Entering Link 1 = C:\G09W\l1.exe PID= 2096. 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 19-Oct-2011 ****************************************** %chk=C:\G09W\Scratch\MBA.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 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; 1/14=-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; 1/14=-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; ------- MBA OPT ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21983 -1.3278 0.15437 C -0.45332 -0.34088 -1.00448 C -0.50521 1.07657 -0.40481 C 0.8821 1.3799 0.19097 C 1.11599 0.39291 1.34978 C 1.16751 -1.02468 0.7502 S 1.19684 0.8048 3.07958 C -0.52511 -0.69742 -2.50092 O 0.52697 -0.73291 -3.19045 O -1.7873 -0.98817 -3.10691 H -0.92241 -2.04534 0.52373 H -1.36781 1.70722 -0.34899 H 1.58447 2.09766 -0.17836 H 2.02995 -1.65555 0.69452 H 0.7267 -0.19168 3.78817 H -1.66053 -1.60863 -3.8284 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,12) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,13) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.54 estimate D2E/DX2 ! ! R11 R(5,7) 1.78 estimate D2E/DX2 ! ! R12 R(6,14) 1.07 estimate D2E/DX2 ! ! R13 R(7,15) 1.31 estimate D2E/DX2 ! ! R14 R(8,9) 1.2584 estimate D2E/DX2 ! ! R15 R(8,10) 1.43 estimate D2E/DX2 ! ! R16 R(10,16) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.5533 estimate D2E/DX2 ! ! A2 A(2,1,11) 126.1555 estimate D2E/DX2 ! ! A3 A(6,1,11) 126.1546 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.5754 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.1519 estimate D2E/DX2 ! ! A6 A(3,2,8) 126.1519 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.5533 estimate D2E/DX2 ! ! A8 A(2,3,12) 126.1555 estimate D2E/DX2 ! ! A9 A(4,3,12) 126.1546 estimate D2E/DX2 ! ! A10 A(3,4,5) 107.5584 estimate D2E/DX2 ! ! A11 A(3,4,13) 126.1523 estimate D2E/DX2 ! ! A12 A(5,4,13) 126.1529 estimate D2E/DX2 ! ! A13 A(4,5,6) 107.5811 estimate D2E/DX2 ! ! A14 A(4,5,7) 126.1453 estimate D2E/DX2 ! ! A15 A(6,5,7) 126.1453 estimate D2E/DX2 ! ! A16 A(1,6,5) 107.5584 estimate D2E/DX2 ! ! A17 A(1,6,14) 126.1523 estimate D2E/DX2 ! ! A18 A(5,6,14) 126.1529 estimate D2E/DX2 ! ! A19 A(5,7,15) 109.4712 estimate D2E/DX2 ! ! A20 A(2,8,9) 120.0 estimate D2E/DX2 ! ! A21 A(2,8,10) 120.0 estimate D2E/DX2 ! ! A22 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,10,16) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.4131 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 111.7759 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 111.5357 estimate D2E/DX2 ! ! D4 D(11,1,2,8) -72.2753 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 64.3847 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -111.5668 estimate D2E/DX2 ! ! D7 D(11,1,6,5) -111.5641 estimate D2E/DX2 ! ! D8 D(11,1,6,14) 72.4844 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 64.4131 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -111.5357 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -111.7759 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 72.2753 estimate D2E/DX2 ! ! D13 D(1,2,8,9) -87.7496 estimate D2E/DX2 ! ! D14 D(1,2,8,10) 92.2504 estimate D2E/DX2 ! ! D15 D(3,2,8,9) 87.7496 estimate D2E/DX2 ! ! D16 D(3,2,8,10) -92.2504 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -64.3847 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 111.5668 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 111.5641 estimate D2E/DX2 ! ! D20 D(12,3,4,13) -72.4844 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 64.386 estimate D2E/DX2 ! ! D22 D(3,4,5,7) -111.6876 estimate D2E/DX2 ! ! D23 D(13,4,5,6) -111.5655 estimate D2E/DX2 ! ! D24 D(13,4,5,7) 72.361 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -64.386 estimate D2E/DX2 ! ! D26 D(4,5,6,14) 111.5655 estimate D2E/DX2 ! ! D27 D(7,5,6,1) 111.6876 estimate D2E/DX2 ! ! D28 D(7,5,6,14) -72.361 estimate D2E/DX2 ! ! D29 D(4,5,7,15) 147.6817 estimate D2E/DX2 ! ! D30 D(6,5,7,15) -27.6817 estimate D2E/DX2 ! ! D31 D(2,8,10,16) -150.0 estimate D2E/DX2 ! ! D32 D(9,8,10,16) 30.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219834 -1.327803 0.154373 2 6 0 -0.453321 -0.340879 -1.004483 3 6 0 -0.505212 1.076575 -0.404805 4 6 0 0.882104 1.379904 0.190969 5 6 0 1.115987 0.392908 1.349785 6 6 0 1.167506 -1.024680 0.750195 7 16 0 1.196839 0.804798 3.079585 8 6 0 -0.525107 -0.697421 -2.500920 9 8 0 0.526967 -0.732912 -3.190450 10 8 0 -1.787303 -0.988166 -3.106912 11 1 0 -0.922411 -2.045343 0.523728 12 1 0 -1.367806 1.707222 -0.348994 13 1 0 1.584474 2.097661 -0.178357 14 1 0 2.029947 -1.655550 0.694515 15 1 0 0.726696 -0.191679 3.788175 16 1 0 -1.660528 -1.608634 -3.828402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539962 0.000000 3 C 2.484985 1.539962 0.000000 4 C 2.923574 2.484665 1.540000 0.000000 5 C 2.484808 2.922969 2.484808 1.540038 0.000000 6 C 1.540000 2.484665 2.923574 2.485200 1.540038 7 S 3.887392 4.551397 3.887392 2.962078 1.780000 8 C 2.746117 1.540000 2.746117 3.679917 4.325498 9 O 3.478427 2.427572 3.478427 4.003012 4.714674 10 O 3.634322 2.572683 3.634322 4.858962 5.495326 11 H 1.070000 2.336807 3.283686 3.885784 3.283672 12 H 3.283686 2.336807 1.070000 2.336834 3.283672 13 H 3.885877 3.283530 2.336811 1.070000 2.336852 14 H 2.336811 3.283530 3.885877 3.284065 2.336852 15 H 3.923163 4.938043 4.550510 3.928602 2.537525 16 H 4.244640 3.322510 4.501791 5.617089 6.207159 6 7 8 9 10 6 C 0.000000 7 S 2.962078 0.000000 8 C 3.679917 6.030241 0.000000 9 O 4.003012 6.490503 1.258400 0.000000 10 O 4.858962 7.098773 1.430000 2.329803 0.000000 11 H 2.336834 4.375721 3.335152 4.197415 3.879073 12 H 3.885784 4.375721 3.335152 4.197415 3.879073 13 H 3.284065 3.526463 4.202037 4.266517 5.428411 14 H 1.070000 3.526463 4.202037 4.266517 5.428411 15 H 3.180805 1.310000 6.432379 7.002430 7.382196 16 H 5.413164 7.855539 1.970203 2.441108 0.960000 11 12 13 14 15 11 H 0.000000 12 H 3.878371 0.000000 13 H 4.893043 2.982871 0.000000 14 H 2.982871 4.893043 3.879038 0.000000 15 H 4.100273 5.010881 4.659424 3.662255 0.000000 16 H 4.435828 4.815275 6.131027 5.837687 8.106716 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.209199 -1.262977 -0.457236 2 6 0 1.099895 -0.012152 -0.340716 3 6 0 0.220906 1.214756 -0.646584 4 6 0 -0.851426 1.304121 0.455105 5 6 0 -1.742198 0.053219 0.338975 6 6 0 -0.863134 -1.173826 0.644469 7 16 0 -3.448103 0.022512 -0.168315 8 6 0 2.576318 0.014277 0.096408 9 8 0 2.869682 0.106144 1.316682 10 8 0 3.613914 -0.065576 -0.884366 11 1 0 0.278868 -2.019610 -1.210598 12 1 0 0.297139 1.847443 -1.506117 13 1 0 -0.921107 2.060965 1.208253 14 1 0 -0.939382 -1.806753 1.503823 15 1 0 -3.695339 -1.097435 -0.801318 16 1 0 4.383337 -0.493869 -0.502066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1970158 0.5196487 0.5075076 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 435.0327234827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1861 LenP2D= 9494. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369083. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.404318719 A.U. after 38 cycles Convg = 0.5074D-08 -V/T = 2.0221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19226 -19.17441 -10.36895 -10.28960 -10.25207 Alpha occ. eigenvalues -- -10.22789 -10.22770 -10.22628 -10.21896 -1.11243 Alpha occ. eigenvalues -- -1.03463 -0.85326 -0.80441 -0.73229 -0.72548 Alpha occ. eigenvalues -- -0.65683 -0.59927 -0.58393 -0.55483 -0.51421 Alpha occ. eigenvalues -- -0.48639 -0.47004 -0.45797 -0.44197 -0.43407 Alpha occ. eigenvalues -- -0.42212 -0.39735 -0.38198 -0.36438 -0.33204 Alpha occ. eigenvalues -- -0.31709 -0.30099 -0.27285 -0.16484 -0.15538 Alpha virt. eigenvalues -- -0.10793 -0.09662 -0.09495 -0.03932 0.03350 Alpha virt. eigenvalues -- 0.04722 0.06665 0.11310 0.14482 0.14811 Alpha virt. eigenvalues -- 0.15681 0.16499 0.18732 0.20036 0.21640 Alpha virt. eigenvalues -- 0.24418 0.26574 0.27023 0.28037 0.28339 Alpha virt. eigenvalues -- 0.29878 0.30463 0.32847 0.34348 0.35860 Alpha virt. eigenvalues -- 0.36416 0.37853 0.38692 0.40102 0.41913 Alpha virt. eigenvalues -- 0.42651 0.43494 0.44286 0.45802 0.47218 Alpha virt. eigenvalues -- 0.48432 0.51065 0.51714 0.52225 0.52858 Alpha virt. eigenvalues -- 0.54844 0.55626 0.58284 0.59120 0.64152 Alpha virt. eigenvalues -- 0.70244 0.72047 0.73071 0.78758 0.83441 Alpha virt. eigenvalues -- 0.84813 0.90602 0.93662 1.00137 1.09223 Alpha virt. eigenvalues -- 1.12628 1.16842 1.20887 1.21368 1.25444 Alpha virt. eigenvalues -- 1.28406 1.30787 1.32308 1.72136 1.85086 Alpha virt. eigenvalues -- 10.53664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.490635 0.406968 -0.140469 0.039511 -0.113471 0.350644 2 C 0.406968 5.474126 0.404178 -0.156888 0.005715 -0.164999 3 C -0.140469 0.404178 5.461284 0.362053 -0.100719 0.027063 4 C 0.039511 -0.156888 0.362053 5.462116 0.377284 -0.097633 5 C -0.113471 0.005715 -0.100719 0.377284 5.556956 0.349101 6 C 0.350644 -0.164999 0.027063 -0.097633 0.349101 5.569131 7 S 0.011529 -0.006374 0.012271 -0.115217 0.128618 -0.112350 8 C -0.056137 0.034507 -0.060826 0.010811 -0.003402 0.011158 9 O -0.003542 -0.061166 -0.001259 0.000541 0.000040 0.000817 10 O 0.006211 -0.063619 0.004862 -0.000248 0.000016 -0.000206 11 H 0.347131 -0.027392 0.008070 -0.001426 0.002950 -0.022762 12 H 0.006905 -0.028562 0.350915 -0.022257 0.003219 -0.001342 13 H -0.001638 0.003353 -0.020328 0.352607 -0.031610 0.009021 14 H -0.019650 0.002628 -0.001271 0.006982 -0.027283 0.360336 15 H 0.000435 -0.000049 -0.000423 0.002032 -0.028019 -0.002197 16 H -0.000734 0.004768 -0.000517 0.000031 0.000000 0.000072 7 8 9 10 11 12 1 C 0.011529 -0.056137 -0.003542 0.006211 0.347131 0.006905 2 C -0.006374 0.034507 -0.061166 -0.063619 -0.027392 -0.028562 3 C 0.012271 -0.060826 -0.001259 0.004862 0.008070 0.350915 4 C -0.115217 0.010811 0.000541 -0.000248 -0.001426 -0.022257 5 C 0.128618 -0.003402 0.000040 0.000016 0.002950 0.003219 6 C -0.112350 0.011158 0.000817 -0.000206 -0.022762 -0.001342 7 S 5.779266 0.000111 0.000001 0.000000 -0.000324 -0.000342 8 C 0.000111 5.069115 0.621170 0.253861 -0.001403 -0.001271 9 O 0.000001 0.621170 7.753925 -0.082296 0.000068 0.000079 10 O 0.000000 0.253861 -0.082296 8.081944 -0.000051 0.000069 11 H -0.000324 -0.001403 0.000068 -0.000051 0.438005 -0.000214 12 H -0.000342 -0.001271 0.000079 0.000069 -0.000214 0.430210 13 H -0.000207 0.000029 -0.000015 0.000000 0.000005 -0.001042 14 H -0.000597 0.000008 -0.000012 0.000000 -0.000901 0.000002 15 H 0.259790 -0.000001 0.000000 0.000000 -0.000022 0.000003 16 H 0.000000 -0.030062 0.001097 0.240297 -0.000019 -0.000007 13 14 15 16 1 C -0.001638 -0.019650 0.000435 -0.000734 2 C 0.003353 0.002628 -0.000049 0.004768 3 C -0.020328 -0.001271 -0.000423 -0.000517 4 C 0.352607 0.006982 0.002032 0.000031 5 C -0.031610 -0.027283 -0.028019 0.000000 6 C 0.009021 0.360336 -0.002197 0.000072 7 S -0.000207 -0.000597 0.259790 0.000000 8 C 0.000029 0.000008 -0.000001 -0.030062 9 O -0.000015 -0.000012 0.000000 0.001097 10 O 0.000000 0.000000 0.000000 0.240297 11 H 0.000005 -0.000901 -0.000022 -0.000019 12 H -0.001042 0.000002 0.000003 -0.000007 13 H 0.428614 -0.000211 -0.000019 0.000000 14 H -0.000211 0.412831 0.000136 0.000000 15 H -0.000019 0.000136 0.651698 0.000000 16 H 0.000000 0.000000 0.000000 0.405989 Mulliken atomic charges: 1 1 C -0.324328 2 C 0.172806 3 C -0.304883 4 C -0.220298 5 C -0.119394 6 C -0.275853 7 S 0.043826 8 C 0.152333 9 O -0.229449 10 O -0.440841 11 H 0.258283 12 H 0.263634 13 H 0.261442 14 H 0.267000 15 H 0.116637 16 H 0.379085 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066044 2 C 0.172806 3 C -0.041248 4 C 0.041145 5 C -0.119394 6 C -0.008853 7 S 0.160462 8 C 0.152333 9 O -0.229449 10 O -0.061756 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1720.4846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2932 Y= -1.8907 Z= -1.5192 Tot= 2.7486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4835 YY= -61.2468 ZZ= -68.3294 XY= 0.3032 XZ= -1.2086 YZ= 1.5010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8697 YY= 2.1065 ZZ= -4.9762 XY= 0.3032 XZ= -1.2086 YZ= 1.5010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.7482 YYY= 0.0840 ZZZ= -2.5925 XYY= 3.8023 XXY= -40.1157 XXZ= -18.7838 XZZ= -16.9083 YZZ= -1.0964 YYZ= -0.6592 XYZ= -4.6433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1879.4888 YYYY= -333.4549 ZZZZ= -241.1917 XXXY= -11.4416 XXXZ= 33.4840 YYYX= -0.7052 YYYZ= 7.8421 ZZZX= -1.6732 ZZZY= -2.3217 XXYY= -402.6105 XXZZ= -454.7737 YYZZ= -73.8463 XXYZ= 27.1012 YYXZ= -2.5778 ZZXY= 2.3727 N-N= 4.350327234827D+02 E-N=-1.870082514340D+03 KE= 4.210943385799D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1861 LenP2D= 9494. 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 0.073697554 0.045601706 -0.069197634 2 6 -0.053924825 0.013603545 0.064523415 3 6 0.091898604 -0.057816144 -0.043318499 4 6 -0.056391052 -0.038959625 0.068776953 5 6 0.022012662 -0.035204140 -0.095678895 6 6 -0.080300069 0.052593192 0.045409982 7 16 0.037651502 0.059863353 0.001191662 8 6 -0.021328917 -0.000404836 -0.004587539 9 8 -0.022369476 -0.000483890 0.022393726 10 8 0.013645191 0.009573468 0.039168472 11 1 0.005194605 -0.035045323 -0.018987255 12 1 -0.000738244 0.024051093 -0.031551415 13 1 -0.004962622 0.032803679 0.016630429 14 1 0.002402755 -0.020067617 0.029148892 15 1 -0.008281049 -0.040297622 0.002660357 16 1 0.001793380 -0.009810840 -0.026582650 ------------------------------------------------------------------- Cartesian Forces: Max 0.095678895 RMS 0.041187255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049368458 RMS 0.022266856 Search for a local minimum. Step number 1 out of a maximum of 81 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 0.00242 0.00242 0.00243 0.00246 Eigenvalues --- 0.00248 0.00311 0.00590 0.00635 0.01295 Eigenvalues --- 0.02191 0.02279 0.04479 0.12432 0.13031 Eigenvalues --- 0.15893 0.15958 0.15972 0.16000 0.16000 Eigenvalues --- 0.16026 0.22939 0.24797 0.24934 0.25000 Eigenvalues --- 0.25000 0.25838 0.27393 0.27758 0.27793 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28975 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.55473 0.80209 RFO step: Lambda=-1.44418030D-01 EMin= 2.36824046D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.09002606 RMS(Int)= 0.00485255 Iteration 2 RMS(Cart)= 0.00616596 RMS(Int)= 0.00218206 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00218203 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00218203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91011 -0.04542 0.00000 -0.07377 -0.07431 2.83580 R2 2.91018 -0.02500 0.00000 -0.04168 -0.04169 2.86849 R3 2.02201 0.01353 0.00000 0.01879 0.01879 2.04080 R4 2.91011 -0.04349 0.00000 -0.07048 -0.07102 2.83909 R5 2.91018 -0.02795 0.00000 -0.04668 -0.04668 2.86349 R6 2.91018 -0.02568 0.00000 -0.04296 -0.04295 2.86723 R7 2.02201 0.01313 0.00000 0.01823 0.01823 2.04023 R8 2.91025 -0.04358 0.00000 -0.07487 -0.07433 2.83592 R9 2.02201 0.01301 0.00000 0.01806 0.01806 2.04007 R10 2.91025 -0.04202 0.00000 -0.07232 -0.07179 2.83846 R11 3.36371 0.00961 0.00000 0.01633 0.01633 3.38004 R12 2.02201 0.01225 0.00000 0.01701 0.01701 2.03902 R13 2.47554 0.03506 0.00000 0.05794 0.05794 2.53348 R14 2.37803 -0.03096 0.00000 -0.02347 -0.02347 2.35456 R15 2.70231 -0.01891 0.00000 -0.02448 -0.02448 2.67783 R16 1.81414 0.02656 0.00000 0.02725 0.02725 1.84139 A1 1.87716 0.01977 0.00000 0.07329 0.06659 1.94374 A2 2.20183 -0.01042 0.00000 -0.03850 -0.03597 2.16586 A3 2.20181 -0.01054 0.00000 -0.03849 -0.03587 2.16594 A4 1.87754 0.01562 0.00000 0.06177 0.05430 1.93185 A5 2.20177 -0.01083 0.00000 -0.03700 -0.03369 2.16808 A6 2.20177 -0.00556 0.00000 -0.02724 -0.02391 2.17786 A7 1.87716 0.02340 0.00000 0.08292 0.07677 1.95393 A8 2.20183 -0.01084 0.00000 -0.03993 -0.03759 2.16424 A9 2.20181 -0.01365 0.00000 -0.04647 -0.04408 2.15774 A10 1.87725 0.01142 0.00000 0.05180 0.04650 1.92375 A11 2.20177 -0.00681 0.00000 -0.02868 -0.02644 2.17534 A12 2.20178 -0.00557 0.00000 -0.02587 -0.02374 2.17804 A13 1.87764 0.01631 0.00000 0.05421 0.04935 1.92700 A14 2.20165 -0.00956 0.00000 -0.02965 -0.02728 2.17437 A15 2.20165 -0.00715 0.00000 -0.02514 -0.02274 2.17891 A16 1.87725 0.01490 0.00000 0.06130 0.05647 1.93372 A17 2.20177 -0.00647 0.00000 -0.02863 -0.02665 2.17512 A18 2.20178 -0.00933 0.00000 -0.03536 -0.03342 2.16836 A19 1.91063 -0.04937 0.00000 -0.11635 -0.11635 1.79428 A20 2.09440 -0.00520 0.00000 -0.00947 -0.00947 2.08493 A21 2.09440 -0.00367 0.00000 -0.00667 -0.00667 2.08772 A22 2.09440 0.00887 0.00000 0.01614 0.01613 2.11053 A23 1.91063 0.00543 0.00000 0.01280 0.01280 1.92343 D1 -1.12422 0.04372 0.00000 0.16966 0.17173 -0.95249 D2 1.95086 0.03162 0.00000 0.13040 0.13116 2.08202 D3 1.94667 0.02588 0.00000 0.11410 0.11442 2.06109 D4 -1.26144 0.01377 0.00000 0.07484 0.07386 -1.18758 D5 1.12373 -0.03605 0.00000 -0.13528 -0.13819 0.98553 D6 -1.94721 -0.02254 0.00000 -0.09457 -0.09552 -2.04273 D7 -1.94716 -0.01821 0.00000 -0.07973 -0.08088 -2.02804 D8 1.26509 -0.00470 0.00000 -0.03901 -0.03821 1.22688 D9 1.12422 -0.04126 0.00000 -0.16300 -0.16569 0.95853 D10 -1.94667 -0.02472 0.00000 -0.11036 -0.11091 -2.05757 D11 -1.95086 -0.02890 0.00000 -0.12327 -0.12440 -2.07525 D12 1.26144 -0.01236 0.00000 -0.07063 -0.06962 1.19182 D13 -1.53152 0.00552 0.00000 0.01533 0.01542 -1.51609 D14 1.61007 0.00468 0.00000 0.01134 0.01145 1.62152 D15 1.53152 -0.00808 0.00000 -0.02795 -0.02806 1.50346 D16 -1.61007 -0.00891 0.00000 -0.03194 -0.03203 -1.64211 D17 -1.12372 0.03600 0.00000 0.13494 0.13773 -0.98600 D18 1.94721 0.02169 0.00000 0.09363 0.09489 2.04209 D19 1.94716 0.01960 0.00000 0.08264 0.08350 2.03066 D20 -1.26509 0.00530 0.00000 0.04133 0.04066 -1.22444 D21 1.12375 -0.03255 0.00000 -0.11929 -0.12094 1.00281 D22 -1.94932 -0.02641 0.00000 -0.11011 -0.11084 -2.06016 D23 -1.94718 -0.01818 0.00000 -0.07783 -0.07788 -2.02506 D24 1.26294 -0.01204 0.00000 -0.06865 -0.06779 1.19515 D25 -1.12375 0.03032 0.00000 0.11331 0.11538 -1.00837 D26 1.94718 0.01695 0.00000 0.07294 0.07323 2.02041 D27 1.94932 0.02405 0.00000 0.10391 0.10504 2.05435 D28 -1.26294 0.01069 0.00000 0.06354 0.06289 -1.20005 D29 2.57753 0.00672 0.00000 0.04324 0.04278 2.62031 D30 -0.48314 0.01313 0.00000 0.05120 0.05167 -0.43147 D31 -2.61799 -0.00777 0.00000 -0.03536 -0.03534 -2.65333 D32 0.52360 -0.00861 0.00000 -0.03935 -0.03937 0.48423 Item Value Threshold Converged? Maximum Force 0.049368 0.000450 NO RMS Force 0.022267 0.000300 NO Maximum Displacement 0.284498 0.001800 NO RMS Displacement 0.089929 0.001200 NO Predicted change in Energy=-9.305041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156568 -1.323844 0.082994 2 6 0 -0.435747 -0.338531 -1.013879 3 6 0 -0.430073 1.065760 -0.479946 4 6 0 0.862351 1.391736 0.244964 5 6 0 1.099253 0.406129 1.351565 6 6 0 1.135733 -0.993460 0.807529 7 16 0 1.193554 0.830909 3.086474 8 6 0 -0.555638 -0.705733 -2.479113 9 8 0 0.469879 -0.751184 -3.185314 10 8 0 -1.829978 -0.997163 -3.026055 11 1 0 -0.848195 -2.091105 0.398021 12 1 0 -1.286699 1.722602 -0.499544 13 1 0 1.564099 2.151829 -0.063665 14 1 0 2.005126 -1.632034 0.832509 15 1 0 0.743178 -0.278818 3.688995 16 1 0 -1.741273 -1.611092 -3.777534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500638 0.000000 3 C 2.470206 1.502381 0.000000 4 C 2.904963 2.502712 1.517272 0.000000 5 C 2.485793 2.916517 2.475558 1.500704 0.000000 6 C 1.517941 2.493193 2.889590 2.465843 1.502051 7 S 3.935313 4.564549 3.925643 2.915202 1.788642 8 C 2.665654 1.515295 2.674064 3.718960 4.318448 9 O 3.376716 2.388634 3.380860 4.063613 4.724273 10 O 3.545871 2.535059 3.563433 4.863645 5.450979 11 H 1.079944 2.288033 3.303248 3.883244 3.307261 12 H 3.301119 2.288434 1.079645 2.298299 3.294309 13 H 3.881044 3.332294 2.308583 1.079556 2.294870 14 H 2.308609 3.322674 3.864043 3.285473 2.290008 15 H 3.860682 4.848758 4.534807 3.829661 2.461609 16 H 4.182999 3.310831 4.445095 5.654762 6.200438 6 7 8 9 10 6 C 0.000000 7 S 2.919804 0.000000 8 C 3.707497 6.032967 0.000000 9 O 4.055226 6.508613 1.245982 0.000000 10 O 4.846836 7.060212 1.417046 2.318450 0.000000 11 H 2.304016 4.464827 3.206672 4.046357 3.726245 12 H 3.866990 4.450427 3.217134 4.051980 3.751737 13 H 3.291705 3.435914 4.300387 4.401079 5.496513 14 H 1.079002 3.435855 4.287468 4.390419 5.477189 15 H 2.994605 1.340658 6.317810 6.895937 7.226966 16 H 5.448067 7.854374 1.977702 2.445273 0.974423 11 12 13 14 15 11 H 0.000000 12 H 3.942369 0.000000 13 H 4.902530 2.915694 0.000000 14 H 2.922494 4.885086 3.913471 0.000000 15 H 4.080118 5.066551 4.545812 3.403413 0.000000 16 H 4.296890 4.697380 6.235213 5.940408 7.981009 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.269828 -1.247663 -0.358104 2 6 0 1.110793 -0.005961 -0.304518 3 6 0 0.269932 1.215361 -0.546330 4 6 0 -0.902612 1.295802 0.413246 5 6 0 -1.738203 0.052998 0.316624 6 6 0 -0.903445 -1.162862 0.601263 7 16 0 -3.452328 0.019234 -0.193155 8 6 0 2.574058 0.015960 0.088539 9 8 0 2.884006 0.111317 1.291581 10 8 0 3.570230 -0.076998 -0.914965 11 1 0 0.408419 -2.042147 -1.076343 12 1 0 0.408470 1.888594 -1.378916 13 1 0 -1.048589 2.081338 1.139238 14 1 0 -1.055745 -1.820306 1.443176 15 1 0 -3.569109 -1.188655 -0.763006 16 1 0 4.377808 -0.482934 -0.550913 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3072280 0.5225492 0.5079790 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 439.0232000449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9514. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.499053522 A.U. after 21 cycles Convg = 0.6698D-08 -V/T = 2.0218 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9514. 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 0.063901388 0.038199060 -0.048842723 2 6 -0.043370193 0.013621641 0.065165268 3 6 0.079522108 -0.040463312 -0.027847218 4 6 -0.056900095 -0.032840241 0.043569280 5 6 0.024680243 -0.025272030 -0.080798849 6 6 -0.072337974 0.035883053 0.029619555 7 16 0.030291316 0.033612643 0.007963319 8 6 -0.026407562 -0.000673810 -0.000769604 9 8 -0.009346627 -0.001564044 0.009227188 10 8 0.010747696 -0.000978791 0.024075454 11 1 0.012646152 -0.029606027 -0.021265084 12 1 0.007161629 0.019400508 -0.032432110 13 1 -0.012680741 0.028696705 0.019614851 14 1 -0.005913717 -0.017210088 0.030244146 15 1 -0.001977669 -0.020947577 -0.002809974 16 1 -0.000015954 0.000142311 -0.014713498 ------------------------------------------------------------------- Cartesian Forces: Max 0.080798849 RMS 0.033632964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034547973 RMS 0.017702521 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.47D-02 DEPred=-9.31D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 6.00D-01 DXNew= 5.0454D-01 1.7996D+00 Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.579 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13781978 RMS(Int)= 0.02720470 Iteration 2 RMS(Cart)= 0.03740771 RMS(Int)= 0.01147468 Iteration 3 RMS(Cart)= 0.00106111 RMS(Int)= 0.01144410 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.01144410 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.01144410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83580 -0.03393 -0.14862 0.00000 -0.15155 2.68425 R2 2.86849 -0.02787 -0.08337 0.00000 -0.08343 2.78506 R3 2.04080 0.00673 0.03758 0.00000 0.03758 2.07838 R4 2.83909 -0.03156 -0.14203 0.00000 -0.14488 2.69421 R5 2.86349 -0.01451 -0.09337 0.00000 -0.09337 2.77012 R6 2.86723 -0.02984 -0.08590 0.00000 -0.08584 2.78139 R7 2.04023 0.00671 0.03645 0.00000 0.03645 2.07669 R8 2.83592 -0.02979 -0.14866 0.00000 -0.14575 2.69017 R9 2.04007 0.00635 0.03612 0.00000 0.03612 2.07618 R10 2.83846 -0.03045 -0.14357 0.00000 -0.14071 2.69775 R11 3.38004 0.00950 0.03266 0.00000 0.03266 3.41270 R12 2.03902 0.00612 0.03402 0.00000 0.03402 2.07304 R13 2.53348 0.01674 0.11587 0.00000 0.11587 2.64935 R14 2.35456 -0.01287 -0.04693 0.00000 -0.04693 2.30763 R15 2.67783 -0.01309 -0.04896 0.00000 -0.04896 2.62887 R16 1.84139 0.01126 0.05451 0.00000 0.05451 1.89590 A1 1.94374 0.01161 0.13317 0.00000 0.09609 2.03984 A2 2.16586 -0.00595 -0.07194 0.00000 -0.05884 2.10702 A3 2.16594 -0.00711 -0.07175 0.00000 -0.05734 2.10860 A4 1.93185 0.01301 0.10860 0.00000 0.06782 1.99966 A5 2.16808 -0.00860 -0.06738 0.00000 -0.04974 2.11834 A6 2.17786 -0.00521 -0.04781 0.00000 -0.02979 2.14807 A7 1.95393 0.01383 0.15354 0.00000 0.11965 2.07358 A8 2.16424 -0.00658 -0.07518 0.00000 -0.06302 2.10122 A9 2.15774 -0.00860 -0.08815 0.00000 -0.07522 2.08252 A10 1.92375 0.00827 0.09300 0.00000 0.06395 1.98770 A11 2.17534 -0.00575 -0.05287 0.00000 -0.04072 2.13461 A12 2.17804 -0.00374 -0.04749 0.00000 -0.03654 2.14151 A13 1.92700 0.01321 0.09871 0.00000 0.07261 1.99961 A14 2.17437 -0.00588 -0.05457 0.00000 -0.04193 2.13244 A15 2.17891 -0.00765 -0.04548 0.00000 -0.03252 2.14639 A16 1.93372 0.01017 0.11295 0.00000 0.08663 2.02035 A17 2.17512 -0.00523 -0.05331 0.00000 -0.04300 2.13212 A18 2.16836 -0.00614 -0.06684 0.00000 -0.05685 2.11151 A19 1.79428 -0.02992 -0.23270 0.00000 -0.23270 1.56158 A20 2.08493 0.00077 -0.01894 0.00000 -0.01895 2.06597 A21 2.08772 -0.00550 -0.01334 0.00000 -0.01336 2.07437 A22 2.11053 0.00473 0.03227 0.00000 0.03225 2.14278 A23 1.92343 0.00348 0.02560 0.00000 0.02560 1.94903 D1 -0.95249 0.03455 0.34346 0.00000 0.34859 -0.60390 D2 2.08202 0.02652 0.26233 0.00000 0.26373 2.34575 D3 2.06109 0.02211 0.22885 0.00000 0.22778 2.28887 D4 -1.18758 0.01408 0.14772 0.00000 0.14292 -1.04466 D5 0.98553 -0.03258 -0.27639 0.00000 -0.28864 0.69689 D6 -2.04273 -0.02106 -0.19104 0.00000 -0.19440 -2.23713 D7 -2.02804 -0.02024 -0.16176 0.00000 -0.16760 -2.19564 D8 1.22688 -0.00872 -0.07642 0.00000 -0.07336 1.15352 D9 0.95853 -0.03344 -0.33137 0.00000 -0.34095 0.61758 D10 -2.05757 -0.02139 -0.22182 0.00000 -0.22241 -2.27999 D11 -2.07525 -0.02512 -0.24879 0.00000 -0.25314 -2.32839 D12 1.19182 -0.01307 -0.13924 0.00000 -0.13460 1.05722 D13 -1.51609 0.00253 0.03085 0.00000 0.03055 -1.48554 D14 1.62152 0.00223 0.02290 0.00000 0.02273 1.64426 D15 1.50346 -0.00558 -0.05612 0.00000 -0.05595 1.44750 D16 -1.64211 -0.00589 -0.06407 0.00000 -0.06377 -1.70588 D17 -0.98600 0.03294 0.27546 0.00000 0.28707 -0.69892 D18 2.04209 0.02150 0.18977 0.00000 0.19548 2.23757 D19 2.03066 0.02110 0.16700 0.00000 0.17064 2.20130 D20 -1.22444 0.00966 0.08131 0.00000 0.07905 -1.14539 D21 1.00281 -0.02912 -0.24187 0.00000 -0.24669 0.75612 D22 -2.06016 -0.02471 -0.22169 0.00000 -0.22362 -2.28378 D23 -2.02506 -0.01750 -0.15576 0.00000 -0.15440 -2.17946 D24 1.19515 -0.01309 -0.13558 0.00000 -0.13133 1.06382 D25 -1.00837 0.02826 0.23075 0.00000 0.23900 -0.76937 D26 2.02041 0.01685 0.14646 0.00000 0.14688 2.16730 D27 2.05435 0.02394 0.21007 0.00000 0.21527 2.26962 D28 -1.20005 0.01254 0.12578 0.00000 0.12315 -1.07690 D29 2.62031 0.00482 0.08556 0.00000 0.08421 2.70452 D30 -0.43147 0.00893 0.10333 0.00000 0.10468 -0.32679 D31 -2.65333 -0.00786 -0.07067 0.00000 -0.07055 -2.72388 D32 0.48423 -0.00818 -0.07874 0.00000 -0.07886 0.40537 Item Value Threshold Converged? Maximum Force 0.034548 0.000450 NO RMS Force 0.017703 0.000300 NO Maximum Displacement 0.483251 0.001800 NO RMS Displacement 0.166404 0.001200 NO Predicted change in Energy=-1.340638D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037611 -1.293285 -0.035890 2 6 0 -0.389383 -0.332755 -1.021434 3 6 0 -0.280773 1.022865 -0.593471 4 6 0 0.804646 1.390189 0.330255 5 6 0 1.048484 0.423649 1.346580 6 6 0 1.048707 -0.929369 0.891222 7 16 0 1.179649 0.873944 3.090539 8 6 0 -0.593919 -0.715717 -2.421551 9 8 0 0.380999 -0.779150 -3.154153 10 8 0 -1.883132 -1.004886 -2.856958 11 1 0 -0.696417 -2.148103 0.175990 12 1 0 -1.110434 1.725107 -0.755269 13 1 0 1.489236 2.225635 0.129161 14 1 0 1.912438 -1.583210 1.064095 15 1 0 0.793209 -0.427045 3.442140 16 1 0 -1.876699 -1.601870 -3.663255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420443 0.000000 3 C 2.394698 1.425712 0.000000 4 C 2.836281 2.494254 1.471846 0.000000 5 C 2.457374 2.871776 2.426887 1.423578 0.000000 6 C 1.473790 2.466232 2.789811 2.398874 1.427588 7 S 3.994141 4.563585 3.965721 2.833074 1.805925 8 C 2.516832 1.465886 2.542165 3.736744 4.265495 9 O 3.187967 2.311114 3.200358 4.126331 4.706257 10 O 3.383423 2.460121 3.435506 4.808208 5.320227 11 H 1.099833 2.196265 3.289357 3.846622 3.320974 12 H 3.283161 2.196715 1.098936 2.226671 3.282147 13 H 3.839440 3.376157 2.258712 1.098668 2.218901 14 H 2.257590 3.348349 3.788051 3.256812 2.203111 15 H 3.679310 4.618539 4.420615 3.603651 2.276009 16 H 4.078634 3.286637 4.342786 5.664817 6.144743 6 7 8 9 10 6 C 0.000000 7 S 2.847118 0.000000 8 C 3.703826 6.004640 0.000000 9 O 4.102859 6.508974 1.221145 0.000000 10 O 4.759226 6.948623 1.391139 2.294683 0.000000 11 H 2.245512 4.598586 2.968072 3.758285 3.451668 12 H 3.797244 4.556227 3.000151 3.774960 3.530867 13 H 3.275492 3.269965 4.415565 4.586619 5.543107 14 H 1.097007 3.268190 4.379965 4.559104 5.487756 15 H 2.612430 1.401974 6.032439 6.618533 6.868431 16 H 5.454679 7.815668 1.993144 2.456269 1.003268 11 12 13 14 15 11 H 0.000000 12 H 4.005048 0.000000 13 H 4.889668 2.791241 0.000000 14 H 2.813176 4.836611 3.944680 0.000000 15 H 3.981050 5.086636 4.300813 2.871322 0.000000 16 H 4.053546 4.484676 6.353089 6.058527 7.680837 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.360537 -1.195230 -0.175346 2 6 0 1.117109 0.005527 -0.233991 3 6 0 0.337100 1.192091 -0.361692 4 6 0 -0.963730 1.262857 0.323262 5 6 0 -1.709630 0.051484 0.270520 6 6 0 -0.942758 -1.128683 0.509524 7 16 0 -3.446457 0.012128 -0.222680 8 6 0 2.551036 0.019640 0.070110 9 8 0 2.895765 0.124362 1.236896 10 8 0 3.460306 -0.100618 -0.975851 11 1 0 0.619345 -2.054083 -0.811760 12 1 0 0.581625 1.938067 -1.130709 13 1 0 -1.235977 2.099340 0.981479 14 1 0 -1.221650 -1.832126 1.303761 15 1 0 -3.289313 -1.322481 -0.622251 16 1 0 4.342722 -0.458850 -0.660322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5712892 0.5338768 0.5162781 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 449.4262196498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1867 LenP2D= 9588. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.627120771 A.U. after 19 cycles Convg = 0.4907D-08 -V/T = 2.0206 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1867 LenP2D= 9588. 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 0.038093059 0.002298444 -0.003607093 2 6 -0.028686927 0.014558871 0.053463758 3 6 0.039881122 0.007314932 -0.007610484 4 6 -0.037060607 -0.007873181 -0.000422104 5 6 0.028515797 0.000852689 -0.040472272 6 6 -0.041808782 -0.005018102 0.006245752 7 16 0.017317865 -0.011914989 0.010441778 8 6 -0.039784243 -0.002121852 0.000992613 9 8 0.018950522 -0.005210832 -0.021356231 10 8 -0.001774904 -0.018445989 -0.003793265 11 1 0.024834387 -0.017060075 -0.021689232 12 1 0.020669672 0.009911119 -0.029022100 13 1 -0.025212932 0.017012961 0.019937402 14 1 -0.020031708 -0.010655586 0.025696772 15 1 0.005881949 0.010636309 0.004033609 16 1 0.000215730 0.015715281 0.007161097 ------------------------------------------------------------------- Cartesian Forces: Max 0.053463758 RMS 0.021315901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028214349 RMS 0.012987154 Search for a local minimum. Step number 3 out of a maximum of 81 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 --- 0.00237 0.00267 0.00268 0.00276 0.00316 Eigenvalues --- 0.00322 0.00352 0.00612 0.00637 0.01122 Eigenvalues --- 0.01146 0.01294 0.02900 0.14991 0.15285 Eigenvalues --- 0.15418 0.15709 0.15986 0.16621 0.17274 Eigenvalues --- 0.18723 0.22588 0.23096 0.24441 0.24859 Eigenvalues --- 0.25056 0.25257 0.27330 0.27673 0.27772 Eigenvalues --- 0.27984 0.28519 0.28521 0.28930 0.30526 Eigenvalues --- 0.37024 0.37230 0.37230 0.37234 0.40788 Eigenvalues --- 0.55080 0.80241 RFO step: Lambda=-1.01531213D-01 EMin= 2.36859570D-03 Quartic linear search produced a step of 0.84712. Iteration 1 RMS(Cart)= 0.14282804 RMS(Int)= 0.05869721 Iteration 2 RMS(Cart)= 0.06474317 RMS(Int)= 0.01305315 Iteration 3 RMS(Cart)= 0.00269764 RMS(Int)= 0.01291898 Iteration 4 RMS(Cart)= 0.00000702 RMS(Int)= 0.01291898 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.01291898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 0.00909 -0.12838 0.13081 0.00007 2.68432 R2 2.78506 -0.01958 -0.07068 -0.00979 -0.08054 2.70452 R3 2.07838 -0.00579 0.03184 -0.03989 -0.00805 2.07033 R4 2.69421 0.00661 -0.12273 0.11688 -0.00814 2.68606 R5 2.77012 0.02199 -0.07910 0.13485 0.05576 2.82588 R6 2.78139 -0.01953 -0.07272 -0.00740 -0.08007 2.70131 R7 2.07669 -0.00500 0.03088 -0.03697 -0.00609 2.07060 R8 2.69017 0.00933 -0.12347 0.12553 0.00440 2.69458 R9 2.07618 -0.00642 0.03060 -0.04078 -0.01019 2.06600 R10 2.69775 0.00657 -0.11920 0.11359 -0.00331 2.69444 R11 3.41270 0.01534 0.02767 0.03360 0.06127 3.47397 R12 2.07304 -0.00537 0.02882 -0.03650 -0.00767 2.06537 R13 2.64935 -0.01047 0.09816 -0.10545 -0.00730 2.64205 R14 2.30763 0.02821 -0.03976 0.07289 0.03313 2.34076 R15 2.62887 0.00095 -0.04147 0.03466 -0.00681 2.62206 R16 1.89590 -0.01511 0.04618 -0.06549 -0.01932 1.87658 A1 2.03984 0.00136 0.08140 0.00406 0.04435 2.08419 A2 2.10702 0.00061 -0.04984 0.01387 -0.01908 2.08795 A3 2.10860 -0.00258 -0.04857 -0.00510 -0.03639 2.07221 A4 1.99966 0.01063 0.05745 0.05005 0.06551 2.06517 A5 2.11834 -0.00540 -0.04213 -0.01540 -0.03854 2.07980 A6 2.14807 -0.00548 -0.02523 -0.02828 -0.03436 2.11371 A7 2.07358 -0.00080 0.10136 -0.02120 0.03988 2.11346 A8 2.10122 0.00095 -0.05339 0.01788 -0.01885 2.08237 A9 2.08252 -0.00098 -0.06372 0.01327 -0.03362 2.04890 A10 1.98770 0.00580 0.05417 0.03852 0.05783 2.04553 A11 2.13461 -0.00512 -0.03450 -0.02502 -0.04447 2.09015 A12 2.14151 -0.00143 -0.03095 -0.00727 -0.02337 2.11814 A13 1.99961 0.00787 0.06151 0.03458 0.06612 2.06573 A14 2.13244 -0.00022 -0.03552 0.00076 -0.02012 2.11232 A15 2.14639 -0.00768 -0.02755 -0.03222 -0.04500 2.10139 A16 2.02035 0.00378 0.07339 0.01481 0.05363 2.07398 A17 2.13212 -0.00409 -0.03642 -0.01876 -0.04112 2.09100 A18 2.11151 -0.00079 -0.04816 0.00671 -0.02697 2.08454 A19 1.56158 0.01822 -0.19713 0.23035 0.03322 1.59480 A20 2.06597 0.01190 -0.01605 0.05551 0.03945 2.10542 A21 2.07437 -0.00872 -0.01131 -0.02382 -0.03515 2.03922 A22 2.14278 -0.00317 0.02732 -0.03160 -0.00429 2.13849 A23 1.94903 -0.00027 0.02169 -0.01631 0.00538 1.95441 D1 -0.60390 0.01956 0.29530 0.06304 0.36163 -0.24228 D2 2.34575 0.01766 0.22341 0.09563 0.32029 2.66604 D3 2.28887 0.01653 0.19296 0.11870 0.31102 2.59989 D4 -1.04466 0.01463 0.12107 0.15129 0.26968 -0.77498 D5 0.69689 -0.02303 -0.24451 -0.09652 -0.34700 0.34989 D6 -2.23713 -0.01708 -0.16468 -0.11230 -0.27732 -2.51445 D7 -2.19564 -0.02049 -0.14198 -0.15511 -0.29933 -2.49497 D8 1.15352 -0.01453 -0.06214 -0.17088 -0.22965 0.92387 D9 0.61758 -0.02078 -0.28883 -0.07395 -0.36845 0.24913 D10 -2.27999 -0.01678 -0.18841 -0.12185 -0.31044 -2.59043 D11 -2.32839 -0.01890 -0.21444 -0.10896 -0.32606 -2.65445 D12 1.05722 -0.01490 -0.11402 -0.15686 -0.26805 0.78917 D13 -1.48554 -0.00149 0.02588 -0.03735 -0.01032 -1.49586 D14 1.64426 -0.00109 0.01926 -0.02930 -0.00882 1.63544 D15 1.44750 -0.00178 -0.04740 0.00688 -0.04174 1.40576 D16 -1.70588 -0.00137 -0.05402 0.01493 -0.04023 -1.74612 D17 -0.69892 0.02309 0.24319 0.09642 0.34534 -0.35358 D18 2.23757 0.01906 0.16560 0.12868 0.29602 2.53359 D19 2.20130 0.01941 0.14456 0.14453 0.29025 2.49156 D20 -1.14539 0.01539 0.06696 0.17679 0.24093 -0.90446 D21 0.75612 -0.01945 -0.20898 -0.09060 -0.30444 0.45168 D22 -2.28378 -0.01875 -0.18944 -0.12220 -0.31370 -2.59749 D23 -2.17946 -0.01492 -0.13079 -0.12068 -0.25170 -2.43116 D24 1.06382 -0.01422 -0.11125 -0.15227 -0.26096 0.80286 D25 -0.76937 0.02086 0.20246 0.10347 0.31284 -0.45653 D26 2.16730 0.01455 0.12443 0.11575 0.24155 2.40885 D27 2.26962 0.02066 0.18236 0.13755 0.32361 2.59323 D28 -1.07690 0.01434 0.10432 0.14983 0.25233 -0.82457 D29 2.70452 0.00357 0.07134 0.02509 0.09391 2.79843 D30 -0.32679 0.00337 0.08868 -0.01326 0.07793 -0.24885 D31 -2.72388 -0.00765 -0.05977 -0.05654 -0.11622 -2.84010 D32 0.40537 -0.00712 -0.06680 -0.04749 -0.11438 0.29099 Item Value Threshold Converged? Maximum Force 0.028214 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 0.615200 0.001800 NO RMS Displacement 0.201609 0.001200 NO Predicted change in Energy=-1.282639D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094801 -1.319708 -0.119416 2 6 0 -0.316775 -0.330109 -1.051653 3 6 0 -0.142267 1.037247 -0.704853 4 6 0 0.692099 1.420244 0.390840 5 6 0 0.976157 0.425797 1.372471 6 6 0 0.928534 -0.944618 0.981697 7 16 0 1.252218 0.882487 3.131661 8 6 0 -0.628732 -0.737128 -2.456364 9 8 0 0.270723 -0.820052 -3.303961 10 8 0 -1.955276 -1.023058 -2.745799 11 1 0 -0.436457 -2.276849 -0.075566 12 1 0 -0.853649 1.781001 -1.080819 13 1 0 1.271733 2.345470 0.333948 14 1 0 1.700557 -1.631688 1.337293 15 1 0 0.984238 -0.424956 3.548193 16 1 0 -2.048902 -1.538080 -3.589674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420481 0.000000 3 C 2.440117 1.421403 0.000000 4 C 2.850344 2.482408 1.429474 0.000000 5 C 2.459533 2.849464 2.437215 1.425908 0.000000 6 C 1.431172 2.462302 2.814046 2.448997 1.425837 7 S 4.093748 4.629497 4.085018 2.848686 1.838348 8 C 2.514801 1.495391 2.540245 3.808598 4.311385 9 O 3.228302 2.378674 3.221100 4.341433 4.890685 10 O 3.344952 2.456623 3.420135 4.776696 5.258577 11 H 1.095572 2.181024 3.386116 3.893542 3.375883 12 H 3.382048 2.178502 1.095713 2.164547 3.347148 13 H 3.876111 3.406167 2.188596 1.093278 2.202508 14 H 2.190384 3.386856 3.832697 3.350679 2.181568 15 H 3.878535 4.781236 4.636318 3.668649 2.336153 16 H 4.084830 3.301667 4.311584 5.666503 6.134385 6 7 8 9 10 6 C 0.000000 7 S 2.839970 0.000000 8 C 3.779999 6.114503 0.000000 9 O 4.337638 6.728982 1.238676 0.000000 10 O 4.713464 6.961584 1.387533 2.303872 0.000000 11 H 2.180790 4.808257 2.841815 3.611772 3.317974 12 H 3.854757 4.794475 2.878139 3.601673 3.442163 13 H 3.370763 3.157197 4.571654 4.925133 5.589760 14 H 1.092947 3.121192 4.540667 4.923862 5.514271 15 H 2.619170 1.398113 6.225257 6.900524 6.972288 16 H 5.487691 7.869744 1.985648 2.444965 0.993045 11 12 13 14 15 11 H 0.000000 12 H 4.201278 0.000000 13 H 4.944841 2.614851 0.000000 14 H 2.641823 4.900784 4.124121 0.000000 15 H 4.310396 5.447186 4.253150 2.618663 0.000000 16 H 3.936332 4.328889 6.442313 6.192108 7.835058 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.394083 -1.198836 -0.014656 2 6 0 1.116898 0.016538 -0.149453 3 6 0 0.385684 1.234576 -0.195225 4 6 0 -0.990360 1.284390 0.188726 5 6 0 -1.712323 0.054764 0.187435 6 6 0 -0.984552 -1.158074 0.367386 7 16 0 -3.512476 0.013276 -0.183038 8 6 0 2.597060 0.011550 0.063361 9 8 0 3.071524 0.133580 1.201038 10 8 0 3.391380 -0.147380 -1.063158 11 1 0 0.789128 -2.116668 -0.463879 12 1 0 0.775393 2.072362 -0.784147 13 1 0 -1.382012 2.173601 0.689895 14 1 0 -1.391730 -1.937570 1.016328 15 1 0 -3.452406 -1.349672 -0.488793 16 1 0 4.319069 -0.413519 -0.829275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6046347 0.5198599 0.4979589 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 447.3680402659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1866 LenP2D= 9545. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.742260818 A.U. after 16 cycles Convg = 0.5948D-08 -V/T = 2.0210 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1866 LenP2D= 9545. 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 0.005360290 0.009391711 0.002852732 2 6 -0.010515785 0.005612296 0.023614757 3 6 0.007083746 -0.001151556 0.002529012 4 6 -0.009386092 -0.016576431 -0.000131780 5 6 0.016790487 -0.000207878 -0.022777135 6 6 -0.013619185 0.007773529 -0.005757229 7 16 0.011484276 -0.010425394 -0.000805351 8 6 -0.010880358 0.001958695 0.000652775 9 8 -0.002093355 -0.003108687 -0.004035393 10 8 -0.000867357 -0.010560667 0.001437044 11 1 0.022445819 -0.008995274 -0.016380152 12 1 0.020707105 0.004213427 -0.020946530 13 1 -0.022313405 0.011036651 0.015860088 14 1 -0.019380337 -0.007778257 0.019477706 15 1 0.003835187 0.009793606 0.002007541 16 1 0.001348964 0.009024231 0.002401913 ------------------------------------------------------------------- Cartesian Forces: Max 0.023614757 RMS 0.011603431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015287967 RMS 0.007743094 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-01 DEPred=-1.28D-01 R= 8.98D-01 SS= 1.41D+00 RLast= 1.50D+00 DXNew= 8.4853D-01 4.5014D+00 Trust test= 8.98D-01 RLast= 1.50D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00258 0.00261 0.00323 0.00361 Eigenvalues --- 0.00385 0.00466 0.00600 0.00630 0.00660 Eigenvalues --- 0.00704 0.01286 0.03008 0.14859 0.15049 Eigenvalues --- 0.15428 0.15590 0.15838 0.16127 0.20029 Eigenvalues --- 0.20721 0.22178 0.22955 0.24285 0.24974 Eigenvalues --- 0.25017 0.25257 0.27388 0.27761 0.27926 Eigenvalues --- 0.28300 0.28514 0.28523 0.28715 0.32244 Eigenvalues --- 0.37001 0.37230 0.37230 0.37239 0.40783 Eigenvalues --- 0.54984 0.80356 RFO step: Lambda=-4.60725213D-02 EMin= 2.36844531D-03 Quartic linear search produced a step of 1.53767. Iteration 1 RMS(Cart)= 0.15050652 RMS(Int)= 0.19410661 Iteration 2 RMS(Cart)= 0.12780663 RMS(Int)= 0.09046380 Iteration 3 RMS(Cart)= 0.06993855 RMS(Int)= 0.02376190 Iteration 4 RMS(Cart)= 0.00914212 RMS(Int)= 0.01892879 Iteration 5 RMS(Cart)= 0.00019880 RMS(Int)= 0.01892802 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.01892802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68432 -0.00227 0.00011 -0.05852 -0.05826 2.62606 R2 2.70452 -0.00773 -0.12384 0.03848 -0.08479 2.61973 R3 2.07033 -0.00368 -0.01238 0.00199 -0.01039 2.05994 R4 2.68606 -0.00299 -0.01252 -0.05202 -0.06487 2.62119 R5 2.82588 0.00291 0.08573 -0.08211 0.00362 2.82950 R6 2.70131 -0.00692 -0.12312 0.04501 -0.07868 2.62263 R7 2.07060 -0.00340 -0.00937 0.00055 -0.00882 2.06178 R8 2.69458 -0.00540 0.00677 -0.07896 -0.07239 2.62219 R9 2.06600 -0.00332 -0.01566 0.00631 -0.00935 2.05665 R10 2.69444 -0.00447 -0.00509 -0.05947 -0.06417 2.63027 R11 3.47397 0.00329 0.09421 -0.04955 0.04466 3.51863 R12 2.06537 -0.00246 -0.01180 0.00703 -0.00477 2.06060 R13 2.64205 -0.00929 -0.01122 -0.01431 -0.02553 2.61652 R14 2.34076 0.00145 0.05094 -0.05100 -0.00006 2.34069 R15 2.62206 -0.00094 -0.01048 -0.00856 -0.01904 2.60302 R16 1.87658 -0.00685 -0.02971 0.01524 -0.01447 1.86212 A1 2.08419 -0.00047 0.06820 -0.00337 0.00769 2.09188 A2 2.08795 0.00042 -0.02933 0.01795 0.01026 2.09821 A3 2.07221 0.00101 -0.05596 0.04947 0.01371 2.08592 A4 2.06517 0.00486 0.10073 -0.01630 0.03051 2.09568 A5 2.07980 -0.00146 -0.05926 0.02694 -0.00611 2.07369 A6 2.11371 -0.00313 -0.05283 0.01351 -0.01453 2.09919 A7 2.11346 -0.00452 0.06132 -0.02459 -0.01996 2.09350 A8 2.08237 0.00161 -0.02898 0.02399 0.01710 2.09947 A9 2.04890 0.00356 -0.05170 0.06331 0.03337 2.08227 A10 2.04553 0.00339 0.08893 0.00722 0.03984 2.08537 A11 2.09015 -0.00083 -0.06838 0.04194 -0.00405 2.08609 A12 2.11814 -0.00206 -0.03594 -0.00161 -0.01379 2.10435 A13 2.06573 0.00382 0.10168 -0.01001 0.03940 2.10513 A14 2.11232 -0.00423 -0.03093 -0.03064 -0.03652 2.07581 A15 2.10139 0.00045 -0.06919 0.04475 0.00048 2.10187 A16 2.07398 -0.00063 0.08246 -0.01616 0.01173 2.08571 A17 2.09100 -0.00005 -0.06323 0.04196 0.00089 2.09190 A18 2.08454 0.00097 -0.04146 0.02806 0.00992 2.09446 A19 1.59480 0.01361 0.05108 0.02582 0.07690 1.67170 A20 2.10542 0.00957 0.06066 0.01232 0.07298 2.17841 A21 2.03922 -0.00726 -0.05405 -0.01090 -0.06494 1.97427 A22 2.13849 -0.00230 -0.00659 -0.00146 -0.00805 2.13044 A23 1.95441 -0.00219 0.00827 -0.02301 -0.01474 1.93967 D1 -0.24228 0.00770 0.55607 -0.18143 0.37984 0.13757 D2 2.66604 0.00856 0.49250 -0.06658 0.43073 3.09676 D3 2.59989 0.01146 0.47825 0.06752 0.55022 -3.13307 D4 -0.77498 0.01232 0.41468 0.18237 0.60111 -0.17388 D5 0.34989 -0.01024 -0.53357 0.12916 -0.39666 -0.04676 D6 -2.51445 -0.01153 -0.42643 -0.09202 -0.51428 -3.02872 D7 -2.49497 -0.01386 -0.46027 -0.11223 -0.56525 -3.06022 D8 0.92387 -0.01515 -0.35313 -0.33341 -0.68287 0.24101 D9 0.24913 -0.00881 -0.56655 0.17024 -0.39283 -0.14370 D10 -2.59043 -0.01195 -0.47736 -0.08067 -0.55884 3.13392 D11 -2.65445 -0.00996 -0.50137 0.05130 -0.44575 -3.10021 D12 0.78917 -0.01310 -0.41218 -0.19960 -0.61176 0.17741 D13 -1.49586 -0.00210 -0.01587 -0.06532 -0.07687 -1.57274 D14 1.63544 -0.00198 -0.01356 -0.06907 -0.07832 1.55712 D15 1.40576 -0.00010 -0.06418 0.04880 -0.01968 1.38608 D16 -1.74612 0.00002 -0.06187 0.04506 -0.02113 -1.76725 D17 -0.35358 0.01065 0.53103 -0.11088 0.41236 0.05878 D18 2.53359 0.01250 0.45519 0.09057 0.53733 3.07092 D19 2.49156 0.01344 0.44631 0.12920 0.57413 3.06569 D20 -0.90446 0.01529 0.37047 0.33065 0.69910 -0.20535 D21 0.45168 -0.01022 -0.46813 0.05692 -0.41973 0.03195 D22 -2.59749 -0.01079 -0.48237 0.00394 -0.48289 -3.08037 D23 -2.43116 -0.01231 -0.38703 -0.15473 -0.54765 -2.97881 D24 0.80286 -0.01288 -0.40127 -0.20771 -0.61081 0.19205 D25 -0.45653 0.01111 0.48104 -0.06290 0.41864 -0.03790 D26 2.40885 0.01224 0.37143 0.15973 0.53498 2.94383 D27 2.59323 0.01141 0.49761 -0.01437 0.48076 3.07399 D28 -0.82457 0.01254 0.38800 0.20825 0.59710 -0.22747 D29 2.79843 0.00209 0.14440 0.00784 0.14698 2.94541 D30 -0.24885 0.00134 0.11984 -0.04323 0.08188 -0.16697 D31 -2.84010 -0.00566 -0.17871 -0.04485 -0.22357 -3.06367 D32 0.29099 -0.00546 -0.17587 -0.04858 -0.22444 0.06655 Item Value Threshold Converged? Maximum Force 0.015288 0.000450 NO RMS Force 0.007743 0.000300 NO Maximum Displacement 1.058252 0.001800 NO RMS Displacement 0.338920 0.001200 NO Predicted change in Energy=-1.042005D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246780 -1.316010 -0.210799 2 6 0 -0.178583 -0.335724 -1.099184 3 6 0 0.032449 1.004144 -0.809024 4 6 0 0.511419 1.375583 0.439458 5 6 0 0.841731 0.394718 1.363708 6 6 0 0.732727 -0.953620 1.035941 7 16 0 1.388870 0.909829 3.067314 8 6 0 -0.644586 -0.748905 -2.460818 9 8 0 0.084278 -0.850006 -3.457197 10 8 0 -1.992296 -1.029506 -2.509138 11 1 0 0.089258 -2.369970 -0.440177 12 1 0 -0.293647 1.776430 -1.507321 13 1 0 0.737289 2.421579 0.637795 14 1 0 1.164028 -1.710734 1.691518 15 1 0 1.322895 -0.356313 3.623777 16 1 0 -2.253613 -1.365496 -3.397854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389649 0.000000 3 C 2.405603 1.387073 0.000000 4 C 2.781644 2.402518 1.387836 0.000000 5 C 2.399923 2.764131 2.397312 1.387603 0.000000 6 C 1.386301 2.402299 2.779771 2.414530 1.391879 7 S 4.123682 4.622555 4.107891 2.809354 1.861981 8 C 2.485705 1.497306 2.501995 3.776427 4.259579 9 O 3.283698 2.427717 3.233168 4.507728 5.036288 10 O 3.221476 2.399762 3.335522 4.554916 5.005903 11 H 1.090073 2.155037 3.394690 3.870548 3.385811 12 H 3.396501 2.154301 1.091047 2.144472 3.382458 13 H 3.863973 3.385061 2.144577 1.088331 2.155465 14 H 2.148479 3.388403 3.860537 3.393951 2.155054 15 H 4.096708 4.955928 4.813089 3.714545 2.429707 16 H 4.051140 3.263443 4.188473 5.466615 5.945753 6 7 8 9 10 6 C 0.000000 7 S 2.833627 0.000000 8 C 3.763804 6.119361 0.000000 9 O 4.540871 6.882457 1.238642 0.000000 10 O 4.472034 6.803684 1.377459 2.289802 0.000000 11 H 2.144533 4.974793 2.692465 3.378273 3.226501 12 H 3.869729 4.950671 2.722065 3.292873 3.429625 13 H 3.398605 2.934707 4.643593 5.281917 5.409604 14 H 1.090423 2.968285 4.630129 5.330664 5.298298 15 H 2.720657 1.384601 6.406826 7.205422 7.004023 16 H 5.361567 7.761648 1.961425 2.394783 0.985389 11 12 13 14 15 11 H 0.000000 12 H 4.298610 0.000000 13 H 4.953879 2.465881 0.000000 14 H 2.476661 4.951535 4.285843 0.000000 15 H 4.700256 5.787052 4.120159 2.365020 0.000000 16 H 3.904595 4.157798 6.290779 6.140127 7.944379 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.411024 -1.169367 -0.171791 2 6 0 -1.099581 0.025474 -0.000418 3 6 0 -0.410289 1.229072 0.013737 4 6 0 0.977461 1.232592 0.028823 5 6 0 1.664245 0.028913 -0.041357 6 6 0 0.975250 -1.174179 -0.164578 7 16 0 3.522249 0.043490 0.079385 8 6 0 -2.595206 0.012904 -0.070229 9 8 0 -3.256270 0.178698 -1.104512 10 8 0 -3.191599 -0.220207 1.149349 11 1 0 -0.951236 -2.115966 -0.191242 12 1 0 -0.948119 2.169794 0.140874 13 1 0 1.512024 2.178948 -0.027002 14 1 0 1.516173 -2.090318 -0.403561 15 1 0 3.663059 -1.325817 0.228687 16 1 0 -4.170074 -0.292866 1.058258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7729463 0.5236164 0.4988135 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 452.4755447130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1865 LenP2D= 9569. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.829752608 A.U. after 17 cycles Convg = 0.3313D-08 -V/T = 2.0201 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1865 LenP2D= 9569. 