 1.81853 0.00047 0.00108 -0.00189 -0.00052 1.81801 A10 1.98500 -0.00148 -0.00381 -0.00117 -0.00500 1.98000 A11 1.88242 0.00106 0.00104 0.00843 0.00946 1.89188 A12 1.94499 0.00008 -0.00492 0.00846 0.00341 1.94840 A13 1.86766 -0.00026 -0.00007 0.01056 0.01028 1.87794 A14 1.89084 0.00089 0.00154 -0.01766 -0.01587 1.87497 A15 1.88926 -0.00028 0.00690 -0.00870 -0.00179 1.88747 A16 2.22278 -0.00229 -0.00203 -0.01003 -0.01186 2.21092 A17 1.92484 0.00306 0.00062 0.02153 0.02170 1.94654 A18 2.13458 -0.00076 0.00166 -0.01121 -0.00934 2.12524 A19 1.93619 0.00022 0.00305 -0.00141 0.00164 1.93783 A20 1.94126 -0.00015 -0.00163 -0.01116 -0.01285 1.92841 A21 1.66978 0.00034 -0.00162 0.00261 0.00099 1.67077 D1 -0.65493 -0.00027 -0.02331 0.03422 0.01102 -0.64391 D2 1.49045 -0.00035 -0.02589 0.03512 0.00918 1.49963 D3 -2.82240 0.00043 -0.02906 0.03975 0.01072 -2.81168 D4 2.49026 0.00065 -0.00815 0.02361 0.01582 2.50609 D5 -1.64755 0.00057 -0.01073 0.02451 0.01398 -1.63356 D6 0.32279 0.00135 -0.01390 0.02914 0.01552 0.33832 D7 3.08963 -0.00044 -0.02228 0.00742 -0.01495 3.07467 D8 -0.04849 0.00046 -0.00754 -0.00283 -0.01027 -0.05876 D9 -1.33927 0.00017 0.03015 0.02494 0.05467 -1.28460 D10 2.87551 0.00068 0.03184 0.00677 0.03843 2.91394 D11 0.80417 0.00030 0.02565 0.00722 0.03264 0.83681 D12 2.84038 -0.00049 0.03144 0.01717 0.04836 2.88874 D13 0.77197 0.00002 0.03313 -0.00101 0.03211 0.80409 D14 -1.29936 -0.00036 0.02694 -0.00055 0.02633 -1.27304 D15 0.82691 -0.00077 0.02833 0.01586 0.04392 0.87083 D16 -1.24149 -0.00027 0.03002 -0.00231 0.02767 -1.21382 D17 2.97036 -0.00064 0.02383 -0.00186 0.02189 2.99224 D18 -1.10079 0.00000 0.01709 -0.02906 -0.01201 -1.11279 D19 1.05843 -0.00001 0.01942 -0.03833 -0.01869 1.03974 D20 3.13928 -0.00004 0.02584 -0.03292 -0.00727 3.13201 D21 2.50066 -0.00014 -0.03721 -0.06798 -0.10501 2.39565 D22 -0.68828 0.00014 -0.02970 -0.06124 -0.09098 -0.77926 D23 -1.70567 0.00012 -0.03822 -0.05109 -0.08926 -1.79493 D24 1.38857 0.00040 -0.03071 -0.04436 -0.07523 1.31334 D25 0.32778 0.00012 -0.02936 -0.06470 -0.09411 0.23367 D26 -2.86116 0.00039 -0.02185 -0.05797 -0.08009 -2.94124 D27 -3.07871 -0.00005 -0.02442 -0.00487 -0.02890 -3.10761 D28 0.01836 0.00015 -0.01743 0.00143 -0.01581 0.00255 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.213944 0.001800 NO RMS Displacement 0.046549 0.001200 NO Predicted change in Energy=-3.298662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865836 0.896950 -1.279464 2 6 0 -1.473309 1.579052 -0.071895 3 6 0 -0.403276 2.207013 0.837037 4 6 0 0.385673 1.183300 1.639865 5 8 0 1.605943 1.178559 1.833201 6 8 0 0.123465 1.301698 -1.911231 7 8 0 -1.555383 -0.251332 -1.619953 8 8 0 -0.450296 0.219469 2.201971 9 1 0 -1.189496 -0.652782 -2.441201 10 1 0 0.071293 -0.415864 2.742371 11 16 0 -2.711909 2.900682 -0.703234 12 1 0 -1.769050 3.679855 -1.340039 13 1 0 -2.094250 0.873661 0.479874 14 1 0 -0.902451 2.873439 1.549468 15 1 0 0.315685 2.798337 0.264058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514103 0.000000 3 C 2.531759 1.538006 0.000000 4 C 3.189162 2.557842 1.521500 0.000000 5 O 3.984680 3.643017 2.467189 1.235499 0.000000 6 O 1.241639 2.451483 2.941093 3.562731 4.029103 7 O 1.382013 2.398651 3.661640 4.056141 4.895186 8 O 3.571000 2.839980 2.411552 1.394194 2.298688 9 H 1.963685 3.267299 4.420793 4.744203 5.425754 10 H 4.333226 3.779627 3.276430 1.967658 2.392473 11 S 2.784774 1.918183 2.860664 4.246709 5.295569 12 H 2.926436 2.471645 2.962139 4.444711 5.264647 13 H 2.145882 1.089766 2.182838 2.755263 3.951694 14 H 3.451189 2.151775 1.095836 2.126971 3.040585 15 H 2.719140 2.190895 1.093103 2.122755 2.598202 6 7 8 9 10 6 O 0.000000 7 O 2.305487 0.000000 8 O 4.291719 4.006242 0.000000 9 H 2.413447 0.984623 4.781871 0.000000 10 H 4.960721 4.658650 0.983736 5.339958 0.000000 11 S 3.472082 3.480391 4.554560 4.238559 5.533344 12 H 3.092492 3.946928 5.124376 4.507792 6.068596 13 H 3.289203 2.442389 2.469043 3.417790 3.386938 14 H 3.936917 4.498416 2.770155 5.333111 3.631901 15 H 2.647406 4.043621 3.315538 4.636186 4.066060 11 12 13 14 15 11 S 0.000000 12 H 1.378990 0.000000 13 H 2.426945 3.360441 0.000000 14 H 2.889559 3.122588 2.561938 0.000000 15 H 3.180008 2.774225 3.091720 1.772505 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835086 1.103290 -0.131606 2 6 0 0.501772 -0.308578 0.302028 3 6 0 -0.680476 -0.892928 -0.489354 4 6 0 -2.025860 -0.305257 -0.089921 5 8 0 -2.936512 0.037908 -0.851111 6 8 0 0.779932 1.528935 -1.296703 7 8 0 1.228488 1.887638 0.936098 8 8 0 -2.157357 -0.223465 1.295646 9 1 0 1.500674 2.784482 0.634322 10 1 0 -3.043410 0.129072 1.537233 11 16 0 2.079183 -1.378549 0.086711 12 1 0 2.151671 -1.242647 -1.283651 13 1 0 0.308055 -0.331853 1.374186 14 1 0 -0.721801 -1.972005 -0.302962 15 1 0 -0.561659 -0.737561 -1.564816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7485335 0.9017556 0.7605470 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.5350394266 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 7997. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.983458741 A.U. after 14 cycles Convg = 0.5216D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 7997. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.001093285 -0.001200470 -0.001207657 2 6 -0.000351397 0.002099956 0.000672343 3 6 0.001582482 -0.000652152 0.001473435 4 6 -0.001739150 0.000168864 0.000407407 5 8 0.000864748 0.000800435 0.000070609 6 8 -0.001086787 -0.000854385 -0.000117088 7 8 0.000335118 0.000911879 -0.000556187 8 8 0.000570839 0.000973876 -0.001061466 9 1 0.000166724 -0.000517162 -0.000068807 10 1 -0.000168536 -0.001024269 0.000529686 11 16 -0.000283893 -0.000602221 0.000421153 12 1 0.000309143 0.000150486 -0.000213162 13 1 -0.000616301 0.000059211 -0.000302165 14 1 -0.000289706 -0.000045122 0.001255596 15 1 -0.000386569 -0.000268927 -0.001303697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099956 RMS 0.000828294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002295564 RMS 0.000610826 Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 DE= -1.70D-04 DEPred=-3.30D-04 R= 5.17D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.1022D+00 9.5151D-01 Trust test= 5.17D-01 RLast= 3.17D-01 DXMaxT set to 9.52D-01 ITU= 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00077 0.00429 0.00649 0.01126 Eigenvalues --- 0.01887 0.02126 0.03039 0.04053 0.04651 Eigenvalues --- 0.05090 0.05636 0.06490 0.07849 0.08678 Eigenvalues --- 0.11868 0.13859 0.15341 0.15759 0.17697 Eigenvalues --- 0.18674 0.21118 0.24687 0.25195 0.25779 Eigenvalues --- 0.26685 0.28161 0.28800 0.29964 0.34123 Eigenvalues --- 0.36400 0.37071 0.37774 0.41757 0.42678 Eigenvalues --- 0.55442 0.55804 0.79605 0.80870 Eigenvalue 1 is 7.61D-05 Eigenvector: R13 D4 D5 D1 D2 1 0.72773 0.29670 0.28012 0.27114 0.25456 D6 D3 D18 D19 D20 1 0.25117 0.22561 -0.09831 -0.09443 -0.08154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-5.70500209D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72176 0.27824 Iteration 1 RMS(Cart)= 0.10770245 RMS(Int)= 0.00734785 Iteration 2 RMS(Cart)= 0.00863090 RMS(Int)= 0.00114231 Iteration 3 RMS(Cart)= 0.00004170 RMS(Int)= 0.00114189 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00114189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86124 0.00230 0.00366 -0.00806 -0.00355 2.85769 R2 2.34636 -0.00108 -0.00035 0.00215 0.00180 2.34816 R3 2.61163 -0.00056 -0.00020 -0.00171 -0.00118 2.61045 R4 2.90641 0.00089 0.00097 -0.01001 -0.01032 2.89609 R5 3.62484 -0.00040 -0.00138 0.01082 0.00944 3.63428 R6 2.05936 0.00015 0.00061 -0.00081 0.00024 2.05960 R7 2.87522 -0.00106 -0.00383 0.00287 -0.00292 2.87230 R8 2.07083 0.00092 0.00191 -0.00012 0.00179 2.07262 R9 2.06567 0.00028 0.00040 -0.00090 -0.00050 2.06517 R10 2.33476 0.00086 -0.00016 -0.00142 -0.00158 2.33317 R11 2.63465 -0.00048 -0.00082 0.00236 0.00163 2.63628 R12 1.86067 0.00033 0.00040 -0.00048 -0.00007 1.86060 R13 8.80357 0.00036 -0.01269 0.09687 0.08265 8.88622 R14 1.85899 0.00060 0.00100 -0.00259 -0.00040 1.85859 R15 4.66581 -0.00010 -0.04990 -0.08453 -0.13106 4.53476 R16 2.60591 0.00040 0.00101 -0.00097 0.00004 2.60596 A1 2.18784 0.00096 -0.00005 -0.00182 -0.00243 2.18541 A2 1.95047 0.00001 0.00200 0.00052 0.00356 1.95403 A3 2.14484 -0.00097 -0.00195 0.00117 -0.00136 2.14348 A4 1.95642 0.00060 0.00293 0.00561 0.01030 1.96673 A5 1.88279 0.00008 -0.00338 -0.00347 -0.00814 1.87466 A6 1.91858 -0.00059 0.00241 -0.00258 0.00030 1.91888 A7 1.94168 -0.00001 0.00078 -0.00281 -0.00221 1.93947 A8 1.94065 0.00009 -0.00308 0.00569 0.00050 1.94115 A9 1.81801 -0.00024 0.00015 -0.00342 -0.00202 1.81599 A10 1.98000 0.00044 0.00139 0.00549 0.00363 1.98363 A11 1.89188 0.00008 -0.00263 0.00483 0.00306 1.89495 A12 1.94840 -0.00093 -0.00095 0.00386 0.00379 1.95218 A13 1.87794 -0.00044 -0.00286 -0.00294 -0.00571 1.87223 A14 1.87497 0.00035 0.00441 -0.00661 -0.00028 1.87469 A15 1.88747 0.00052 0.00050 -0.00544 -0.00537 1.88210 A16 2.21092 -0.00058 0.00330 -0.00486 0.00010 2.21102 A17 1.94654 -0.00048 -0.00604 0.00682 -0.00266 1.94388 A18 2.12524 0.00107 0.00260 -0.00225 0.00204 2.12729 A19 1.93783 0.00049 -0.00046 0.00150 0.00104 1.93887 A20 1.92841 0.00148 0.00358 -0.00261 0.00043 1.92884 A21 1.67077 -0.00017 -0.00027 0.00044 0.00017 1.67094 D1 -0.64391 -0.00018 -0.00307 0.16276 0.15945 -0.48446 D2 1.49963 0.00025 -0.00255 0.16045 0.15765 1.65728 D3 -2.81168 -0.00029 -0.00298 0.15329 0.15114 -2.66054 D4 2.50609 -0.00021 -0.00440 0.17924 0.17532 2.68141 D5 -1.63356 0.00022 -0.00389 0.17693 0.17352 -1.46004 D6 0.33832 -0.00032 -0.00432 0.16977 0.16701 0.50533 D7 3.07467 0.00032 0.00416 -0.03632 -0.03251 3.04216 D8 -0.05876 0.00029 0.00286 -0.02029 -0.01708 -0.07583 D9 -1.28460 0.00044 -0.01521 0.00746 -0.00950 -1.29410 D10 2.91394 0.00066 -0.01069 0.00441 -0.00669 2.90724 D11 0.83681 0.00052 -0.00908 0.00571 -0.00431 0.83250 D12 2.88874 -0.00008 -0.01346 0.00999 -0.00463 2.88410 D13 0.80409 0.00015 -0.00894 0.00694 -0.00183 0.80226 D14 -1.27304 0.00001 -0.00733 0.00825 0.00055 -1.27248 D15 0.87083 0.00017 -0.01222 0.01244 -0.00109 0.86974 D16 -1.21382 0.00040 -0.00770 0.00939 0.00171 -1.21211 D17 2.99224 0.00026 -0.00609 0.01069 0.00410 2.99634 D18 -1.11279 -0.00046 0.00334 -0.07286 -0.06973 -1.18252 D19 1.03974 0.00033 0.00520 -0.07000 -0.06378 0.97597 D20 3.13201 0.00029 0.00202 -0.06671 -0.06550 3.06650 D21 2.39565 -0.00003 0.02922 0.16589 0.19568 2.59133 D22 -0.77926 0.00040 0.02531 0.15600 0.18129 -0.59797 D23 -1.79493 0.00004 0.02484 0.17330 0.19784 -1.59710 D24 1.31334 0.00047 0.02093 0.16341 0.18345 1.49679 D25 0.23367 0.00060 0.02619 0.16212 0.18858 0.42226 D26 -2.94124 0.00104 0.02228 0.15222 0.17420 -2.76705 D27 -3.10761 -0.00053 0.00804 0.00526 0.01439 -3.09322 D28 0.00255 -0.00015 0.00440 -0.00415 0.00076 0.00332 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.364539 0.001800 NO RMS Displacement 0.106769 0.001200 NO Predicted change in Energy=-1.767027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860992 0.842049 -1.247173 2 6 0 -1.458314 1.557189 -0.056122 3 6 0 -0.396884 2.219644 0.828870 4 6 0 0.396201 1.234067 1.671434 5 8 0 1.573410 1.347107 2.026106 6 8 0 0.210223 1.142931 -1.800352 7 8 0 -1.666641 -0.190177 -1.687257 8 8 0 -0.395202 0.158712 2.075761 9 1 0 -1.312069 -0.588073 -2.515125 10 1 0 0.117664 -0.447763 2.655822 11 16 0 -2.706534 2.855325 -0.730958 12 1 0 -1.758259 3.665721 -1.318929 13 1 0 -2.077498 0.868702 0.518742 14 1 0 -0.898261 2.908671 1.519375 15 1 0 0.319956 2.797935 0.240635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512225 0.000000 3 C 2.534388 1.532544 0.000000 4 C 3.201950 2.555012 1.519954 0.000000 5 O 4.110445 3.683905 2.465107 1.234662 0.000000 6 O 1.242593 2.449074 2.905287 3.477958 4.067155 7 O 1.381388 2.399435 3.708155 4.191014 5.162387 8 O 3.424296 2.762402 2.408771 1.395058 2.300039 9 H 1.963777 3.266532 4.461294 4.875003 5.717840 10 H 4.225489 3.722657 3.273770 1.968541 2.395265 11 S 2.779529 1.923178 2.858608 4.245813 5.309806 12 H 2.963673 2.475996 2.925324 4.415531 5.259776 13 H 2.144541 1.089895 2.178460 2.753430 3.978711 14 H 3.453419 2.149966 1.096783 2.122040 2.967223 15 H 2.726482 2.188553 1.092841 2.121010 2.619915 6 7 8 9 10 6 O 0.000000 7 O 2.304904 0.000000 8 O 4.044684 3.987303 0.000000 9 H 2.413431 0.984585 4.740735 0.000000 10 H 4.732479 4.702386 0.983521 5.366798 0.000000 11 S 3.547304 3.357226 4.526770 4.121258 5.509697 12 H 3.235916 3.874533 5.067638 4.441253 6.019841 13 H 3.269107 2.481222 2.399690 3.451438 3.334505 14 H 3.920096 4.525014 2.850422 5.354964 3.686362 15 H 2.629963 4.073346 3.293119 4.660769 4.050754 11 12 13 14 15 11 S 0.000000 12 H 1.379013 0.000000 13 H 2.429837 3.361884 0.000000 14 H 2.887334 3.060832 2.559948 0.000000 15 H 3.179140 2.739393 3.089833 1.769602 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845061 1.083067 -0.188547 2 6 0 0.484482 -0.299813 0.305871 3 6 0 -0.716684 -0.897715 -0.434674 4 6 0 -2.047546 -0.281450 -0.035571 5 8 0 -3.038995 -0.136283 -0.756921 6 8 0 0.634101 1.511476 -1.335717 7 8 0 1.477777 1.831107 0.785280 8 8 0 -2.060473 0.070559 1.314284 9 1 0 1.787048 2.693427 0.424497 10 1 0 -2.941051 0.426848 1.569146 11 16 0 2.043828 -1.407410 0.105164 12 1 0 2.039861 -1.402484 -1.273835 13 1 0 0.312966 -0.276895 1.381941 14 1 0 -0.771515 -1.968579 -0.204073 15 1 0 -0.619707 -0.793168 -1.518172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7945576 0.8970227 0.7547144 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.1159806606 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8004. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.983619465 A.U. after 16 cycles Convg = 0.3638D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1582 LenP2D= 8004. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.002069737 -0.000923842 -0.002286849 2 6 -0.002834224 0.002751200 -0.000610006 3 6 0.001708734 -0.000660633 0.001476779 4 6 -0.002553374 -0.000225163 0.000987398 5 8 0.001057632 0.000810027 -0.000049370 6 8 -0.001261371 -0.001070644 -0.000003431 7 8 0.000553945 0.000788340 0.000071075 8 8 0.001588703 0.000544467 -0.000310052 9 1 0.000366638 -0.000612255 0.000503530 10 1 0.000068139 -0.001246694 0.000444060 11 16 -0.000275620 -0.000477333 0.001074635 12 1 0.000432633 0.000185703 -0.000287883 13 1 -0.000914188 0.000106943 -0.000800419 14 1 0.000031856 0.000002220 0.001048738 15 1 -0.000039240 0.000027664 -0.001258205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834224 RMS 0.001117975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003012308 RMS 0.000753057 Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 41 DE= -1.61D-04 DEPred=-1.77D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 6.41D-01 DXNew= 1.6002D+00 1.9239D+00 Trust test= 9.10D-01 RLast= 6.41D-01 DXMaxT set to 1.60D+00 ITU= 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00015 0.00116 0.00341 0.00640 0.01042 Eigenvalues --- 0.01912 0.02078 0.03059 0.04081 0.04584 Eigenvalues --- 0.05176 0.05591 0.06114 0.08025 0.08805 Eigenvalues --- 0.11935 0.13710 0.15051 0.15789 0.17586 Eigenvalues --- 0.18661 0.21101 0.24709 0.25148 0.25690 Eigenvalues --- 0.26384 0.28165 0.28828 0.29585 0.35580 Eigenvalues --- 0.36507 0.37048 0.38548 0.41860 0.44061 Eigenvalues --- 0.55233 0.55491 0.79613 0.81260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 RFO step: Lambda=-1.07980185D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96578 0.77639 -0.74217 Iteration 1 RMS(Cart)= 0.13238373 RMS(Int)= 0.12680697 Iteration 2 RMS(Cart)= 0.08765862 RMS(Int)= 0.07759713 Iteration 3 RMS(Cart)= 0.03780914 RMS(Int)= 0.04668551 Iteration 4 RMS(Cart)= 0.03275329 RMS(Int)= 0.01943480 Iteration 5 RMS(Cart)= 0.02099224 RMS(Int)= 0.00726173 Iteration 6 RMS(Cart)= 0.00020997 RMS(Int)= 0.00726061 Iteration 7 RMS(Cart)= 0.00000247 RMS(Int)= 0.00726061 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.00726061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85769 0.00301 -0.00964 -0.00841 -0.01564 2.84205 R2 2.34816 -0.00134 0.00086 0.00112 0.00198 2.35014 R3 2.61045 -0.00075 0.00057 -0.00078 0.00317 2.61362 R4 2.89609 0.00135 -0.00224 -0.00286 -0.01254 2.88355 R5 3.63428 -0.00058 0.00337 -0.00942 -0.00605 3.62823 R6 2.05960 0.00023 -0.00164 -0.00137 -0.00261 2.05699 R7 2.87230 -0.00050 0.01033 0.00585 0.00217 2.87447 R8 2.07262 0.00065 -0.00515 -0.00068 -0.00584 2.06678 R9 2.06517 0.00067 -0.00105 -0.00564 -0.00669 2.05848 R10 2.33317 0.00107 0.00049 -0.00165 -0.00116 2.33202 R11 2.63628 -0.00036 0.00212 -0.00503 -0.00432 2.63195 R12 1.86060 -0.00004 -0.00108 0.00081 -0.00027 1.86033 R13 8.88622 -0.00021 0.03103 -1.09707 -1.07282 7.81340 R14 1.85859 0.00123 -0.00265 -0.01601 -0.01346 1.84513 R15 4.53476 0.00153 0.13759 -0.29021 -0.13165 4.40311 R16 2.60596 0.00053 -0.00269 -0.00418 -0.00688 2.59908 A1 2.18541 0.00135 0.00021 0.00811 0.00717 2.19258 A2 1.95403 -0.00042 -0.00546 -0.00725 -0.01059 1.94345 A3 2.14348 -0.00092 0.00524 -0.00112 0.00287 2.14635 A4 1.96673 -0.00020 -0.00816 -0.01995 -0.01879 1.94793 A5 1.87466 0.00108 0.00931 0.04025 0.04285 1.91750 A6 1.91888 -0.00041 -0.00645 -0.01179 -0.02001 1.89887 A7 1.93947 -0.00016 -0.00201 0.01115 0.00837 1.94784 A8 1.94115 -0.00025 0.00819 -0.03069 -0.03351 1.90764 A9 1.81599 -0.00001 -0.00032 0.01623 0.02439 1.84038 A10 1.98363 0.00034 -0.00384 -0.02013 -0.04912 1.93451 A11 1.89495 0.00025 0.00692 0.00939 0.02508 1.92003 A12 1.95218 -0.00075 0.00240 0.01689 0.02377 1.97595 A13 1.87223 -0.00057 0.00783 0.00777 0.01744 1.88967 A14 1.87469 0.00039 -0.01177 0.01225 0.01532 1.89002 A15 1.88210 0.00035 -0.00114 -0.02749 -0.03213 1.84997 A16 2.21102 -0.00106 -0.00881 -0.01350 -0.01159 2.19943 A17 1.94388 0.00030 0.01620 0.00754 0.00209 1.94597 A18 2.12729 0.00079 -0.00700 0.00543 0.00916 2.13645 A19 1.93887 0.00020 0.00118 0.00631 0.00749 1.94636 A20 1.92884 0.00128 -0.00955 0.01585 0.00060 1.92943 A21 1.67094 -0.00029 0.00073 0.00341 0.00413 1.67507 D1 -0.48446 -0.00024 0.00272 0.02496 0.02610 -0.45835 D2 1.65728 0.00018 0.00142 0.05431 0.05459 1.71187 D3 -2.66054 0.00053 0.00278 0.08860 0.09580 -2.56474 D4 2.68141 -0.00094 0.00574 0.03665 0.04435 2.72576 D5 -1.46004 -0.00052 0.00444 0.06600 0.07284 -1.38720 D6 0.50533 -0.00017 0.00581 0.10030 0.11404 0.61937 D7 3.04216 0.00111 -0.00999 -0.02078 -0.03248 3.00968 D8 -0.07583 0.00039 -0.00704 -0.00956 -0.01488 -0.09071 D9 -1.29410 0.00067 0.04090 0.10914 0.14058 -1.15352 D10 2.90724 0.00099 0.02875 0.10556 0.13310 3.04034 D11 0.83250 0.00086 0.02438 0.12327 0.14176 0.97426 D12 2.88410 -0.00048 0.03605 0.06322 0.09246 2.97657 D13 0.80226 -0.00015 0.02390 0.05964 0.08498 0.88724 D14 -1.27248 -0.00028 0.01952 0.07735 0.09364 -1.17884 D15 0.86974 -0.00021 0.03263 0.05514 0.07799 0.94773 D16 -1.21211 0.00012 0.02048 0.05155 0.07051 -1.14160 D17 2.99634 -0.00002 0.01610 0.06926 0.07917 3.07551 D18 -1.18252 -0.00003 -0.00652 -0.06183 -0.07064 -1.25316 D19 0.97597 0.00035 -0.01169 -0.05252 -0.05885 0.91712 D20 3.06650 -0.00003 -0.00316 -0.07372 -0.07996 2.98655 D21 2.59133 -0.00013 -0.08463 0.49769 0.41425 3.00558 D22 -0.59797 0.00048 -0.07373 0.48538 0.40709 -0.19087 D23 -1.59710 0.00000 -0.07302 0.50244 0.42691 -1.17019 D24 1.49679 0.00061 -0.06211 0.49013 0.41975 1.91654 D25 0.42226 0.00031 -0.07630 0.48052 0.40602 0.82827 D26 -2.76705 0.00092 -0.06540 0.46821 0.39886 -2.36818 D27 -3.09322 -0.00042 -0.02194 -0.07887 -0.09543 3.09454 D28 0.00332 0.00010 -0.01176 -0.09111 -0.10293 -0.09961 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 1.092977 0.001800 NO RMS Displacement 0.253110 0.001200 NO Predicted change in Energy=-3.391084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852826 0.770733 -1.092490 2 6 0 -1.481492 1.628042 -0.028694 3 6 0 -0.427736 2.304723 0.843140 4 6 0 0.345781 1.275983 1.653766 5 8 0 1.344289 1.497812 2.344169 6 8 0 0.279223 0.935417 -1.580334 7 8 0 -1.719430 -0.219363 -1.518608 8 8 0 -0.252387 0.019918 1.588182 9 1 0 -1.358623 -0.705477 -2.294905 10 1 0 0.277715 -0.638089 2.077444 11 16 0 -2.660308 2.910355 -0.836390 12 1 0 -1.669021 3.693130 -1.380694 13 1 0 -2.117253 1.002654 0.595451 14 1 0 -0.907303 2.999220 1.538737 15 1 0 0.286174 2.896980 0.272055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503949 0.000000 3 C 2.506090 1.525907 0.000000 4 C 3.038727 2.508695 1.521102 0.000000 5 O 4.143257 3.692219 2.458509 1.234051 0.000000 6 O 1.243642 2.446923 2.871935 3.252663 4.105165 7 O 1.383066 2.385239 3.690167 4.070027 5.220739 8 O 2.847851 2.590570 2.409599 1.392769 2.303272 9 H 1.969982 3.255168 4.446929 4.735313 5.803553 10 H 3.648476 3.558929 3.268227 1.961583 2.402248 11 S 2.812572 1.919975 2.858669 4.231858 5.305472 12 H 3.047891 2.475410 2.900672 4.371496 5.270110 13 H 2.121723 1.088512 2.147371 2.694676 3.909663 14 H 3.448547 2.160246 1.093694 2.133776 2.823582 15 H 2.771322 2.196656 1.089300 2.130801 2.714947 6 7 8 9 10 6 O 0.000000 7 O 2.309100 0.000000 8 O 3.340695 3.444070 0.000000 9 H 2.426043 0.984442 4.102234 0.000000 10 H 3.981866 4.134671 0.976400 4.669002 0.000000 11 S 3.618657 3.338534 4.475630 4.110461 5.451042 12 H 3.382379 3.915247 4.930879 4.503317 5.874347 13 H 3.237539 2.474032 2.330024 3.442004 3.259480 14 H 3.923739 4.512891 3.050836 5.350260 3.863223 15 H 2.697984 4.115885 3.209319 4.719357 3.969410 11 12 13 14 15 11 S 0.000000 12 H 1.375375 0.000000 13 H 2.446303 3.368192 0.000000 14 H 2.953329 3.095933 2.517944 0.000000 15 H 3.148108 2.681085 3.077258 1.743366 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679065 1.057435 0.288023 2 6 0 -0.515381 -0.302627 -0.332702 3 6 0 0.657959 -1.062183 0.279461 4 6 0 1.976407 -0.380066 -0.052443 5 8 0 3.082451 -0.675517 0.408272 6 8 0 -0.320595 1.378202 1.434868 7 8 0 -1.339625 1.923677 -0.564125 8 8 0 1.810460 0.608046 -1.019863 9 1 0 -1.554172 2.774902 -0.118579 10 1 0 2.656010 1.065201 -1.191368 11 16 0 -2.154269 -1.291057 -0.179869 12 1 0 -2.064620 -1.508230 1.175290 13 1 0 -0.347866 -0.182510 -1.401519 14 1 0 0.690522 -2.081704 -0.115108 15 1 0 0.587373 -1.161364 1.361937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8640465 0.9591237 0.7637445 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.1722404947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8059. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.982495514 A.U. after 17 cycles Convg = 0.4513D-08 -V/T = 2.0190 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8059. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000036213 -0.002173632 -0.010728565 2 6 -0.002726411 0.007047758 0.002065863 3 6 -0.000189900 -0.004105054 0.004332629 4 6 -0.001641898 0.006401579 0.003467462 5 8 0.002652085 -0.001140472 -0.000244595 6 8 -0.003036759 -0.001553088 0.001151087 7 8 0.001745096 0.001440986 -0.000683814 8 8 0.002257692 0.002701849 -0.001811389 9 1 0.001059597 -0.000638435 0.001305072 10 1 0.002628505 -0.005845579 0.004510558 11 16 -0.000908331 -0.003086641 0.001779763 12 1 0.001798458 0.000746366 -0.000909585 13 1 -0.005171636 0.000907832 -0.003018210 14 1 -0.001493250 -0.000202591 0.002814358 15 1 0.003062964 -0.000500878 -0.004030631 ------------------------------------------------------------------- Cartesian Forces: Max 0.010728565 RMS 0.003234283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006952601 RMS 0.002225841 Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 42 41 DE= 1.12D-03 DEPred=-3.39D-04 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.54D+00 DXMaxT set to 8.00D-01 ITU= -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64251. Iteration 1 RMS(Cart)= 0.11413642 RMS(Int)= 0.06207845 Iteration 2 RMS(Cart)= 0.04351886 RMS(Int)= 0.02879641 Iteration 3 RMS(Cart)= 0.03144459 RMS(Int)= 0.00297135 Iteration 4 RMS(Cart)= 0.00290333 RMS(Int)= 0.00180426 Iteration 5 RMS(Cart)= 0.00000698 RMS(Int)= 0.00180426 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00180426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 0.00695 0.01005 0.00000 0.00908 2.85113 R2 2.35014 -0.00342 -0.00127 0.00000 -0.00127 2.34887 R3 2.61362 -0.00383 -0.00204 0.00000 -0.00300 2.61062 R4 2.88355 0.00446 0.00806 0.00000 0.01010 2.89364 R5 3.62823 -0.00248 0.00389 0.00000 0.00389 3.63212 R6 2.05699 0.00085 0.00168 0.00000 0.00116 2.05815 R7 2.87447 -0.00104 -0.00139 0.00000 0.00191 2.87638 R8 2.06678 0.00232 0.00375 0.00000 0.00375 2.07053 R9 2.05848 0.00385 0.00430 0.00000 0.00430 2.06278 R10 2.33202 0.00180 0.00074 0.00000 0.00074 2.33276 R11 2.63195 0.00096 0.00278 0.00000 0.00280 2.63475 R12 1.86033 -0.00033 0.00017 0.00000 0.00017 1.86050 R13 7.81340 0.00263 0.68930 0.00000 0.69131 8.50471 R14 1.84513 0.00562 0.00865 0.00000 0.00709 1.85222 R15 4.40311 0.00405 0.08459 0.00000 0.07938 4.48249 R16 2.59908 0.00208 0.00442 0.00000 0.00442 2.60350 A1 2.19258 0.00051 -0.00461 0.00000 -0.00402 2.18856 A2 1.94345 0.00139 0.00680 0.00000 0.00567 1.94911 A3 2.14635 -0.00179 -0.00184 0.00000 -0.00123 2.14511 A4 1.94793 0.00028 0.01207 0.00000 0.00964 1.95757 A5 1.91750 -0.00085 -0.02753 0.00000 -0.02569 1.89181 A6 1.89887 -0.00055 0.01286 0.00000 0.01271 1.91158 A7 1.94784 0.00151 -0.00538 0.00000 -0.00519 1.94265 A8 1.90764 0.00022 0.02153 0.00000 0.02472 1.93236 A9 1.84038 -0.00070 -0.01567 0.00000 -0.01773 1.82266 A10 1.93451 0.00377 0.03156 0.00000 0.03738 1.97189 A11 1.92003 -0.00035 -0.01612 0.00000 -0.01783 1.90220 A12 1.97595 -0.00254 -0.01527 0.00000 -0.01667 1.95928 A13 1.88967 -0.00193 -0.01121 0.00000 -0.01169 1.87798 A14 1.89002 -0.00119 -0.00985 0.00000 -0.01325 1.87677 A15 1.84997 0.00211 0.02064 0.00000 0.02147 1.87144 A16 2.19943 0.00340 0.00745 0.00000 0.00472 2.20414 A17 1.94597 -0.00411 -0.00134 0.00000 0.00421 1.95018 A18 2.13645 0.00079 -0.00588 0.00000 -0.00865 2.12780 A19 1.94636 -0.00098 -0.00481 0.00000 -0.00481 1.94155 A20 1.92943 0.00468 -0.00038 0.00000 0.00068 1.93011 A21 1.67507 -0.00115 -0.00266 0.00000 -0.00266 1.67241 D1 -0.45835 -0.00011 -0.01677 0.00000 -0.01636 -0.47471 D2 1.71187 0.00141 -0.03508 0.00000 -0.03476 1.67711 D3 -2.56474 -0.00019 -0.06155 0.00000 -0.06277 -2.62751 D4 2.72576 -0.00303 -0.02849 0.00000 -0.02908 2.69668 D5 -1.38720 -0.00151 -0.04680 0.00000 -0.04748 -1.43469 D6 0.61937 -0.00311 -0.07327 0.00000 -0.07549 0.54388 D7 3.00968 0.00291 0.02087 0.00000 0.02135 3.03103 D8 -0.09071 0.00001 0.00956 0.00000 0.00908 -0.08163 D9 -1.15352 0.00026 -0.09032 0.00000 -0.08778 -1.24130 D10 3.04034 0.00049 -0.08552 0.00000 -0.08509 2.95525 D11 0.97426 -0.00031 -0.09108 0.00000 -0.08958 0.88468 D12 2.97657 0.00005 -0.05941 0.00000 -0.05764 2.91892 D13 0.88724 0.00029 -0.05460 0.00000 -0.05496 0.83228 D14 -1.17884 -0.00051 -0.06017 0.00000 -0.05944 -1.23829 D15 0.94773 -0.00011 -0.05011 0.00000 -0.04795 0.89978 D16 -1.14160 0.00012 -0.04530 0.00000 -0.04527 -1.18686 D17 3.07551 -0.00068 -0.05087 0.00000 -0.04975 3.02576 D18 -1.25316 -0.00049 0.04538 0.00000 0.04577 -1.20739 D19 0.91712 0.00031 0.03781 0.00000 0.03628 0.95340 D20 2.98655 0.00096 0.05137 0.00000 0.05251 3.03906 D21 3.00558 -0.00164 -0.26616 0.00000 -0.26686 2.73873 D22 -0.19087 0.00015 -0.26156 0.00000 -0.26122 -0.45210 D23 -1.17019 -0.00100 -0.27429 0.00000 -0.27374 -1.44393 D24 1.91654 0.00079 -0.26969 0.00000 -0.26810 1.64843 D25 0.82827 -0.00013 -0.26087 0.00000 -0.26131 0.56696 D26 -2.36818 0.00166 -0.25627 0.00000 -0.25568 -2.62386 D27 3.09454 -0.00090 0.06131 0.00000 0.05983 -3.12881 D28 -0.09961 0.00092 0.06613 0.00000 0.06564 -0.03397 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.719930 0.001800 NO RMS Displacement 0.163515 0.001200 NO Predicted change in Energy=-8.142924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854632 0.817583 -1.194390 2 6 0 -1.469598 1.584938 -0.050138 3 6 0 -0.411168 2.249525 0.834611 4 6 0 0.377338 1.250888 1.669962 5 8 0 1.503542 1.423852 2.144934 6 8 0 0.243390 1.066990 -1.720806 7 8 0 -1.682855 -0.198196 -1.631110 8 8 0 -0.353270 0.087944 1.910195 9 1 0 -1.322595 -0.629524 -2.439489 10 1 0 0.165123 -0.537693 2.458414 11 16 0 -2.688235 2.882269 -0.775443 12 1 0 -1.720064 3.681666 -1.342630 13 1 0 -2.100100 0.919099 0.537499 14 1 0 -0.906782 2.940862 1.525214 15 1 0 0.306707 2.831836 0.254005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508751 0.000000 3 C 2.522689 1.531250 0.000000 4 C 3.148018 2.545880 1.522114 0.000000 5 O 4.132751 3.699169 2.462682 1.234444 0.000000 6 O 1.242968 2.448209 2.890845 3.398392 4.081578 7 O 1.381479 2.392597 3.699771 4.152266 5.200257 8 O 3.228341 2.707412 2.415091 1.394252 2.299458 9 H 1.965548 3.261051 4.454138 4.828386 5.763709 10 H 4.027363 3.670246 3.276802 1.966142 2.395265 11 S 2.792945 1.922033 2.859663 4.247252 5.312869 12 H 2.995650 2.475790 2.916267 4.402669 5.258561 13 H 2.135635 1.089124 2.170437 2.744131 3.978047 14 H 3.450692 2.153375 1.095679 2.127423 2.914625 15 H 2.739301 2.191465 1.091575 2.123517 2.643946 6 7 8 9 10 6 O 0.000000 7 O 2.306331 0.000000 8 O 3.807716 3.793483 0.000000 9 H 2.418052 0.984534 4.513767 0.000000 10 H 4.477389 4.500498 0.980152 5.119686 0.000000 11 S 3.575384 3.351450 4.524705 4.119066 5.504146 12 H 3.291611 3.890750 5.036252 4.466256 5.983716 13 H 3.257877 2.474936 2.372030 3.444591 3.308080 14 H 3.920578 4.518667 2.931506 5.351581 3.757684 15 H 2.649258 4.085720 3.272229 4.678734 4.029044 11 12 13 14 15 11 S 0.000000 12 H 1.377712 0.000000 13 H 2.433877 3.363196 0.000000 14 H 2.910331 3.071603 2.546981 0.000000 15 H 3.167331 2.716478 3.087338 1.760799 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784715 1.073168 0.249614 2 6 0 -0.500857 -0.294120 -0.321594 3 6 0 0.694205 -0.967624 0.358808 4 6 0 2.024940 -0.323835 -0.003835 5 8 0 3.065049 -0.372927 0.659199 6 8 0 -0.514426 1.440681 1.405835 7 8 0 -1.428867 1.884357 -0.664457 8 8 0 1.971802 0.307099 -1.246025 9 1 0 -1.700372 2.737577 -0.255058 10 1 0 2.839529 0.705348 -1.467714 11 16 0 -2.090648 -1.361805 -0.157805 12 1 0 -2.048650 -1.465276 1.215374 13 1 0 -0.337612 -0.213314 -1.395378 14 1 0 0.737658 -2.016860 0.046193 15 1 0 0.609927 -0.957797 1.447080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8168173 0.9135754 0.7580552 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.1640434264 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.983797369 A.U. after 16 cycles Convg = 0.6540D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000924543 -0.001131232 -0.005091866 2 6 -0.001796345 0.004192052 0.001086240 3 6 0.000621269 -0.002641425 0.002715312 4 6 -0.002282630 0.001980357 0.001316093 5 8 0.001604594 0.000432679 -0.000092560 6 8 -0.001675180 -0.001420556 0.000487649 7 8 0.000946019 0.000752116 -0.000540507 8 8 0.000523838 0.002113614 -0.002438992 9 1 0.000562952 -0.000701342 0.000732313 10 1 0.001504782 -0.002937409 0.002567903 11 16 -0.000235770 -0.001404610 0.001256040 12 1 0.000880150 0.000429874 -0.000548674 13 1 -0.002130853 0.000254737 -0.001197001 14 1 -0.000434689 0.000093953 0.001797760 15 1 0.000987320 -0.000012808 -0.002049710 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091866 RMS 0.001727301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004517577 RMS 0.001172421 Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 43 ITU= 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00128 0.00345 0.00649 0.01113 Eigenvalues --- 0.01958 0.02081 0.02966 0.04162 0.04603 Eigenvalues --- 0.05106 0.05657 0.06098 0.07850 0.08502 Eigenvalues --- 0.12156 0.13587 0.14973 0.15763 0.17596 Eigenvalues --- 0.18558 0.21073 0.25027 0.25081 0.25443 Eigenvalues --- 0.26757 0.28127 0.28836 0.29647 0.34857 Eigenvalues --- 0.36525 0.36844 0.38012 0.41663 0.42775 Eigenvalues --- 0.54767 0.55602 0.79436 0.80886 RFO step: Lambda=-6.22543563D-04 EMin= 8.28323051D-04 Quartic linear search produced a step of -0.10683. Iteration 1 RMS(Cart)= 0.04265971 RMS(Int)= 0.00078362 Iteration 2 RMS(Cart)= 0.00100494 RMS(Int)= 0.00004799 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85113 0.00452 0.00070 0.00590 0.00665 2.85777 R2 2.34887 -0.00197 -0.00008 -0.00025 -0.00032 2.34855 R3 2.61062 -0.00141 -0.00002 -0.00518 -0.00515 2.60546 R4 2.89364 0.00182 0.00026 0.00471 0.00499 2.89864 R5 3.63212 -0.00133 0.00023 0.00033 0.00056 3.63268 R6 2.05815 0.00058 0.00016 0.00010 0.00026 2.05841 R7 2.87638 -0.00165 -0.00044 -0.00224 -0.00268 2.87370 R8 2.07053 0.00139 0.00022 0.00037 0.00059 2.07112 R9 2.06278 0.00173 0.00026 0.00211 0.00237 2.06515 R10 2.33276 0.00149 0.00004 0.00111 0.00116 2.33392 R11 2.63475 -0.00036 0.00016 -0.00076 -0.00061 2.63415 R12 1.86050 -0.00009 0.00001 0.00025 0.00026 1.86076 R13 8.50471 0.00086 0.04076 -0.16288 -0.12223 8.38248 R14 1.85222 0.00344 0.00068 0.00169 0.00245 1.85467 R15 4.48249 0.00151 0.00558 0.10383 0.10951 4.59200 R16 2.60350 0.00110 0.00026 0.00141 0.00168 2.60518 A1 2.18856 0.00102 -0.00034 -0.00214 -0.00251 2.18605 A2 1.94911 0.00036 0.00053 0.00541 0.00598 1.95510 A3 2.14511 -0.00133 -0.00017 -0.00309 -0.00330 2.14181 A4 1.95757 0.00034 0.00098 -0.00169 -0.00058 1.95699 A5 1.89181 0.00043 -0.00183 0.00786 0.00596 1.89777 A6 1.91158 -0.00070 0.00078 -0.00770 -0.00690 1.90468 A7 1.94265 0.00008 -0.00034 -0.00436 -0.00475 1.93791 A8 1.93236 0.00004 0.00094 0.00830 0.00921 1.94157 A9 1.82266 -0.00024 -0.00071 -0.00257 -0.00323 1.81943 A10 1.97189 0.00143 0.00125 0.01073 0.01209 1.98398 A11 1.90220 -0.00005 -0.00077 0.00322 0.00240 1.90459 A12 1.95928 -0.00103 -0.00076 -0.01584 -0.01664 1.94264 A13 1.87798 -0.00075 -0.00061 -0.00030 -0.00105 1.87693 A14 1.87677 -0.00045 -0.00022 -0.00030 -0.00047 1.87630 A15 1.87144 0.00083 0.00114 0.00268 0.00383 1.87527 A16 2.20414 0.00009 0.00073 -0.00521 -0.00450 2.19965 A17 1.95018 -0.00127 -0.00067 0.00281 0.00216 1.95234 A18 2.12780 0.00124 -0.00005 0.00261 0.00254 2.13033 A19 1.94155 -0.00004 -0.00029 0.00256 0.00227 1.94382 A20 1.93011 0.00176 -0.00014 0.01232 0.01212 1.94224 A21 1.67241 -0.00045 -0.00016 -0.00278 -0.00294 1.66947 D1 -0.47471 0.00007 -0.00104 -0.02219 -0.02321 -0.49792 D2 1.67711 0.00070 -0.00212 -0.02329 -0.02541 1.65170 D3 -2.62751 0.00029 -0.00353 -0.02612 -0.02964 -2.65715 D4 2.69668 -0.00152 -0.00163 -0.02879 -0.03035 2.66633 D5 -1.43469 -0.00088 -0.00271 -0.02989 -0.03255 -1.46724 D6 0.54388 -0.00130 -0.00412 -0.03273 -0.03678 0.50710 D7 3.03103 0.00180 0.00119 0.02879 0.02996 3.06098 D8 -0.08163 0.00021 0.00062 0.02237 0.02302 -0.05862 D9 -1.24130 0.00094 -0.00564 0.05017 0.04446 -1.19683 D10 2.95525 0.00100 -0.00513 0.04153 0.03633 2.99158 D11 0.88468 0.00064 -0.00557 0.04583 0.04021 0.92489 D12 2.91892 0.00009 -0.00372 0.04434 0.04059 2.95951 D13 0.83228 0.00015 -0.00321 0.03569 0.03246 0.86474 D14 -1.23829 -0.00021 -0.00365 0.04000 0.03633 -1.20195 D15 0.89978 0.00031 -0.00321 0.04505 0.04182 0.94160 D16 -1.18686 0.00037 -0.00270 0.03641 0.03369 -1.15317 D17 3.02576 0.00001 -0.00314 0.04072 0.03757 3.06332 D18 -1.20739 -0.00034 0.00266 0.01554 0.01818 -1.18921 D19 0.95340 0.00044 0.00241 0.01598 0.01841 0.97181 D20 3.03906 0.00038 0.00293 0.02209 0.02502 3.06408 D21 2.73873 -0.00052 -0.01575 0.04671 0.03098 2.76970 D22 -0.45210 0.00078 -0.01558 0.05162 0.03598 -0.41612 D23 -1.44393 -0.00020 -0.01636 0.05714 0.04080 -1.40313 D24 1.64843 0.00110 -0.01620 0.06204 0.04580 1.69424 D25 0.56696 0.00017 -0.01546 0.05995 0.04448 0.61145 D26 -2.62386 0.00146 -0.01530 0.06486 0.04949 -2.57437 D27 -3.12881 -0.00071 0.00380 0.00134 0.00521 -3.12361 D28 -0.03397 0.00049 0.00398 0.00574 0.00975 -0.02422 Item Value Threshold Converged? Maximum Force 0.004518 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.124805 0.001800 NO RMS Displacement 0.042680 0.001200 NO Predicted change in Energy=-3.367849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867820 0.814240 -1.180735 2 6 0 -1.487687 1.602935 -0.049063 3 6 0 -0.428565 2.253309 0.849881 4 6 0 0.377311 1.254133 1.665188 5 8 0 1.490332 1.452015 2.162571 6 8 0 0.233348 1.055254 -1.704077 7 8 0 -1.685159 -0.212427 -1.603665 8 8 0 -0.314492 0.058452 1.851743 9 1 0 -1.306306 -0.673235 -2.387059 10 1 0 0.206291 -0.573805 2.392370 11 16 0 -2.668203 2.925520 -0.792371 12 1 0 -1.673566 3.687760 -1.367023 13 1 0 -2.144219 0.949325 0.523870 14 1 0 -0.923075 2.931928 1.554247 15 1 0 0.278612 2.846635 0.264953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512269 0.000000 3 C 2.527304 1.533892 0.000000 4 C 3.137377 2.557057 1.520696 0.000000 5 O 4.140692 3.712506 2.459144 1.235056 0.000000 6 O 1.242797 2.449691 2.897613 3.378198 4.085143 7 O 1.378753 2.398192 3.698482 4.134003 5.199869 8 O 3.173848 2.715673 2.415395 1.393931 2.301308 9 H 1.964706 3.268039 4.451165 4.792705 5.747783 10 H 3.980887 3.683525 3.282513 1.974689 2.409464 11 S 2.801733 1.922330 2.857418 4.255383 5.310020 12 H 2.990158 2.473471 2.919305 4.395787 5.240881 13 H 2.133805 1.089263 2.179478 2.784533 4.018457 14 H 3.459448 2.157686 1.095990 2.125631 2.895640 15 H 2.744986 2.182935 1.092829 2.122843 2.648430 6 7 8 9 10 6 O 0.000000 7 O 2.301687 0.000000 8 O 3.733309 3.727190 0.000000 9 H 2.413436 0.984672 4.414352 0.000000 10 H 4.408565 4.435817 0.981449 5.014059 0.000000 11 S 3.570448 3.386929 4.555367 4.165193 5.536296 12 H 3.268029 3.907377 5.037798 4.493732 5.985636 13 H 3.260030 2.467147 2.429979 3.436322 3.366914 14 H 3.933941 4.521078 2.952242 5.355180 3.777311 15 H 2.662363 4.087296 3.262458 4.683441 4.028714 11 12 13 14 15 11 S 0.000000 12 H 1.378599 0.000000 13 H 2.431542 3.360955 0.000000 14 H 2.924402 3.109395 2.546288 0.000000 15 H 3.131753 2.679895 3.088192 1.764541 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767213 1.071499 0.265049 2 6 0 -0.517789 -0.290428 -0.343144 3 6 0 0.680918 -0.999487 0.299634 4 6 0 2.017539 -0.346158 -0.015200 5 8 0 3.058083 -0.468901 0.638684 6 8 0 -0.487841 1.398431 1.431073 7 8 0 -1.379393 1.930044 -0.623261 8 8 0 1.968188 0.394285 -1.195180 9 1 0 -1.603374 2.788529 -0.196160 10 1 0 2.839019 0.798603 -1.398706 11 16 0 -2.115985 -1.344932 -0.172426 12 1 0 -2.057793 -1.458489 1.200256 13 1 0 -0.381951 -0.181741 -1.418425 14 1 0 0.724379 -2.032473 -0.064022 15 1 0 0.582440 -1.038936 1.387302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8126283 0.9196598 0.7558106 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.4093476251 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8041. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984273936 A.U. after 14 cycles Convg = 0.4894D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8041. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.001771869 0.000353277 -0.003529333 2 6 -0.001648483 0.002478541 0.001074103 3 6 -0.000179490 -0.002202062 0.000019126 4 6 -0.001000688 0.000345739 0.001482088 5 8 0.000687428 0.000214369 -0.000018989 6 8 -0.000877886 -0.000795386 0.000441511 7 8 -0.000666616 -0.000226463 -0.000164744 8 8 -0.000169394 0.001819841 -0.002030062 9 1 0.000421187 -0.000066720 0.000619490 10 1 0.001588902 -0.001385706 0.001543243 11 16 0.000527361 -0.001629556 0.000906656 12 1 0.000438287 0.000340322 -0.000417934 13 1 -0.001584285 0.000334243 -0.000419203 14 1 -0.000360300 0.000232969 0.001087437 15 1 0.001052109 0.000186593 -0.000593388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529333 RMS 0.001167368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002383491 RMS 0.000718024 Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 43 44 DE= -4.77D-04 DEPred=-3.37D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.3456D+00 7.3399D-01 Trust test= 1.42D+00 RLast= 2.45D-01 DXMaxT set to 8.00D-01 ITU= 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00137 0.00324 0.00615 0.00891 Eigenvalues --- 0.01915 0.02002 0.02913 0.04159 0.04606 Eigenvalues --- 0.04754 0.05634 0.06037 0.08100 0.08483 Eigenvalues --- 0.12256 0.14014 0.14559 0.15746 0.18205 Eigenvalues --- 0.18603 0.21239 0.24553 0.25042 0.25127 Eigenvalues --- 0.26736 0.28225 0.28747 0.29680 0.33447 Eigenvalues --- 0.36241 0.36861 0.37326 0.41510 0.42057 Eigenvalues --- 0.53912 0.55530 0.79344 0.80322 RFO step: Lambda=-5.60473162D-04 EMin= 6.90062109D-04 Quartic linear search produced a step of 1.26421. Iteration 1 RMS(Cart)= 0.13441696 RMS(Int)= 0.02100596 Iteration 2 RMS(Cart)= 0.02449169 RMS(Int)= 0.00206611 Iteration 3 RMS(Cart)= 0.00029201 RMS(Int)= 0.00205359 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00205359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85777 0.00238 0.00840 -0.00005 0.00884 2.86662 R2 2.34855 -0.00112 -0.00041 0.00006 -0.00035 2.34819 R3 2.60546 -0.00002 -0.00651 0.00193 -0.00385 2.60162 R4 2.89864 0.00061 0.00631 -0.00884 -0.00493 2.89370 R5 3.63268 -0.00167 0.00071 -0.00354 -0.00283 3.62985 R6 2.05841 0.00058 0.00033 0.00053 0.00034 2.05875 R7 2.87370 -0.00081 -0.00339 -0.00219 -0.00966 2.86404 R8 2.07112 0.00101 0.00074 0.00258 0.00333 2.07445 R9 2.06515 0.00110 0.00300 0.00298 0.00598 2.07112 R10 2.33392 0.00065 0.00146 0.00062 0.00209 2.33600 R11 2.63415 -0.00114 -0.00077 -0.00588 -0.00710 2.62705 R12 1.86076 -0.00030 0.00033 -0.00064 -0.00031 1.86045 R13 8.38248 0.00053 -0.15452 -0.16410 -0.32005 8.06243 R14 1.85467 0.00218 0.00310 0.00212 0.00635 1.86102 R15 4.59200 0.00092 0.13844 0.08635 0.23038 4.82238 R16 2.60518 0.00068 0.00212 0.00063 0.00275 2.60792 A1 2.18605 0.00100 -0.00318 0.00285 -0.00055 2.18550 A2 1.95510 -0.00092 0.00756 -0.00644 0.00150 1.95660 A3 2.14181 -0.00006 -0.00417 0.00354 -0.00085 2.14096 A4 1.95699 0.00027 -0.00073 0.00147 0.00315 1.96014 A5 1.89777 -0.00020 0.00753 0.00004 0.00596 1.90373 A6 1.90468 -0.00014 -0.00872 -0.00412 -0.01293 1.89175 A7 1.93791 0.00037 -0.00600 -0.00131 -0.00730 1.93060 A8 1.94157 -0.00013 0.01165 0.00603 0.01485 1.95642 A9 1.81943 -0.00021 -0.00408 -0.00256 -0.00448 1.81495 A10 1.98398 0.00096 0.01529 0.00386 0.01115 1.99514 A11 1.90459 -0.00038 0.00303 0.00460 0.01005 1.91464 A12 1.94264 0.00020 -0.02103 0.00788 -0.01144 1.93120 A13 1.87693 -0.00030 -0.00133 0.00105 0.00053 1.87747 A14 1.87630 -0.00085 -0.00060 -0.00940 -0.00587 1.87043 A15 1.87527 0.00034 0.00484 -0.00910 -0.00527 1.87000 A16 2.19965 0.00016 -0.00568 -0.00625 -0.00869 2.19096 A17 1.95234 -0.00079 0.00273 0.00363 -0.00025 1.95209 A18 2.13033 0.00066 0.00321 0.00282 0.00928 2.13962 A19 1.94382 -0.00056 0.00288 -0.00434 -0.00147 1.94236 A20 1.94224 -0.00034 0.01533 -0.01048 0.00363 1.94587 A21 1.66947 0.00016 -0.00371 0.00385 0.00013 1.66961 D1 -0.49792 0.00007 -0.02934 0.07111 0.04103 -0.45689 D2 1.65170 0.00058 -0.03213 0.07046 0.03808 1.68978 D3 -2.65715 0.00015 -0.03747 0.06534 0.02921 -2.62794 D4 2.66633 -0.00086 -0.03837 0.07350 0.03512 2.70145 D5 -1.46724 -0.00035 -0.04115 0.07285 0.03217 -1.43507 D6 0.50710 -0.00078 -0.04650 0.06773 0.02330 0.53040 D7 3.06098 0.00100 0.03787 -0.00359 0.03393 3.09491 D8 -0.05862 0.00008 0.02910 -0.00126 0.02819 -0.03043 D9 -1.19683 0.00042 0.05621 0.05751 0.11170 -1.08513 D10 2.99158 0.00045 0.04593 0.05040 0.09627 3.08785 D11 0.92489 0.00015 0.05083 0.05394 0.10341 1.02830 D12 2.95951 0.00022 0.05132 0.05736 0.10706 3.06658 D13 0.86474 0.00025 0.04103 0.05025 0.09163 0.95637 D14 -1.20195 -0.00005 0.04593 0.05379 0.09877 -1.10318 D15 0.94160 0.00033 0.05287 0.05764 0.10807 1.04968 D16 -1.15317 0.00036 0.04259 0.05052 0.09264 -1.06053 D17 3.06332 0.00007 0.04749 0.05406 0.09978 -3.12008 D18 -1.18921 -0.00015 0.02298 -0.01804 0.00438 -1.18483 D19 0.97181 0.00030 0.02328 -0.01703 0.00757 0.97939 D20 3.06408 0.00021 0.03163 -0.01204 0.01882 3.08290 D21 2.76970 0.00006 0.03916 0.15508 0.19453 2.96424 D22 -0.41612 0.00095 0.04549 0.16032 0.20480 -0.21131 D23 -1.40313 -0.00002 0.05158 0.16406 0.21485 -1.18827 D24 1.69424 0.00086 0.05791 0.16930 0.22512 1.91936 D25 0.61145 -0.00021 0.05624 0.14931 0.20610 0.81754 D26 -2.57437 0.00067 0.06256 0.15456 0.21637 -2.35801 D27 -3.12361 -0.00056 0.00658 -0.01549 -0.00787 -3.13148 D28 -0.02422 0.00027 0.01233 -0.01075 0.00153 -0.02269 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.525480 0.001800 NO RMS Displacement 0.146230 0.001200 NO Predicted change in Energy=-4.395050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891476 0.771277 -1.108355 2 6 0 -1.519535 1.636686 -0.032371 3 6 0 -0.472523 2.275675 0.884299 4 6 0 0.363424 1.281336 1.664991 5 8 0 1.374212 1.552613 2.322871 6 8 0 0.255322 0.914860 -1.564772 7 8 0 -1.752595 -0.205149 -1.556035 8 8 0 -0.163924 -0.003182 1.597895 9 1 0 -1.348571 -0.732219 -2.282823 10 1 0 0.378010 -0.643093 2.114298 11 16 0 -2.603079 2.986378 -0.865361 12 1 0 -1.550228 3.675940 -1.431535 13 1 0 -2.234580 1.030299 0.522507 14 1 0 -0.968117 2.933765 1.609806 15 1 0 0.220462 2.896851 0.305413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516948 0.000000 3 C 2.531680 1.531282 0.000000 4 C 3.086484 2.559852 1.515584 0.000000 5 O 4.185349 3.732025 2.450049 1.236160 0.000000 6 O 1.242610 2.453447 2.894740 3.252285 4.095414 7 O 1.376717 2.401713 3.707870 4.130639 5.283234 8 O 2.907389 2.680414 2.407829 1.390174 2.304767 9 H 1.961838 3.271921 4.454833 4.750848 5.817767 10 H 3.741328 3.661456 3.279560 1.976239 2.420134 11 S 2.809858 1.920835 2.847047 4.255583 5.295220 12 H 2.995909 2.473289 2.912950 4.357139 5.211184 13 H 2.128552 1.089443 2.187853 2.849195 4.066633 14 H 3.474281 2.164076 1.097751 2.122868 2.811147 15 H 2.784460 2.174789 1.095992 2.116312 2.684819 6 7 8 9 10 6 O 0.000000 7 O 2.299180 0.000000 8 O 3.319794 3.537223 0.000000 9 H 2.408513 0.984509 4.122481 0.000000 10 H 3.997228 4.266453 0.984810 4.724796 0.000000 11 S 3.598724 3.374344 4.577617 4.172643 5.562223 12 H 3.301716 3.888355 4.963389 4.494132 5.911437 13 H 3.251103 2.465558 2.551894 3.429483 3.487072 14 H 3.956100 4.526670 3.045083 5.360666 3.854930 15 H 2.725270 4.120722 3.198196 4.725566 3.978454 11 12 13 14 15 11 S 0.000000 12 H 1.380052 0.000000 13 H 2.426564 3.359469 0.000000 14 H 2.966871 3.184248 2.531666 0.000000 15 H 3.057959 2.599868 3.091663 1.765085 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712809 1.060241 0.273583 2 6 0 -0.541786 -0.296334 -0.383372 3 6 0 0.661619 -1.063433 0.171785 4 6 0 1.995805 -0.382017 -0.057595 5 8 0 3.071348 -0.719134 0.449999 6 8 0 -0.323838 1.357541 1.415683 7 8 0 -1.380173 1.948911 -0.538969 8 8 0 1.890876 0.670263 -0.959969 9 1 0 -1.521839 2.811095 -0.085287 10 1 0 2.762182 1.103314 -1.112098 11 16 0 -2.155663 -1.312545 -0.154628 12 1 0 -2.030121 -1.461727 1.211582 13 1 0 -0.473051 -0.150224 -1.460782 14 1 0 0.712973 -2.057137 -0.291866 15 1 0 0.557791 -1.215993 1.252129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8528670 0.9506193 0.7491689 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.1873368486 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8052. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984581106 A.U. after 16 cycles Convg = 0.3223D-08 -V/T = 2.0191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1584 LenP2D= 8052. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.002789124 0.001739028 -0.001389783 2 6 -0.001870740 0.000610999 -0.001950036 3 6 -0.000069846 0.000924115 -0.001540124 4 6 0.000680223 0.000408624 0.002030950 5 8 -0.000292510 -0.001162166 -0.000221215 6 8 -0.001099438 0.000115414 0.000152282 7 8 -0.001287432 -0.000800824 0.000100252 8 8 0.001460243 -0.001448872 0.001751864 9 1 0.000176588 0.000216348 0.000359372 10 1 0.000059945 0.000486956 -0.000419880 11 16 0.000277772 -0.001095373 0.000494143 12 1 -0.000040639 0.000007176 -0.000051892 13 1 -0.001291814 0.000429201 0.000557976 14 1 0.000094621 -0.000228581 -0.000614893 15 1 0.000413903 -0.000202045 0.000740984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789124 RMS 0.001013796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002241394 RMS 0.000672859 Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 44 45 DE= -3.07D-04 DEPred=-4.40D-04 R= 6.99D-01 SS= 1.41D+00 RLast= 7.24D-01 DXNew= 1.3456D+00 2.1725D+00 Trust test= 6.99D-01 RLast= 7.24D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00111 0.00202 0.00402 0.00573 0.00809 Eigenvalues --- 0.01868 0.02102 0.02901 0.04108 0.04479 Eigenvalues --- 0.04623 0.05541 0.05930 0.08199 0.08440 Eigenvalues --- 0.11906 0.13816 0.14353 0.15717 0.18215 Eigenvalues --- 0.18584 0.20526 0.24423 0.25029 0.25214 Eigenvalues --- 0.26531 0.28638 0.28901 0.29669 0.33633 Eigenvalues --- 0.36670 0.36876 0.37259 0.41264 0.42103 Eigenvalues --- 0.53969 0.55604 0.79269 0.80320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-9.59815190D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61489 0.38511 Iteration 1 RMS(Cart)= 0.07106701 RMS(Int)= 0.00285099 Iteration 2 RMS(Cart)= 0.00394619 RMS(Int)= 0.00051819 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00051814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051814 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86662 -0.00006 -0.00341 0.00792 0.00474 2.87136 R2 2.34819 -0.00106 0.00014 -0.00341 -0.00328 2.34491 R3 2.60162 0.00077 0.00148 0.00491 0.00665 2.60827 R4 2.89370 0.00096 0.00190 0.00415 0.00668 2.90039 R5 3.62985 -0.00109 0.00109 -0.01435 -0.01326 3.61659 R6 2.05875 0.00077 -0.00013 0.00212 0.00200 2.06075 R7 2.86404 0.00224 0.00372 0.00523 0.00962 2.87366 R8 2.07445 -0.00059 -0.00128 0.00174 0.00046 2.07491 R9 2.07112 -0.00024 -0.00230 0.00341 0.00111 2.07223 R10 2.33600 -0.00061 -0.00080 0.00185 0.00105 2.33705 R11 2.62705 0.00023 0.00273 -0.00523 -0.00254 2.62451 R12 1.86045 -0.00031 0.00012 -0.00057 -0.00045 1.86000 R13 8.06243 0.00036 0.12325 -0.10238 0.02028 8.08271 R14 1.86102 -0.00079 -0.00245 0.00529 0.00331 1.86433 R15 4.82238 0.00137 -0.08872 0.13296 0.04401 4.86639 R16 2.60792 -0.00001 -0.00106 0.00166 0.00060 2.60852 A1 2.18550 0.00060 0.00021 0.00785 0.00790 2.19340 A2 1.95660 -0.00124 -0.00058 -0.01096 -0.01130 1.94529 A3 2.14096 0.00065 0.00033 0.00335 0.00352 2.14449 A4 1.96014 -0.00037 -0.00121 -0.00284 -0.00339 1.95676 A5 1.90373 -0.00068 -0.00229 0.00082 -0.00181 1.90192 A6 1.89175 0.00099 0.00498 0.00255 0.00743 1.89918 A7 1.93060 0.00135 0.00281 0.00436 0.00670 1.93731 A8 1.95642 -0.00106 -0.00572 0.00567 0.00010 1.95652 A9 1.81495 -0.00022 0.00173 -0.01118 -0.00941 1.80553 A10 1.99514 -0.00004 -0.00430 0.02264 0.02090 2.01603 A11 1.91464 -0.00025 -0.00387 -0.00384 -0.00819 1.90645 A12 1.93120 0.00068 0.00441 0.00337 0.00701 1.93821 A13 1.87747 -0.00017 -0.00020 -0.00749 -0.00852 1.86894 A14 1.87043 -0.00014 0.00226 -0.01353 -0.01216 1.85827 A15 1.87000 -0.00010 0.00203 -0.00299 -0.00070 1.86930 A16 2.19096 0.00106 0.00335 -0.00613 -0.00360 2.18736 A17 1.95209 0.00031 0.00010 0.00953 0.01122 1.96331 A18 2.13962 -0.00137 -0.00357 -0.00294 -0.00733 2.13228 A19 1.94236 -0.00054 0.00057 -0.00512 -0.00456 1.93780 A20 1.94587 -0.00023 -0.00140 -0.00532 -0.00717 1.93870 A21 1.66961 0.00014 -0.00005 0.00295 0.00290 1.67250 D1 -0.45689 -0.00085 -0.01580 -0.09985 -0.11526 -0.57216 D2 1.68978 0.00013 -0.01467 -0.09562 -0.11030 1.57948 D3 -2.62794 0.00004 -0.01125 -0.10700 -0.11845 -2.74639 D4 2.70145 -0.00110 -0.01352 -0.11592 -0.12876 2.57269 D5 -1.43507 -0.00012 -0.01239 -0.11170 -0.12379 -1.55886 D6 0.53040 -0.00021 -0.00897 -0.12308 -0.13195 0.39845 D7 3.09491 0.00027 -0.01307 0.04875 0.03551 3.13043 D8 -0.03043 0.00002 -0.01086 0.03309 0.02241 -0.00802 D9 -1.08513 -0.00081 -0.04302 0.00501 -0.03845 -1.12358 D10 3.08785 -0.00037 -0.03707 0.00198 -0.03560 3.05225 D11 1.02830 -0.00050 -0.03982 0.00598 -0.03389 0.99441 D12 3.06658 -0.00064 -0.04123 0.00280 -0.03856 3.02802 D13 0.95637 -0.00020 -0.03529 -0.00023 -0.03571 0.92066 D14 -1.10318 -0.00034 -0.03804 0.00378 -0.03400 -1.13718 D15 1.04968 -0.00057 -0.04162 0.01045 -0.03115 1.01852 D16 -1.06053 -0.00013 -0.03568 0.00742 -0.02830 -1.08884 D17 -3.12008 -0.00027 -0.03843 0.01143 -0.02659 3.13651 D18 -1.18483 0.00028 -0.00169 0.05685 0.05499 -1.12984 D19 0.97939 0.00026 -0.00292 0.05676 0.05397 1.03336 D20 3.08290 -0.00044 -0.00725 0.05918 0.05198 3.13488 D21 2.96424 0.00018 -0.07492 -0.00655 -0.08150 2.88273 D22 -0.21131 0.00037 -0.07887 0.00868 -0.07047 -0.28179 D23 -1.18827 -0.00029 -0.08274 -0.00206 -0.08460 -1.27288 D24 1.91936 -0.00011 -0.08670 0.01316 -0.07357 1.84579 D25 0.81754 -0.00056 -0.07937 -0.01585 -0.09532 0.72223 D26 -2.35801 -0.00038 -0.08332 -0.00062 -0.08429 -2.44229 D27 -3.13148 -0.00049 0.00303 -0.00715 -0.00373 -3.13522 D28 -0.02269 -0.00026 -0.00059 0.00747 0.00697 -0.01572 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.265102 0.001800 NO RMS Displacement 0.071687 0.001200 NO Predicted change in Energy=-3.302784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895048 0.819065 -1.163393 2 6 0 -1.520393 1.646311 -0.052824 3 6 0 -0.463818 2.254393 0.879674 4 6 0 0.361674 1.254569 1.674257 5 8 0 1.414758 1.510041 2.270254 6 8 0 0.198512 1.043784 -1.705058 7 8 0 -1.703194 -0.241830 -1.518994 8 8 0 -0.210621 -0.010721 1.693388 9 1 0 -1.296969 -0.767269 -2.245415 10 1 0 0.338072 -0.640425 2.218474 11 16 0 -2.613197 3.010165 -0.832810 12 1 0 -1.577812 3.684540 -1.448132 13 1 0 -2.236163 1.025877 0.487478 14 1 0 -0.958287 2.913466 1.605422 15 1 0 0.249288 2.870072 0.318509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519459 0.000000 3 C 2.533820 1.534818 0.000000 4 C 3.133891 2.584270 1.520674 0.000000 5 O 4.195543 3.745714 2.452920 1.236715 0.000000 6 O 1.240876 2.459176 2.930033 3.389812 4.183271 7 O 1.380235 2.397529 3.677062 4.086532 5.210477 8 O 3.052569 2.740531 2.420119 1.388828 2.299423 9 H 1.961827 3.268446 4.426144 4.711980 5.738542 10 H 3.884291 3.720463 3.288675 1.971732 2.405502 11 S 2.803969 1.913817 2.850197 4.268180 5.301301 12 H 2.959425 2.470741 2.950421 4.406323 5.245028 13 H 2.136992 1.090500 2.191866 2.865223 4.091690 14 H 3.472297 2.161348 1.097993 2.121079 2.836009 15 H 2.777079 2.183404 1.096579 2.111998 2.649021 6 7 8 9 10 6 O 0.000000 7 O 2.303021 0.000000 8 O 3.581732 3.549730 0.000000 9 H 2.410054 0.984272 4.155320 0.000000 10 H 4.272018 4.277185 0.986563 4.755602 0.000000 11 S 3.540222 3.445929 4.613003 4.242277 5.598851 12 H 3.192950 3.929011 5.039178 4.531350 5.984976 13 H 3.276458 2.432503 2.575184 3.400906 3.521306 14 H 3.974062 4.502527 3.019538 5.337739 3.832300 15 H 2.726304 4.107619 3.225023 4.711142 3.992660 11 12 13 14 15 11 S 0.000000 12 H 1.380371 0.000000 13 H 2.413030 3.353879 0.000000 14 H 2.948398 3.209760 2.538849 0.000000 15 H 3.088524 2.668834 3.099528 1.765295 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752006 1.061205 0.292233 2 6 0 -0.549378 -0.286714 -0.379191 3 6 0 0.660149 -1.040174 0.190905 4 6 0 2.010753 -0.380456 -0.039500 5 8 0 3.059358 -0.674108 0.546725 6 8 0 -0.495445 1.325207 1.477244 7 8 0 -1.273121 1.989576 -0.586185 8 8 0 1.963000 0.598011 -1.023962 9 1 0 -1.411269 2.857129 -0.142274 10 1 0 2.850050 1.007697 -1.160366 11 16 0 -2.149793 -1.320027 -0.195792 12 1 0 -2.093190 -1.423161 1.179556 13 1 0 -0.467706 -0.134552 -1.455930 14 1 0 0.708579 -2.040204 -0.259853 15 1 0 0.562775 -1.179131 1.274278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8102254 0.9330376 0.7485366 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.8441806232 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8034. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984637932 A.U. after 14 cycles Convg = 0.6169D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8034. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.001828247 -0.000702481 0.001938464 2 6 0.000987396 -0.000979514 -0.000187546 3 6 0.000968204 0.001288778 0.000376581 4 6 0.000370988 0.000394446 -0.000504321 5 8 -0.000604817 -0.000000573 0.000146211 6 8 0.000098151 0.000242828 0.000083668 7 8 0.000761757 0.000305450 -0.000341748 8 8 0.000772521 -0.001867258 0.000813592 9 1 -0.000273461 -0.000027890 -0.000686930 10 1 -0.001053004 0.001119339 -0.000973043 11 16 0.000235588 0.000520862 -0.000615923 12 1 -0.000211476 0.000061096 0.000111771 13 1 0.000573853 -0.000222267 0.000294460 14 1 0.000058769 0.000066477 -0.000508141 15 1 -0.000856222 -0.000199291 0.000052905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938464 RMS 0.000745053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001861743 RMS 0.000492149 Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 DE= -5.68D-05 DEPred=-3.30D-04 R= 1.72D-01 Trust test= 1.72D-01 RLast= 3.93D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00268 0.00415 0.00580 0.00864 Eigenvalues --- 0.01917 0.02082 0.02887 0.04195 0.04545 Eigenvalues --- 0.04684 0.05566 0.05950 0.08270 0.08430 Eigenvalues --- 0.12005 0.14004 0.14320 0.15735 0.18259 Eigenvalues --- 0.18648 0.21110 0.24456 0.24971 0.25210 Eigenvalues --- 0.26731 0.28393 0.28791 0.29647 0.33591 Eigenvalues --- 0.36580 0.36889 0.37267 0.41463 0.41936 Eigenvalues --- 0.54128 0.55566 0.79154 0.80311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-4.54467373D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52479 0.33553 0.13968 Iteration 1 RMS(Cart)= 0.03548414 RMS(Int)= 0.00064153 Iteration 2 RMS(Cart)= 0.00090008 RMS(Int)= 0.00012456 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87136 -0.00116 -0.00349 -0.00009 -0.00360 2.86776 R2 2.34491 0.00009 0.00161 -0.00088 0.00073 2.34564 R3 2.60827 -0.00026 -0.00262 0.00039 -0.00226 2.60600 R4 2.90039 -0.00005 -0.00249 0.00140 -0.00093 2.89946 R5 3.61659 0.00061 0.00670 0.00088 0.00758 3.62417 R6 2.06075 -0.00008 -0.00100 0.00133 0.00036 2.06110 R7 2.87366 0.00003 -0.00322 0.00156 -0.00142 2.87224 R8 2.07491 -0.00032 -0.00068 -0.00022 -0.00091 2.07400 R9 2.07223 -0.00070 -0.00136 -0.00061 -0.00197 2.07026 R10 2.33705 -0.00044 -0.00079 -0.00068 -0.00147 2.33558 R11 2.62451 0.00082 0.00220 0.00019 0.00241 2.62691 R12 1.86000 0.00041 0.00026 0.00036 0.00062 1.86062 R13 8.08271 0.00006 0.03507 0.06557 0.10069 8.18340 R14 1.86433 -0.00186 -0.00246 -0.00206 -0.00457 1.85976 R15 4.86639 -0.00041 -0.05310 0.02018 -0.03323 4.83316 R16 2.60852 -0.00018 -0.00067 0.00036 -0.00031 2.60822 A1 2.19340 -0.00107 -0.00368 -0.00113 -0.00479 2.18861 A2 1.94529 0.00154 0.00516 0.00186 0.00701 1.95230 A3 2.14449 -0.00047 -0.00156 -0.00074 -0.00228 2.14221 A4 1.95676 0.00058 0.00117 0.00072 0.00178 1.95854 A5 1.90192 -0.00028 0.00003 -0.00335 -0.00324 1.89868 A6 1.89918 -0.00021 -0.00172 0.00468 0.00296 1.90214 A7 1.93731 -0.00051 -0.00217 0.00026 -0.00193 1.93538 A8 1.95652 0.00003 -0.00212 0.00015 -0.00181 1.95471 A9 1.80553 0.00036 0.00510 -0.00274 0.00224 1.80777 A10 2.01603 -0.00055 -0.01149 0.00674 -0.00422 2.01182 A11 1.90645 -0.00017 0.00249 -0.00274 -0.00042 1.90603 A12 1.93821 -0.00004 -0.00173 -0.00108 -0.00294 1.93526 A13 1.86894 0.00051 0.00398 -0.00116 0.00275 1.87169 A14 1.85827 0.00043 0.00660 0.00003 0.00643 1.86470 A15 1.86930 -0.00012 0.00107 -0.00235 -0.00119 1.86811 A16 2.18736 -0.00021 0.00293 0.00050 0.00322 2.19058 A17 1.96331 0.00043 -0.00530 0.00148 -0.00339 1.95992 A18 2.13228 -0.00023 0.00219 -0.00199 0.00000 2.13228 A19 1.93780 0.00042 0.00237 -0.00073 0.00164 1.93944 A20 1.93870 0.00015 0.00290 0.00263 0.00558 1.94428 A21 1.67250 0.00036 -0.00139 0.00086 -0.00053 1.67197 D1 -0.57216 0.00016 0.04904 0.01504 0.06414 -0.50801 D2 1.57948 -0.00030 0.04710 0.01348 0.06059 1.64007 D3 -2.74639 -0.00012 0.05221 0.01095 0.06307 -2.68332 D4 2.57269 0.00079 0.05628 0.01666 0.07297 2.64566 D5 -1.55886 0.00033 0.05433 0.01510 0.06942 -1.48944 D6 0.39845 0.00050 0.05945 0.01257 0.07190 0.47035 D7 3.13043 -0.00080 -0.02161 -0.00290 -0.02450 3.10593 D8 -0.00802 -0.00020 -0.01459 -0.00133 -0.01594 -0.02396 D9 -1.12358 -0.00007 0.00267 -0.02023 -0.01744 -1.14102 D10 3.05225 -0.00022 0.00347 -0.02127 -0.01780 3.03444 D11 0.99441 0.00006 0.00166 -0.01604 -0.01433 0.98008 D12 3.02802 0.00026 0.00337 -0.01660 -0.01313 3.01489 D13 0.92066 0.00010 0.00417 -0.01764 -0.01349 0.90716 D14 -1.13718 0.00038 0.00236 -0.01242 -0.01002 -1.14720 D15 1.01852 0.00011 -0.00029 -0.01344 -0.01359 1.00493 D16 -1.08884 -0.00004 0.00051 -0.01449 -0.01395 -1.10279 D17 3.13651 0.00024 -0.00130 -0.00926 -0.01048 3.12603 D18 -1.12984 -0.00021 -0.02675 -0.00730 -0.03403 -1.16387 D19 1.03336 -0.00002 -0.02670 -0.00854 -0.03531 0.99805 D20 3.13488 -0.00003 -0.02733 -0.00984 -0.03712 3.09776 D21 2.88273 0.00029 0.01156 0.03786 0.04941 2.93214 D22 -0.28179 0.00024 0.00488 0.03734 0.04228 -0.23951 D23 -1.27288 0.00009 0.01019 0.03789 0.04816 -1.22472 D24 1.84579 0.00004 0.00352 0.03738 0.04102 1.88681 D25 0.72223 0.00039 0.01651 0.03468 0.05112 0.77335 D26 -2.44229 0.00034 0.00983 0.03417 0.04399 -2.39830 D27 -3.13522 0.00001 0.00287 -0.00150 0.00133 -3.13389 D28 -0.01572 -0.00004 -0.00352 -0.00196 -0.00548 -0.02120 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.102593 0.001800 NO RMS Displacement 0.035486 0.001200 NO Predicted change in Energy=-1.410244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894296 0.798775 -1.152254 2 6 0 -1.514230 1.631457 -0.045327 3 6 0 -0.455569 2.257161 0.872218 4 6 0 0.364800 1.268689 1.684672 5 8 0 1.392792 1.537003 2.316161 6 8 0 0.222101 0.993020 -1.658862 7 8 0 -1.731537 -0.218372 -1.559912 8 8 0 -0.190325 -0.005757 1.681242 9 1 0 -1.332653 -0.731239 -2.299705 10 1 0 0.347073 -0.632940 2.216394 11 16 0 -2.619975 2.984497 -0.835692 12 1 0 -1.585784 3.682696 -1.425562 13 1 0 -2.221980 1.014036 0.509184 14 1 0 -0.947862 2.933047 1.583106 15 1 0 0.254246 2.859965 0.295166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517553 0.000000 3 C 2.533349 1.534326 0.000000 4 C 3.139155 2.579777 1.519923 0.000000 5 O 4.219675 3.746508 2.453576 1.235936 0.000000 6 O 1.241260 2.454781 2.909236 3.357913 4.179383 7 O 1.379038 2.400638 3.697515 4.139240 5.278893 8 O 3.028457 2.722909 2.417783 1.390103 2.299889 9 H 1.962076 3.270707 4.445324 4.770358 5.820583 10 H 3.865048 3.702340 3.286902 1.974647 2.410837 11 S 2.802777 1.917828 2.851425 4.266745 5.303934 12 H 2.978229 2.473408 2.930755 4.393832 5.241793 13 H 2.137629 1.090688 2.190288 2.852726 4.074952 14 H 3.469896 2.160254 1.097514 2.122141 2.822227 15 H 2.768154 2.180062 1.095535 2.115445 2.670381 6 7 8 9 10 6 O 0.000000 7 O 2.300862 0.000000 8 O 3.510548 3.595222 0.000000 9 H 2.408528 0.984599 4.204661 0.000000 10 H 4.204399 4.330470 0.984145 4.819366 0.000000 11 S 3.566649 3.401792 4.602149 4.196096 5.586094 12 H 3.249190 3.906101 5.020380 4.506775 5.968625 13 H 3.267170 2.457748 2.557600 3.424434 3.496730 14 H 3.955108 4.519308 3.036455 5.352688 3.846319 15 H 2.702729 4.106191 3.214220 4.706203 3.987495 11 12 13 14 15 11 S 0.000000 12 H 1.380209 0.000000 13 H 2.418638 3.357042 0.000000 14 H 2.940951 3.165596 2.541512 0.000000 15 H 3.091196 2.650188 3.095957 1.763291 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760995 1.058101 0.283146 2 6 0 -0.537535 -0.291102 -0.374641 3 6 0 0.676426 -1.026613 0.208008 4 6 0 2.019842 -0.361407 -0.042785 5 8 0 3.084647 -0.664308 0.506742 6 8 0 -0.454465 1.348523 1.450373 7 8 0 -1.372169 1.951135 -0.571667 8 8 0 1.943468 0.632560 -1.011590 9 1 0 -1.541203 2.811707 -0.124143 10 1 0 2.821111 1.049322 -1.168415 11 16 0 -2.130187 -1.342413 -0.184192 12 1 0 -2.049923 -1.469774 1.187782 13 1 0 -0.451089 -0.150258 -1.452737 14 1 0 0.727727 -2.035330 -0.221404 15 1 0 0.578097 -1.144210 1.292766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8262337 0.9326622 0.7450143 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0394023903 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8033. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984784662 A.U. after 13 cycles Convg = 0.7615D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8033. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000311127 -0.000171371 0.000504997 2 6 0.000017157 -0.000238125 -0.000108776 3 6 -0.000094883 0.000715918 -0.000054319 4 6 -0.000647676 -0.000473114 0.000187413 5 8 0.000193915 0.000251055 0.000037128 6 8 0.000232571 0.000188116 -0.000089676 7 8 -0.000054581 -0.000095578 -0.000024469 8 8 -0.000260965 -0.000357600 -0.000405105 9 1 -0.000100731 0.000129582 0.000019319 10 1 0.000359877 0.000167657 0.000099874 11 16 0.000342113 -0.000053021 0.000040331 12 1 -0.000086271 -0.000004384 -0.000000186 13 1 0.000160066 -0.000019209 -0.000095744 14 1 0.000164668 -0.000004274 -0.000056279 15 1 0.000085867 -0.000035653 -0.000054506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715918 RMS 0.000241579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000695556 RMS 0.000193340 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 DE= -1.47D-04 DEPred=-1.41D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.2631D+00 7.2185D-01 Trust test= 1.04D+00 RLast= 2.41D-01 DXMaxT set to 1.35D+00 ITU= 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00177 0.00430 0.00554 0.00821 Eigenvalues --- 0.01894 0.02094 0.02986 0.04088 0.04494 Eigenvalues --- 0.04652 0.05540 0.06013 0.08212 0.08506 Eigenvalues --- 0.12093 0.14165 0.14533 0.15736 0.18151 Eigenvalues --- 0.18633 0.21411 0.24706 0.25112 0.25394 Eigenvalues --- 0.26437 0.28398 0.28855 0.29679 0.33676 Eigenvalues --- 0.36612 0.36937 0.37249 0.41388 0.42064 Eigenvalues --- 0.54653 0.55550 0.79376 0.80451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 RFO step: Lambda=-7.98061039D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10125 -0.09574 0.15702 -0.16252 Iteration 1 RMS(Cart)= 0.03355463 RMS(Int)= 0.00083705 Iteration 2 RMS(Cart)= 0.00096506 RMS(Int)= 0.00030592 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00030592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86776 -0.00042 0.00110 -0.00272 -0.00162 2.86614 R2 2.34564 0.00028 0.00000 0.00014 0.00014 2.34578 R3 2.60600 0.00007 -0.00082 0.00051 -0.00031 2.60570 R4 2.89946 -0.00018 -0.00086 -0.00017 -0.00144 2.89802 R5 3.62417 -0.00020 0.00024 -0.00046 -0.00022 3.62395 R6 2.06110 -0.00014 0.00010 -0.00033 -0.00028 2.06083 R7 2.87224 0.00003 -0.00166 0.00192 -0.00032 2.87192 R8 2.07400 -0.00011 0.00045 -0.00126 -0.00081 2.07319 R9 2.07026 0.00006 0.00078 -0.00019 0.00059 2.07085 R10 2.33558 0.00023 0.00020 0.00018 0.00038 2.33596 R11 2.62691 0.00014 -0.00092 0.00052 -0.00045 2.62647 R12 1.86062 -0.00012 0.00001 -0.00033 -0.00032 1.86030 R13 8.18340 0.00001 -0.04171 -0.01859 -0.06030 8.12311 R14 1.85976 0.00014 0.00059 -0.00053 0.00006 1.85982 R15 4.83316 0.00000 0.03432 0.01094 0.04589 4.87905 R16 2.60822 -0.00007 0.00042 -0.00072 -0.00030 2.60792 A1 2.18861 -0.00010 -0.00053 0.00001 -0.00053 2.18808 A2 1.95230 -0.00010 0.00089 -0.00138 -0.00049 1.95181 A3 2.14221 0.00020 -0.00035 0.00134 0.00099 2.14319 A4 1.95854 0.00022 0.00067 -0.00005 0.00070 1.95923 A5 1.89868 -0.00002 0.00063 0.00013 0.00067 1.89935 A6 1.90214 -0.00015 -0.00176 -0.00025 -0.00200 1.90014 A7 1.93538 -0.00020 -0.00135 -0.00046 -0.00168 1.93369 A8 1.95471 0.00000 0.00223 0.00008 0.00199 1.95670 A9 1.80777 0.00014 -0.00055 0.00060 0.00025 1.80802 A10 2.01182 -0.00045 0.00150 -0.00092 -0.00086 2.01095 A11 1.90603 0.00012 0.00155 0.00186 0.00380 1.90983 A12 1.93526 0.00021 -0.00212 0.00176 0.00000 1.93526 A13 1.87169 0.00017 0.00032 0.00202 0.00262 1.87431 A14 1.86470 0.00005 -0.00037 -0.00216 -0.00192 1.86278 A15 1.86811 -0.00007 -0.00098 -0.00280 -0.00396 1.86414 A16 2.19058 -0.00053 -0.00111 -0.00235 -0.00293 2.18766 A17 1.95992 0.00056 -0.00032 0.00406 0.00266 1.96258 A18 2.13228 -0.00002 0.00147 -0.00158 0.00041 2.13270 A19 1.93944 0.00001 -0.00010 0.00039 0.00029 1.93973 A20 1.94428 -0.00070 0.00112 -0.00465 -0.00354 1.94074 A21 1.67197 0.00014 -0.00002 -0.00008 -0.00009 1.67188 D1 -0.50801 -0.00001 0.01253 -0.00386 0.00850 -0.49951 D2 1.64007 -0.00012 0.01172 -0.00438 0.00731 1.64738 D3 -2.68332 -0.00005 0.01048 -0.00375 0.00693 -2.67640 D4 2.64566 0.00013 0.01239 -0.00129 0.01093 2.65659 D5 -1.48944 0.00001 0.01157 -0.00182 0.00973 -1.47971 D6 0.47035 0.00009 0.01034 -0.00118 0.00935 0.47970 D7 3.10593 -0.00016 0.00323 -0.00552 -0.00230 3.10363 D8 -0.02396 -0.00003 0.00309 -0.00302 0.00007 -0.02389 D9 -1.14102 0.00008 0.01618 -0.00508 0.01099 -1.13003 D10 3.03444 0.00009 0.01365 -0.00848 0.00528 3.03972 D11 0.98008 -0.00002 0.01517 -0.00725 0.00780 0.98788 D12 3.01489 0.00009 0.01586 -0.00488 0.01084 3.02573 D13 0.90716 0.00009 0.01333 -0.00828 0.00513 0.91229 D14 -1.14720 -0.00002 0.01485 -0.00705 0.00765 -1.13955 D15 1.00493 0.00005 0.01602 -0.00538 0.01038 1.01531 D16 -1.10279 0.00005 0.01349 -0.00879 0.00467 -1.09812 D17 3.12603 -0.00006 0.01501 -0.00755 0.00719 3.13322 D18 -1.16387 -0.00007 -0.00243 -0.00127 -0.00371 -1.16758 D19 0.99805 0.00006 -0.00205 -0.00155 -0.00349 0.99455 D20 3.09776 0.00004 -0.00041 -0.00134 -0.00185 3.09591 D21 2.93214 0.00001 0.03617 0.02165 0.05785 2.98999 D22 -0.23951 0.00027 0.03718 0.02678 0.06390 -0.17561 D23 -1.22472 -0.00001 0.03933 0.02495 0.06414 -1.16058 D24 1.88681 0.00025 0.04034 0.03008 0.07019 1.95700 D25 0.77335 0.00001 0.03815 0.02166 0.05991 0.83326 D26 -2.39830 0.00027 0.03916 0.02679 0.06596 -2.33234 D27 -3.13389 -0.00019 -0.00117 -0.01016 -0.01130 3.13799 D28 -0.02120 0.00005 -0.00027 -0.00525 -0.00554 -0.02674 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.117070 0.001800 NO RMS Displacement 0.033515 0.001200 NO Predicted change in Energy=-3.343805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899183 0.789153 -1.136925 2 6 0 -1.518697 1.636009 -0.041753 3 6 0 -0.461831 2.262272 0.876207 4 6 0 0.355869 1.273747 1.690968 5 8 0 1.349707 1.555922 2.369713 6 8 0 0.225102 0.965797 -1.632601 7 8 0 -1.747593 -0.216561 -1.549281 8 8 0 -0.152460 -0.018076 1.623697 9 1 0 -1.349646 -0.738028 -2.283318 10 1 0 0.392114 -0.642856 2.154443 11 16 0 -2.608305 2.991724 -0.849471 12 1 0 -1.564405 3.679164 -1.434485 13 1 0 -2.234811 1.027804 0.511916 14 1 0 -0.950450 2.944592 1.582810 15 1 0 0.251389 2.861374 0.298908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516695 0.000000 3 C 2.532599 1.533565 0.000000 4 C 3.131608 2.578285 1.519754 0.000000 5 O 4.235794 3.748243 2.451767 1.236136 0.000000 6 O 1.241335 2.453734 2.906345 3.340366 4.198988 7 O 1.378875 2.399385 3.698755 4.140626 5.300328 8 O 2.971574 2.715939 2.419595 1.389867 2.300112 9 H 1.961993 3.269441 4.446641 4.769798 5.848026 10 H 3.814604 3.696985 3.286773 1.972178 2.407893 11 S 2.802685 1.917712 2.849108 4.265162 5.300050 12 H 2.980474 2.473111 2.926184 4.386564 5.241387 13 H 2.135307 1.090542 2.190908 2.856970 4.071743 14 H 3.470663 2.162059 1.097086 2.123651 2.799705 15 H 2.771197 2.179627 1.095847 2.114074 2.683048 6 7 8 9 10 6 O 0.000000 7 O 2.301399 0.000000 8 O 3.422578 3.556913 0.000000 9 H 2.409623 0.984429 4.149259 0.000000 10 H 4.117931 4.298563 0.984175 4.768281 0.000000 11 S 3.570135 3.394650 4.605066 4.189414 5.588934 12 H 3.256370 3.901719 5.001565 4.503135 5.948801 13 H 3.264042 2.456493 2.581881 3.422721 3.519906 14 H 3.954291 4.520876 3.068528 5.354250 3.872858 15 H 2.706405 4.109186 3.195215 4.710297 3.967675 11 12 13 14 15 11 S 0.000000 12 H 1.380051 0.000000 13 H 2.418647 3.356729 0.000000 14 H 2.943925 3.165534 2.543713 0.000000 15 H 3.084414 2.640178 3.096537 1.760610 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754086 1.055330 0.279964 2 6 0 -0.538913 -0.293456 -0.379459 3 6 0 0.675149 -1.033715 0.194903 4 6 0 2.017375 -0.364680 -0.051014 5 8 0 3.091934 -0.711131 0.452300 6 8 0 -0.431977 1.346074 1.442989 7 8 0 -1.379632 1.946011 -0.566604 8 8 0 1.926918 0.692196 -0.949102 9 1 0 -1.545204 2.806217 -0.117457 10 1 0 2.804690 1.113660 -1.092230 11 16 0 -2.132471 -1.341371 -0.179300 12 1 0 -2.040718 -1.473953 1.191300 13 1 0 -0.460043 -0.150339 -1.457689 14 1 0 0.726595 -2.040692 -0.237472 15 1 0 0.579131 -1.159021 1.279320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8354101 0.9393055 0.7430939 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.6278540714 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8036. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984821001 A.U. after 13 cycles Convg = 0.5760D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8036. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000121382 -0.000051311 0.000025976 2 6 -0.000101334 0.000110886 -0.000183155 3 6 0.000027539 0.000432573 0.000074177 4 6 -0.000515255 -0.000015976 0.000167418 5 8 0.000173379 -0.000004331 0.000095695 6 8 -0.000017824 0.000104149 -0.000187527 7 8 -0.000020728 -0.000098145 -0.000014509 8 8 0.000048844 -0.000066594 -0.000070009 9 1 -0.000012076 0.000045948 0.000000371 10 1 0.000139426 -0.000113100 0.000115707 11 16 0.000082981 -0.000064770 0.000037826 12 1 -0.000023560 0.000002244 -0.000026176 13 1 -0.000004656 0.000029377 0.000134676 14 1 0.000004412 -0.000145180 0.000106575 15 1 0.000097471 -0.000165769 -0.000277047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515255 RMS 0.000141084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212139 RMS 0.000097871 Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 DE= -3.63D-05 DEPred=-3.34D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.2631D+00 5.3246D-01 Trust test= 1.09D+00 RLast= 1.77D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 0 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00186 0.00503 0.00566 0.00819 Eigenvalues --- 0.01872 0.02061 0.02993 0.03971 0.04428 Eigenvalues --- 0.04652 0.05600 0.05965 0.08222 0.08543 Eigenvalues --- 0.11921 0.14269 0.14602 0.15741 0.17923 Eigenvalues --- 0.18683 0.21389 0.24575 0.24975 0.25313 Eigenvalues --- 0.26261 0.28275 0.28818 0.29848 0.33579 Eigenvalues --- 0.36648 0.37017 0.37258 0.41197 0.41984 Eigenvalues --- 0.55083 0.55689 0.79450 0.80614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.58625805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14233 0.14715 -0.11344 -0.11043 -0.06562 Iteration 1 RMS(Cart)= 0.01919665 RMS(Int)= 0.00036781 Iteration 2 RMS(Cart)= 0.00034813 RMS(Int)= 0.00022081 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86614 0.00012 0.00014 0.00049 0.00066 2.86679 R2 2.34578 0.00007 -0.00037 0.00023 -0.00014 2.34565 R3 2.60570 0.00001 0.00022 -0.00013 0.00012 2.60581 R4 2.89802 0.00001 0.00038 0.00035 0.00045 2.89847 R5 3.62395 -0.00008 -0.00036 -0.00011 -0.00047 3.62348 R6 2.06083 0.00006 0.00044 -0.00013 0.00026 2.06108 R7 2.87192 0.00015 0.00060 -0.00073 -0.00056 2.87136 R8 2.07319 -0.00002 -0.00008 0.00006 -0.00002 2.07317 R9 2.07085 0.00012 0.00010 0.00041 0.00051 2.07136 R10 2.33596 0.00019 -0.00005 0.00017 0.00012 2.33608 R11 2.62647 0.00011 -0.00028 -0.00025 -0.00058 2.62589 R12 1.86030 -0.00003 0.00003 0.00008 0.00012 1.86042 R13 8.12311 0.00010 0.00314 -0.03839 -0.03531 8.08780 R14 1.85982 0.00013 -0.00031 -0.00002 -0.00028 1.85954 R15 4.87905 -0.00002 0.01978 -0.01015 0.01015 4.88920 R16 2.60792 -0.00001 0.00016 0.00006 0.00021 2.60813 A1 2.18808 0.00006 -0.00011 -0.00052 -0.00064 2.18744 A2 1.95181 -0.00003 0.00007 0.00089 0.00098 1.95279 A3 2.14319 -0.00002 0.00005 -0.00041 -0.00038 2.14282 A4 1.95923 0.00003 0.00023 0.00099 0.00136 1.96059 A5 1.89935 -0.00012 -0.00077 -0.00135 -0.00223 1.89712 A6 1.90014 0.00012 0.00103 0.00125 0.00228 1.90242 A7 1.93369 0.00014 -0.00010 -0.00037 -0.00041 1.93328 A8 1.95670 -0.00019 0.00075 -0.00206 -0.00158 1.95511 A9 1.80802 0.00001 -0.00127 0.00158 0.00049 1.80851 A10 2.01095 -0.00012 0.00307 -0.00129 0.00079 2.01174 A11 1.90983 0.00008 -0.00036 0.00070 0.00063 1.91046 A12 1.93526 -0.00009 -0.00037 -0.00113 -0.00127 1.93399 A13 1.87431 -0.00009 -0.00030 -0.00008 -0.00020 1.87411 A14 1.86278 0.00013 -0.00094 0.00163 0.00112 1.86390 A15 1.86414 0.00012 -0.00138 0.00031 -0.00120 1.86294 A16 2.18766 -0.00005 -0.00069 -0.00003 -0.00036 2.18730 A17 1.96258 0.00021 0.00136 -0.00021 0.00039 1.96296 A18 2.13270 -0.00016 -0.00062 0.00030 0.00004 2.13274 A19 1.93973 -0.00003 -0.00038 0.00028 -0.00011 1.93963 A20 1.94074 0.00003 0.00009 -0.00057 -0.00054 1.94021 A21 1.67188 0.00007 0.00035 -0.00029 0.00006 1.67193 D1 -0.49951 -0.00021 0.00218 -0.01523 -0.01316 -0.51266 D2 1.64738 -0.00009 0.00166 -0.01599 -0.01435 1.63302 D3 -2.67640 -0.00008 0.00031 -0.01420 -0.01375 -2.69015 D4 2.65659 -0.00015 0.00232 -0.01239 -0.01015 2.64644 D5 -1.47971 -0.00004 0.00180 -0.01315 -0.01134 -1.49105 D6 0.47970 -0.00003 0.00044 -0.01136 -0.01074 0.46896 D7 3.10363 -0.00006 0.00106 -0.00386 -0.00282 3.10081 D8 -0.02389 0.00000 0.00119 -0.00111 0.00010 -0.02379 D9 -1.13003 -0.00012 -0.00292 -0.01086 -0.01393 -1.14396 D10 3.03972 0.00003 -0.00435 -0.01040 -0.01470 3.02502 D11 0.98788 -0.00011 -0.00222 -0.01053 -0.01286 0.97502 D12 3.02573 -0.00009 -0.00202 -0.00956 -0.01171 3.01401 D13 0.91229 0.00006 -0.00345 -0.00909 -0.01249 0.89981 D14 -1.13955 -0.00008 -0.00132 -0.00922 -0.01064 -1.15019 D15 1.01531 -0.00007 -0.00085 -0.01002 -0.01110 1.00421 D16 -1.09812 0.00007 -0.00228 -0.00956 -0.01187 -1.11000 D17 3.13322 -0.00007 -0.00014 -0.00969 -0.01003 3.12319 D18 -1.16758 0.00003 -0.00041 0.00658 0.00614 -1.16144 D19 0.99455 0.00008 -0.00072 0.00666 0.00605 1.00060 D20 3.09591 -0.00006 -0.00062 0.00496 0.00425 3.10017 D21 2.98999 -0.00003 0.02095 0.02358 0.04454 3.03453 D22 -0.17561 0.00010 0.02237 0.02596 0.04824 -0.12738 D23 -1.16058 -0.00008 0.02227 0.02356 0.04574 -1.11484 D24 1.95700 0.00004 0.02369 0.02595 0.04943 2.00644 D25 0.83326 0.00008 0.02007 0.02466 0.04480 0.87806 D26 -2.33234 0.00020 0.02148 0.02704 0.04849 -2.28385 D27 3.13799 -0.00010 -0.00240 -0.00400 -0.00633 3.13166 D28 -0.02674 0.00002 -0.00105 -0.00170 -0.00278 -0.02952 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.087670 0.001800 NO RMS Displacement 0.019185 0.001200 NO Predicted change in Energy=-1.277064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903813 0.789620 -1.137943 2 6 0 -1.517897 1.637254 -0.039838 3 6 0 -0.457847 2.262464 0.875561 4 6 0 0.348872 1.275249 1.702221 5 8 0 1.316120 1.563329 2.416106 6 8 0 0.213484 0.973230 -1.646537 7 8 0 -1.749434 -0.222923 -1.539379 8 8 0 -0.133338 -0.023760 1.597659 9 1 0 -1.355687 -0.742705 -2.276952 10 1 0 0.407765 -0.647750 2.132592 11 16 0 -2.605538 2.994700 -0.846712 12 1 0 -1.561807 3.674448 -1.441203 13 1 0 -2.233910 1.032042 0.517498 14 1 0 -0.941526 2.956494 1.574095 15 1 0 0.261358 2.850346 0.293662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517043 0.000000 3 C 2.534237 1.533803 0.000000 4 C 3.141909 2.578885 1.519459 0.000000 5 O 4.261220 3.750837 2.451331 1.236200 0.000000 6 O 1.241263 2.453587 2.910977 3.365074 4.250775 7 O 1.378937 2.400519 3.698280 4.141905 5.313584 8 O 2.956136 2.712447 2.419411 1.389562 2.299920 9 H 1.962027 3.270351 4.446965 4.776136 5.872064 10 H 3.805610 3.694438 3.286146 1.971449 2.407147 11 S 2.800547 1.917464 2.848679 4.264049 5.298510 12 H 2.974417 2.473037 2.929134 4.391807 5.255295 13 H 2.137384 1.090678 2.190102 2.851926 4.060750 14 H 3.471587 2.162725 1.097075 2.123236 2.783318 15 H 2.766533 2.179120 1.096115 2.114859 2.696981 6 7 8 9 10 6 O 0.000000 7 O 2.301155 0.000000 8 O 3.411610 3.534464 0.000000 9 H 2.409181 0.984492 4.125970 0.000000 10 H 4.116690 4.279877 0.984027 4.750037 0.000000 11 S 3.559908 3.400853 4.604109 4.192363 5.587816 12 H 3.238889 3.903120 4.995193 4.500244 5.944125 13 H 3.267453 2.457722 2.587251 3.424902 3.522595 14 H 3.954725 4.522734 3.087982 5.355946 3.888840 15 H 2.700042 4.104668 3.180673 4.704561 3.954716 11 12 13 14 15 11 S 0.000000 12 H 1.380163 0.000000 13 H 2.418926 3.357163 0.000000 14 H 2.937806 3.161049 2.547581 0.000000 15 H 3.088750 2.648175 3.095592 1.760030 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765423 1.052334 0.277920 2 6 0 -0.534119 -0.295237 -0.379324 3 6 0 0.681981 -1.026544 0.202778 4 6 0 2.022886 -0.358110 -0.050054 5 8 0 3.104763 -0.724968 0.422332 6 8 0 -0.465679 1.341594 1.447200 7 8 0 -1.380970 1.942243 -0.576849 8 8 0 1.921162 0.727253 -0.911752 9 1 0 -1.559132 2.800141 -0.127968 10 1 0 2.797823 1.150689 -1.054848 11 16 0 -2.121013 -1.353997 -0.185774 12 1 0 -2.040015 -1.476900 1.186518 13 1 0 -0.449158 -0.154539 -1.457547 14 1 0 0.735781 -2.038400 -0.217727 15 1 0 0.584745 -1.140678 1.288589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8329961 0.9405113 0.7410008 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.5622001213 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8030. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984838579 A.U. after 13 cycles Convg = 0.3176D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8030. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000039217 -0.000078656 0.000146767 2 6 0.000001419 0.000016724 -0.000075740 3 6 -0.000225046 0.000631994 0.000018067 4 6 -0.000521042 -0.000024436 0.000010809 5 8 0.000261339 0.000015558 0.000107027 6 8 0.000114050 0.000150703 -0.000164837 7 8 -0.000072673 0.000016779 0.000078428 8 8 0.000088372 -0.000063958 -0.000073266 9 1 0.000004822 0.000073748 0.000079760 10 1 0.000134854 -0.000279969 0.000232476 11 16 -0.000009171 0.000046579 -0.000025920 12 1 -0.000054396 -0.000031890 0.000014568 13 1 0.000016371 -0.000048346 -0.000133378 14 1 0.000081992 -0.000212479 0.000075419 15 1 0.000139891 -0.000212350 -0.000290180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631994 RMS 0.000171666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366664 RMS 0.000129865 Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 DE= -1.76D-05 DEPred=-1.28D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.2631D+00 3.9102D-01 Trust test= 1.38D+00 RLast= 1.30D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00180 0.00453 0.00553 0.00835 Eigenvalues --- 0.01894 0.02180 0.03096 0.04011 0.04527 Eigenvalues --- 0.04643 0.05641 0.06061 0.08404 0.08600 Eigenvalues --- 0.11905 0.14519 0.14848 0.15925 0.18038 Eigenvalues --- 0.18670 0.21396 0.24480 0.25141 0.25440 Eigenvalues --- 0.26030 0.28633 0.28970 0.30002 0.33837 Eigenvalues --- 0.36696 0.37127 0.37375 0.41109 0.42196 Eigenvalues --- 0.55402 0.56937 0.79771 0.81091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.84033841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55336 -0.36494 -0.08648 0.02370 -0.12565 Iteration 1 RMS(Cart)= 0.01912987 RMS(Int)= 0.00027663 Iteration 2 RMS(Cart)= 0.00029455 RMS(Int)= 0.00011247 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86679 -0.00017 0.00029 -0.00116 -0.00088 2.86591 R2 2.34565 0.00019 -0.00039 0.00048 0.00009 2.34574 R3 2.60581 -0.00008 0.00061 -0.00057 0.00003 2.60584 R4 2.89847 -0.00013 0.00072 -0.00037 0.00020 2.89867 R5 3.62348 0.00005 -0.00119 0.00155 0.00035 3.62384 R6 2.06108 -0.00006 0.00038 -0.00051 -0.00015 2.06093 R7 2.87136 0.00024 0.00070 0.00016 0.00065 2.87201 R8 2.07317 -0.00012 -0.00020 -0.00079 -0.00099 2.07218 R9 2.07136 0.00013 0.00033 0.00014 0.00047 2.07183 R10 2.33608 0.00027 0.00012 0.00023 0.00035 2.33643 R11 2.62589 0.00023 -0.00048 0.00055 0.00007 2.62596 R12 1.86042 -0.00010 0.00001 -0.00015 -0.00013 1.86028 R13 8.08780 0.00001 -0.01809 -0.00564 -0.02370 8.06409 R14 1.85954 0.00037 -0.00019 0.00034 0.00012 1.85967 R15 4.88920 0.00012 0.01640 -0.00425 0.01236 4.90155 R16 2.60813 -0.00006 0.00010 -0.00031 -0.00021 2.60792 A1 2.18744 0.00007 0.00005 -0.00005 0.00000 2.18744 A2 1.95279 -0.00023 -0.00026 -0.00031 -0.00058 1.95221 A3 2.14282 0.00016 0.00019 0.00033 0.00052 2.14334 A4 1.96059 -0.00011 0.00064 -0.00007 0.00056 1.96115 A5 1.89712 -0.00001 -0.00166 -0.00015 -0.00182 1.89530 A6 1.90242 0.00002 0.00212 -0.00162 0.00051 1.90293 A7 1.93328 0.00014 0.00010 -0.00030 -0.00014 1.93314 A8 1.95511 -0.00002 -0.00067 0.00119 0.00040 1.95552 A9 1.80851 -0.00002 -0.00063 0.00098 0.00041 1.80892 A10 2.01174 -0.00015 0.00247 -0.00090 0.00102 2.01276 A11 1.91046 0.00018 -0.00001 0.00213 0.00228 1.91274 A12 1.93399 -0.00014 -0.00012 -0.00176 -0.00176 1.93223 A13 1.87411 -0.00015 -0.00041 -0.00038 -0.00066 1.87346 A14 1.86390 0.00015 -0.00061 -0.00022 -0.00063 1.86326 A15 1.86294 0.00013 -0.00162 0.00130 -0.00039 1.86255 A16 2.18730 -0.00010 -0.00087 -0.00065 -0.00134 2.18596 A17 1.96296 0.00030 0.00178 0.00116 0.00254 1.96550 A18 2.13274 -0.00019 -0.00082 -0.00049 -0.00113 2.13161 A19 1.93963 -0.00009 -0.00041 0.00052 0.00011 1.93973 A20 1.94021 0.00013 -0.00130 -0.00016 -0.00143 1.93878 A21 1.67193 0.00002 0.00032 -0.00069 -0.00036 1.67157 D1 -0.51266 -0.00015 -0.01362 -0.00556 -0.01924 -0.53190 D2 1.63302 -0.00005 -0.01425 -0.00609 -0.02034 1.61268 D3 -2.69015 -0.00007 -0.01476 -0.00584 -0.02053 -2.71068 D4 2.64644 -0.00010 -0.01229 -0.00372 -0.01609 2.63035 D5 -1.49105 0.00000 -0.01292 -0.00426 -0.01720 -1.50825 D6 0.46896 -0.00002 -0.01343 -0.00401 -0.01739 0.45157 D7 3.10081 -0.00002 -0.00003 -0.00081 -0.00084 3.09997 D8 -0.02379 0.00003 0.00126 0.00097 0.00222 -0.02157 D9 -1.14396 -0.00009 -0.01225 -0.00713 -0.01940 -1.16336 D10 3.02502 0.00006 -0.01343 -0.00763 -0.02100 3.00402 D11 0.97502 -0.00012 -0.01137 -0.00947 -0.02087 0.95415 D12 3.01401 -0.00010 -0.01062 -0.00667 -0.01734 2.99668 D13 0.89981 0.00006 -0.01180 -0.00717 -0.01894 0.88086 D14 -1.15019 -0.00013 -0.00974 -0.00902 -0.01881 -1.16900 D15 1.00421 -0.00016 -0.00949 -0.00842 -0.01800 0.98621 D16 -1.11000 -0.00001 -0.01067 -0.00892 -0.01961 -1.12960 D17 3.12319 -0.00019 -0.00861 -0.01077 -0.01947 3.10372 D18 -1.16144 0.00003 0.00614 0.00109 0.00723 -1.15421 D19 1.00060 -0.00002 0.00587 0.00070 0.00659 1.00719 D20 3.10017 0.00002 0.00475 0.00252 0.00724 3.10740 D21 3.03453 -0.00010 0.03034 0.01058 0.04093 3.07546 D22 -0.12738 -0.00005 0.03419 0.01132 0.04548 -0.08189 D23 -1.11484 -0.00007 0.03167 0.01244 0.04406 -1.07078 D24 2.00644 -0.00002 0.03552 0.01318 0.04862 2.05506 D25 0.87806 0.00008 0.02931 0.01365 0.04300 0.92105 D26 -2.28385 0.00012 0.03316 0.01439 0.04756 -2.23629 D27 3.13166 0.00002 -0.00597 0.00205 -0.00391 3.12775 D28 -0.02952 0.00007 -0.00226 0.00277 0.00048 -0.02904 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.081636 0.001800 NO RMS Displacement 0.019116 0.001200 NO Predicted change in Energy=-1.225053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908126 0.793776 -1.142536 2 6 0 -1.516697 1.638222 -0.039559 3 6 0 -0.452778 2.261147 0.873083 4 6 0 0.340648 1.274682 1.714012 5 8 0 1.282454 1.568255 2.459306 6 8 0 0.198603 0.990138 -1.669272 7 8 0 -1.747970 -0.229699 -1.528108 8 8 0 -0.116480 -0.030688 1.579764 9 1 0 -1.359286 -0.747620 -2.269570 10 1 0 0.420140 -0.651343 2.123147 11 16 0 -2.605601 2.998209 -0.840877 12 1 0 -1.563819 3.672054 -1.445167 13 1 0 -2.231215 1.032458 0.518933 14 1 0 -0.928309 2.969472 1.561970 15 1 0 0.275237 2.832976 0.285702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516577 0.000000 3 C 2.534410 1.533908 0.000000 4 C 3.154453 2.580098 1.519803 0.000000 5 O 4.286225 3.752928 2.450966 1.236384 0.000000 6 O 1.241313 2.453208 2.916047 3.398199 4.307448 7 O 1.378950 2.399665 3.694259 4.139665 5.321238 8 O 2.952517 2.714420 2.421776 1.389597 2.299398 9 H 1.962053 3.269552 4.444176 4.780001 5.891039 10 H 3.810163 3.697397 3.287437 1.970605 2.404830 11 S 2.798561 1.917651 2.848783 4.263613 5.296504 12 H 2.967491 2.472736 2.932465 4.399409 5.269929 13 H 2.137291 1.090596 2.190419 2.846290 4.049444 14 H 3.471082 2.164098 1.096549 2.122659 2.766965 15 H 2.756546 2.178132 1.096363 2.114859 2.708978 6 7 8 9 10 6 O 0.000000 7 O 2.301537 0.000000 8 O 3.420175 3.515712 0.000000 9 H 2.409809 0.984420 4.108032 0.000000 10 H 4.138354 4.267334 0.984093 4.740420 0.000000 11 S 3.547133 3.409869 4.607542 4.198297 5.591044 12 H 3.216990 3.906976 4.995527 4.500555 5.946488 13 H 3.270176 2.452946 2.593790 3.421211 3.526808 14 H 3.953305 4.522733 3.108109 5.355671 3.904297 15 H 2.687721 4.094294 3.166798 4.692733 3.941787 11 12 13 14 15 11 S 0.000000 12 H 1.380052 0.000000 13 H 2.419385 3.357167 0.000000 14 H 2.930497 3.152835 2.556856 0.000000 15 H 3.097695 2.661219 3.094926 1.759550 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778785 1.049422 0.276955 2 6 0 -0.529414 -0.295498 -0.378032 3 6 0 0.687782 -1.016622 0.214663 4 6 0 2.028845 -0.351421 -0.047744 5 8 0 3.115752 -0.736515 0.398328 6 8 0 -0.510038 1.335180 1.454655 7 8 0 -1.375953 1.939838 -0.590255 8 8 0 1.922037 0.756675 -0.879428 9 1 0 -1.567322 2.796080 -0.143814 10 1 0 2.800141 1.176769 -1.023973 11 16 0 -2.109468 -1.366742 -0.195676 12 1 0 -2.042920 -1.479574 1.178145 13 1 0 -0.437072 -0.154613 -1.455541 14 1 0 0.743791 -2.035071 -0.187885 15 1 0 0.589919 -1.112425 1.302439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8283174 0.9402707 0.7389020 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3549898018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8026. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984852157 A.U. after 12 cycles Convg = 0.8227D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8026. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000020048 -0.000142794 -0.000093937 2 6 0.000035156 0.000190188 0.000223359 3 6 -0.000098792 0.000270088 0.000042001 4 6 -0.000406535 -0.000064385 -0.000077117 5 8 0.000244555 0.000084626 0.000106926 6 8 0.000090251 0.000026894 -0.000050775 7 8 0.000007381 0.000036487 0.000073375 8 8 0.000040409 0.000222551 -0.000166479 9 1 0.000034172 0.000037025 0.000020213 10 1 0.000057588 -0.000341735 0.000204483 11 16 -0.000034640 -0.000003320 -0.000017048 12 1 -0.000029677 -0.000002532 -0.000001169 13 1 -0.000026145 -0.000038695 -0.000111920 14 1 -0.000038501 -0.000124758 0.000205461 15 1 0.000104731 -0.000149639 -0.000357373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406535 RMS 0.000145643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000389737 RMS 0.000106530 Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 DE= -1.36D-05 DEPred=-1.23D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.2631D+00 4.0793D-01 Trust test= 1.11D+00 RLast= 1.36D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00180 0.00428 0.00559 0.00855 Eigenvalues --- 0.01893 0.02215 0.03094 0.03962 0.04605 Eigenvalues --- 0.04715 0.05685 0.05875 0.08553 0.08667 Eigenvalues --- 0.11895 0.14774 0.15273 0.16008 0.18055 Eigenvalues --- 0.18709 0.21398 0.24497 0.25304 0.25329 Eigenvalues --- 0.26128 0.28665 0.28964 0.30187 0.34110 Eigenvalues --- 0.36822 0.37295 0.37384 0.41175 0.42142 Eigenvalues --- 0.55209 0.56386 0.79635 0.80798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.40749514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26835 -0.16509 -0.16468 0.05384 0.00758 Iteration 1 RMS(Cart)= 0.00796908 RMS(Int)= 0.00004282 Iteration 2 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86591 0.00013 -0.00004 0.00053 0.00049 2.86641 R2 2.34574 0.00011 0.00000 0.00010 0.00010 2.34584 R3 2.60584 -0.00009 0.00005 -0.00031 -0.00025 2.60558 R4 2.89867 -0.00013 0.00020 -0.00007 0.00011 2.89877 R5 3.62384 0.00004 0.00000 0.00018 0.00018 3.62402 R6 2.06093 -0.00002 0.00000 0.00002 0.00002 2.06094 R7 2.87201 0.00006 0.00015 0.00009 0.00022 2.87223 R8 2.07218 0.00006 -0.00021 0.00000 -0.00021 2.07196 R9 2.07183 0.00018 0.00016 0.00029 0.00045 2.07227 R10 2.33643 0.00027 0.00009 0.00017 0.00026 2.33669 R11 2.62596 0.00007 -0.00003 -0.00018 -0.00022 2.62574 R12 1.86028 -0.00002 -0.00001 0.00002 0.00001 1.86029 R13 8.06409 -0.00004 -0.00707 -0.00587 -0.01294 8.05115 R14 1.85967 0.00039 0.00004 0.00021 0.00025 1.85992 R15 4.90155 0.00004 0.00180 0.00086 0.00268 4.90423 R16 2.60792 -0.00002 -0.00001 -0.00001 -0.00002 2.60790 A1 2.18744 0.00001 0.00000 -0.00013 -0.00013 2.18732 A2 1.95221 -0.00003 -0.00008 0.00014 0.00006 1.95227 A3 2.14334 0.00002 0.00006 0.00000 0.00005 2.14339 A4 1.96115 -0.00017 0.00023 -0.00083 -0.00060 1.96055 A5 1.89530 0.00003 -0.00074 0.00000 -0.00074 1.89457 A6 1.90293 0.00002 0.00047 -0.00025 0.00023 1.90316 A7 1.93314 0.00012 0.00004 0.00048 0.00051 1.93365 A8 1.95552 0.00008 -0.00016 0.00090 0.00072 1.95624 A9 1.80892 -0.00007 0.00013 -0.00026 -0.00013 1.80879 A10 2.01276 -0.00001 0.00044 -0.00031 0.00009 2.01285 A11 1.91274 0.00013 0.00045 0.00074 0.00120 1.91395 A12 1.93223 -0.00024 -0.00058 -0.00164 -0.00221 1.93002 A13 1.87346 -0.00016 -0.00038 -0.00042 -0.00080 1.87266 A14 1.86326 0.00013 0.00002 0.00033 0.00037 1.86363 A15 1.86255 0.00016 0.00002 0.00147 0.00149 1.86404 A16 2.18596 -0.00007 -0.00024 -0.00016 -0.00039 2.18557 A17 1.96550 0.00006 0.00058 -0.00006 0.00049 1.96599 A18 2.13161 0.00000 -0.00032 0.00024 -0.00007 2.13154 A19 1.93973 -0.00009 -0.00001 -0.00029 -0.00030 1.93943 A20 1.93878 0.00027 -0.00026 0.00121 0.00094 1.93972 A21 1.67157 0.00005 -0.00008 0.00024 0.00016 1.67173 D1 -0.53190 -0.00002 -0.00753 0.00030 -0.00723 -0.53913 D2 1.61268 0.00003 -0.00785 0.00035 -0.00749 1.60519 D3 -2.71068 -0.00002 -0.00783 -0.00008 -0.00791 -2.71859 D4 2.63035 -0.00002 -0.00659 -0.00023 -0.00682 2.62353 D5 -1.50825 0.00003 -0.00691 -0.00018 -0.00709 -1.51534 D6 0.45157 -0.00002 -0.00689 -0.00061 -0.00750 0.44407 D7 3.09997 0.00000 -0.00019 0.00084 0.00065 3.10062 D8 -0.02157 0.00001 0.00072 0.00033 0.00105 -0.02052 D9 -1.16336 -0.00005 -0.00719 -0.00194 -0.00913 -1.17249 D10 3.00402 0.00006 -0.00734 -0.00173 -0.00908 2.99494 D11 0.95415 -0.00007 -0.00730 -0.00301 -0.01031 0.94384 D12 2.99668 -0.00005 -0.00643 -0.00170 -0.00813 2.98854 D13 0.88086 0.00006 -0.00659 -0.00150 -0.00808 0.87278 D14 -1.16900 -0.00007 -0.00654 -0.00277 -0.00932 -1.17832 D15 0.98621 -0.00009 -0.00651 -0.00222 -0.00874 0.97747 D16 -1.12960 0.00002 -0.00667 -0.00201 -0.00868 -1.13829 D17 3.10372 -0.00011 -0.00662 -0.00329 -0.00992 3.09380 D18 -1.15421 0.00004 0.00306 0.00106 0.00412 -1.15009 D19 1.00719 -0.00007 0.00288 0.00033 0.00321 1.01040 D20 3.10740 0.00004 0.00278 0.00147 0.00424 3.11165 D21 3.07546 -0.00010 0.01165 0.00523 0.01688 3.09234 D22 -0.08189 -0.00009 0.01294 0.00629 0.01923 -0.06266 D23 -1.07078 -0.00006 0.01224 0.00566 0.01789 -1.05289 D24 2.05506 -0.00005 0.01353 0.00673 0.02024 2.07530 D25 0.92105 0.00011 0.01210 0.00731 0.01941 0.94046 D26 -2.23629 0.00012 0.01338 0.00837 0.02176 -2.21454 D27 3.12775 0.00007 -0.00102 0.00059 -0.00043 3.12732 D28 -0.02904 0.00008 0.00022 0.00161 0.00184 -0.02720 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.032219 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-2.703447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909669 0.796083 -1.144356 2 6 0 -1.516313 1.639012 -0.038803 3 6 0 -0.449992 2.260826 0.871886 4 6 0 0.337354 1.274389 1.718750 5 8 0 1.268983 1.569496 2.476356 6 8 0 0.192726 0.997982 -1.678160 7 8 0 -1.746132 -0.232377 -1.523476 8 8 0 -0.110350 -0.032825 1.572408 9 1 0 -1.358519 -0.749444 -2.266100 10 1 0 0.422282 -0.653762 2.119619 11 16 0 -2.606836 2.999452 -0.837374 12 1 0 -1.566921 3.670960 -1.447428 13 1 0 -2.229947 1.032630 0.520165 14 1 0 -0.921221 2.975303 1.557186 15 1 0 0.281357 2.824312 0.280156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516837 0.000000 3 C 2.534168 1.533965 0.000000 4 C 3.159306 2.580314 1.519917 0.000000 5 O 4.295841 3.753496 2.450946 1.236523 0.000000 6 O 1.241364 2.453411 2.917293 3.411204 4.329545 7 O 1.378816 2.399827 3.692398 4.138030 5.323188 8 O 2.950729 2.714364 2.422173 1.389483 2.299372 9 H 1.961741 3.269629 4.442308 4.780262 5.896790 10 H 3.811781 3.697804 3.288240 1.971212 2.405627 11 S 2.798115 1.917747 2.849406 4.263551 5.295994 12 H 2.964583 2.472973 2.935170 4.403918 5.277744 13 H 2.137690 1.090605 2.190985 2.843604 4.044431 14 H 3.470946 2.164945 1.096436 2.122080 2.760102 15 H 2.749817 2.176761 1.096600 2.115408 2.715375 6 7 8 9 10 6 O 0.000000 7 O 2.301495 0.000000 8 O 3.423538 3.507151 0.000000 9 H 2.409467 0.984424 4.099465 0.000000 10 H 4.147781 4.260485 0.984226 4.734442 0.000000 11 S 3.542647 3.414128 4.608058 4.201639 5.591542 12 H 3.208490 3.908189 4.995901 4.500403 5.948443 13 H 3.271571 2.451692 2.595207 3.420299 3.526541 14 H 3.951980 4.523292 3.115538 5.355603 3.910428 15 H 2.679242 4.087438 3.160155 4.684479 3.937066 11 12 13 14 15 11 S 0.000000 12 H 1.380040 0.000000 13 H 2.419369 3.357352 0.000000 14 H 2.928446 3.150963 2.561671 0.000000 15 H 3.101806 2.667862 3.094249 1.760625 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783809 1.048424 0.276461 2 6 0 -0.527447 -0.296067 -0.377312 3 6 0 0.689910 -1.012421 0.220958 4 6 0 2.031047 -0.349205 -0.046702 5 8 0 3.119986 -0.740990 0.388851 6 8 0 -0.527247 1.332951 1.457225 7 8 0 -1.372493 1.939411 -0.595735 8 8 0 1.921652 0.766801 -0.867206 9 1 0 -1.567898 2.795277 -0.150313 10 1 0 2.799789 1.185906 -1.015282 11 16 0 -2.105281 -1.371561 -0.199811 12 1 0 -2.046478 -1.478911 1.174791 13 1 0 -0.431959 -0.155475 -1.454593 14 1 0 0.747111 -2.034082 -0.172880 15 1 0 0.590531 -1.097513 1.309726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8262400 0.9402386 0.7381629 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.2835853946 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=10230463. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -466.984855637 A.U. after 12 cycles Convg = 0.3966D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000004977 -0.000087453 0.000019826 2 6 0.000055600 0.000108023 0.000141774 3 6 -0.000122948 0.000164259 -0.000006121 4 6 -0.000149176 -0.000069331 -0.000094512 5 8 0.000119488 0.000069987 0.000067569 6 8 0.000051700 0.000016080 -0.000006634 7 8 0.000004322 0.000010172 0.000032402 8 8 -0.000026614 0.000138343 -0.000133097 9 1 0.000009852 0.000019777 0.000000194 10 1 0.000038348 -0.000192610 0.000132786 11 16 -0.000010724 -0.000010807 -0.000002891 12 1 -0.000021858 -0.000001296 0.000008189 13 1 0.000001918 -0.000029090 -0.000108181 14 1 -0.000014390 -0.000050666 0.000127316 15 1 0.000069458 -0.000085386 -0.000178620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192610 RMS 0.000084266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245819 RMS 0.000061165 Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 DE= -3.48D-06 DEPred=-2.70D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 2.2631D+00 1.7844D-01 Trust test= 1.29D+00 RLast= 5.95D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00180 0.00428 0.00565 0.00858 Eigenvalues --- 0.01873 0.02222 0.03035 0.04025 0.04533 Eigenvalues --- 0.04765 0.05327 0.05796 0.08392 0.08761 Eigenvalues --- 0.11941 0.13752 0.15136 0.15681 0.17989 Eigenvalues --- 0.18679 0.21466 0.24468 0.25255 0.25447 Eigenvalues --- 0.26097 0.28622 0.28956 0.29393 0.34160 Eigenvalues --- 0.36578 0.36845 0.37352 0.41120 0.42040 Eigenvalues --- 0.53091 0.55520 0.78802 0.80049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-5.30295576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95432 -1.11112 -0.05101 0.29351 -0.08570 Iteration 1 RMS(Cart)= 0.00288896 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86641 0.00003 0.00033 -0.00005 0.00028 2.86669 R2 2.34584 0.00005 0.00012 -0.00002 0.00009 2.34593 R3 2.60558 -0.00002 -0.00030 0.00010 -0.00020 2.60539 R4 2.89877 -0.00010 -0.00015 -0.00016 -0.00030 2.89848 R5 3.62402 0.00001 0.00019 -0.00003 0.00017 3.62418 R6 2.06094 -0.00004 -0.00004 -0.00006 -0.00010 2.06085 R7 2.87223 0.00003 0.00019 0.00007 0.00027 2.87250 R8 2.07196 0.00005 -0.00011 0.00005 -0.00006 2.07190 R9 2.07227 0.00010 0.00030 -0.00001 0.00029 2.07257 R10 2.33669 0.00015 0.00020 0.00000 0.00020 2.33689 R11 2.62574 0.00004 -0.00014 0.00007 -0.00006 2.62568 R12 1.86029 -0.00001 -0.00002 0.00002 0.00000 1.86029 R13 8.05115 -0.00004 -0.00647 0.00037 -0.00609 8.04506 R14 1.85992 0.00025 0.00028 0.00008 0.00036 1.86027 R15 4.90423 0.00001 0.00244 -0.00254 -0.00012 4.90411 R16 2.60790 -0.00002 -0.00006 -0.00002 -0.00008 2.60782 A1 2.18732 -0.00002 -0.00003 -0.00009 -0.00012 2.18720 A2 1.95227 0.00001 -0.00009 0.00021 0.00012 1.95239 A3 2.14339 0.00001 0.00013 -0.00013 0.00001 2.14340 A4 1.96055 -0.00011 -0.00088 0.00005 -0.00084 1.95971 A5 1.89457 0.00005 0.00010 0.00020 0.00031 1.89488 A6 1.90316 -0.00002 -0.00051 -0.00025 -0.00076 1.90240 A7 1.93365 0.00004 0.00045 0.00013 0.00058 1.93423 A8 1.95624 0.00009 0.00112 -0.00004 0.00109 1.95733 A9 1.80879 -0.00004 -0.00027 -0.00009 -0.00037 1.80842 A10 2.01285 -0.00001 -0.00032 -0.00029 -0.00058 2.01227 A11 1.91395 0.00009 0.00099 0.00049 0.00146 1.91541 A12 1.93002 -0.00011 -0.00157 0.00014 -0.00144 1.92858 A13 1.87266 -0.00008 -0.00039 -0.00028 -0.00067 1.87199 A14 1.86363 0.00005 0.00005 -0.00028 -0.00025 1.86338 A15 1.86404 0.00008 0.00139 0.00024 0.00164 1.86568 A16 2.18557 -0.00006 -0.00034 0.00004 -0.00031 2.18526 A17 1.96599 0.00003 0.00021 -0.00017 0.00006 1.96605 A18 2.13154 0.00003 0.00014 0.00012 0.00025 2.13179 A19 1.93943 -0.00003 -0.00026 0.00015 -0.00011 1.93932 A20 1.93972 0.00012 0.00093 -0.00005 0.00089 1.94060 A21 1.67173 0.00003 0.00019 0.00001 0.00019 1.67192 D1 -0.53913 0.00001 -0.00042 0.00004 -0.00038 -0.53952 D2 1.60519 0.00002 -0.00035 0.00037 0.00002 1.60520 D3 -2.71859 -0.00002 -0.00087 0.00024 -0.00064 -2.71923 D4 2.62353 0.00002 -0.00094 0.00047 -0.00048 2.62305 D5 -1.51534 0.00004 -0.00088 0.00080 -0.00008 -1.51542 D6 0.44407 0.00000 -0.00140 0.00067 -0.00074 0.44334 D7 3.10062 -0.00001 0.00115 -0.00079 0.00036 3.10098 D8 -0.02052 0.00000 0.00064 -0.00037 0.00026 -0.02025 D9 -1.17249 0.00000 -0.00184 -0.00058 -0.00241 -1.17489 D10 2.99494 0.00005 -0.00186 -0.00038 -0.00225 2.99270 D11 0.94384 -0.00003 -0.00323 -0.00106 -0.00428 0.93956 D12 2.98854 -0.00001 -0.00168 -0.00096 -0.00264 2.98590 D13 0.87278 0.00003 -0.00171 -0.00077 -0.00248 0.87031 D14 -1.17832 -0.00005 -0.00307 -0.00144 -0.00451 -1.18283 D15 0.97747 -0.00004 -0.00232 -0.00090 -0.00321 0.97426 D16 -1.13829 0.00001 -0.00234 -0.00071 -0.00305 -1.14134 D17 3.09380 -0.00007 -0.00371 -0.00138 -0.00508 3.08872 D18 -1.15009 0.00001 0.00120 -0.00129 -0.00008 -1.15017 D19 1.01040 -0.00006 0.00047 -0.00101 -0.00054 1.00986 D20 3.11165 0.00004 0.00187 -0.00104 0.00083 3.11248 D21 3.09234 -0.00005 0.00539 0.00129 0.00668 3.09902 D22 -0.06266 -0.00007 0.00667 0.00037 0.00705 -0.05561 D23 -1.05289 -0.00001 0.00616 0.00151 0.00767 -1.04521 D24 2.07530 -0.00003 0.00744 0.00060 0.00804 2.08334 D25 0.94046 0.00007 0.00760 0.00152 0.00912 0.94958 D26 -2.21454 0.00005 0.00888 0.00061 0.00949 -2.20504 D27 3.12732 0.00006 0.00055 0.00092 0.00147 3.12879 D28 -0.02720 0.00005 0.00178 0.00004 0.00182 -0.02539 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010340 0.001800 NO RMS Displacement 0.002889 0.001200 NO Predicted change in Energy=-7.896662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909694 0.796489 -1.143922 2 6 0 -1.516309 1.639577 -0.038269 3 6 0 -0.449081 2.261308 0.871150 4 6 0 0.336284 1.274428 1.719596 5 8 0 1.264127 1.569993 2.481827 6 8 0 0.192368 0.998953 -1.678313 7 8 0 -1.745534 -0.232649 -1.522201 8 8 0 -0.108194 -0.033302 1.568427 9 1 0 -1.357686 -0.749844 -2.264611 10 1 0 0.421877 -0.654986 2.117613 11 16 0 -2.608255 2.999322 -0.836290 12 1 0 -1.569365 3.671568 -1.447187 13 1 0 -2.229582 1.032568 0.520380 14 1 0 -0.917726 2.978004 1.555851 15 1 0 0.283571 2.820608 0.276778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516986 0.000000 3 C 2.533451 1.533808 0.000000 4 C 3.159211 2.579830 1.520063 0.000000 5 O 4.297658 3.753205 2.450975 1.236628 0.000000 6 O 1.241413 2.453511 2.916292 3.412093 4.333765 7 O 1.378713 2.399964 3.691713 4.136966 5.323516 8 O 2.947506 2.713445 2.422320 1.389450 2.299592 9 H 1.961578 3.269724 4.441351 4.779238 5.897815 10 H 3.810180 3.697216 3.288922 1.971898 2.406776 11 S 2.798611 1.917836 2.849921 4.263581 5.296058 12 H 2.965336 2.473228 2.935738 4.405257 5.280383 13 H 2.137226 1.090553 2.191580 2.842584 4.042537 14 H 3.471001 2.165850 1.096402 2.121680 2.756884 15 H 2.745783 2.175696 1.096756 2.115461 2.718045 6 7 8 9 10 6 O 0.000000 7 O 2.301451 0.000000 8 O 3.420118 3.503227 0.000000 9 H 2.409296 0.984423 4.094734 0.000000 10 H 4.146956 4.257263 0.984414 4.730722 0.000000 11 S 3.543157 3.414733 4.607579 4.202413 5.591173 12 H 3.209360 3.908910 4.995500 4.501320 5.949111 13 H 3.271271 2.450962 2.595143 3.419557 3.525511 14 H 3.950793 4.524154 3.118248 5.355964 3.912637 15 H 2.673784 4.083622 3.156999 4.679798 3.935423 11 12 13 14 15 11 S 0.000000 12 H 1.380000 0.000000 