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 -0.014529088 -0.019358401 0.002553213 2 6 0.000928834 -0.007683571 -0.022760722 3 6 -0.016147842 0.016781972 -0.007637849 4 6 0.011786094 0.018720711 0.000164232 5 6 0.006060818 0.002241305 0.025853029 6 6 0.016051426 -0.010817212 0.007177749 7 16 0.000555674 -0.002807224 -0.004370549 8 6 0.004535931 0.002455586 0.001685788 9 8 0.000241021 -0.000514969 -0.004507108 10 8 -0.005854330 -0.003522457 0.001317601 11 1 0.004880060 0.001777055 -0.001515141 12 1 0.005490332 -0.002048682 -0.000368646 13 1 -0.006511224 -0.000354326 0.002913188 14 1 -0.007824000 -0.000071752 0.001250440 15 1 0.000753625 0.003913740 -0.000841982 16 1 -0.000417332 0.001288226 -0.000913244 ------------------------------------------------------------------- Cartesian Forces: Max 0.025853029 RMS 0.008802636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020644543 RMS 0.006146045 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.75D-02 DEPred=-1.04D-01 R= 8.40D-01 SS= 1.41D+00 RLast= 2.62D+00 DXNew= 1.4270D+00 7.8512D+00 Trust test= 8.40D-01 RLast= 2.62D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00238 0.00265 0.00277 Eigenvalues --- 0.00289 0.00296 0.00317 0.00521 0.00576 Eigenvalues --- 0.00629 0.01289 0.02001 0.15438 0.15750 Eigenvalues --- 0.15863 0.15904 0.15966 0.16244 0.21218 Eigenvalues --- 0.22046 0.22940 0.23889 0.24563 0.25003 Eigenvalues --- 0.25084 0.25341 0.27351 0.27745 0.28005 Eigenvalues --- 0.28489 0.28518 0.28522 0.28864 0.32383 Eigenvalues --- 0.36992 0.37230 0.37231 0.37239 0.40789 Eigenvalues --- 0.55003 0.80362 RFO step: Lambda=-1.80076116D-02 EMin= 2.36596465D-03 Quartic linear search produced a step of 0.06726. Iteration 1 RMS(Cart)= 0.08193584 RMS(Int)= 0.00493179 Iteration 2 RMS(Cart)= 0.00391856 RMS(Int)= 0.00145289 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00145275 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 0.01961 -0.00392 0.07789 0.07393 2.69999 R2 2.61973 0.01981 -0.00570 0.10689 0.10131 2.72104 R3 2.05994 -0.00211 -0.00070 -0.00506 -0.00576 2.05418 R4 2.62119 0.02064 -0.00436 0.08568 0.08115 2.70234 R5 2.82950 0.00274 0.00024 -0.00659 -0.00635 2.82315 R6 2.62263 0.01923 -0.00529 0.10395 0.09851 2.72114 R7 2.06178 -0.00285 -0.00059 -0.00777 -0.00837 2.05341 R8 2.62219 0.01922 -0.00487 0.07767 0.07284 2.69503 R9 2.05665 -0.00116 -0.00063 -0.00169 -0.00232 2.05433 R10 2.63027 0.01821 -0.00432 0.07561 0.07147 2.70174 R11 3.51863 -0.00408 0.00300 -0.04420 -0.04119 3.47744 R12 2.06060 -0.00229 -0.00032 -0.00578 -0.00610 2.05450 R13 2.61652 -0.00396 -0.00172 -0.01910 -0.02082 2.59570 R14 2.34069 0.00381 0.00000 -0.00300 -0.00301 2.33769 R15 2.60302 0.00658 -0.00128 0.02375 0.02247 2.62549 R16 1.86212 0.00050 -0.00097 0.00349 0.00252 1.86464 A1 2.09188 0.00147 0.00052 0.01280 0.00969 2.10158 A2 2.09821 -0.00064 0.00069 -0.00245 -0.00491 2.09329 A3 2.08592 -0.00046 0.00092 0.00450 0.00229 2.08821 A4 2.09568 -0.00291 0.00205 -0.01226 -0.01316 2.08252 A5 2.07369 0.00332 -0.00041 0.02318 0.02087 2.09457 A6 2.09919 0.00006 -0.00098 0.00835 0.00537 2.10456 A7 2.09350 0.00131 -0.00134 0.01431 0.00916 2.10265 A8 2.09947 -0.00069 0.00115 -0.00353 -0.00510 2.09438 A9 2.08227 -0.00023 0.00224 0.00435 0.00388 2.08615 A10 2.08537 0.00133 0.00268 0.00797 0.00752 2.09289 A11 2.08609 -0.00002 -0.00027 0.00950 0.00689 2.09298 A12 2.10435 -0.00100 -0.00093 -0.00376 -0.00703 2.09731 A13 2.10513 -0.00213 0.00265 -0.01409 -0.01171 2.09342 A14 2.07581 -0.00417 -0.00246 -0.01521 -0.01767 2.05813 A15 2.10187 0.00631 0.00003 0.02966 0.02970 2.13157 A16 2.08571 0.00136 0.00079 0.01032 0.00735 2.09306 A17 2.09190 -0.00168 0.00006 0.00076 -0.00279 2.08911 A18 2.09446 0.00077 0.00067 0.00949 0.00655 2.10101 A19 1.67170 0.00245 0.00517 0.00397 0.00914 1.68084 A20 2.17841 0.00413 0.00491 -0.00337 0.00152 2.17993 A21 1.97427 -0.00255 -0.00437 0.00955 0.00516 1.97944 A22 2.13044 -0.00157 -0.00054 -0.00607 -0.00663 2.12381 A23 1.93967 0.00000 -0.00099 -0.00227 -0.00327 1.93640 D1 0.13757 -0.00360 0.02555 -0.16360 -0.13712 0.00045 D2 3.09676 -0.00070 0.02897 -0.04372 -0.01405 3.08271 D3 -3.13307 -0.00026 0.03701 -0.03044 0.00724 -3.12584 D4 -0.17388 0.00263 0.04043 0.08944 0.13030 -0.04358 D5 -0.04676 0.00160 -0.02668 0.08999 0.06417 0.01741 D6 -3.02872 -0.00165 -0.03459 -0.05742 -0.09100 -3.11972 D7 -3.06022 -0.00169 -0.03802 -0.04171 -0.07923 -3.13944 D8 0.24101 -0.00494 -0.04593 -0.18912 -0.23439 0.00661 D9 -0.14370 0.00349 -0.02642 0.15421 0.12738 -0.01631 D10 3.13392 0.00019 -0.03759 0.02503 -0.01284 3.12108 D11 -3.10021 0.00021 -0.02998 0.03105 0.00198 -3.09822 D12 0.17741 -0.00308 -0.04115 -0.09812 -0.13824 0.03917 D13 -1.57274 -0.00234 -0.00517 -0.10607 -0.11171 -1.68445 D14 1.55712 -0.00201 -0.00527 -0.09499 -0.10071 1.45641 D15 1.38608 0.00024 -0.00132 0.01184 0.01097 1.39705 D16 -1.76725 0.00057 -0.00142 0.02292 0.02197 -1.74528 D17 0.05878 -0.00137 0.02773 -0.07148 -0.04440 0.01438 D18 3.07092 0.00129 0.03614 0.04791 0.08404 -3.12823 D19 3.06569 0.00186 0.03862 0.05579 0.09446 -3.12303 D20 -0.20535 0.00452 0.04702 0.17519 0.22290 0.01754 D21 0.03195 -0.00031 -0.02823 0.00034 -0.02833 0.00362 D22 -3.08037 -0.00094 -0.03248 -0.01427 -0.04658 -3.12695 D23 -2.97881 -0.00308 -0.03683 -0.12134 -0.15814 -3.13695 D24 0.19205 -0.00371 -0.04108 -0.13595 -0.17639 0.01566 D25 -0.03790 0.00019 0.02816 -0.00974 0.01853 -0.01936 D26 2.94383 0.00322 0.03598 0.13708 0.17391 3.11774 D27 3.07399 0.00064 0.03233 0.00432 0.03675 3.11074 D28 -0.22747 0.00367 0.04016 0.15114 0.19212 -0.03535 D29 2.94541 0.00063 0.00989 0.01532 0.02507 2.97048 D30 -0.16697 0.00015 0.00551 0.00148 0.00713 -0.15984 D31 -3.06367 -0.00153 -0.01504 -0.01687 -0.03189 -3.09556 D32 0.06655 -0.00117 -0.01510 -0.00611 -0.02123 0.04533 Item Value Threshold Converged? Maximum Force 0.020645 0.000450 NO RMS Force 0.006146 0.000300 NO Maximum Displacement 0.277936 0.001800 NO RMS Displacement 0.081592 0.001200 NO Predicted change in Energy=-1.242174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199490 -1.358708 -0.204279 2 6 0 -0.163174 -0.357034 -1.156390 3 6 0 0.004628 1.022606 -0.819668 4 6 0 0.514586 1.402157 0.472380 5 6 0 0.872319 0.397271 1.419020 6 6 0 0.728134 -0.984580 1.081768 7 16 0 1.495929 0.943853 3.061770 8 6 0 -0.639637 -0.755289 -2.515159 9 8 0 0.071140 -0.811760 -3.526050 10 8 0 -1.992385 -1.069496 -2.555716 11 1 0 0.089911 -2.410681 -0.455215 12 1 0 -0.249642 1.793076 -1.542486 13 1 0 0.626813 2.453909 0.723420 14 1 0 1.019447 -1.756599 1.789661 15 1 0 1.469973 -0.295693 3.653025 16 1 0 -2.258533 -1.367032 -3.458080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428773 0.000000 3 C 2.467253 1.430016 0.000000 4 C 2.859988 2.491386 1.439967 0.000000 5 C 2.484203 2.876449 2.481060 1.426148 0.000000 6 C 1.439914 2.489497 2.857922 2.472543 1.429699 7 S 4.201145 4.715698 4.158816 2.806781 1.840182 8 C 2.531485 1.493947 2.539818 3.861631 4.369459 9 O 3.368945 2.424246 3.270142 4.591897 5.153384 10 O 3.227571 2.410753 3.373250 4.643635 5.114339 11 H 1.087025 2.184758 3.453630 3.946963 3.465474 12 H 3.453442 2.186212 1.086620 2.190102 3.460865 13 H 3.947060 3.472631 2.194735 1.087105 2.184924 14 H 2.192360 3.469379 3.944925 3.459458 2.190473 15 H 4.197967 5.079509 4.887754 3.729874 2.414159 16 H 4.077887 3.272369 4.218232 5.550416 6.058144 6 7 8 9 10 6 C 0.000000 7 S 2.868584 0.000000 8 C 3.855030 6.208854 0.000000 9 O 4.657628 6.965026 1.237050 0.000000 10 O 4.543096 6.912168 1.389352 2.294801 0.000000 11 H 2.191668 5.059542 2.741521 3.462215 3.247590 12 H 3.944379 4.996736 2.755423 3.289772 3.501159 13 H 3.458596 2.916079 4.731938 5.388076 5.479719 14 H 1.087193 3.022869 4.720875 5.481678 5.331561 15 H 2.763378 1.373583 6.535150 7.332270 7.150886 16 H 5.447629 7.870490 1.970825 2.395897 0.986723 11 12 13 14 15 11 H 0.000000 12 H 4.355345 0.000000 13 H 5.034052 2.517777 0.000000 14 H 2.516213 5.031300 4.361124 0.000000 15 H 4.822383 5.857761 4.105340 2.410259 0.000000 16 H 3.952416 4.206118 6.356866 6.199653 8.100453 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.432546 1.212999 -0.139992 2 6 0 1.148754 -0.018114 -0.026857 3 6 0 0.420909 -1.244350 0.080544 4 6 0 -1.018977 -1.240019 0.095201 5 6 0 -1.727654 -0.007379 -0.015585 6 6 0 -1.007337 1.220762 -0.145405 7 16 0 -3.566350 -0.063148 0.032922 8 6 0 2.641000 -0.023681 -0.097907 9 8 0 3.300161 -0.260384 -1.117599 10 8 0 3.252538 0.269310 1.114725 11 1 0 0.975654 2.149616 -0.236975 12 1 0 0.954318 -2.188640 0.147885 13 1 0 -1.563082 -2.176401 0.189730 14 1 0 -1.540479 2.162173 -0.252608 15 1 0 -3.755886 1.293754 0.131018 16 1 0 4.234034 0.297157 1.017197 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6733545 0.5077468 0.4816963 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 444.9196974992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9509. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.832900655 A.U. after 17 cycles Convg = 0.3266D-08 -V/T = 2.0215 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9509. 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 0.005336061 0.019283338 0.013602209 2 6 0.006587212 0.005973908 0.021516049 3 6 0.008763243 -0.009785316 0.020001268 4 6 -0.005890171 -0.018903162 -0.015746268 5 6 -0.007646686 -0.007178108 -0.014684920 6 6 -0.008820096 0.010678959 -0.022084739 7 16 0.000505423 0.000756600 -0.000993424 8 6 -0.000491651 0.000913028 0.000530547 9 8 0.001344896 -0.000055801 -0.005906556 10 8 0.000698876 -0.001672809 0.002227922 11 1 0.000030999 -0.000096771 0.001065121 12 1 -0.000135649 0.000568414 0.000530119 13 1 -0.000681135 -0.000217393 -0.000930243 14 1 -0.000784666 -0.000750944 -0.000736170 15 1 0.000556264 -0.000615142 0.001267219 16 1 0.000627081 0.001101197 0.000341867 ------------------------------------------------------------------- Cartesian Forces: Max 0.022084739 RMS 0.008418906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030512240 RMS 0.006730854 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.15D-03 DEPred=-1.24D-02 R= 2.53D-01 Trust test= 2.53D-01 RLast= 6.43D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00240 0.00244 0.00310 0.00572 0.00617 Eigenvalues --- 0.00645 0.01280 0.02032 0.15891 0.15976 Eigenvalues --- 0.15998 0.16000 0.16012 0.16345 0.21962 Eigenvalues --- 0.22907 0.23810 0.24200 0.24755 0.24970 Eigenvalues --- 0.25073 0.26456 0.27399 0.27839 0.28441 Eigenvalues --- 0.28515 0.28516 0.28624 0.31483 0.36796 Eigenvalues --- 0.37229 0.37230 0.37239 0.40610 0.44873 Eigenvalues --- 0.55089 0.80239 RFO step: Lambda=-3.81967608D-03 EMin= 2.34238421D-03 Quartic linear search produced a step of -0.40087. Iteration 1 RMS(Cart)= 0.08014793 RMS(Int)= 0.00321226 Iteration 2 RMS(Cart)= 0.00385034 RMS(Int)= 0.00056516 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00056511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69999 -0.01790 -0.02964 -0.01735 -0.04705 2.65294 R2 2.72104 -0.03021 -0.04061 -0.03291 -0.07352 2.64753 R3 2.05418 -0.00016 0.00231 0.00122 0.00353 2.05771 R4 2.70234 -0.01913 -0.03253 -0.01721 -0.04978 2.65255 R5 2.82315 0.00178 0.00254 -0.00108 0.00147 2.82462 R6 2.72114 -0.03051 -0.03949 -0.03471 -0.07420 2.64694 R7 2.05341 0.00008 0.00335 0.00054 0.00389 2.05731 R8 2.69503 -0.01536 -0.02920 -0.01015 -0.03930 2.65573 R9 2.05433 -0.00050 0.00093 0.00161 0.00254 2.05687 R10 2.70174 -0.01801 -0.02865 -0.01686 -0.04546 2.65628 R11 3.47744 0.00065 0.01651 -0.00412 0.01240 3.48984 R12 2.05450 -0.00016 0.00245 0.00040 0.00285 2.05734 R13 2.59570 0.00109 0.00835 0.00826 0.01661 2.61230 R14 2.33769 0.00560 0.00121 0.00206 0.00327 2.34095 R15 2.62549 -0.00124 -0.00901 0.00179 -0.00722 2.61828 R16 1.86464 -0.00081 -0.00101 0.00497 0.00395 1.86859 A1 2.10158 -0.00053 -0.00389 0.00119 -0.00237 2.09921 A2 2.09329 0.00129 0.00197 0.00249 0.00609 2.09938 A3 2.08821 -0.00075 -0.00092 -0.00451 -0.00380 2.08441 A4 2.08252 0.00164 0.00528 -0.00203 0.00166 2.08418 A5 2.09457 0.00028 -0.00837 0.00908 0.00057 2.09513 A6 2.10456 -0.00189 -0.00215 0.00083 -0.00148 2.10307 A7 2.10265 -0.00091 -0.00367 0.00344 -0.00002 2.10263 A8 2.09438 0.00118 0.00204 0.00118 0.00473 2.09911 A9 2.08615 -0.00027 -0.00155 -0.00489 -0.00493 2.08122 A10 2.09289 0.00016 -0.00302 0.00043 -0.00255 2.09034 A11 2.09298 -0.00113 -0.00276 -0.00315 -0.00472 2.08826 A12 2.09731 0.00097 0.00282 0.00280 0.00680 2.10411 A13 2.09342 -0.00030 0.00469 -0.00403 -0.00028 2.09315 A14 2.05813 -0.00108 0.00708 -0.00880 -0.00162 2.05652 A15 2.13157 0.00138 -0.01191 0.01332 0.00152 2.13310 A16 2.09306 -0.00005 -0.00294 0.00248 -0.00005 2.09301 A17 2.08911 -0.00123 0.00112 -0.00771 -0.00505 2.08405 A18 2.10101 0.00129 -0.00263 0.00562 0.00455 2.10556 A19 1.68084 0.00266 -0.00366 -0.01199 -0.01565 1.66518 A20 2.17993 0.00495 -0.00061 0.01250 0.01189 2.19182 A21 1.97944 -0.00491 -0.00207 -0.01317 -0.01524 1.96420 A22 2.12381 -0.00004 0.00266 0.00068 0.00334 2.12716 A23 1.93640 -0.00116 0.00131 -0.00059 0.00072 1.93712 D1 0.00045 -0.00009 0.05497 -0.15248 -0.09775 -0.09729 D2 3.08271 0.00030 0.00563 -0.00118 0.00440 3.08711 D3 -3.12584 -0.00034 -0.00290 -0.08889 -0.09195 3.06540 D4 -0.04358 0.00006 -0.05223 0.06240 0.01019 -0.03339 D5 0.01741 -0.00008 -0.02572 0.06031 0.03434 0.05174 D6 -3.11972 -0.00009 0.03648 -0.04200 -0.00585 -3.12557 D7 -3.13944 0.00019 0.03176 -0.00303 0.02868 -3.11076 D8 0.00661 0.00018 0.09396 -0.10534 -0.01150 -0.00489 D9 -0.01631 0.00016 -0.05106 0.15680 0.10602 0.08971 D10 3.12108 0.00029 0.00515 0.08220 0.08744 -3.07466 D11 -3.09822 -0.00031 -0.00080 0.00433 0.00333 -3.09489 D12 0.03917 -0.00018 0.05542 -0.07026 -0.01525 0.02392 D13 -1.68445 -0.00146 0.04478 -0.24160 -0.19652 -1.88097 D14 1.45641 -0.00159 0.04037 -0.23794 -0.19728 1.25912 D15 1.39705 -0.00094 -0.00440 -0.08846 -0.09315 1.30390 D16 -1.74528 -0.00107 -0.00881 -0.08481 -0.09391 -1.83919 D17 0.01438 -0.00013 0.01780 -0.06881 -0.05077 -0.03638 D18 -3.12823 -0.00008 -0.03369 0.01682 -0.01700 3.13796 D19 -3.12303 -0.00027 -0.03787 0.00542 -0.03240 3.12775 D20 0.01754 -0.00022 -0.08935 0.09105 0.00137 0.01891 D21 0.00362 -0.00006 0.01136 -0.02500 -0.01355 -0.00993 D22 -3.12695 -0.00066 0.01867 -0.07384 -0.05521 3.10102 D23 -3.13695 -0.00011 0.06339 -0.11084 -0.04762 3.09861 D24 0.01566 -0.00071 0.07071 -0.15968 -0.08928 -0.07363 D25 -0.01936 0.00012 -0.00743 0.02922 0.02161 0.00225 D26 3.11774 0.00013 -0.06972 0.13220 0.06227 -3.10318 D27 3.11074 0.00073 -0.01473 0.08002 0.06514 -3.10731 D28 -0.03535 0.00074 -0.07702 0.18301 0.10580 0.07045 D29 2.97048 0.00061 -0.01005 0.06920 0.05916 3.02963 D30 -0.15984 0.00001 -0.00286 0.01935 0.01649 -0.14335 D31 -3.09556 -0.00065 0.01278 -0.04596 -0.03318 -3.12874 D32 0.04533 -0.00077 0.00851 -0.04243 -0.03391 0.01142 Item Value Threshold Converged? Maximum Force 0.030512 0.000450 NO RMS Force 0.006731 0.000300 NO Maximum Displacement 0.277722 0.001800 NO RMS Displacement 0.081122 0.001200 NO Predicted change in Energy=-5.111074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153916 -1.323664 -0.187671 2 6 0 -0.118204 -0.335948 -1.147477 3 6 0 0.011548 1.017718 -0.799560 4 6 0 0.510941 1.383466 0.456944 5 6 0 0.843487 0.388595 1.392177 6 6 0 0.662706 -0.967172 1.068067 7 16 0 1.558596 0.927943 3.007162 8 6 0 -0.594713 -0.726873 -2.509210 9 8 0 0.071885 -0.664796 -3.551498 10 8 0 -1.901995 -1.185872 -2.502985 11 1 0 -0.010100 -2.374830 -0.419695 12 1 0 -0.255560 1.795678 -1.512760 13 1 0 0.609117 2.437181 0.711429 14 1 0 0.882797 -1.745887 1.796374 15 1 0 1.553990 -0.330800 3.578561 16 1 0 -2.189409 -1.448737 -3.411859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403873 0.000000 3 C 2.424200 1.403671 0.000000 4 C 2.805628 2.434414 1.400702 0.000000 5 C 2.429662 2.810632 2.427268 1.405352 0.000000 6 C 1.401011 2.432467 2.802111 2.433517 1.405644 7 S 4.153291 4.655116 4.110055 2.794404 1.846742 8 C 2.511205 1.494724 2.516754 3.804480 4.305056 9 O 3.428727 2.433843 3.226089 4.522803 5.113210 10 O 3.099425 2.396181 3.379217 4.602709 5.018855 11 H 1.088892 2.167578 3.413817 3.894197 3.412918 12 H 3.413770 2.167055 1.088679 2.153410 3.409757 13 H 3.893526 3.416836 2.157557 1.088447 2.171417 14 H 2.155452 3.414116 3.890432 3.424208 2.172771 15 H 4.138899 5.013152 4.833794 3.710950 2.408862 16 H 3.987756 3.264294 4.213278 5.502808 5.971014 6 7 8 9 10 6 C 0.000000 7 S 2.855552 0.000000 8 C 3.799441 6.148619 0.000000 9 O 4.666999 6.911089 1.238778 0.000000 10 O 4.402037 6.841464 1.385534 2.295017 0.000000 11 H 2.155830 5.011234 2.724630 3.569192 3.054993 12 H 3.890658 4.947102 2.733350 3.212103 3.546961 13 H 3.423402 2.906837 4.672575 5.299379 5.455699 14 H 1.088700 3.011990 4.664705 5.515983 5.152976 15 H 2.738967 1.382372 6.467979 7.290125 7.046998 16 H 5.332560 7.803844 1.969497 2.397397 0.988816 11 12 13 14 15 11 H 0.000000 12 H 4.318354 0.000000 13 H 4.981799 2.471074 0.000000 14 H 2.470586 4.978846 4.330134 0.000000 15 H 4.755049 5.806714 4.095723 2.372585 0.000000 16 H 3.815767 4.227597 6.319304 6.054125 8.008045 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.422968 1.179701 0.179495 2 6 0 -1.118698 -0.032263 0.045474 3 6 0 -0.403742 -1.213061 -0.209180 4 6 0 0.996878 -1.206438 -0.222902 5 6 0 1.690909 -0.000782 -0.023585 6 6 0 0.977966 1.194000 0.176521 7 16 0 3.536197 -0.064155 0.013194 8 6 0 -2.611492 -0.050290 0.119234 9 8 0 -3.281312 -0.496280 1.061045 10 8 0 -3.205498 0.500479 -1.004827 11 1 0 -0.967268 2.114226 0.306331 12 1 0 -0.932865 -2.149512 -0.377436 13 1 0 1.537795 -2.130493 -0.418475 14 1 0 1.503163 2.140068 0.296491 15 1 0 3.712527 1.305799 0.068749 16 1 0 -4.191150 0.487590 -0.926846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7455072 0.5206759 0.4903809 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 449.8596125472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1865 LenP2D= 9544. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.836880822 A.U. after 17 cycles Convg = 0.3009D-08 -V/T = 2.0206 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1865 LenP2D= 9544. 