13 H 2.419105 3.357309 0.000000 14 H 2.929280 3.150223 2.564739 0.000000 15 H 3.103790 2.670123 3.093923 1.761793 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783778 1.048407 0.276204 2 6 0 -0.527092 -0.296611 -0.376703 3 6 0 0.689846 -1.011697 0.223529 4 6 0 2.031002 -0.349223 -0.046693 5 8 0 3.120830 -0.743856 0.384339 6 8 0 -0.528268 1.333324 1.457154 7 8 0 -1.371189 1.939200 -0.596886 8 8 0 1.920242 0.769521 -0.863220 9 1 0 -1.566434 2.795373 -0.151986 10 1 0 2.798384 1.187884 -1.014582 11 16 0 -2.105206 -1.372077 -0.200568 12 1 0 -2.048127 -1.479130 1.174090 13 1 0 -0.431257 -0.155866 -1.453881 14 1 0 0.747937 -2.034723 -0.166525 15 1 0 0.590003 -1.091087 1.312842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8260168 0.9405832 0.7380580 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3107276494 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=10230463. SCF Done: E(RB3LYP) = -466.984856758 A.U. after 9 cycles Convg = 0.7745D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000039865 0.000009309 0.000001325 2 6 -0.000024432 0.000026427 -0.000004514 3 6 -0.000006597 0.000009281 -0.000006601 4 6 -0.000014581 -0.000020193 0.000009097 5 8 0.000007123 -0.000003474 -0.000006445 6 8 -0.000003487 0.000005957 0.000001200 7 8 -0.000013624 -0.000013894 0.000015609 8 8 0.000000138 0.000023044 -0.000012169 9 1 0.000000732 0.000012413 -0.000003285 10 1 0.000003864 -0.000018248 0.000015000 11 16 0.000027873 -0.000034927 0.000015804 12 1 -0.000004136 0.000002732 0.000001177 13 1 -0.000003865 0.000000507 -0.000005580 14 1 -0.000014310 -0.000000165 0.000011223 15 1 0.000005437 0.000001232 -0.000031843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039865 RMS 0.000014725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043546 RMS 0.000011429 Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 DE= -1.12D-06 DEPred=-7.90D-07 R= 1.42D+00 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 2.2631D+00 7.0791D-02 Trust test= 1.42D+00 RLast= 2.36D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00184 0.00421 0.00554 0.00843 Eigenvalues --- 0.01881 0.02199 0.02866 0.03992 0.04339 Eigenvalues --- 0.04763 0.05105 0.05839 0.07944 0.08679 Eigenvalues --- 0.11880 0.12774 0.15146 0.15651 0.18005 Eigenvalues --- 0.18683 0.21488 0.24442 0.25206 0.25544 Eigenvalues --- 0.26108 0.28622 0.28960 0.29089 0.34165 Eigenvalues --- 0.36276 0.36849 0.37365 0.41234 0.42125 Eigenvalues --- 0.51519 0.55470 0.78827 0.79944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.03815123D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90253 0.27354 -0.21209 -0.02694 0.06295 Iteration 1 RMS(Cart)= 0.00113332 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86669 -0.00001 0.00005 -0.00003 0.00002 2.86671 R2 2.34593 0.00000 0.00001 -0.00001 0.00000 2.34593 R3 2.60539 0.00001 -0.00003 0.00004 0.00001 2.60539 R4 2.89848 -0.00002 0.00001 -0.00004 0.00000 2.89847 R5 3.62418 -0.00004 0.00003 -0.00021 -0.00018 3.62400 R6 2.06085 0.00000 0.00000 -0.00002 -0.00001 2.06084 R7 2.87250 0.00002 0.00002 0.00004 0.00009 2.87259 R8 2.07190 0.00001 0.00001 0.00004 0.00005 2.07195 R9 2.07257 0.00002 0.00000 0.00003 0.00003 2.07260 R10 2.33689 0.00000 0.00001 -0.00001 0.00000 2.33689 R11 2.62568 -0.00001 0.00000 -0.00002 -0.00002 2.62566 R12 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 R13 8.04506 -0.00001 0.00139 -0.00066 0.00073 8.04579 R14 1.86027 0.00003 0.00002 0.00001 0.00003 1.86031 R15 4.90411 0.00000 -0.00060 -0.00110 -0.00173 4.90238 R16 2.60782 0.00000 0.00000 -0.00001 -0.00001 2.60781 A1 2.18720 0.00000 0.00003 0.00000 0.00003 2.18722 A2 1.95239 -0.00002 -0.00004 -0.00001 -0.00005 1.95234 A3 2.14340 0.00001 0.00001 0.00001 0.00002 2.14342 A4 1.95971 -0.00002 -0.00013 -0.00005 -0.00018 1.95953 A5 1.89488 0.00000 0.00005 0.00000 0.00005 1.89493 A6 1.90240 0.00001 -0.00005 0.00004 -0.00001 1.90239 A7 1.93423 0.00001 0.00007 0.00000 0.00006 1.93429 A8 1.95733 0.00001 0.00011 -0.00002 0.00010 1.95743 A9 1.80842 -0.00001 -0.00003 0.00003 -0.00001 1.80841 A10 2.01227 -0.00001 -0.00001 -0.00017 -0.00011 2.01216 A11 1.91541 0.00000 -0.00005 0.00000 -0.00008 1.91533 A12 1.92858 -0.00002 -0.00011 -0.00002 -0.00014 1.92844 A13 1.87199 0.00000 -0.00004 0.00009 0.00003 1.87202 A14 1.86338 0.00002 0.00004 0.00008 0.00009 1.86347 A15 1.86568 0.00001 0.00019 0.00005 0.00025 1.86593 A16 2.18526 0.00000 0.00003 0.00003 0.00003 2.18529 A17 1.96605 0.00001 -0.00004 -0.00002 0.00000 1.96605 A18 2.13179 -0.00001 0.00000 0.00000 -0.00003 2.13176 A19 1.93932 -0.00001 -0.00004 -0.00002 -0.00006 1.93925 A20 1.94060 0.00001 0.00016 -0.00009 0.00007 1.94068 A21 1.67192 0.00001 0.00002 0.00006 0.00008 1.67200 D1 -0.53952 0.00000 0.00029 -0.00026 0.00003 -0.53949 D2 1.60520 0.00000 0.00031 -0.00029 0.00002 1.60523 D3 -2.71923 -0.00001 0.00028 -0.00023 0.00003 -2.71920 D4 2.62305 0.00001 0.00006 -0.00011 -0.00003 2.62301 D5 -1.51542 0.00000 0.00009 -0.00013 -0.00004 -1.51546 D6 0.44334 0.00000 0.00005 -0.00008 -0.00003 0.44330 D7 3.10098 -0.00001 0.00029 -0.00064 -0.00035 3.10063 D8 -0.02025 0.00000 0.00007 -0.00049 -0.00041 -0.02067 D9 -1.17489 -0.00001 0.00020 -0.00006 0.00015 -1.17475 D10 2.99270 0.00000 0.00030 -0.00005 0.00024 2.99294 D11 0.93956 -0.00001 0.00016 -0.00010 0.00007 0.93963 D12 2.98590 0.00000 0.00019 -0.00004 0.00016 2.98606 D13 0.87031 0.00000 0.00029 -0.00002 0.00026 0.87057 D14 -1.18283 0.00000 0.00015 -0.00007 0.00008 -1.18274 D15 0.97426 -0.00001 0.00012 -0.00006 0.00008 0.97434 D16 -1.14134 0.00000 0.00022 -0.00005 0.00018 -1.14116 D17 3.08872 0.00000 0.00008 -0.00009 0.00000 3.08872 D18 -1.15017 0.00001 0.00009 -0.00018 -0.00010 -1.15027 D19 1.00986 -0.00001 0.00000 -0.00024 -0.00025 1.00962 D20 3.11248 0.00000 0.00014 -0.00025 -0.00010 3.11238 D21 3.09902 -0.00001 -0.00196 -0.00056 -0.00252 3.09650 D22 -0.05561 -0.00001 -0.00198 -0.00054 -0.00251 -0.05812 D23 -1.04521 -0.00001 -0.00206 -0.00062 -0.00268 -1.04789 D24 2.08334 -0.00001 -0.00208 -0.00059 -0.00266 2.08068 D25 0.94958 0.00001 -0.00184 -0.00048 -0.00233 0.94725 D26 -2.20504 0.00001 -0.00186 -0.00046 -0.00232 -2.20736 D27 3.12879 0.00001 0.00032 0.00001 0.00033 3.12911 D28 -0.02539 0.00001 0.00030 0.00003 0.00034 -0.02505 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004499 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-5.948619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909380 0.796677 -1.144024 2 6 0 -1.516292 1.639483 -0.038305 3 6 0 -0.449089 2.261298 0.871083 4 6 0 0.336599 1.274283 1.719157 5 8 0 1.266163 1.569442 2.479447 6 8 0 0.192661 0.999463 -1.678339 7 8 0 -1.744939 -0.232664 -1.522380 8 8 0 -0.109738 -0.033047 1.570093 9 1 0 -1.357043 -0.749468 -2.265036 10 1 0 0.420325 -0.654852 2.119179 11 16 0 -2.608542 2.998982 -0.836103 12 1 0 -1.569888 3.671754 -1.446810 13 1 0 -2.229416 1.032211 0.520237 14 1 0 -0.917920 2.977650 1.556057 15 1 0 0.283302 2.820825 0.276572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516997 0.000000 3 C 2.533306 1.533807 0.000000 4 C 3.158858 2.579777 1.520110 0.000000 5 O 4.296475 3.753136 2.451038 1.236627 0.000000 6 O 1.241414 2.453540 2.916097 3.411631 4.331797 7 O 1.378715 2.399937 3.691577 4.136575 5.322494 8 O 2.948610 2.713428 2.422353 1.389442 2.299565 9 H 1.961539 3.269676 4.441209 4.778890 5.896496 10 H 3.810978 3.697188 3.289006 1.971951 2.406807 11 S 2.798591 1.917740 2.849895 4.263543 5.296205 12 H 2.965471 2.473233 2.935677 4.405214 5.279999 13 H 2.137226 1.090548 2.191647 2.842612 4.043043 14 H 3.470901 2.165809 1.096427 2.121763 2.757882 15 H 2.745498 2.175604 1.096772 2.115581 2.717468 6 7 8 9 10 6 O 0.000000 7 O 2.301468 0.000000 8 O 3.421963 3.503872 0.000000 9 H 2.409264 0.984423 4.096003 0.000000 10 H 4.148461 4.257648 0.984431 4.731737 0.000000 11 S 3.543187 3.414722 4.607276 4.202259 5.590906 12 H 3.209568 3.909071 4.995927 4.501334 5.949516 13 H 3.271279 2.450900 2.594226 3.419526 3.524759 14 H 3.950687 4.524031 3.117314 5.355837 3.911914 15 H 2.673435 4.083355 3.157889 4.679476 3.936281 11 12 13 14 15 11 S 0.000000 12 H 1.379996 0.000000 13 H 2.419004 3.357296 0.000000 14 H 2.929350 3.150247 2.564699 0.000000 15 H 3.103635 2.669913 3.093908 1.761990 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783392 1.048479 0.276490 2 6 0 -0.527243 -0.296516 -0.376700 3 6 0 0.689550 -1.011926 0.223438 4 6 0 2.030792 -0.349482 -0.046699 5 8 0 3.120319 -0.742799 0.386291 6 8 0 -0.527639 1.333129 1.457453 7 8 0 -1.370548 1.939608 -0.596432 8 8 0 1.920494 0.767556 -0.865605 9 1 0 -1.565732 2.795651 -0.151256 10 1 0 2.798668 1.185822 -1.017161 11 16 0 -2.105582 -1.371495 -0.200645 12 1 0 -2.048427 -1.479017 1.173968 13 1 0 -0.431475 -0.155595 -1.453856 14 1 0 0.747469 -2.034860 -0.166949 15 1 0 0.589547 -1.091373 1.312748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8260111 0.9404823 0.7382149 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3104525644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=10230463. SCF Done: E(RB3LYP) = -466.984856819 A.U. after 9 cycles Convg = 0.3249D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000014664 0.000006822 0.000011187 2 6 -0.000007337 0.000011886 -0.000007174 3 6 -0.000009792 -0.000006782 -0.000004538 4 6 0.000014073 -0.000001844 -0.000005969 5 8 -0.000005298 0.000004184 0.000000531 6 8 -0.000004627 0.000002568 0.000000544 7 8 -0.000005955 -0.000007554 -0.000001376 8 8 -0.000011650 0.000004359 -0.000009432 9 1 -0.000000954 0.000000552 -0.000002445 10 1 0.000001690 -0.000000110 0.000004642 11 16 0.000011929 -0.000017570 0.000005826 12 1 -0.000001040 0.000001611 0.000001240 13 1 0.000002828 -0.000000694 0.000001031 14 1 0.000002025 0.000000982 0.000001545 15 1 -0.000000557 0.000001590 0.000004386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017570 RMS 0.000006677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020581 RMS 0.000003995 Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 DE= -6.12D-08 DEPred=-5.95D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.50D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00188 0.00429 0.00540 0.00840 Eigenvalues --- 0.01907 0.02150 0.03035 0.04049 0.04271 Eigenvalues --- 0.04805 0.05182 0.05857 0.07829 0.08851 Eigenvalues --- 0.11716 0.12910 0.15213 0.15763 0.18002 Eigenvalues --- 0.18690 0.21378 0.24362 0.25099 0.25417 Eigenvalues --- 0.26128 0.28677 0.29136 0.29547 0.34058 Eigenvalues --- 0.36675 0.36848 0.37426 0.41259 0.42193 Eigenvalues --- 0.51594 0.55479 0.78924 0.79942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.52551740D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18955 -0.15666 -0.08996 0.06145 -0.00438 Iteration 1 RMS(Cart)= 0.00047055 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86671 -0.00001 -0.00002 0.00001 -0.00001 2.86670 R2 2.34593 0.00000 0.00000 -0.00001 -0.00001 2.34592 R3 2.60539 0.00001 0.00001 0.00003 0.00004 2.60544 R4 2.89847 -0.00001 -0.00002 -0.00001 -0.00003 2.89845 R5 3.62400 -0.00002 -0.00004 -0.00008 -0.00012 3.62389 R6 2.06084 0.00000 -0.00001 0.00000 0.00000 2.06083 R7 2.87259 0.00000 0.00002 -0.00003 -0.00001 2.87258 R8 2.07195 0.00000 0.00001 0.00000 0.00002 2.07197 R9 2.07260 0.00000 -0.00001 -0.00001 -0.00001 2.07259 R10 2.33689 0.00000 -0.00001 0.00000 -0.00001 2.33688 R11 2.62566 0.00000 0.00001 0.00001 0.00001 2.62568 R12 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 R13 8.04579 0.00000 0.00057 -0.00021 0.00036 8.04615 R14 1.86031 0.00000 0.00000 0.00000 0.00001 1.86031 R15 4.90238 -0.00001 -0.00043 -0.00048 -0.00091 4.90146 R16 2.60781 0.00000 0.00000 0.00000 0.00000 2.60782 A1 2.18722 0.00000 0.00001 0.00002 0.00003 2.18725 A2 1.95234 0.00000 -0.00001 -0.00001 -0.00002 1.95232 A3 2.14342 0.00000 0.00000 -0.00001 0.00000 2.14342 A4 1.95953 0.00000 -0.00003 0.00001 -0.00002 1.95952 A5 1.89493 0.00000 0.00005 -0.00002 0.00004 1.89497 A6 1.90239 0.00000 -0.00004 0.00000 -0.00003 1.90236 A7 1.93429 0.00000 0.00000 0.00004 0.00004 1.93433 A8 1.95743 0.00000 0.00002 -0.00005 -0.00004 1.95740 A9 1.80841 0.00000 -0.00001 0.00002 0.00002 1.80843 A10 2.01216 0.00000 -0.00004 -0.00001 -0.00005 2.01210 A11 1.91533 0.00000 -0.00003 0.00003 0.00000 1.91533 A12 1.92844 0.00000 0.00004 0.00004 0.00008 1.92852 A13 1.87202 0.00000 0.00003 -0.00005 -0.00003 1.87200 A14 1.86347 0.00000 -0.00001 0.00002 0.00001 1.86348 A15 1.86593 0.00000 0.00001 -0.00002 -0.00001 1.86592 A16 2.18529 0.00000 0.00001 0.00001 0.00002 2.18532 A17 1.96605 0.00000 -0.00001 -0.00005 -0.00007 1.96599 A18 2.13176 0.00001 0.00000 0.00004 0.00004 2.13180 A19 1.93925 0.00000 0.00000 0.00001 0.00001 1.93926 A20 1.94068 0.00000 -0.00002 0.00001 0.00000 1.94067 A21 1.67200 0.00000 0.00001 0.00002 0.00003 1.67203 D1 -0.53949 0.00000 0.00032 -0.00016 0.00016 -0.53933 D2 1.60523 0.00000 0.00034 -0.00012 0.00022 1.60545 D3 -2.71920 0.00000 0.00035 -0.00010 0.00024 -2.71895 D4 2.62301 0.00000 0.00030 -0.00010 0.00020 2.62321 D5 -1.51546 0.00000 0.00032 -0.00005 0.00026 -1.51519 D6 0.44330 0.00000 0.00032 -0.00004 0.00028 0.44359 D7 3.10063 0.00000 -0.00010 -0.00005 -0.00015 3.10048 D8 -0.02067 0.00000 -0.00012 0.00001 -0.00011 -0.02077 D9 -1.17475 0.00000 0.00038 -0.00009 0.00030 -1.17445 D10 2.99294 0.00000 0.00040 -0.00003 0.00037 2.99331 D11 0.93963 0.00000 0.00037 -0.00004 0.00033 0.93996 D12 2.98606 0.00000 0.00033 -0.00010 0.00024 2.98630 D13 0.87057 0.00000 0.00035 -0.00004 0.00031 0.87087 D14 -1.18274 0.00000 0.00032 -0.00005 0.00027 -1.18247 D15 0.97434 0.00000 0.00033 -0.00012 0.00021 0.97455 D16 -1.14116 0.00000 0.00034 -0.00006 0.00028 -1.14088 D17 3.08872 0.00000 0.00031 -0.00007 0.00025 3.08896 D18 -1.15027 0.00000 -0.00022 -0.00017 -0.00039 -1.15066 D19 1.00962 0.00000 -0.00022 -0.00015 -0.00036 1.00925 D20 3.11238 0.00000 -0.00020 -0.00018 -0.00038 3.11200 D21 3.09650 0.00000 -0.00104 0.00007 -0.00097 3.09553 D22 -0.05812 0.00000 -0.00114 -0.00004 -0.00118 -0.05930 D23 -1.04789 0.00000 -0.00108 0.00006 -0.00102 -1.04891 D24 2.08068 0.00000 -0.00118 -0.00006 -0.00124 2.07944 D25 0.94725 0.00000 -0.00106 0.00002 -0.00104 0.94621 D26 -2.20736 0.00000 -0.00116 -0.00010 -0.00126 -2.20862 D27 3.12911 0.00001 0.00012 0.00014 0.00026 3.12937 D28 -0.02505 0.00000 0.00002 0.00003 0.00005 -0.02500 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001930 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-7.819027D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909218 0.796629 -1.144005 2 6 0 -1.516248 1.639430 -0.038354 3 6 0 -0.449132 2.261324 0.871056 4 6 0 0.336797 1.274281 1.718863 5 8 0 1.266992 1.569303 2.478425 6 8 0 0.192904 0.999346 -1.678167 7 8 0 -1.744832 -0.232632 -1.522539 8 8 0 -0.110347 -0.032876 1.570634 9 1 0 -1.356935 -0.749370 -2.265243 10 1 0 0.419701 -0.654730 2.119688 11 16 0 -2.608608 2.998742 -0.836172 12 1 0 -1.569991 3.671944 -1.446470 13 1 0 -2.229297 1.032079 0.520194 14 1 0 -0.918091 2.977401 1.556246 15 1 0 0.283107 2.821168 0.276671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516992 0.000000 3 C 2.533275 1.533791 0.000000 4 C 3.158595 2.579714 1.520104 0.000000 5 O 4.295919 3.753069 2.451043 1.236623 0.000000 6 O 1.241409 2.453547 2.916048 3.411173 4.330793 7 O 1.378738 2.399932 3.691606 4.136503 5.322196 8 O 2.948820 2.713302 2.422300 1.389449 2.299592 9 H 1.961565 3.269676 4.441256 4.778807 5.896069 10 H 3.811058 3.697055 3.288970 1.971958 2.406848 11 S 2.798570 1.917679 2.849868 4.263494 5.296237 12 H 2.965729 2.473215 2.935490 4.404993 5.279619 13 H 2.137196 1.090545 2.191605 2.842588 4.043181 14 H 3.470908 2.165804 1.096437 2.121746 2.758214 15 H 2.745673 2.175644 1.096765 2.115576 2.717153 6 7 8 9 10 6 O 0.000000 7 O 2.301480 0.000000 8 O 3.422301 3.504164 0.000000 9 H 2.409288 0.984424 4.096498 0.000000 10 H 4.148627 4.257838 0.984436 4.732125 0.000000 11 S 3.543305 3.414527 4.607031 4.202057 5.590673 12 H 3.210026 3.909230 4.995915 4.501534 5.949493 13 H 3.271226 2.450910 2.593742 3.419537 3.524329 14 H 3.950751 4.524017 3.116797 5.355855 3.911461 15 H 2.673680 4.083552 3.158277 4.679724 3.936653 11 12 13 14 15 11 S 0.000000 12 H 1.379997 0.000000 13 H 2.418961 3.357282 0.000000 14 H 2.929499 3.150186 2.564555 0.000000 15 H 3.103541 2.669646 3.093916 1.761987 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783166 1.048501 0.276593 2 6 0 -0.527293 -0.296508 -0.376665 3 6 0 0.689470 -1.012078 0.223304 4 6 0 2.030680 -0.349526 -0.046685 5 8 0 3.120120 -0.742334 0.386971 6 8 0 -0.527086 1.333160 1.457477 7 8 0 -1.370551 1.939649 -0.596190 8 8 0 1.920430 0.766826 -0.866545 9 1 0 -1.565686 2.795672 -0.150950 10 1 0 2.798588 1.185093 -1.018219 11 16 0 -2.105718 -1.371243 -0.200574 12 1 0 -2.048230 -1.479315 1.173983 13 1 0 -0.431566 -0.155524 -1.453814 14 1 0 0.747425 -2.034901 -0.167399 15 1 0 0.589512 -1.091872 1.312586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8260819 0.9404736 0.7382886 Standard basis: LANL2DZ (5D, 7F) There are 92 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 236 primitive gaussians, 92 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3142006748 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 92 RedAO= T NBF= 92 NBsUse= 92 1.00D-06 NBFU= 92 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=10230463. SCF Done: E(RB3LYP) = -466.984856828 A.U. after 8 cycles Convg = 0.3934D-08 -V/T = 2.0192 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11569 LenC2= 1583 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.000000721 0.000000180 -0.000000853 2 6 -0.000004322 0.000002564 -0.000002761 3 6 -0.000000511 0.000000271 -0.000000677 4 6 0.000001745 0.000001004 0.000001737 5 8 -0.000002707 -0.000001118 -0.000001876 6 8 0.000000453 0.000001556 0.000001138 7 8 0.000000824 -0.000000173 0.000000663 8 8 0.000000474 -0.000001004 -0.000000741 9 1 0.000000371 0.000000878 0.000000116 10 1 0.000000909 0.000001135 0.000000339 11 16 0.000003483 -0.000005105 0.000001227 12 1 -0.000000822 -0.000000134 0.000000516 13 1 0.000001278 -0.000000340 0.000001469 14 1 -0.000000354 -0.000000673 -0.000002152 15 1 -0.000001542 0.000000961 0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005105 RMS 0.000001637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006074 RMS 0.000001254 Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 DE= -8.82D-09 DEPred=-7.82D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.19D-03 DXMaxT set to 1.35D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 0 -1 1 1 0 0 0 0 -1 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00184 0.00435 0.00514 0.00853 Eigenvalues --- 0.01873 0.02130 0.02997 0.04090 0.04329 Eigenvalues --- 0.04872 0.05179 0.05924 0.07952 0.08985 Eigenvalues --- 0.11688 0.12957 0.15260 0.15805 0.17493 Eigenvalues --- 0.18751 0.21014 0.23735 0.25092 0.25288 Eigenvalues --- 0.26141 0.28656 0.29106 0.29528 0.33725 Eigenvalues --- 0.36398 0.36868 0.37431 0.41322 0.42225 Eigenvalues --- 0.51535 0.55506 0.78728 0.80022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.02801879D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06213 -0.05655 -0.01071 0.00401 0.00112 Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86670 0.00000 0.00000 0.00000 -0.00001 2.86669 R2 2.34592 0.00000 0.00000 0.00000 0.00000 2.34592 R3 2.60544 0.00000 0.00000 0.00000 0.00000 2.60544 R4 2.89845 0.00000 0.00000 0.00000 0.00000 2.89844 R5 3.62389 -0.00001 -0.00001 -0.00002 -0.00003 3.62386 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.87258 0.00000 0.00000 0.00000 0.00000 2.87258 R8 2.07197 0.00000 0.00000 -0.00001 0.00000 2.07196 R9 2.07259 0.00000 0.00000 0.00000 0.00000 2.07258 R10 2.33688 0.00000 0.00000 0.00000 0.00000 2.33687 R11 2.62568 0.00000 0.00000 0.00000 0.00000 2.62568 R12 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 R13 8.04615 0.00000 0.00007 -0.00013 -0.00006 8.04609 R14 1.86031 0.00000 0.00000 0.00000 0.00000 1.86031 R15 4.90146 0.00000 -0.00007 0.00002 -0.00005 4.90141 R16 2.60782 0.00000 0.00000 0.00000 0.00000 2.60781 A1 2.18725 0.00000 0.00000 0.00000 0.00000 2.18725 A2 1.95232 0.00000 0.00000 -0.00001 -0.00001 1.95231 A3 2.14342 0.00000 0.00000 0.00001 0.00001 2.14343 A4 1.95952 0.00000 0.00000 -0.00001 -0.00001 1.95951 A5 1.89497 0.00000 0.00000 -0.00001 0.00000 1.89496 A6 1.90236 0.00000 0.00000 0.00000 0.00001 1.90237 A7 1.93433 0.00000 0.00000 0.00001 0.00001 1.93434 A8 1.95740 0.00000 -0.00001 -0.00001 -0.00002 1.95738 A9 1.80843 0.00000 0.00000 0.00001 0.00002 1.80844 A10 2.01210 0.00000 0.00000 -0.00001 -0.00001 2.01209 A11 1.91533 0.00000 -0.00001 0.00000 -0.00001 1.91532 A12 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A13 1.87200 0.00000 0.00000 0.00001 0.00001 1.87201 A14 1.86348 0.00000 0.00000 0.00000 0.00001 1.86349 A15 1.86592 0.00000 -0.00001 0.00000 -0.00001 1.86591 A16 2.18532 0.00000 0.00000 0.00000 0.00000 2.18532 A17 1.96599 0.00000 0.00000 0.00001 0.00000 1.96599 A18 2.13180 0.00000 0.00000 -0.00001 -0.00001 2.13180 A19 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A20 1.94067 0.00000 -0.00001 -0.00001 -0.00001 1.94066 A21 1.67203 0.00000 0.00000 0.00000 0.00000 1.67203 D1 -0.53933 0.00000 0.00002 0.00000 0.00002 -0.53931 D2 1.60545 0.00000 0.00002 0.00000 0.00002 1.60547 D3 -2.71895 0.00000 0.00003 0.00001 0.00004 -2.71891 D4 2.62321 0.00000 0.00002 0.00000 0.00002 2.62323 D5 -1.51519 0.00000 0.00002 0.00000 0.00002 -1.51517 D6 0.44359 0.00000 0.00003 0.00001 0.00004 0.44363 D7 3.10048 0.00000 -0.00001 -0.00002 -0.00003 3.10045 D8 -0.02077 0.00000 -0.00001 -0.00002 -0.00003 -0.02080 D9 -1.17445 0.00000 0.00004 -0.00001 0.00003 -1.17442 D10 2.99331 0.00000 0.00005 -0.00002 0.00003 2.99334 D11 0.93996 0.00000 0.00005 -0.00001 0.00004 0.94001 D12 2.98630 0.00000 0.00004 0.00000 0.00004 2.98634 D13 0.87087 0.00000 0.00004 -0.00001 0.00003 0.87091 D14 -1.18247 0.00000 0.00005 0.00000 0.00005 -1.18243 D15 0.97455 0.00000 0.00004 -0.00002 0.00002 0.97457 D16 -1.14088 0.00000 0.00004 -0.00002 0.00002 -1.14086 D17 3.08896 0.00000 0.00005 -0.00002 0.00003 3.08900 D18 -1.15066 0.00000 -0.00003 -0.00002 -0.00005 -1.15071 D19 1.00925 0.00000 -0.00002 -0.00003 -0.00006 1.00920 D20 3.11200 0.00000 -0.00003 -0.00003 -0.00006 3.11193 D21 3.09553 0.00000 -0.00013 0.00009 -0.00004 3.09550 D22 -0.05930 0.00000 -0.00015 0.00011 -0.00003 -0.05933 D23 -1.04891 0.00000 -0.00014 0.00009 -0.00004 -1.04895 D24 2.07944 0.00000 -0.00016 0.00012 -0.00004 2.07940 D25 0.94621 0.00000 -0.00015 0.00010 -0.00005 0.94617 D26 -2.20862 0.00000 -0.00016 0.00012 -0.00005 -2.20866 D27 3.12937 0.00000 0.00001 -0.00002 0.00000 3.12937 D28 -0.02500 0.00000 -0.00001 0.00000 0.00000 -0.02500 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-3.158325D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.517 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2414 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3787 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R5 R(2,11) 1.9177 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5201 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0968 -DE/DX = 0.0 ! ! R10 R(4,5) 1.2366 -DE/DX = 0.0 ! ! R11 R(4,8) 1.3894 -DE/DX = 0.0 ! ! R12 R(7,9) 0.9844 -DE/DX = 0.0 ! ! R13 R(7,10) 4.2578 -DE/DX = 0.0 ! ! R14 R(8,10) 0.9844 -DE/DX = 0.0 ! ! R15 R(8,13) 2.5937 -DE/DX = 0.0 ! ! R16 R(11,12) 1.38 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.3202 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.8595 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.8089 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.2721 -DE/DX = 0.0 ! ! A5 A(1,2,11) 108.5737 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.9972 -DE/DX = 0.0 ! ! A7 A(3,2,11) 110.8289 -DE/DX = 0.0 ! ! A8 A(3,2,13) 112.1505 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.6152 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2851 -DE/DX = 0.0 ! ! A11 A(2,3,14) 109.7403 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.4959 -DE/DX = 0.0 ! ! A13 A(4,3,14) 107.2576 -DE/DX = 0.0 ! ! A14 A(4,3,15) 106.7696 -DE/DX = 0.0 ! ! A15 A(14,3,15) 106.9093 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.2096 -DE/DX = 0.0 ! ! A17 A(3,4,8) 112.6427 -DE/DX = 0.0 ! ! A18 A(5,4,8) 122.1432 -DE/DX = 0.0 ! ! A19 A(1,7,9) 111.1115 -DE/DX = 0.0 ! ! A20 A(4,8,10) 111.1923 -DE/DX = 0.0 ! ! A21 A(2,11,12) 95.8005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.9012 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 91.9856 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -155.7846 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 150.299 -DE/DX = 0.0 ! ! D5 D(7,1,2,11) -86.8141 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 25.4157 -DE/DX = 0.0 ! ! D7 D(2,1,7,9) 177.6447 -DE/DX = 0.0 ! ! D8 D(6,1,7,9) -1.1901 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -67.2911 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 171.504 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 53.856 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) 171.1022 -DE/DX = 0.0 ! ! D13 D(11,2,3,14) 49.8973 -DE/DX = 0.0 ! ! D14 D(11,2,3,15) -67.7507 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 55.8376 -DE/DX = 0.0 ! ! D16 D(13,2,3,14) -65.3674 -DE/DX = 0.0 ! ! D17 D(13,2,3,15) 176.9846 -DE/DX = 0.0 ! ! D18 D(1,2,11,12) -65.928 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 57.8259 -DE/DX = 0.0 ! ! D20 D(13,2,11,12) 178.3043 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 177.3609 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -3.3976 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) -60.0981 -DE/DX = 0.0 ! ! D24 D(14,3,4,8) 119.1434 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 54.2141 -DE/DX = 0.0 ! ! D26 D(15,3,4,8) -126.5444 -DE/DX = 0.0 ! ! D27 D(3,4,8,10) 179.2997 -DE/DX = 0.0 ! ! D28 D(5,4,8,10) -1.4322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909218 0.796629 -1.144005 2 6 0 -1.516248 1.639430 -0.038354 3 6 0 -0.449132 2.261324 0.871056 4 6 0 0.336797 1.274281 1.718863 5 8 0 1.266992 1.569303 2.478425 6 8 0 0.192904 0.999346 -1.678167 7 8 0 -1.744832 -0.232632 -1.522539 8 8 0 -0.110347 -0.032876 1.570634 9 1 0 -1.356935 -0.749370 -2.265243 10 1 0 0.419701 -0.654730 2.119688 11 16 0 -2.608608 2.998742 -0.836172 12 1 0 -1.569991 3.671944 -1.446470 13 1 0 -2.229297 1.032079 0.520194 14 1 0 -0.918091 2.977401 1.556246 15 1 0 0.283107 2.821168 0.276671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516992 0.000000 3 C 2.533275 1.533791 0.000000 4 C 3.158595 2.579714 1.520104 0.000000 5 O 4.295919 3.753069 2.451043 1.236623 0.000000 6 O 1.241409 2.453547 2.916048 3.411173 4.330793 7 O 1.378738 2.399932 3.691606 4.136503 5.322196 8 O 2.948820 2.713302 2.422300 1.389449 2.299592 9 H 1.961565 3.269676 4.441256 4.778807 5.896069 10 H 3.811058 3.697055 3.288970 1.971958 2.406848 11 S 2.798570 1.917679 2.849868 4.263494 5.296237 12 H 2.965729 2.473215 2.935490 4.404993 5.279619 13 H 2.137196 1.090545 2.191605 2.842588 4.043181 14 H 3.470908 2.165804 1.096437 2.121746 2.758214 15 H 2.745673 2.175644 1.096765 2.115576 2.717153 6 7 8 9 10 6 O 0.000000 7 O 2.301480 0.000000 8 O 3.422301 3.504164 0.000000 9 H 2.409288 0.984424 4.096498 0.000000 10 H 4.148627 4.257838 0.984436 4.732125 0.000000 11 S 3.543305 3.414527 4.607031 4.202057 5.590673 12 H 3.210026 3.909230 4.995915 4.501534 5.949493 13 H 3.271226 2.450910 2.593742 3.419537 3.524329 14 H 3.950751 4.524017 3.116797 5.355855 3.911461 15 H 2.673680 4.083552 3.158277 4.679724 3.936653 11 12 13 14 15 11 S 0.000000 12 H 1.379997 0.000000 13 H 2.418961 3.357282 0.000000 14 H 2.929499 3.150186 2.564555 0.000000 15 H 3.103541 2.669646 3.093916 1.761987 0.000000 Stoichiometry C4H6O4S Framework group C1[X(C4H6O4S)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783166 1.048501 0.276593 2 6 0 -0.527293 -0.296508 -0.376665 3 6 0 0.689470 -1.012078 0.223304 4 6 0 2.030680 -0.349526 -0.046685 5 8 0 3.120120 -0.742334 0.386971 6 8 0 -0.527086 1.333160 1.457477 7 8 0 -1.370551 1.939649 -0.596190 8 8 0 1.920430 0.766826 -0.866545 9 1 0 -1.565686 2.795672 -0.150950 10 1 0 2.798588 1.185093 -1.018219 11 16 0 -2.105718 -1.371243 -0.200574 12 1 0 -2.048230 -1.479315 1.173983 13 1 0 -0.431566 -0.155524 -1.453814 14 1 0 0.747425 -2.034901 -0.167399 15 1 0 0.589512 -1.091872 1.312586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8260819 0.9404736 0.7382886 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21051 -19.20692 -19.16622 -19.16575 -10.36582 Alpha occ. eigenvalues -- -10.36563 -10.26836 -10.23760 -1.13456 -1.13179 Alpha occ. eigenvalues -- -1.04810 -1.04712 -0.85653 -0.76746 -0.71263 Alpha occ. eigenvalues -- -0.64937 -0.61505 -0.54700 -0.51390 -0.49790 Alpha occ. eigenvalues -- -0.49113 -0.47786 -0.46716 -0.43420 -0.41866 Alpha occ. eigenvalues -- -0.41003 -0.40406 -0.39549 -0.36044 -0.34034 Alpha occ. eigenvalues -- -0.33572 -0.30812 -0.29924 -0.26610 Alpha virt. eigenvalues -- -0.05317 -0.03288 0.01720 0.04000 0.05348 Alpha virt. eigenvalues -- 0.06034 0.12078 0.13738 0.15711 0.17009 Alpha virt. eigenvalues -- 0.18608 0.19799 0.20804 0.22126 0.26961 Alpha virt. eigenvalues -- 0.28481 0.29826 0.32464 0.35161 0.36438 Alpha virt. eigenvalues -- 0.38344 0.40010 0.40761 0.43289 0.45115 Alpha virt. eigenvalues -- 0.47787 0.48591 0.51955 0.52370 0.55324 Alpha virt. eigenvalues -- 0.57209 0.60675 0.64091 0.64819 0.68930 Alpha virt. eigenvalues -- 0.71192 0.71523 0.78087 0.80273 0.82269 Alpha virt. eigenvalues -- 0.85987 0.87460 0.89469 0.91742 0.93184 Alpha virt. eigenvalues -- 0.97673 1.02014 1.06758 1.13469 1.14675 Alpha virt. eigenvalues -- 1.18192 1.31136 1.51223 1.74483 1.77203 Alpha virt. eigenvalues -- 1.86175 1.91345 10.32349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884762 0.034797 -0.047090 -0.009896 -0.000498 0.648312 2 C 0.034797 6.032439 0.080062 -0.012268 0.003262 -0.069786 3 C -0.047090 0.080062 5.686033 0.161868 -0.046733 0.003206 4 C -0.009896 -0.012268 0.161868 4.762262 0.647078 0.001278 5 O -0.000498 0.003262 -0.046733 0.647078 7.741905 -0.000013 6 O 0.648312 -0.069786 0.003206 0.001278 -0.000013 7.759431 7 O 0.295829 -0.080341 0.004409 -0.000554 0.000000 -0.080176 8 O 0.003723 0.014089 -0.106583 0.285333 -0.084786 -0.001233 9 H -0.034743 0.006862 -0.000390 -0.000049 0.000000 0.002545 10 H -0.000059 -0.000283 0.008857 -0.032023 0.004362 -0.000012 11 S -0.078251 0.300311 -0.075979 0.006103 -0.000124 -0.002914 12 H -0.000068 -0.035168 -0.002106 -0.000183 0.000000 0.001141 13 H -0.017983 0.319428 -0.038954 -0.001077 0.000091 0.002148 14 H 0.006872 -0.034483 0.370788 -0.026820 -0.002636 0.000232 15 H -0.004440 -0.040598 0.384096 -0.031272 -0.003344 0.005654 7 8 9 10 11 12 1 C 0.295829 0.003723 -0.034743 -0.000059 -0.078251 -0.000068 2 C -0.080341 0.014089 0.006862 -0.000283 0.300311 -0.035168 3 C 0.004409 -0.106583 -0.000390 0.008857 -0.075979 -0.002106 4 C -0.000554 0.285333 -0.000049 -0.032023 0.006103 -0.000183 5 O 0.000000 -0.084786 0.000000 0.004362 -0.000124 0.000000 6 O -0.080176 -0.001233 0.002545 -0.000012 -0.002914 0.001141 7 O 8.031846 -0.000237 0.255593 0.000030 -0.001358 0.000130 8 O -0.000237 8.091076 -0.000042 0.255290 0.000034 0.000000 9 H 0.255593 -0.000042 0.379829 0.000000 -0.000657 0.000008 10 H 0.000030 0.255290 0.000000 0.367871 0.000000 0.000000 11 S -0.001358 0.000034 -0.000657 0.000000 5.584905 0.262436 12 H 0.000130 0.000000 0.000008 0.000000 0.262436 0.678349 13 H 0.007063 0.004890 -0.000081 -0.000149 -0.032792 0.002588 14 H -0.000026 -0.000221 0.000002 -0.000073 0.001441 -0.000742 15 H 0.000118 0.000318 0.000002 -0.000092 -0.002727 0.003167 13 14 15 1 C -0.017983 0.006872 -0.004440 2 C 0.319428 -0.034483 -0.040598 3 C -0.038954 0.370788 0.384096 4 C -0.001077 -0.026820 -0.031272 5 O 0.000091 -0.002636 -0.003344 6 O 0.002148 0.000232 0.005654 7 O 0.007063 -0.000026 0.000118 8 O 0.004890 -0.000221 0.000318 9 H -0.000081 0.000002 0.000002 10 H -0.000149 -0.000073 -0.000092 11 S -0.032792 0.001441 -0.002727 12 H 0.002588 -0.000742 0.003167 13 H 0.442208 -0.002086 0.002496 14 H -0.002086 0.441578 -0.015771 15 H 0.002496 -0.015771 0.440772 Mulliken atomic charges: 1 1 C 0.318735 2 C -0.518324 3 C -0.381484 4 C 0.250220 5 O -0.258563 6 O -0.269812 7 O -0.432325 8 O -0.461650 9 H 0.391122 10 H 0.396280 11 S 0.039573 12 H 0.090450 13 H 0.312211 14 H 0.261945 15 H 0.261623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318735 2 C -0.206114 3 C 0.142085 4 C 0.250220 5 O -0.258563 6 O -0.269812 7 O -0.041203 8 O -0.065370 11 S 0.130023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1314.2430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6559 Y= 1.0255 Z= -1.2818 Tot= 1.7677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3341 YY= -52.8565 ZZ= -62.3335 XY= 3.3771 XZ= -8.0737 YZ= -3.3721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1594 YY= 7.3182 ZZ= -2.1588 XY= 3.3771 XZ= -8.0737 YZ= -3.3721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1811 YYY= 38.3866 ZZZ= -8.0411 XYY= -6.6236 XXY= 34.8280 XXZ= -9.6973 XZZ= 4.9443 YZZ= -8.2393 YYZ= -0.6213 XYZ= 2.2694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1240.0687 YYYY= -460.4247 ZZZZ= -212.4718 XXXY= 79.6732 XXXZ= -88.3135 YYYX= -48.9149 YYYZ= -14.4553 ZZZX= -2.3821 ZZZY= -14.1991 XXYY= -245.9543 XXZZ= -213.8274 YYZZ= -137.3497 XXYZ= -12.9507 YYXZ= -20.9480 ZZXY= 13.9998 N-N= 4.323142006748D+02 E-N=-1.955879191920D+03 KE= 4.582038988809D+02 1|1|UNPC-TULINO-SERVER1|FOpt|RB3LYP|LANL2DZ|C4H6O4S1|ADMINISTRATOR|05- Oct-2011|0||# opt b3lyp/lanl2dz direct optcyc=100||MSAoptSKM||0,1|C,-0 .9092177116,0.796628783,-1.1440054976|C,-1.516248496,1.6394297831,-0.0 383541228|C,-0.4491324304,2.2613238069,0.8710558525|C,0.3367967539,1.2 742810888,1.7188630627|O,1.2669919783,1.5693028779,2.4784254252|O,0.19 29042339,0.9993461912,-1.6781665392|O,-1.7448317662,-0.2326324621,-1.5 225391898|O,-0.1103467965,-0.0328759705,1.5706337547|H,-1.3569348663,- 0.7493704041,-2.2652427914|H,0.4197010582,-0.654730311,2.1196880412|S, -2.6086083252,2.998742159,-0.8361715502|H,-1.5699912297,3.6719444337,- 1.4464699209|H,-2.2292966838,1.0320785689,0.5201941776|H,-0.9180913348 ,2.9774005878,1.5562463235|H,0.2831069162,2.8211684174,0.2766713945||V ersion=IA32W-G09RevB.01|State=1-A|HF=-466.9848568|RMSD=3.934e-009|RMSF =1.637e-006|Dipole=-0.4547234,-0.5146145,-0.1099226|Quadrupole=-7.9685 286,7.6630441,0.3054845,-1.7459027,-2.3036563,-1.5986049|PG=C01 [X(C4H 6O4S1)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 35 minutes 54.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 05 13:14:14 2011.