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 0.002182390 -0.005785844 -0.000984644 2 6 -0.009952299 -0.002160774 0.000513693 3 6 0.005198648 0.005783918 -0.006213466 4 6 -0.003104158 0.003845606 0.002094119 5 6 0.004924748 0.001711647 0.003630272 6 6 -0.002345363 -0.002188746 0.003982417 7 16 -0.002144831 -0.004476087 -0.000557489 8 6 0.003018037 0.001441716 0.000934127 9 8 -0.000303172 0.001741039 -0.003523368 10 8 -0.002860666 -0.003192858 -0.001553773 11 1 0.000820609 0.001449222 -0.000019003 12 1 0.001207198 -0.001196649 0.000211428 13 1 0.000563977 -0.001430766 -0.000347600 14 1 0.000654889 0.000556685 -0.001173212 15 1 0.000927264 0.003283231 0.000725743 16 1 0.001212729 0.000618660 0.002280755 ------------------------------------------------------------------- Cartesian Forces: Max 0.009952299 RMS 0.003029249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005791225 RMS 0.001810117 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.98D-03 DEPred=-5.11D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.4000D+00 1.3359D+00 Trust test= 7.79D-01 RLast= 4.45D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00238 0.00238 0.00239 0.00239 Eigenvalues --- 0.00241 0.00279 0.00312 0.00569 0.00629 Eigenvalues --- 0.00845 0.01338 0.02074 0.15925 0.15987 Eigenvalues --- 0.15994 0.15995 0.16037 0.16470 0.21944 Eigenvalues --- 0.22890 0.23578 0.24015 0.24799 0.24976 Eigenvalues --- 0.25037 0.26636 0.27362 0.27801 0.28437 Eigenvalues --- 0.28506 0.28516 0.28671 0.31065 0.36856 Eigenvalues --- 0.37227 0.37230 0.37237 0.40669 0.45922 Eigenvalues --- 0.55035 0.79948 RFO step: Lambda=-4.86374520D-03 EMin= 1.92615023D-03 Quartic linear search produced a step of -0.12976. Iteration 1 RMS(Cart)= 0.09984467 RMS(Int)= 0.02879691 Iteration 2 RMS(Cart)= 0.05092397 RMS(Int)= 0.00196881 Iteration 3 RMS(Cart)= 0.00241288 RMS(Int)= 0.00073163 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00073162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65294 0.00463 0.00611 -0.00315 0.00266 2.65560 R2 2.64753 0.00382 0.00954 -0.03333 -0.02367 2.62385 R3 2.05771 -0.00152 -0.00046 -0.00654 -0.00700 2.05071 R4 2.65255 0.00453 0.00646 -0.00559 0.00044 2.65300 R5 2.82462 0.00120 -0.00019 0.01275 0.01256 2.83718 R6 2.64694 0.00382 0.00963 -0.03366 -0.02415 2.62280 R7 2.05731 -0.00129 -0.00051 -0.00589 -0.00639 2.05091 R8 2.65573 0.00406 0.00510 -0.00396 0.00145 2.65718 R9 2.05687 -0.00142 -0.00033 -0.00624 -0.00657 2.05029 R10 2.65628 0.00336 0.00590 -0.01075 -0.00443 2.65185 R11 3.48984 -0.00067 -0.00161 0.00287 0.00126 3.49110 R12 2.05734 -0.00105 -0.00037 -0.00509 -0.00546 2.05188 R13 2.61230 -0.00269 -0.00216 -0.01263 -0.01479 2.59752 R14 2.34095 0.00289 -0.00042 0.01021 0.00979 2.35074 R15 2.61828 0.00241 0.00094 0.00542 0.00636 2.62464 R16 1.86859 -0.00261 -0.00051 -0.00780 -0.00832 1.86028 A1 2.09921 0.00006 0.00031 0.00173 0.00024 2.09944 A2 2.09938 -0.00015 -0.00079 0.00199 0.00160 2.10098 A3 2.08441 0.00011 0.00049 -0.00286 -0.00196 2.08245 A4 2.08418 0.00006 -0.00022 0.00772 0.00307 2.08725 A5 2.09513 0.00118 -0.00007 0.00572 0.00426 2.09940 A6 2.10307 -0.00118 0.00019 -0.00896 -0.01008 2.09299 A7 2.10263 -0.00079 0.00000 -0.00454 -0.00681 2.09582 A8 2.09911 0.00000 -0.00061 0.00225 0.00211 2.10122 A9 2.08122 0.00080 0.00064 0.00334 0.00445 2.08567 A10 2.09034 0.00104 0.00033 0.00770 0.00653 2.09688 A11 2.08826 -0.00028 0.00061 -0.00452 -0.00377 2.08449 A12 2.10411 -0.00073 -0.00088 -0.00176 -0.00249 2.10162 A13 2.09315 -0.00051 0.00004 -0.00248 -0.00299 2.09016 A14 2.05652 -0.00071 0.00021 -0.00864 -0.00816 2.04835 A15 2.13310 0.00123 -0.00020 0.01139 0.01147 2.14457 A16 2.09301 0.00033 0.00001 0.00183 0.00099 2.09400 A17 2.08405 -0.00037 0.00066 -0.00729 -0.00637 2.07768 A18 2.10556 0.00007 -0.00059 0.00625 0.00593 2.11149 A19 1.66518 0.00579 0.00203 0.04712 0.04915 1.71433 A20 2.19182 0.00235 -0.00154 0.02777 0.02615 2.21797 A21 1.96420 -0.00132 0.00198 -0.02194 -0.02004 1.94416 A22 2.12716 -0.00102 -0.00043 -0.00586 -0.00637 2.12079 A23 1.93712 -0.00081 -0.00009 -0.00808 -0.00818 1.92894 D1 -0.09729 0.00212 0.01268 0.13658 0.14962 0.05233 D2 3.08711 0.00054 -0.00057 0.01733 0.01636 3.10347 D3 3.06540 0.00143 0.01193 0.08913 0.10138 -3.11641 D4 -0.03339 -0.00015 -0.00132 -0.03012 -0.03188 -0.06526 D5 0.05174 -0.00097 -0.00446 -0.03938 -0.04373 0.00801 D6 -3.12557 -0.00031 0.00076 -0.01427 -0.01359 -3.13916 D7 -3.11076 -0.00029 -0.00372 0.00772 0.00404 -3.10673 D8 -0.00489 0.00037 0.00149 0.03283 0.03418 0.02929 D9 0.08971 -0.00236 -0.01376 -0.15918 -0.17276 -0.08305 D10 -3.07466 -0.00156 -0.01135 -0.10539 -0.11669 3.09184 D11 -3.09489 -0.00071 -0.00043 -0.03900 -0.03965 -3.13454 D12 0.02392 0.00009 0.00198 0.01479 0.01643 0.04035 D13 -1.88097 -0.00132 0.02550 -0.25535 -0.22996 -2.11093 D14 1.25912 -0.00159 0.02560 -0.27821 -0.25288 1.00624 D15 1.30390 -0.00295 0.01209 -0.37634 -0.36398 0.93992 D16 -1.83919 -0.00322 0.01219 -0.39920 -0.38691 -2.22609 D17 -0.03638 0.00137 0.00659 0.08342 0.08976 0.05338 D18 3.13796 0.00060 0.00221 0.03398 0.03598 -3.10924 D19 3.12775 0.00059 0.00420 0.03019 0.03421 -3.12122 D20 0.01891 -0.00018 -0.00018 -0.01925 -0.01956 -0.00065 D21 -0.00993 -0.00018 0.00176 0.01558 0.01717 0.00724 D22 3.10102 0.00020 0.00716 0.02562 0.03258 3.13359 D23 3.09861 0.00061 0.00618 0.06542 0.07146 -3.11312 D24 -0.07363 0.00098 0.01159 0.07546 0.08686 0.01323 D25 0.00225 -0.00002 -0.00280 -0.03745 -0.04024 -0.03799 D26 -3.10318 -0.00067 -0.00808 -0.06260 -0.07072 3.10929 D27 -3.10731 -0.00037 -0.00845 -0.04757 -0.05616 3.11972 D28 0.07045 -0.00103 -0.01373 -0.07272 -0.08664 -0.01619 D29 3.02963 -0.00010 -0.00768 0.02090 0.01318 3.04281 D30 -0.14335 0.00025 -0.00214 0.03091 0.02882 -0.11454 D31 -3.12874 0.00030 0.00431 -0.01525 -0.01112 -3.13986 D32 0.01142 0.00005 0.00440 -0.03711 -0.03254 -0.02112 Item Value Threshold Converged? Maximum Force 0.005791 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.563106 0.001800 NO RMS Displacement 0.134405 0.001200 NO Predicted change in Energy=-3.852093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140278 -1.304511 -0.204792 2 6 0 -0.166125 -0.298190 -1.136590 3 6 0 0.098547 1.043687 -0.819934 4 6 0 0.566804 1.381314 0.442238 5 6 0 0.838822 0.375773 1.386727 6 6 0 0.643440 -0.971362 1.045698 7 16 0 1.471210 0.910600 3.038080 8 6 0 -0.663912 -0.660345 -2.505958 9 8 0 -0.141195 -0.366813 -3.595929 10 8 0 -1.819887 -1.427283 -2.438354 11 1 0 -0.037297 -2.347688 -0.445388 12 1 0 -0.089901 1.826911 -1.547201 13 1 0 0.739110 2.424519 0.685532 14 1 0 0.875374 -1.765285 1.749169 15 1 0 1.467638 -0.316757 3.656920 16 1 0 -2.133906 -1.658570 -3.342219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405280 0.000000 3 C 2.427792 1.403907 0.000000 4 C 2.795395 2.418804 1.387925 0.000000 5 C 2.417488 2.798440 2.421460 1.406118 0.000000 6 C 1.388483 2.423001 2.799627 2.430046 1.403299 7 S 4.146603 4.644341 4.097095 2.788892 1.847409 8 C 2.521317 1.501372 2.515501 3.791424 4.299389 9 O 3.529634 2.460423 3.123001 4.456905 5.132127 10 O 2.974243 2.388382 3.522124 4.677854 4.995096 11 H 1.085189 2.166748 3.414697 3.880499 3.397273 12 H 3.414799 2.165748 1.085297 2.141888 3.402391 13 H 3.880328 3.398929 2.140899 1.084969 2.167712 14 H 2.137906 3.400690 3.885110 3.421166 2.171827 15 H 4.201233 5.064312 4.875186 3.745548 2.455358 16 H 3.891107 3.253859 4.318328 5.554893 5.944627 6 7 8 9 10 6 C 0.000000 7 S 2.862965 0.000000 8 C 3.797389 6.145158 0.000000 9 O 4.746139 6.945625 1.243958 0.000000 10 O 4.291207 6.803554 1.388900 2.298387 0.000000 11 H 2.140330 5.002657 2.736005 3.722979 2.827841 12 H 3.884745 4.929655 2.726747 3.002057 3.791673 13 H 3.416266 2.891781 4.655155 5.186269 5.580637 14 H 1.085808 3.029302 4.657940 5.617759 4.991395 15 H 2.815367 1.374548 6.530132 7.429312 7.013804 16 H 5.238293 7.765675 1.963840 2.388284 0.984415 11 12 13 14 15 11 H 0.000000 12 H 4.317874 0.000000 13 H 4.965455 2.455503 0.000000 14 H 2.447088 4.970080 4.324852 0.000000 15 H 4.818551 5.839873 4.107857 2.467493 0.000000 16 H 3.641741 4.421383 6.414719 5.915183 7.984956 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.424905 -1.146393 -0.291792 2 6 0 -1.112183 0.047508 -0.014193 3 6 0 -0.387690 1.230981 0.199006 4 6 0 0.999480 1.200835 0.233449 5 6 0 1.685808 -0.002283 -0.008680 6 6 0 0.963359 -1.171004 -0.293995 7 16 0 3.531800 0.047941 0.043422 8 6 0 -2.612374 0.085762 -0.059826 9 8 0 -3.322613 0.808603 -0.781278 10 8 0 -3.169529 -0.840333 0.812510 11 1 0 -0.972882 -2.063609 -0.481717 12 1 0 -0.906226 2.169185 0.368608 13 1 0 1.547964 2.116302 0.429007 14 1 0 1.473668 -2.103978 -0.513364 15 1 0 3.769302 -1.298088 -0.102110 16 1 0 -4.152457 -0.805470 0.771149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7429013 0.5280822 0.4849094 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.3495739812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9549. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.840591514 A.U. after 17 cycles Convg = 0.2752D-08 -V/T = 2.0205 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9549. 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 -0.010420473 -0.005449944 -0.007429299 2 6 0.002687990 -0.003612825 -0.013892469 3 6 -0.005280519 0.001243648 -0.009754662 4 6 0.006028941 0.006421534 0.009439153 5 6 0.003181309 0.001837962 0.007178229 6 6 0.004233074 -0.001197053 0.011264891 7 16 -0.000431475 0.001539811 -0.002137680 8 6 0.004662011 -0.001079240 0.003042745 9 8 -0.003540808 0.003995300 0.004211195 10 8 -0.000546264 -0.001634363 0.000169958 11 1 -0.000453545 -0.000343672 -0.001263969 12 1 -0.000155674 -0.000244731 -0.001369626 13 1 -0.000074572 0.000975377 0.001237641 14 1 0.000409181 -0.000051447 0.001232093 15 1 -0.000397183 -0.001241692 -0.001048854 16 1 0.000098006 -0.001158666 -0.000879347 ------------------------------------------------------------------- Cartesian Forces: Max 0.013892469 RMS 0.004588941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015774538 RMS 0.003284025 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.71D-03 DEPred=-3.85D-03 R= 9.63D-01 SS= 1.41D+00 RLast= 7.29D-01 DXNew= 2.4000D+00 2.1882D+00 Trust test= 9.63D-01 RLast= 7.29D-01 DXMaxT set to 2.19D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00237 0.00238 0.00239 0.00243 Eigenvalues --- 0.00247 0.00309 0.00351 0.00562 0.00630 Eigenvalues --- 0.01270 0.01690 0.03247 0.15782 0.15981 Eigenvalues --- 0.15991 0.16000 0.16011 0.16854 0.22012 Eigenvalues --- 0.22849 0.23792 0.24031 0.24816 0.24934 Eigenvalues --- 0.25117 0.26417 0.27361 0.27828 0.28439 Eigenvalues --- 0.28511 0.28515 0.28649 0.35134 0.37007 Eigenvalues --- 0.37228 0.37231 0.37301 0.40627 0.50003 Eigenvalues --- 0.56299 0.82003 RFO step: Lambda=-6.37383951D-03 EMin= 4.86903219D-04 Quartic linear search produced a step of 0.41343. Iteration 1 RMS(Cart)= 0.08318690 RMS(Int)= 0.06131928 Iteration 2 RMS(Cart)= 0.08182459 RMS(Int)= 0.01463817 Iteration 3 RMS(Cart)= 0.02303174 RMS(Int)= 0.00063384 Iteration 4 RMS(Cart)= 0.00055275 RMS(Int)= 0.00043603 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00043603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 0.00375 0.00110 0.00666 0.00755 2.66314 R2 2.62385 0.01577 -0.00979 0.01930 0.00959 2.63345 R3 2.05071 0.00068 -0.00289 -0.00305 -0.00595 2.04476 R4 2.65300 0.00576 0.00018 0.00973 0.00960 2.66260 R5 2.83718 -0.00622 0.00519 -0.00826 -0.00307 2.83412 R6 2.62280 0.01533 -0.00998 0.01801 0.00795 2.63075 R7 2.05091 0.00077 -0.00264 -0.00244 -0.00508 2.04583 R8 2.65718 0.00409 0.00060 0.00789 0.00871 2.66589 R9 2.05029 0.00120 -0.00272 -0.00198 -0.00470 2.04559 R10 2.65185 0.00562 -0.00183 0.00703 0.00550 2.65735 R11 3.49110 -0.00305 0.00052 -0.01129 -0.01077 3.48032 R12 2.05188 0.00092 -0.00226 -0.00161 -0.00387 2.04801 R13 2.59752 0.00064 -0.00611 -0.00834 -0.01445 2.58307 R14 2.35074 -0.00424 0.00405 0.00134 0.00538 2.35612 R15 2.62464 0.00188 0.00263 0.00801 0.01064 2.63528 R16 1.86028 0.00105 -0.00344 -0.00360 -0.00704 1.85324 A1 2.09944 -0.00012 0.00010 -0.00036 -0.00126 2.09818 A2 2.10098 -0.00117 0.00066 -0.00366 -0.00285 2.09813 A3 2.08245 0.00131 -0.00081 0.00389 0.00323 2.08568 A4 2.08725 -0.00026 0.00127 0.00165 0.00061 2.08786 A5 2.09940 0.00109 0.00176 0.00776 0.00893 2.10833 A6 2.09299 -0.00073 -0.00417 -0.00689 -0.01159 2.08141 A7 2.09582 0.00081 -0.00282 -0.00178 -0.00579 2.09003 A8 2.10122 -0.00154 0.00087 -0.00410 -0.00291 2.09831 A9 2.08567 0.00077 0.00184 0.00669 0.00884 2.09451 A10 2.09688 -0.00069 0.00270 0.00278 0.00457 2.10145 A11 2.08449 0.00122 -0.00156 0.00153 -0.00023 2.08426 A12 2.10162 -0.00052 -0.00103 -0.00467 -0.00587 2.09575 A13 2.09016 0.00026 -0.00124 -0.00113 -0.00257 2.08759 A14 2.04835 -0.00032 -0.00338 -0.00559 -0.00903 2.03933 A15 2.14457 0.00007 0.00474 0.00698 0.01166 2.15623 A16 2.09400 0.00013 0.00041 0.00167 0.00091 2.09491 A17 2.07768 0.00087 -0.00263 -0.00052 -0.00396 2.07372 A18 2.11149 -0.00100 0.00245 -0.00082 0.00079 2.11228 A19 1.71433 -0.00400 0.02032 0.01985 0.04016 1.75450 A20 2.21797 -0.00276 0.01081 0.00659 0.01723 2.23520 A21 1.94416 0.00234 -0.00828 -0.00312 -0.01157 1.93259 A22 2.12079 0.00045 -0.00263 -0.00261 -0.00542 2.11537 A23 1.92894 0.00030 -0.00338 -0.00546 -0.00884 1.92010 D1 0.05233 -0.00153 0.06186 -0.00523 0.05676 0.10908 D2 3.10347 -0.00028 0.00676 0.02646 0.03298 3.13646 D3 -3.11641 -0.00081 0.04191 -0.01093 0.03110 -3.08531 D4 -0.06526 0.00044 -0.01318 0.02076 0.00733 -0.05793 D5 0.00801 0.00031 -0.01808 -0.03881 -0.05688 -0.04887 D6 -3.13916 0.00053 -0.00562 0.02631 0.02045 -3.11871 D7 -3.10673 -0.00036 0.00167 -0.03305 -0.03132 -3.13804 D8 0.02929 -0.00014 0.01413 0.03206 0.04601 0.07530 D9 -0.08305 0.00186 -0.07143 0.02771 -0.04355 -0.12660 D10 3.09184 0.00071 -0.04824 -0.00083 -0.04899 3.04284 D11 -3.13454 0.00051 -0.01639 -0.00464 -0.02121 3.12744 D12 0.04035 -0.00064 0.00679 -0.03318 -0.02666 0.01370 D13 -2.11093 -0.00484 -0.09507 -0.36282 -0.45799 -2.56892 D14 1.00624 -0.00378 -0.10455 -0.32217 -0.42672 0.57952 D15 0.93992 -0.00355 -0.15048 -0.33057 -0.48104 0.45888 D16 -2.22609 -0.00250 -0.15996 -0.28992 -0.44978 -2.67587 D17 0.05338 -0.00094 0.03711 -0.00570 0.03126 0.08464 D18 -3.10924 -0.00056 0.01488 -0.02529 -0.01065 -3.11989 D19 -3.12122 0.00015 0.01414 0.02238 0.03647 -3.08475 D20 -0.00065 0.00054 -0.00809 0.00280 -0.00544 -0.00609 D21 0.00724 -0.00024 0.00710 -0.03848 -0.03145 -0.02420 D22 3.13359 0.00004 0.01347 -0.02000 -0.00680 3.12679 D23 -3.11312 -0.00065 0.02954 -0.01878 0.01067 -3.10245 D24 0.01323 -0.00037 0.03591 -0.00030 0.03532 0.04855 D25 -0.03799 0.00061 -0.01664 0.06071 0.04404 0.00605 D26 3.10929 0.00039 -0.02924 -0.00568 -0.03501 3.07428 D27 3.11972 0.00032 -0.02322 0.04129 0.01786 3.13757 D28 -0.01619 0.00009 -0.03582 -0.02511 -0.06119 -0.07738 D29 3.04281 0.00005 0.00545 0.00251 0.00792 3.05073 D30 -0.11454 0.00034 0.01191 0.02153 0.03348 -0.08106 D31 -3.13986 0.00040 -0.00460 0.00850 0.00400 -3.13586 D32 -0.02112 0.00134 -0.01345 0.04669 0.03315 0.01202 Item Value Threshold Converged? Maximum Force 0.015775 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.716694 0.001800 NO RMS Displacement 0.181272 0.001200 NO Predicted change in Energy=-5.701495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055303 -1.285531 -0.201109 2 6 0 -0.209735 -0.263363 -1.134372 3 6 0 0.153893 1.064563 -0.834974 4 6 0 0.630903 1.380787 0.434079 5 6 0 0.848655 0.365045 1.388543 6 6 0 0.553247 -0.970375 1.061720 7 16 0 1.503808 0.890584 3.027590 8 6 0 -0.739558 -0.588230 -2.499290 9 8 0 -0.520453 0.009495 -3.571318 10 8 0 -1.572961 -1.705344 -2.452258 11 1 0 -0.172208 -2.315511 -0.442351 12 1 0 0.039090 1.842097 -1.579487 13 1 0 0.889586 2.406320 0.664587 14 1 0 0.769235 -1.775764 1.753989 15 1 0 1.469235 -0.297362 3.702874 16 1 0 -1.909039 -1.911411 -3.350224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409274 0.000000 3 C 2.436072 1.408989 0.000000 4 C 2.800720 2.422797 1.392133 0.000000 5 C 2.425037 2.807168 2.432293 1.410727 0.000000 6 C 1.393560 2.429986 2.810321 2.434733 1.406209 7 S 4.154292 4.646477 4.095356 2.780028 1.841708 8 C 2.529756 1.499750 2.509965 3.789439 4.306553 9 O 3.656077 2.471781 3.009234 4.387400 5.157625 10 O 2.809832 2.382124 3.642802 4.765728 4.990239 11 H 1.082043 2.166013 3.418390 3.882749 3.402898 12 H 3.417930 2.166334 1.082607 2.148837 3.412665 13 H 3.882682 3.401760 2.142485 1.082482 2.166239 14 H 2.138326 3.404170 3.892150 3.424195 2.173228 15 H 4.268111 5.120455 4.917015 3.768820 2.485967 16 H 3.763946 3.242483 4.408921 5.622351 5.936585 6 7 8 9 10 6 C 0.000000 7 S 2.869037 0.000000 8 C 3.807647 6.145403 0.000000 9 O 4.855721 6.958415 1.246807 0.000000 10 O 4.172407 6.799564 1.394530 2.302334 0.000000 11 H 2.144273 5.012840 2.745247 3.913740 2.524705 12 H 3.892342 4.927061 2.712714 2.763858 3.993091 13 H 3.416563 2.873762 4.650974 5.067137 5.717048 14 H 1.083761 3.044842 4.666591 5.762755 4.814910 15 H 2.875356 1.366902 6.590160 7.547642 7.008781 16 H 5.139422 7.757268 1.960251 2.380532 0.980691 11 12 13 14 15 11 H 0.000000 12 H 4.315487 0.000000 13 H 4.964716 2.465271 0.000000 14 H 2.449807 4.973338 4.323321 0.000000 15 H 4.893889 5.875878 4.108172 2.544371 0.000000 16 H 3.411100 4.584707 6.526394 5.765808 7.985242 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.434385 -1.158572 -0.223013 2 6 0 -1.114796 0.055046 0.001101 3 6 0 -0.382394 1.253206 0.116208 4 6 0 1.008426 1.211214 0.159666 5 6 0 1.691560 -0.010941 -0.013003 6 6 0 0.958492 -1.196159 -0.200873 7 16 0 3.531527 0.050229 0.038685 8 6 0 -2.613225 0.111709 -0.026270 9 8 0 -3.340245 1.053106 -0.400091 10 8 0 -3.160990 -1.078593 0.451067 11 1 0 -0.989990 -2.076179 -0.364849 12 1 0 -0.898195 2.201628 0.196732 13 1 0 1.565079 2.133197 0.268540 14 1 0 1.458840 -2.137210 -0.397374 15 1 0 3.827857 -1.282051 -0.036421 16 1 0 -4.140200 -1.032167 0.423709 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7306599 0.5365598 0.4761329 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.2733492294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9549. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.846232580 A.U. after 16 cycles Convg = 0.7583D-08 -V/T = 2.0206 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9549. 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 -0.012564880 0.000264989 -0.001664334 2 6 0.006965894 -0.002844660 -0.017739758 3 6 -0.006101997 -0.001787990 -0.002084310 4 6 0.008880315 0.002409867 0.004893040 5 6 -0.003139268 0.000298707 0.005109727 6 6 0.009180242 -0.000870857 0.004047041 7 16 0.001147423 0.007271795 -0.002243766 8 6 0.001405052 0.000089401 0.005482676 9 8 -0.001523227 0.000789693 0.008084134 10 8 0.002282866 -0.000169692 0.000270327 11 1 -0.001054659 -0.001550516 -0.001892236 12 1 -0.001667605 0.001002885 -0.002261072 13 1 -0.000218796 0.002976522 0.001657380 14 1 -0.000891199 -0.000782036 0.003143515 15 1 -0.001494047 -0.005568230 -0.001611691 16 1 -0.001206112 -0.001529877 -0.003190672 ------------------------------------------------------------------- Cartesian Forces: Max 0.017739758 RMS 0.004735756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011293378 RMS 0.003290771 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.64D-03 DEPred=-5.70D-03 R= 9.89D-01 SS= 1.41D+00 RLast= 9.28D-01 DXNew= 3.6800D+00 2.7842D+00 Trust test= 9.89D-01 RLast= 9.28D-01 DXMaxT set to 2.78D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00239 0.00241 0.00245 0.00252 Eigenvalues --- 0.00277 0.00309 0.00455 0.00629 0.00837 Eigenvalues --- 0.01223 0.01549 0.02875 0.14085 0.15933 Eigenvalues --- 0.15978 0.15985 0.16005 0.17781 0.18238 Eigenvalues --- 0.22017 0.23013 0.23867 0.24489 0.24901 Eigenvalues --- 0.25056 0.26269 0.27229 0.27372 0.27830 Eigenvalues --- 0.28483 0.28515 0.28619 0.29926 0.36067 Eigenvalues --- 0.37207 0.37231 0.37233 0.39306 0.40729 Eigenvalues --- 0.55446 0.80760 RFO step: Lambda=-7.28529671D-03 EMin= 1.03750039D-03 Quartic linear search produced a step of 0.42669. Iteration 1 RMS(Cart)= 0.09002585 RMS(Int)= 0.02744079 Iteration 2 RMS(Cart)= 0.04738653 RMS(Int)= 0.00202334 Iteration 3 RMS(Cart)= 0.00259255 RMS(Int)= 0.00088188 Iteration 4 RMS(Cart)= 0.00000669 RMS(Int)= 0.00088187 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 0.00105 0.00322 0.01869 0.02175 2.68489 R2 2.63345 0.01018 0.00409 0.07699 0.08124 2.71469 R3 2.04476 0.00212 -0.00254 0.00407 0.00153 2.04630 R4 2.66260 0.00290 0.00410 0.02932 0.03310 2.69570 R5 2.83412 -0.00985 -0.00131 -0.04880 -0.05011 2.78401 R6 2.63075 0.00947 0.00339 0.07309 0.07632 2.70707 R7 2.04583 0.00245 -0.00217 0.00604 0.00387 2.04971 R8 2.66589 0.00128 0.00372 0.02115 0.02503 2.69091 R9 2.04559 0.00312 -0.00200 0.00767 0.00566 2.05126 R10 2.65735 0.00349 0.00235 0.02843 0.03110 2.68845 R11 3.48032 -0.00307 -0.00460 -0.02993 -0.03453 3.44579 R12 2.04801 0.00241 -0.00165 0.00642 0.00477 2.05278 R13 2.58307 0.00408 -0.00616 0.00809 0.00192 2.58499 R14 2.35612 -0.00684 0.00230 -0.01059 -0.00829 2.34783 R15 2.63528 0.00063 0.00454 0.01235 0.01689 2.65217 R16 1.85324 0.00365 -0.00300 0.00445 0.00144 1.85468 A1 2.09818 -0.00038 -0.00054 -0.00067 -0.00201 2.09617 A2 2.09813 -0.00145 -0.00122 -0.01331 -0.01551 2.08261 A3 2.08568 0.00189 0.00138 0.01807 0.01843 2.10411 A4 2.08786 -0.00014 0.00026 0.00156 0.00081 2.08867 A5 2.10833 0.00192 0.00381 0.01777 0.02110 2.12943 A6 2.08141 -0.00157 -0.00494 -0.01176 -0.01725 2.06416 A7 2.09003 0.00192 -0.00247 0.01030 0.00742 2.09745 A8 2.09831 -0.00237 -0.00124 -0.02025 -0.02137 2.07694 A9 2.09451 0.00047 0.00377 0.01032 0.01424 2.10874 A10 2.10145 -0.00221 0.00195 -0.00719 -0.00647 2.09498 A11 2.08426 0.00176 -0.00010 0.01429 0.01277 2.09704 A12 2.09575 0.00054 -0.00250 -0.00106 -0.00495 2.09080 A13 2.08759 0.00146 -0.00110 0.00339 0.00272 2.09031 A14 2.03933 0.00000 -0.00385 0.00014 -0.00415 2.03518 A15 2.15623 -0.00146 0.00497 -0.00321 0.00134 2.15756 A16 2.09491 -0.00033 0.00039 0.00310 0.00071 2.09562 A17 2.07372 0.00151 -0.00169 0.01529 0.00983 2.08356 A18 2.11228 -0.00107 0.00034 -0.00721 -0.01050 2.10178 A19 1.75450 -0.01129 0.01714 -0.04655 -0.02941 1.72509 A20 2.23520 -0.00741 0.00735 -0.03683 -0.02985 2.20535 A21 1.93259 0.00653 -0.00494 0.03583 0.03051 1.96310 A22 2.11537 0.00088 -0.00231 0.00136 -0.00134 2.11403 A23 1.92010 0.00117 -0.00377 0.00165 -0.00212 1.91798 D1 0.10908 -0.00299 0.02422 -0.11301 -0.08862 0.02046 D2 3.13646 -0.00104 0.01407 -0.03677 -0.02157 3.11489 D3 -3.08531 -0.00146 0.01327 -0.02228 -0.01004 -3.09535 D4 -0.05793 0.00049 0.00313 0.05396 0.05701 -0.00092 D5 -0.04887 0.00184 -0.02427 0.12152 0.09742 0.04854 D6 -3.11871 0.00020 0.00872 -0.05386 -0.04578 3.11869 D7 -3.13804 0.00043 -0.01336 0.03239 0.01889 -3.11915 D8 0.07530 -0.00121 0.01963 -0.14300 -0.12430 -0.04901 D9 -0.12660 0.00285 -0.01858 0.08259 0.06418 -0.06242 D10 3.04284 0.00183 -0.02090 0.06697 0.04642 3.08927 D11 3.12744 0.00071 -0.00905 0.00560 -0.00286 3.12458 D12 0.01370 -0.00032 -0.01137 -0.01002 -0.02062 -0.00692 D13 -2.56892 -0.00369 -0.19542 -0.12286 -0.31862 -2.88754 D14 0.57952 -0.00401 -0.18208 -0.18378 -0.36581 0.21371 D15 0.45888 -0.00166 -0.20526 -0.04605 -0.25135 0.20753 D16 -2.67587 -0.00198 -0.19192 -0.10696 -0.29853 -2.97441 D17 0.08464 -0.00186 0.01334 -0.06264 -0.04894 0.03570 D18 -3.11989 -0.00033 -0.00454 0.04759 0.04340 -3.07649 D19 -3.08475 -0.00089 0.01556 -0.04755 -0.03143 -3.11617 D20 -0.00609 0.00065 -0.00232 0.06268 0.06091 0.05482 D21 -0.02420 0.00082 -0.01342 0.07122 0.05757 0.03336 D22 3.12679 0.00054 -0.00290 0.03453 0.03101 -3.12539 D23 -3.10245 -0.00077 0.00455 -0.04030 -0.03508 -3.13753 D24 0.04855 -0.00105 0.01507 -0.07699 -0.06164 -0.01309 D25 0.00605 -0.00073 0.01879 -0.10001 -0.08132 -0.07527 D26 3.07428 0.00105 -0.01494 0.08027 0.06425 3.13852 D27 3.13757 -0.00042 0.00762 -0.06071 -0.05283 3.08475 D28 -0.07738 0.00136 -0.02611 0.11957 0.09274 0.01536 D29 3.05073 0.00045 0.00338 0.02797 0.03149 3.08222 D30 -0.08106 0.00014 0.01428 -0.01035 0.00379 -0.07726 D31 -3.13586 0.00053 0.00171 0.07762 0.07973 -3.05614 D32 0.01202 0.00028 0.01414 0.02174 0.03548 0.04750 Item Value Threshold Converged? Maximum Force 0.011293 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.532987 0.001800 NO RMS Displacement 0.133282 0.001200 NO Predicted change in Energy=-6.135107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044185 -1.291209 -0.174912 2 6 0 -0.245267 -0.270562 -1.142626 3 6 0 0.168807 1.064404 -0.857460 4 6 0 0.714112 1.390424 0.426466 5 6 0 0.884799 0.372622 1.407606 6 6 0 0.550229 -0.974080 1.093857 7 16 0 1.562153 0.895759 3.017710 8 6 0 -0.820353 -0.554414 -2.468944 9 8 0 -0.802498 0.199668 -3.456185 10 8 0 -1.379838 -1.839147 -2.547404 11 1 0 -0.321006 -2.310469 -0.413766 12 1 0 0.055058 1.824988 -1.622348 13 1 0 0.972812 2.417488 0.664115 14 1 0 0.678880 -1.759410 1.833265 15 1 0 1.495712 -0.303023 3.673234 16 1 0 -1.680414 -2.017039 -3.464608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420783 0.000000 3 C 2.461737 1.426503 0.000000 4 C 2.850934 2.478171 1.432520 0.000000 5 C 2.477036 2.862589 2.474213 1.423970 0.000000 6 C 1.436550 2.475804 2.847549 2.462346 1.422667 7 S 4.189987 4.683531 4.121504 2.770995 1.823435 8 C 2.531380 1.473233 2.489154 3.810561 4.335272 9 O 3.683002 2.425733 2.905955 4.335088 5.151053 10 O 2.777215 2.391885 3.699300 4.864017 5.065827 11 H 1.082853 2.167531 3.438974 3.933709 3.459818 12 H 3.437384 2.170636 1.084657 2.195641 3.460992 13 H 3.936075 3.460295 2.189167 1.085478 2.177614 14 H 2.185134 3.453497 3.933713 3.449895 2.183838 15 H 4.260988 5.120992 4.915050 3.744350 2.441880 16 H 3.745153 3.240591 4.439834 5.699563 6.002438 6 7 8 9 10 6 C 0.000000 7 S 2.867316 0.000000 8 C 3.840334 6.154893 0.000000 9 O 4.889830 6.927297 1.242418 0.000000 10 O 4.210972 6.863346 1.403467 2.305639 0.000000 11 H 2.194975 5.059765 2.748969 3.973529 2.428102 12 H 3.931635 4.966382 2.672942 2.596155 4.042343 13 H 3.444704 2.863982 4.675863 5.004730 5.828186 14 H 1.086286 3.038586 4.712612 5.831874 4.840964 15 H 2.827974 1.367919 6.569148 7.507535 7.023161 16 H 5.181036 7.811471 1.967314 2.384240 0.981455 11 12 13 14 15 11 H 0.000000 12 H 4.324823 0.000000 13 H 5.018901 2.534017 0.000000 14 H 2.520434 5.017801 4.347388 0.000000 15 H 4.902436 5.886179 4.090158 2.484706 0.000000 16 H 3.352868 4.600756 6.614453 5.805178 7.998401 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.455970 1.197419 -0.091643 2 6 0 1.142403 -0.042889 0.003587 3 6 0 0.399757 -1.260440 0.034521 4 6 0 -1.032388 -1.230205 0.047132 5 6 0 -1.719530 0.015445 -0.015186 6 6 0 -0.979773 1.225126 -0.131004 7 16 0 -3.541023 -0.053355 0.033267 8 6 0 2.613452 -0.122455 0.013675 9 8 0 3.296935 -1.145400 -0.159640 10 8 0 3.217363 1.131120 0.196865 11 1 0 1.026332 2.115473 -0.158254 12 1 0 0.935958 -2.203005 0.057802 13 1 0 -1.596503 -2.153724 0.131683 14 1 0 -1.493134 2.181081 -0.182263 15 1 0 -3.802146 1.289409 0.034876 16 1 0 4.192122 1.046691 0.119596 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6804338 0.5361025 0.4692478 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 447.9576924743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9541. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.847930162 A.U. after 17 cycles Convg = 0.5305D-08 -V/T = 2.0213 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1863 LenP2D= 9541. 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 0.011051390 0.014176837 0.017297660 2 6 0.008781158 0.006211188 0.011730885 3 6 0.006174388 -0.005128803 0.023688372 4 6 -0.010390126 -0.012959289 -0.017028546 5 6 -0.004213887 -0.005816037 -0.015551299 6 6 -0.013605630 0.005151155 -0.018393980 7 16 0.002505281 0.005111052 0.002796010 8 6 0.001037062 -0.009905149 -0.002857102 9 8 -0.002467571 0.002584803 -0.000894844 10 8 0.003203414 0.004638187 0.001462500 11 1 -0.001200564 -0.001311653 0.001118529 12 1 -0.000721855 0.001490998 0.000195790 13 1 0.001013842 0.000954460 -0.001527677 14 1 0.001287910 -0.001212563 -0.000590547 15 1 -0.000752897 -0.003987301 0.000255766 16 1 -0.001701915 0.000002114 -0.001701516 ------------------------------------------------------------------- Cartesian Forces: Max 0.023688372 RMS 0.008091655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028578265 RMS 0.005581061 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.70D-03 DEPred=-6.14D-03 R= 2.77D-01 Trust test= 2.77D-01 RLast= 7.12D-01 DXMaxT set to 2.78D+00 ITU= 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00237 0.00239 0.00240 0.00241 Eigenvalues --- 0.00277 0.00308 0.00456 0.00630 0.00849 Eigenvalues --- 0.01283 0.01623 0.02859 0.15850 0.15933 Eigenvalues --- 0.15996 0.16002 0.16013 0.16959 0.22026 Eigenvalues --- 0.22935 0.23685 0.24184 0.24267 0.24942 Eigenvalues --- 0.25121 0.26552 0.27388 0.27857 0.28294 Eigenvalues --- 0.28509 0.28538 0.28679 0.33203 0.36981 Eigenvalues --- 0.37229 0.37232 0.37239 0.40618 0.45486 Eigenvalues --- 0.55116 0.80289 RFO step: Lambda=-4.33598307D-03 EMin= 1.30414594D-03 Quartic linear search produced a step of -0.38069. Iteration 1 RMS(Cart)= 0.06793728 RMS(Int)= 0.00594605 Iteration 2 RMS(Cart)= 0.00631484 RMS(Int)= 0.00028877 Iteration 3 RMS(Cart)= 0.00008506 RMS(Int)= 0.00027826 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68489 -0.00914 -0.00828 -0.00811 -0.01638 2.66851 R2 2.71469 -0.02858 -0.03093 -0.03868 -0.06965 2.64503 R3 2.04630 0.00129 -0.00058 0.00312 0.00254 2.04883 R4 2.69570 -0.01108 -0.01260 -0.01004 -0.02259 2.67311 R5 2.78401 0.00408 0.01908 -0.00544 0.01363 2.79764 R6 2.70707 -0.02846 -0.02905 -0.03959 -0.06861 2.63846 R7 2.04971 0.00098 -0.00148 0.00374 0.00227 2.05197 R8 2.69091 -0.00918 -0.00953 -0.00903 -0.01857 2.67234 R9 2.05126 0.00081 -0.00216 0.00385 0.00170 2.05295 R10 2.68845 -0.01138 -0.01184 -0.01164 -0.02353 2.66492 R11 3.44579 0.00367 0.01315 0.00630 0.01944 3.46524 R12 2.05278 0.00063 -0.00182 0.00328 0.00147 2.05425 R13 2.58499 0.00365 -0.00073 0.01323 0.01250 2.59749 R14 2.34783 0.00224 0.00316 0.00025 0.00340 2.35123 R15 2.65217 -0.00483 -0.00643 -0.00398 -0.01041 2.64176 R16 1.85468 0.00211 -0.00055 0.00375 0.00320 1.85788 A1 2.09617 -0.00009 0.00076 -0.00096 0.00002 2.09619 A2 2.08261 0.00110 0.00591 -0.00087 0.00537 2.08798 A3 2.10411 -0.00099 -0.00701 0.00155 -0.00512 2.09898 A4 2.08867 0.00048 -0.00031 0.00104 0.00095 2.08962 A5 2.12943 -0.00083 -0.00803 0.00500 -0.00283 2.12660 A6 2.06416 0.00038 0.00657 -0.00568 0.00110 2.06526 A7 2.09745 0.00003 -0.00283 0.00341 0.00048 2.09793 A8 2.07694 0.00087 0.00813 -0.00333 0.00463 2.08158 A9 2.10874 -0.00089 -0.00542 0.00028 -0.00530 2.10344 A10 2.09498 -0.00097 0.00246 -0.00504 -0.00225 2.09272 A11 2.09704 -0.00090 -0.00486 -0.00086 -0.00537 2.09166 A12 2.09080 0.00189 0.00189 0.00577 0.00800 2.09880 A13 2.09031 0.00143 -0.00103 0.00570 0.00443 2.09474 A14 2.03518 0.00132 0.00158 0.00121 0.00270 2.03788 A15 2.15756 -0.00275 -0.00051 -0.00653 -0.00712 2.15045 A16 2.09562 -0.00074 -0.00027 -0.00134 -0.00137 2.09425 A17 2.08356 -0.00027 -0.00374 0.00124 -0.00205 2.08150 A18 2.10178 0.00112 0.00400 0.00121 0.00566 2.10744 A19 1.72509 -0.00460 0.01120 -0.03298 -0.02178 1.70331 A20 2.20535 -0.00062 0.01136 -0.00866 0.00170 2.20705 A21 1.96310 0.00116 -0.01161 0.01146 -0.00116 1.96194 A22 2.11403 -0.00044 0.00051 -0.00034 -0.00083 2.11320 A23 1.91798 0.00011 0.00081 0.00264 0.00345 1.92143 D1 0.02046 -0.00064 0.03374 -0.01867 0.01512 0.03558 D2 3.11489 0.00025 0.00821 -0.00962 -0.00172 3.11318 D3 -3.09535 -0.00118 0.00382 -0.00637 -0.00210 -3.09745 D4 -0.00092 -0.00029 -0.02170 0.00268 -0.01893 -0.01985 D5 0.04854 -0.00107 -0.03709 -0.01309 -0.05008 -0.00153 D6 3.11869 0.00077 0.01743 0.00483 0.02254 3.14123 D7 -3.11915 -0.00049 -0.00719 -0.02558 -0.03259 3.13144 D8 -0.04901 0.00135 0.04732 -0.00766 0.04002 -0.00899 D9 -0.06242 0.00147 -0.02443 0.04709 0.02275 -0.03968 D10 3.08927 0.00080 -0.01767 0.00703 -0.01071 3.07856 D11 3.12458 0.00065 0.00109 0.03809 0.03910 -3.11951 D12 -0.00692 -0.00002 0.00785 -0.00197 0.00564 -0.00128 D13 -2.88754 -0.00306 0.12130 -0.33498 -0.21358 -3.10112 D14 0.21371 -0.00026 0.13926 -0.26476 -0.12549 0.08822 D15 0.20753 -0.00218 0.09569 -0.32588 -0.23019 -0.02266 D16 -2.97441 0.00062 0.11365 -0.25565 -0.14210 -3.11651 D17 0.03570 -0.00091 0.01863 -0.04468 -0.02607 0.00964 D18 -3.07649 -0.00154 -0.01652 -0.03950 -0.05594 -3.13243 D19 -3.11617 -0.00022 0.01196 -0.00390 0.00787 -3.10830 D20 0.05482 -0.00085 -0.02319 0.00129 -0.02200 0.03282 D21 0.03336 -0.00073 -0.02192 0.01304 -0.00878 0.02458 D22 -3.12539 -0.00049 -0.01180 0.03646 0.02499 -3.10040 D23 -3.13753 -0.00016 0.01335 0.00777 0.02099 -3.11653 D24 -0.01309 0.00009 0.02347 0.03118 0.05476 0.04167 D25 -0.07527 0.00159 0.03096 0.01545 0.04662 -0.02865 D26 3.13852 -0.00021 -0.02446 -0.00266 -0.02677 3.11176 D27 3.08475 0.00128 0.02011 -0.00979 0.01046 3.09521 D28 0.01536 -0.00052 -0.03530 -0.02789 -0.06292 -0.04757 D29 3.08222 0.00000 -0.01199 0.00868 -0.00330 3.07891 D30 -0.07726 0.00030 -0.00144 0.03323 0.03178 -0.04549 D31 -3.05614 -0.00232 -0.03035 -0.06705 -0.09746 3.12959 D32 0.04750 0.00031 -0.01351 -0.00122 -0.01467 0.03284 Item Value Threshold Converged? Maximum Force 0.028578 0.000450 NO RMS Force 0.005581 0.000300 NO Maximum Displacement 0.340363 0.001800 NO RMS Displacement 0.071159 0.001200 NO Predicted change in Energy=-4.029507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064232 -1.271007 -0.148807 2 6 0 -0.254381 -0.258808 -1.114912 3 6 0 0.169040 1.062423 -0.839203 4 6 0 0.729406 1.376117 0.400556 5 6 0 0.884911 0.367489 1.379478 6 6 0 0.501847 -0.959061 1.092717 7 16 0 1.568299 0.887648 2.999651 8 6 0 -0.816538 -0.551645 -2.452803 9 8 0 -0.982610 0.262142 -3.379222 10 8 0 -1.223438 -1.882997 -2.580182 11 1 0 -0.351664 -2.291098 -0.377454 12 1 0 0.073271 1.822106 -1.609134 13 1 0 1.044759 2.394573 0.609159 14 1 0 0.641677 -1.748865 1.826449 15 1 0 1.468884 -0.326208 3.636844 16 1 0 -1.600231 -2.036809 -3.475138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412113 0.000000 3 C 2.444578 1.414551 0.000000 4 C 2.817611 2.436691 1.396215 0.000000 5 C 2.433351 2.812866 2.432684 1.414143 0.000000 6 C 1.399692 2.436362 2.815932 2.446207 1.410214 7 S 4.151835 4.643937 4.089654 2.774461 1.833724 8 C 2.528209 1.480448 2.486018 3.774635 4.292565 9 O 3.691821 2.434914 2.901456 4.296355 5.113116 10 O 2.762222 2.392504 3.693982 4.829102 5.018837 11 H 1.084196 2.164142 3.424975 3.901600 3.418189 12 H 3.423276 2.163751 1.085857 2.160619 3.421473 13 H 3.903954 3.420617 2.153894 1.086377 2.174400 14 H 2.151346 3.416839 3.902873 3.436041 2.176671 15 H 4.192165 5.055034 4.863423 3.730723 2.432682 16 H 3.743024 3.247040 4.436633 5.665358 5.960191 6 7 8 9 10 6 C 0.000000 7 S 2.860778 0.000000 8 C 3.804581 6.122766 0.000000 9 O 4.867565 6.898435 1.244220 0.000000 10 O 4.161784 6.826771 1.397959 2.301757 0.000000 11 H 2.159677 5.019514 2.747522 3.990957 2.403860 12 H 3.901098 4.934493 2.671748 2.584876 4.043783 13 H 3.431537 2.873912 4.638991 4.956276 5.797777 14 H 1.087062 3.030879 4.676721 5.812182 4.786965 15 H 2.794324 1.374534 6.508285 7.455277 6.951518 16 H 5.142526 7.779134 1.965974 2.382400 0.983147 11 12 13 14 15 11 H 0.000000 12 H 4.314633 0.000000 13 H 4.987877 2.488439 0.000000 14 H 2.477485 4.987800 4.337320 0.000000 15 H 4.825949 5.838088 4.092604 2.446580 0.000000 16 H 3.349512 4.601501 6.581383 5.763323 7.932586 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.435989 1.191135 -0.032132 2 6 0 1.119524 -0.043706 0.012703 3 6 0 0.385438 -1.252755 -0.003763 4 6 0 -1.010481 -1.226799 -0.016222 5 6 0 -1.692550 0.011958 -0.024183 6 6 0 -0.963322 1.218726 -0.049553 7 16 0 -3.524380 -0.053738 0.027051 8 6 0 2.597961 -0.119165 -0.003265 9 8 0 3.285287 -1.156299 -0.007615 10 8 0 3.196631 1.143078 0.047988 11 1 0 1.001134 2.115938 -0.061010 12 1 0 0.919615 -2.197804 -0.028703 13 1 0 -1.568506 -2.158897 -0.020209 14 1 0 -1.475495 2.176960 -0.083782 15 1 0 -3.752986 1.300204 0.089685 16 1 0 4.175625 1.052814 0.046706 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7134622 0.5437042 0.4743877 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.8365251904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851089502 A.U. after 14 cycles Convg = 0.8983D-08 -V/T = 2.0207 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 -0.001363390 0.000846013 -0.001859422 2 6 0.005652881 -0.000305681 -0.004284432 3 6 -0.000179422 -0.001900845 -0.002049654 4 6 0.001013849 0.000142694 0.002845676 5 6 -0.001647882 0.001617422 -0.000186548 6 6 0.000708164 0.000392016 0.002691294 7 16 0.001345240 0.000173024 0.000513303 8 6 -0.007215130 -0.002355513 0.003231761 9 8 0.002303924 0.000208625 -0.000425751 10 8 0.002294385 0.001344247 -0.000848959 11 1 -0.000901972 0.000075221 -0.000273098 12 1 -0.001773781 0.000032838 0.000057611 13 1 -0.000057936 0.000121415 0.000414153 14 1 -0.000036843 0.000336947 0.000543920 15 1 0.000078288 -0.000800710 -0.000031451 16 1 -0.000220375 0.000072289 -0.000338403 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215130 RMS 0.001912863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003796237 RMS 0.001030354 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.16D-03 DEPred=-4.03D-03 R= 7.84D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 4.6824D+00 1.2803D+00 Trust test= 7.84D-01 RLast= 4.27D-01 DXMaxT set to 2.78D+00 ITU= 1 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.00238 0.00238 0.00243 Eigenvalues --- 0.00287 0.00314 0.00417 0.00629 0.01010 Eigenvalues --- 0.01287 0.01653 0.02885 0.15932 0.15978 Eigenvalues --- 0.15996 0.16005 0.16043 0.16836 0.22030 Eigenvalues --- 0.22828 0.23442 0.23800 0.24505 0.24941 Eigenvalues --- 0.25115 0.26153 0.27382 0.27840 0.28208 Eigenvalues --- 0.28513 0.28537 0.28679 0.33863 0.37023 Eigenvalues --- 0.37223 0.37232 0.37247 0.39614 0.43134 Eigenvalues --- 0.55081 0.80269 RFO step: Lambda=-2.58733532D-03 EMin= 1.56149018D-03 Quartic linear search produced a step of -0.10051. Iteration 1 RMS(Cart)= 0.07689989 RMS(Int)= 0.00589463 Iteration 2 RMS(Cart)= 0.00868743 RMS(Int)= 0.00234965 Iteration 3 RMS(Cart)= 0.00009274 RMS(Int)= 0.00234893 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00234893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00059 0.00165 -0.00250 -0.00020 2.66831 R2 2.64503 0.00324 0.00700 -0.02494 -0.01800 2.62704 R3 2.04883 0.00023 -0.00026 -0.00091 -0.00116 2.04767 R4 2.67311 -0.00051 0.00227 -0.00663 -0.00364 2.66947 R5 2.79764 -0.00024 -0.00137 0.01315 0.01178 2.80942 R6 2.63846 0.00380 0.00690 -0.02212 -0.01517 2.62329 R7 2.05197 0.00014 -0.00023 -0.00138 -0.00161 2.05036 R8 2.67234 -0.00058 0.00187 -0.00557 -0.00436 2.66798 R9 2.05295 0.00018 -0.00017 -0.00150 -0.00167 2.05129 R10 2.66492 -0.00012 0.00237 -0.00734 -0.00569 2.65923 R11 3.46524 0.00078 -0.00195 0.01302 0.01107 3.47630 R12 2.05425 0.00012 -0.00015 -0.00135 -0.00150 2.05275 R13 2.59749 0.00068 -0.00126 0.00053 -0.00072 2.59677 R14 2.35123 0.00014 -0.00034 0.00385 0.00351 2.35474 R15 2.64176 -0.00184 0.00105 -0.00798 -0.00693 2.63483 R16 1.85788 0.00038 -0.00032 -0.00091 -0.00123 1.85665 A1 2.09619 0.00060 0.00000 0.00204 0.00215 2.09834 A2 2.08798 -0.00086 -0.00054 -0.00035 -0.00273 2.08526 A3 2.09898 0.00026 0.00052 -0.00100 -0.00231 2.09667 A4 2.08962 -0.00093 -0.00010 -0.00066 -0.00159 2.08803 A5 2.12660 0.00046 0.00028 0.00322 -0.00047 2.12612 A6 2.06526 0.00054 -0.00011 0.00513 0.00102 2.06628 A7 2.09793 0.00073 -0.00005 -0.00059 -0.00134 2.09659 A8 2.08158 -0.00104 -0.00047 0.00012 -0.00325 2.07833 A9 2.10344 0.00032 0.00053 0.00291 0.00051 2.10395 A10 2.09272 -0.00011 0.00023 0.00155 0.00126 2.09398 A11 2.09166 0.00039 0.00054 -0.00199 -0.00208 2.08958 A12 2.09880 -0.00028 -0.00080 0.00041 -0.00101 2.09779 A13 2.09474 -0.00044 -0.00045 0.00143 -0.00008 2.09466 A14 2.03788 0.00175 -0.00027 0.00575 0.00549 2.04336 A15 2.15045 -0.00130 0.00072 -0.00649 -0.00575 2.14469 A16 2.09425 0.00018 0.00014 -0.00035 -0.00205 2.09220 A17 2.08150 0.00048 0.00021 -0.00004 -0.00152 2.07998 A18 2.10744 -0.00066 -0.00057 0.00027 -0.00201 2.10543 A19 1.70331 -0.00083 0.00219 0.00517 0.00736 1.71067 A20 2.20705 -0.00194 -0.00017 0.00438 -0.00610 2.20095 A21 1.96194 0.00212 0.00012 0.00613 -0.00400 1.95794 A22 2.11320 -0.00005 0.00008 0.00028 -0.00999 2.10321 A23 1.92143 -0.00020 -0.00035 -0.00218 -0.00252 1.91890 D1 0.03558 -0.00069 -0.00152 -0.01641 -0.01789 0.01769 D2 3.11318 0.00066 0.00017 0.12716 0.12713 -3.04288 D3 -3.09745 -0.00092 0.00021 -0.10864 -0.10833 3.07740 D4 -0.01985 0.00042 0.00190 0.03492 0.03668 0.01683 D5 -0.00153 0.00012 0.00503 -0.06094 -0.05593 -0.05746 D6 3.14123 0.00022 -0.00227 0.05777 0.05542 -3.08654 D7 3.13144 0.00035 0.00328 0.03189 0.03511 -3.11663 D8 -0.00899 0.00046 -0.00402 0.15060 0.14646 0.13747 D9 -0.03968 0.00069 -0.00229 0.03982 0.03755 -0.00213 D10 3.07856 0.00134 0.00108 0.15918 0.16000 -3.04462 D11 -3.11951 -0.00061 -0.00393 -0.09866 -0.10246 3.06121 D12 -0.00128 0.00004 -0.00057 0.02070 0.01999 0.01872 D13 -3.10112 0.00076 0.02147 -0.00477 0.01607 -3.08505 D14 0.08822 -0.00230 0.01261 -0.26494 -0.25178 -0.16357 D15 -0.02266 0.00204 0.02314 0.13667 0.15926 0.13659 D16 -3.11651 -0.00102 0.01428 -0.12351 -0.10860 3.05808 D17 0.00964 -0.00012 0.00262 0.01434 0.01687 0.02650 D18 -3.13243 -0.00013 0.00562 -0.05304 -0.04750 3.10325 D19 -3.10830 -0.00076 -0.00079 -0.10649 -0.10735 3.06753 D20 0.03282 -0.00078 0.00221 -0.17387 -0.17172 -0.13891 D21 0.02458 -0.00043 0.00088 -0.09181 -0.09092 -0.06634 D22 -3.10040 -0.00091 -0.00251 -0.13680 -0.13949 3.04329 D23 -3.11653 -0.00042 -0.00211 -0.02415 -0.02625 3.14040 D24 0.04167 -0.00089 -0.00550 -0.06913 -0.07482 -0.03315 D25 -0.02865 0.00043 -0.00469 0.11520 0.11044 0.08179 D26 3.11176 0.00033 0.00269 -0.00530 -0.00255 3.10920 D27 3.09521 0.00097 -0.00105 0.16334 0.16206 -3.02592 D28 -0.04757 0.00087 0.00632 0.04283 0.04906 0.00149 D29 3.07891 0.00060 0.00033 0.05822 0.05854 3.13745 D30 -0.04549 0.00010 -0.00319 0.01157 0.00839 -0.03709 D31 3.12959 0.00132 0.00980 0.07902 0.08795 -3.06564 D32 0.03284 -0.00149 0.00147 -0.16542 -0.16309 -0.13025 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.273969 0.001800 NO RMS Displacement 0.080740 0.001200 NO Predicted change in Energy=-1.774432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097192 -1.258857 -0.129120 2 6 0 -0.223665 -0.264019 -1.123136 3 6 0 0.180124 1.060060 -0.841571 4 6 0 0.695904 1.380642 0.406733 5 6 0 0.847414 0.375652 1.386690 6 6 0 0.402081 -0.933700 1.126892 7 16 0 1.684081 0.853516 2.953755 8 6 0 -0.866244 -0.543355 -2.434351 9 8 0 -0.969548 0.254192 -3.386168 10 8 0 -1.114642 -1.902740 -2.619880 11 1 0 -0.462698 -2.259598 -0.326782 12 1 0 -0.004395 1.835477 -1.577722 13 1 0 1.037379 2.391877 0.604468 14 1 0 0.540663 -1.721505 1.861832 15 1 0 1.613862 -0.363819 3.587362 16 1 0 -1.474123 -2.057823 -3.521002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412008 0.000000 3 C 2.441693 1.412625 0.000000 4 C 2.807685 2.427141 1.388187 0.000000 5 C 2.421070 2.802787 2.424631 1.411834 0.000000 6 C 1.390167 2.429538 2.810549 2.441545 1.407203 7 S 4.139948 4.637824 4.087669 2.782387 1.839581 8 C 2.533274 1.486682 2.490537 3.770123 4.287371 9 O 3.695766 2.438483 2.906226 4.292868 5.108452 10 O 2.766527 2.391546 3.690120 4.818616 5.009325 11 H 1.083581 2.161863 3.420286 3.889955 3.405426 12 H 3.417889 2.159308 1.085006 2.152987 3.412390 13 H 3.892718 3.410077 2.144679 1.085495 2.170972 14 H 2.141213 3.408592 3.895572 3.429976 2.172079 15 H 4.188202 5.057198 4.868108 3.741951 2.444835 16 H 3.746886 3.245173 4.431375 5.653244 5.949519 6 7 8 9 10 6 C 0.000000 7 S 2.859212 0.000000 8 C 3.800456 6.122670 0.000000 9 O 4.864171 6.898954 1.246077 0.000000 10 O 4.156655 6.818739 1.394292 2.293601 0.000000 11 H 2.149190 5.006202 2.747760 3.991977 2.410534 12 H 3.892108 4.934520 2.671224 2.588911 4.036460 13 H 3.425783 2.881654 4.633981 4.952033 5.785442 14 H 1.086269 3.021661 4.671683 5.807377 4.781069 15 H 2.801266 1.374151 6.514920 7.462310 6.952903 16 H 5.136800 7.769982 1.960597 2.370272 0.982497 11 12 13 14 15 11 H 0.000000 12 H 4.306337 0.000000 13 H 4.975306 2.481295 0.000000 14 H 2.467045 4.977926 4.329850 0.000000 15 H 4.819399 5.842410 4.101689 2.443875 0.000000 16 H 3.356596 4.592845 6.567113 5.757376 7.933105 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.426352 -1.188389 0.025415 2 6 0 -1.115098 0.043857 -0.005650 3 6 0 -0.384518 1.252852 0.004026 4 6 0 1.002803 1.228255 0.046421 5 6 0 1.686725 -0.006867 0.047553 6 6 0 0.962259 -1.212623 0.086545 7 16 0 3.522448 0.052401 -0.055714 8 6 0 -2.598934 0.114134 0.053618 9 8 0 -3.288741 1.148894 -0.024774 10 8 0 -3.190823 -1.142155 -0.070707 11 1 0 -0.989355 -2.112708 0.078428 12 1 0 -0.921722 2.193092 0.071838 13 1 0 1.558759 2.160122 0.017512 14 1 0 1.476964 -2.168770 0.057539 15 1 0 3.760094 -1.300589 -0.020566 16 1 0 -4.168708 -1.050793 -0.097041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7228574 0.5443288 0.4752503 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 451.3453770520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.847332687 A.U. after 17 cycles Convg = 0.3681D-08 -V/T = 2.0206 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. 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 -0.011836001 -0.000097369 -0.007216277 2 6 -0.012968845 0.002085346 -0.000678949 3 6 -0.012080916 -0.001317611 -0.005026126 4 6 0.010610816 0.002151907 0.006666979 5 6 0.002040119 0.002089969 0.003474254 6 6 0.013439526 -0.002156986 0.005325578 7 16 -0.001796414 0.001845769 -0.000329067 8 6 0.029363362 -0.006640629 -0.008270649 9 8 -0.009520891 0.003415175 0.004958696 10 8 -0.008212595 0.000309698 0.003495884 11 1 0.002113540 -0.001297031 -0.001839281 12 1 0.003569957 -0.000449749 -0.002571500 13 1 -0.001281892 0.001140755 0.001372857 14 1 -0.002514670 0.000480393 0.002093591 15 1 -0.000707262 -0.001114073 -0.000384644 16 1 -0.000217834 -0.000445564 -0.001071347 ------------------------------------------------------------------- Cartesian Forces: Max 0.029363362 RMS 0.006724152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012474808 RMS 0.003264864 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 3.76D-03 DEPred=-1.77D-03 R=-2.12D+00 Trust test=-2.12D+00 RLast= 5.96D-01 DXMaxT set to 1.39D+00 ITU= -1 1 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79137. Iteration 1 RMS(Cart)= 0.06392834 RMS(Int)= 0.00226379 Iteration 2 RMS(Cart)= 0.00365571 RMS(Int)= 0.00038995 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00038994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66831 0.00003 0.00016 0.00000 0.00005 2.66836 R2 2.62704 0.01247 0.01424 0.00000 0.01425 2.64129 R3 2.04767 0.00082 0.00092 0.00000 0.00092 2.04859 R4 2.66947 0.00151 0.00288 0.00000 0.00276 2.67224 R5 2.80942 -0.00352 -0.00932 0.00000 -0.00932 2.80010 R6 2.62329 0.01220 0.01201 0.00000 0.01200 2.63529 R7 2.05036 0.00082 0.00127 0.00000 0.00127 2.05164 R8 2.66798 0.00099 0.00345 0.00000 0.00356 2.67154 R9 2.05129 0.00091 0.00132 0.00000 0.00132 2.05261 R10 2.65923 0.00325 0.00450 0.00000 0.00462 2.66385 R11 3.47630 -0.00156 -0.00876 0.00000 -0.00876 3.46755 R12 2.05275 0.00075 0.00119 0.00000 0.00119 2.05394 R13 2.59677 0.00084 0.00057 0.00000 0.00057 2.59734 R14 2.35474 -0.00081 -0.00278 0.00000 -0.00278 2.35197 R15 2.63483 0.00132 0.00548 0.00000 0.00548 2.64031 R16 1.85665 0.00113 0.00097 0.00000 0.00097 1.85762 A1 2.09834 0.00013 -0.00170 0.00000 -0.00172 2.09662 A2 2.08526 -0.00087 0.00216 0.00000 0.00246 2.08772 A3 2.09667 0.00092 0.00183 0.00000 0.00213 2.09881 A4 2.08803 -0.00052 0.00126 0.00000 0.00140 2.08942 A5 2.12612 0.00027 0.00038 0.00000 0.00103 2.12716 A6 2.06628 0.00036 -0.00081 0.00000 -0.00015 2.06613 A7 2.09659 0.00127 0.00106 0.00000 0.00118 2.09777 A8 2.07833 -0.00118 0.00257 0.00000 0.00305 2.08138 A9 2.10395 0.00016 -0.00041 0.00000 0.00008 2.10403 A10 2.09398 -0.00054 -0.00100 0.00000 -0.00091 2.09307 A11 2.08958 0.00101 0.00165 0.00000 0.00175 2.09133 A12 2.09779 -0.00038 0.00080 0.00000 0.00090 2.09870 A13 2.09466 -0.00057 0.00006 0.00000 0.00024 2.09490 A14 2.04336 0.00049 -0.00434 0.00000 -0.00434 2.03902 A15 2.14469 0.00011 0.00455 0.00000 0.00455 2.14925 A16 2.09220 0.00036 0.00162 0.00000 0.00194 2.09413 A17 2.07998 0.00076 0.00120 0.00000 0.00149 2.08148 A18 2.10543 -0.00083 0.00159 0.00000 0.00188 2.10731 A19 1.71067 -0.00277 -0.00583 0.00000 -0.00583 1.70485 A20 2.20095 -0.00169 0.00483 0.00000 0.00655 2.20750 A21 1.95794 0.00305 0.00316 0.00000 0.00488 1.96282 A22 2.10321 0.00144 0.00791 0.00000 0.00963 2.11283 A23 1.91890 0.00046 0.00200 0.00000 0.00200 1.92090 D1 0.01769 -0.00126 0.01416 0.00000 0.01415 0.03184 D2 -3.04288 -0.00292 -0.10061 0.00000 -0.10059 3.13971 D3 3.07740 0.00129 0.08573 0.00000 0.08572 -3.12006 D4 0.01683 -0.00037 -0.02903 0.00000 -0.02902 -0.01219 D5 -0.05746 0.00183 0.04426 0.00000 0.04426 -0.01320 D6 -3.08654 -0.00104 -0.04386 0.00000 -0.04385 -3.13039 D7 -3.11663 -0.00065 -0.02779 0.00000 -0.02779 3.13877 D8 0.13747 -0.00352 -0.11590 0.00000 -0.11590 0.02158 D9 -0.00213 0.00079 -0.02972 0.00000 -0.02972 -0.03184 D10 -3.04462 -0.00202 -0.12662 0.00000 -0.12660 3.11197 D11 3.06121 0.00239 0.08108 0.00000 0.08108 -3.14089 D12 0.01872 -0.00042 -0.01582 0.00000 -0.01580 0.00292 D13 -3.08505 -0.00662 -0.01272 0.00000 -0.01272 -3.09777 D14 -0.16357 0.00806 0.19925 0.00000 0.19928 0.03571 D15 0.13659 -0.00822 -0.12603 0.00000 -0.12606 0.01054 D16 3.05808 0.00646 0.08594 0.00000 0.08594 -3.13917 D17 0.02650 -0.00096 -0.01335 0.00000 -0.01334 0.01317 D18 3.10325 0.00065 0.03759 0.00000 0.03760 3.14085 D19 3.06753 0.00183 0.08496 0.00000 0.08498 -3.13067 D20 -0.13891 0.00343 0.13590 0.00000 0.13592 -0.00299 D21 -0.06634 0.00158 0.07195 0.00000 0.07196 0.00562 D22 3.04329 0.00243 0.11039 0.00000 0.11042 -3.12947 D23 3.14040 -0.00008 0.02077 0.00000 0.02078 -3.12201 D24 -0.03315 0.00077 0.05921 0.00000 0.05924 0.02609 D25 0.08179 -0.00202 -0.08740 0.00000 -0.08740 -0.00561 D26 3.10920 0.00100 0.00202 0.00000 0.00201 3.11121 D27 -3.02592 -0.00293 -0.12825 0.00000 -0.12821 3.12905 D28 0.00149 0.00009 -0.03882 0.00000 -0.03881 -0.03731 D29 3.13745 -0.00068 -0.04632 0.00000 -0.04632 3.09113 D30 -0.03709 0.00019 -0.00664 0.00000 -0.00664 -0.04374 D31 -3.06564 -0.00645 -0.06960 0.00000 -0.06956 -3.13520 D32 -0.13025 0.00684 0.12906 0.00000 0.12902 -0.00123 Item Value Threshold Converged? Maximum Force 0.012475 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.215278 0.001800 NO RMS Displacement 0.063926 0.001200 NO Predicted change in Energy=-3.027332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071205 -1.268382 -0.145076 2 6 0 -0.247974 -0.259396 -1.116949 3 6 0 0.171509 1.062241 -0.839547 4 6 0 0.722563 1.377103 0.402198 5 6 0 0.877155 0.369029 1.381223 6 6 0 0.480940 -0.954222 1.099927 7 16 0 1.593047 0.881125 2.991280 8 6 0 -0.827054 -0.549450 -2.449658 9 8 0 -0.980509 0.260617 -3.382016 10 8 0 -1.201262 -1.888350 -2.589173 11 1 0 -0.374974 -2.285089 -0.366966 12 1 0 0.057436 1.826245 -1.602426 13 1 0 1.043417 2.394087 0.608624 14 1 0 0.620396 -1.743803 1.833725 15 1 0 1.499942 -0.333245 3.628273 16 1 0 -1.574427 -2.042512 -3.485440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412033 0.000000 3 C 2.443973 1.414087 0.000000 4 C 2.815700 2.434724 1.394535 0.000000 5 C 2.431068 2.810995 2.431110 1.413719 0.000000 6 C 1.397710 2.434880 2.814859 2.445463 1.409648 7 S 4.150523 4.644103 4.090086 2.776163 1.834946 8 C 2.529678 1.481748 2.487395 3.774388 4.292270 9 O 3.693569 2.436708 2.904117 4.297356 5.113815 10 O 2.763151 2.393678 3.694818 4.828311 5.017930 11 H 1.084068 2.163802 3.424412 3.899725 3.415894 12 H 3.423030 2.163067 1.085679 2.159314 3.420172 13 H 3.901811 3.418518 2.152031 1.086193 2.173801 14 H 2.149416 3.415261 3.901508 3.435078 2.175946 15 H 4.192987 5.057449 4.865545 3.733252 2.435218 16 H 3.743926 3.247881 4.437176 5.664244 5.959042 6 7 8 9 10 6 C 0.000000 7 S 2.860507 0.000000 8 C 3.804503 6.124315 0.000000 9 O 4.868211 6.901240 1.244607 0.000000 10 O 4.160752 6.827855 1.397194 2.301172 0.000000 11 H 2.157677 5.017552 2.748532 3.992220 2.403822 12 H 3.900393 4.934925 2.672836 2.587559 4.044281 13 H 3.430588 2.875447 4.638552 4.957134 5.796875 14 H 1.086897 3.029229 4.676426 5.812447 4.785536 15 H 2.795802 1.374454 6.511751 7.459856 6.954961 16 H 5.141449 7.780002 1.964852 2.380722 0.983012 11 12 13 14 15 11 H 0.000000 12 H 4.314674 0.000000 13 H 4.985809 2.486633 0.000000 14 H 2.475235 4.986912 4.336121 0.000000 15 H 4.825653 5.839900 4.094513 2.446155 0.000000 16 H 3.349987 4.601739 6.580112 5.761943 7.935883 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434346 1.190409 -0.020169 2 6 0 1.118808 -0.044301 0.008858 3 6 0 0.384934 -1.252998 -0.002167 4 6 0 -1.009358 -1.226945 -0.003150 5 6 0 -1.691580 0.011254 -0.009228 6 6 0 -0.963090 1.218014 -0.021147 7 16 0 -3.525286 -0.053480 0.009784 8 6 0 2.598681 -0.118828 0.008583 9 8 0 3.287394 -1.155330 -0.011067 10 8 0 3.196764 1.143802 0.023186 11 1 0 0.998911 2.115791 -0.031954 12 1 0 0.919246 -2.198080 -0.007728 13 1 0 -1.567075 -2.158976 -0.012341 14 1 0 -1.475492 2.175975 -0.054292 15 1 0 -3.756302 1.300225 0.066708 16 1 0 4.175582 1.053334 0.016636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7174197 0.5435381 0.4742349 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.8821845151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9563. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851366851 A.U. after 17 cycles Convg = 0.3853D-08 -V/T = 2.0207 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9563. 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 -0.003565376 0.000609519 -0.002856581 2 6 0.001653451 0.000084180 -0.003781575 3 6 -0.002680653 -0.001689659 -0.002688951 4 6 0.002995290 0.000475677 0.003605209 5 6 -0.000924425 0.001688612 0.000562551 6 6 0.003401854 -0.000012090 0.003094213 7 16 0.000681233 0.000488083 0.000285348 8 6 0.000361255 -0.003423208 0.000787773 9 8 -0.000068915 0.000623043 0.001037396 10 8 0.000221482 0.001650210 0.000119250 11 1 -0.000261889 -0.000143581 -0.000614336 12 1 -0.000648069 -0.000147625 -0.000433525 13 1 -0.000317211 0.000308509 0.000612573 14 1 -0.000546571 0.000378481 0.000847291 15 1 -0.000076102 -0.000866952 -0.000112141 16 1 -0.000225352 -0.000023199 -0.000464497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781575 RMS 0.001609180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005461652 RMS 0.001089938 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.00238 0.00242 Eigenvalues --- 0.00284 0.00320 0.00619 0.00700 0.01282 Eigenvalues --- 0.01614 0.02756 0.04955 0.15887 0.15947 Eigenvalues --- 0.15998 0.16005 0.16027 0.16744 0.22012 Eigenvalues --- 0.22386 0.23162 0.23736 0.24324 0.24945 Eigenvalues --- 0.25152 0.26101 0.27384 0.27847 0.28244 Eigenvalues --- 0.28515 0.28541 0.28692 0.34158 0.37045 Eigenvalues --- 0.37225 0.37232 0.37258 0.39677 0.44405 Eigenvalues --- 0.55075 0.80330 RFO step: Lambda=-7.07994599D-04 EMin= 1.58738785D-03 Quartic linear search produced a step of -0.00131. Iteration 1 RMS(Cart)= 0.04278722 RMS(Int)= 0.00104528 Iteration 2 RMS(Cart)= 0.00189556 RMS(Int)= 0.00031943 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00031943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66836 -0.00052 0.00000 0.00174 0.00183 2.67018 R2 2.64129 0.00507 0.00000 0.01459 0.01453 2.65581 R3 2.04859 0.00033 0.00000 0.00053 0.00053 2.04912 R4 2.67224 -0.00016 0.00000 0.00217 0.00233 2.67457 R5 2.80010 -0.00122 0.00000 -0.00317 -0.00318 2.79692 R6 2.63529 0.00546 0.00000 0.01632 0.01640 2.65169 R7 2.05164 0.00027 0.00000 0.00043 0.00044 2.05207 R8 2.67154 -0.00034 0.00000 0.00074 0.00065 2.67219 R9 2.05261 0.00031 0.00000 0.00055 0.00055 2.05315 R10 2.66385 0.00048 0.00000 0.00288 0.00272 2.66657 R11 3.46755 0.00028 0.00000 0.00135 0.00134 3.46889 R12 2.05394 0.00023 0.00000 0.00045 0.00045 2.05439 R13 2.59734 0.00072 0.00000 0.00187 0.00187 2.59921 R14 2.35197 -0.00036 0.00000 -0.00025 -0.00025 2.35172 R15 2.64031 -0.00152 0.00000 -0.00413 -0.00413 2.63619 R16 1.85762 0.00051 0.00000 0.00050 0.00050 1.85812 A1 2.09662 0.00047 0.00000 0.00232 0.00226 2.09888 A2 2.08772 -0.00084 0.00000 -0.00580 -0.00584 2.08188 A3 2.09881 0.00037 0.00000 0.00333 0.00329 2.10210 A4 2.08942 -0.00081 0.00000 -0.00301 -0.00362 2.08581 A5 2.12716 0.00040 0.00000 0.00388 0.00294 2.13009 A6 2.06613 0.00043 0.00000 0.00131 0.00037 2.06650 A7 2.09777 0.00081 0.00000 0.00307 0.00279 2.10056 A8 2.08138 -0.00105 0.00000 -0.00715 -0.00772 2.07367 A9 2.10403 0.00024 0.00000 0.00396 0.00337 2.10740 A10 2.09307 -0.00021 0.00000 -0.00077 -0.00090 2.09217 A11 2.09133 0.00049 0.00000 0.00262 0.00257 2.09390 A12 2.09870 -0.00028 0.00000 -0.00211 -0.00214 2.09655 A13 2.09490 -0.00045 0.00000 -0.00056 -0.00098 2.09391 A14 2.03902 0.00146 0.00000 0.00730 0.00732 2.04634 A15 2.14925 -0.00101 0.00000 -0.00657 -0.00654 2.14271 A16 2.09413 0.00020 0.00000 0.00041 0.00014 2.09427 A17 2.08148 0.00049 0.00000 0.00399 0.00412 2.08560 A18 2.10731 -0.00069 0.00000 -0.00440 -0.00427 2.10304 A19 1.70485 -0.00122 0.00000 -0.00418 -0.00418 1.70067 A20 2.20750 -0.00215 0.00000 -0.01091 -0.01199 2.19550 A21 1.96282 0.00194 0.00000 0.01234 0.01125 1.97407 A22 2.11283 0.00022 0.00000 -0.00082 -0.00193 2.11090 A23 1.92090 -0.00009 0.00000 -0.00194 -0.00194 1.91897 D1 0.03184 -0.00080 0.00000 -0.04655 -0.04652 -0.01468 D2 3.13971 -0.00009 -0.00003 0.03052 0.03044 -3.11304 D3 -3.12006 -0.00046 0.00003 -0.06378 -0.06366 3.09946 D4 -0.01219 0.00025 -0.00001 0.01328 0.01329 0.00110 D5 -0.01320 0.00047 0.00002 0.00342 0.00347 -0.00972 D6 -3.13039 -0.00004 -0.00002 0.00382 0.00380 -3.12658 D7 3.13877 0.00014 -0.00001 0.02081 0.02088 -3.12354 D8 0.02158 -0.00037 -0.00004 0.02122 0.02121 0.04278 D9 -0.03184 0.00071 -0.00001 0.04295 0.04293 0.01108 D10 3.11197 0.00064 -0.00004 0.10044 0.10013 -3.07108 D11 -3.14089 0.00001 0.00003 -0.03148 -0.03128 3.11102 D12 0.00292 -0.00005 -0.00001 0.02600 0.02593 0.02885 D13 -3.09777 -0.00076 0.00000 -0.06522 -0.06515 3.12026 D14 0.03571 -0.00017 0.00007 0.02194 0.02183 0.05754 D15 0.01054 -0.00008 -0.00004 0.01077 0.01090 0.02144 D16 -3.13917 0.00052 0.00003 0.09794 0.09789 -3.04128 D17 0.01317 -0.00029 0.00000 0.00370 0.00368 0.01685 D18 3.14085 0.00003 0.00001 -0.01819 -0.01821 3.12264 D19 -3.13067 -0.00023 0.00003 -0.05455 -0.05466 3.09786 D20 -0.00299 0.00009 0.00005 -0.07644 -0.07655 -0.07954 D21 0.00562 -0.00002 0.00002 -0.04694 -0.04693 -0.04131 D22 -3.12947 -0.00022 0.00004 -0.07547 -0.07552 3.07819 D23 -3.12201 -0.00034 0.00001 -0.02499 -0.02504 3.13614 D24 0.02609 -0.00055 0.00002 -0.05353 -0.05364 -0.02755 D25 -0.00561 -0.00007 -0.00003 0.04336 0.04337 0.03777 D26 3.11121 0.00046 0.00000 0.04307 0.04316 -3.12881 D27 3.12905 0.00016 -0.00004 0.07383 0.07366 -3.08047 D28 -0.03731 0.00069 -0.00001 0.07354 0.07345 0.03614 D29 3.09113 0.00033 -0.00002 0.04619 0.04616 3.13729 D30 -0.04374 0.00012 0.00000 0.01666 0.01668 -0.02706 D31 -3.13520 -0.00031 -0.00002 -0.05809 -0.05830 3.08968 D32 -0.00123 0.00024 0.00004 0.02367 0.02390 0.02267 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.143310 0.001800 NO RMS Displacement 0.042677 0.001200 NO Predicted change in Energy=-3.826257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061096 -1.272229 -0.146043 2 6 0 -0.193110 -0.277824 -1.141181 3 6 0 0.181961 1.055192 -0.848734 4 6 0 0.693926 1.386766 0.414972 5 6 0 0.855465 0.380797 1.395533 6 6 0 0.455418 -0.943857 1.119075 7 16 0 1.625820 0.874379 2.986937 8 6 0 -0.764798 -0.571956 -2.474319 9 8 0 -0.932816 0.251622 -3.392038 10 8 0 -1.212156 -1.887294 -2.600058 11 1 0 -0.386267 -2.284104 -0.360951 12 1 0 0.014120 1.822569 -1.598508 13 1 0 0.996417 2.408515 0.627035 14 1 0 0.564756 -1.721470 1.870889 15 1 0 1.575778 -0.356643 3.598434 16 1 0 -1.624419 -2.018463 -3.483043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413000 0.000000 3 C 2.443306 1.415322 0.000000 4 C 2.820470 2.445262 1.403211 0.000000 5 C 2.439065 2.822801 2.438268 1.414061 0.000000 6 C 1.405396 2.443960 2.818377 2.446313 1.411090 7 S 4.155620 4.655903 4.102413 2.783158 1.835657 8 C 2.531097 1.480068 2.487267 3.783183 4.302180 9 O 3.690326 2.427723 2.890822 4.292805 5.112287 10 O 2.779466 2.399411 3.697151 4.841800 5.038258 11 H 1.084348 2.161302 3.422238 3.904376 3.424738 12 H 3.419516 2.159571 1.085909 2.169369 3.427951 13 H 3.906899 3.428991 2.161646 1.086482 2.173039 14 H 2.159056 3.425060 3.905475 3.434750 2.174856 15 H 4.187931 5.059558 4.869631 3.735179 2.432168 16 H 3.759842 3.250045 4.432827 5.671405 5.975515 6 7 8 9 10 6 C 0.000000 7 S 2.857399 0.000000 8 C 3.813098 6.134514 0.000000 9 O 4.868933 6.901142 1.244476 0.000000 10 O 4.183638 6.848026 1.395010 2.297875 0.000000 11 H 2.166834 5.023232 2.746099 3.989501 2.419329 12 H 3.902962 4.952065 2.665992 2.565407 4.033602 13 H 3.431207 2.884243 4.647955 4.952482 5.809122 14 H 1.087134 3.018252 4.687209 5.816719 4.813967 15 H 2.783388 1.375445 6.511758 7.451828 6.966833 16 H 5.163331 7.797001 1.961850 2.374844 0.983275 11 12 13 14 15 11 H 0.000000 12 H 4.307740 0.000000 13 H 4.990852 2.502255 0.000000 14 H 2.490404 4.990003 4.334775 0.000000 15 H 4.820939 5.847730 4.100118 2.422669 0.000000 16 H 3.369132 4.581464 6.584805 5.791829 7.946712 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.433684 -1.191897 -0.023882 2 6 0 -1.124494 0.040654 -0.036784 3 6 0 -0.391950 1.250855 0.007135 4 6 0 1.010456 1.229692 0.049698 5 6 0 1.697172 -0.006238 0.028107 6 6 0 0.970985 -1.216047 0.014335 7 16 0 3.531351 0.052136 -0.016756 8 6 0 -2.602819 0.112331 -0.040951 9 8 0 -3.280961 1.155756 -0.030564 10 8 0 -3.211863 -1.139907 0.042841 11 1 0 -0.999427 -2.116943 -0.017817 12 1 0 -0.934962 2.189543 0.063721 13 1 0 1.567147 2.162586 0.065462 14 1 0 1.490235 -2.171148 0.009685 15 1 0 3.752708 -1.305372 -0.021500 16 1 0 -4.188722 -1.035738 0.084366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7200132 0.5415434 0.4728626 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.3956466544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9560. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.850849292 A.U. after 17 cycles Convg = 0.3291D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9560. 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 -0.000950950 0.001814619 0.001461654 2 6 0.000874211 0.000309709 0.001496536 3 6 -0.003400571 -0.000177038 0.003496381 4 6 0.002436331 -0.001933672 -0.002675685 5 6 0.000414087 -0.000253105 -0.001584385 6 6 0.001418352 -0.000501191 -0.002710323 7 16 -0.000931198 0.000781396 0.000605622 8 6 -0.008051046 0.000887860 0.003232333 9 8 0.002867835 0.000088023 -0.001848943 10 8 0.002912576 0.000038587 0.000061713 11 1 0.001109448 -0.000687170 -0.000270074 12 1 0.002745634 -0.000115525 -0.000967812 13 1 -0.001020893 0.000363909 0.000146237 14 1 -0.000520711 -0.000082091 0.000047144 15 1 -0.000212640 -0.000309055 -0.000063578 16 1 0.000309534 -0.000225256 -0.000426821 ------------------------------------------------------------------- Cartesian Forces: Max 0.008051046 RMS 0.001896792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003244917 RMS 0.001059749 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 14 13 DE= 5.18D-04 DEPred=-3.83D-04 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.81D-01 DXMaxT set to 6.96D-01 ITU= -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.71199. Iteration 1 RMS(Cart)= 0.03033944 RMS(Int)= 0.00050679 Iteration 2 RMS(Cart)= 0.00095580 RMS(Int)= 0.00006546 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67018 -0.00131 -0.00130 0.00000 -0.00132 2.66886 R2 2.65581 -0.00267 -0.01034 0.00000 -0.01033 2.64549 R3 2.04912 0.00036 -0.00038 0.00000 -0.00038 2.04874 R4 2.67457 -0.00128 -0.00166 0.00000 -0.00169 2.67288 R5 2.79692 -0.00032 0.00226 0.00000 0.00226 2.79918 R6 2.65169 -0.00282 -0.01167 0.00000 -0.01169 2.64000 R7 2.05207 0.00016 -0.00031 0.00000 -0.00031 2.05176 R8 2.67219 -0.00097 -0.00046 0.00000 -0.00044 2.67175 R9 2.05315 0.00009 -0.00039 0.00000 -0.00039 2.05276 R10 2.66657 -0.00048 -0.00194 0.00000 -0.00191 2.66467 R11 3.46889 0.00012 -0.00096 0.00000 -0.00096 3.46793 R12 2.05439 0.00004 -0.00032 0.00000 -0.00032 2.05407 R13 2.59921 0.00025 -0.00133 0.00000 -0.00133 2.59788 R14 2.35172 0.00103 0.00018 0.00000 0.00018 2.35189 R15 2.63619 -0.00082 0.00294 0.00000 0.00294 2.63913 R16 1.85812 0.00028 -0.00035 0.00000 -0.00035 1.85777 A1 2.09888 -0.00025 -0.00161 0.00000 -0.00160 2.09728 A2 2.08188 0.00037 0.00416 0.00000 0.00416 2.08604 A3 2.10210 -0.00010 -0.00234 0.00000 -0.00234 2.09976 A4 2.08581 0.00052 0.00257 0.00000 0.00270 2.08851 A5 2.13009 -0.00078 -0.00209 0.00000 -0.00190 2.12819 A6 2.06650 0.00029 -0.00026 0.00000 -0.00007 2.06643 A7 2.10056 -0.00009 -0.00199 0.00000 -0.00193 2.09863 A8 2.07367 0.00038 0.00549 0.00000 0.00561 2.07928 A9 2.10740 -0.00021 -0.00240 0.00000 -0.00228 2.10512 A10 2.09217 -0.00013 0.00064 0.00000 0.00067 2.09284 A11 2.09390 -0.00015 -0.00183 0.00000 -0.00182 2.09208 A12 2.09655 0.00031 0.00153 0.00000 0.00153 2.09809 A13 2.09391 0.00013 0.00070 0.00000 0.00079 2.09470 A14 2.04634 -0.00003 -0.00521 0.00000 -0.00521 2.04113 A15 2.14271 -0.00009 0.00466 0.00000 0.00465 2.14736 A16 2.09427 -0.00015 -0.00010 0.00000 -0.00004 2.09423 A17 2.08560 -0.00013 -0.00294 0.00000 -0.00296 2.08264 A18 2.10304 0.00029 0.00304 0.00000 0.00301 2.10605 A19 1.70067 -0.00068 0.00298 0.00000 0.00298 1.70364 A20 2.19550 0.00045 0.00854 0.00000 0.00876 2.20427 A21 1.97407 -0.00095 -0.00801 0.00000 -0.00778 1.96629 A22 2.11090 0.00083 0.00137 0.00000 0.00160 2.11250 A23 1.91897 0.00011 0.00138 0.00000 0.00138 1.92034 D1 -0.01468 0.00025 0.03312 0.00000 0.03311 0.01844 D2 -3.11304 -0.00067 -0.02167 0.00000 -0.02166 -3.13470 D3 3.09946 0.00083 0.04533 0.00000 0.04531 -3.13841 D4 0.00110 -0.00009 -0.00946 0.00000 -0.00947 -0.00836 D5 -0.00972 0.00018 -0.00247 0.00000 -0.00248 -0.01221 D6 -3.12658 -0.00048 -0.00271 0.00000 -0.00271 -3.12929 D7 -3.12354 -0.00041 -0.01486 0.00000 -0.01488 -3.13842 D8 0.04278 -0.00108 -0.01510 0.00000 -0.01510 0.02768 D9 0.01108 -0.00012 -0.03056 0.00000 -0.03056 -0.01948 D10 -3.07108 -0.00153 -0.07130 0.00000 -0.07124 3.14086 D11 3.11102 0.00074 0.02227 0.00000 0.02223 3.13325 D12 0.02885 -0.00067 -0.01846 0.00000 -0.01845 0.01040 D13 3.12026 0.00263 0.04639 0.00000 0.04638 -3.11654 D14 0.05754 -0.00233 -0.01555 0.00000 -0.01551 0.04203 D15 0.02144 0.00172 -0.00776 0.00000 -0.00780 0.01364 D16 -3.04128 -0.00324 -0.06970 0.00000 -0.06969 -3.11096 D17 0.01685 -0.00043 -0.00262 0.00000 -0.00262 0.01423 D18 3.12264 0.00046 0.01297 0.00000 0.01297 3.13561 D19 3.09786 0.00102 0.03891 0.00000 0.03894 3.13680 D20 -0.07954 0.00191 0.05450 0.00000 0.05453 -0.02500 D21 -0.04131 0.00087 0.03341 0.00000 0.03342 -0.00789 D22 3.07819 0.00138 0.05377 0.00000 0.05379 3.13198 D23 3.13614 -0.00002 0.01783 0.00000 0.01784 -3.12921 D24 -0.02755 0.00050 0.03819 0.00000 0.03822 0.01067 D25 0.03777 -0.00074 -0.03088 0.00000 -0.03089 0.00687 D26 -3.12881 -0.00008 -0.03073 0.00000 -0.03075 3.12363 D27 -3.08047 -0.00128 -0.05245 0.00000 -0.05242 -3.13289 D28 0.03614 -0.00062 -0.05230 0.00000 -0.05228 -0.01614 D29 3.13729 -0.00039 -0.03287 0.00000 -0.03286 3.10443 D30 -0.02706 0.00014 -0.01187 0.00000 -0.01188 -0.03894 D31 3.08968 0.00277 0.04151 0.00000 0.04155 3.13123 D32 0.02267 -0.00191 -0.01702 0.00000 -0.01706 0.00561 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.101635 0.001800 NO RMS Displacement 0.030369 0.001200 NO Predicted change in Energy=-9.941872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068262 -1.269485 -0.145401 2 6 0 -0.232245 -0.264680 -1.124213 3 6 0 0.174553 1.060303 -0.842193 4 6 0 0.714406 1.380007 0.406018 5 6 0 0.870938 0.372467 1.385441 6 6 0 0.473661 -0.951221 1.105532 7 16 0 1.602513 0.879240 2.990358 8 6 0 -0.809163 -0.555883 -2.457071 9 8 0 -0.966864 0.257963 -3.385370 10 8 0 -1.204692 -1.888383 -2.592697 11 1 0 -0.378130 -2.284916 -0.365084 12 1 0 0.045149 1.825858 -1.601155 13 1 0 1.029986 2.398381 0.614149 14 1 0 0.604507 -1.737394 1.844656 15 1 0 1.521995 -0.340034 3.620275 16 1 0 -1.589352 -2.036225 -3.485244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412302 0.000000 3 C 2.443847 1.414425 0.000000 4 C 2.817169 2.437776 1.397027 0.000000 5 C 2.433430 2.814487 2.433192 1.413827 0.000000 6 C 1.399931 2.437499 2.815905 2.445792 1.410081 7 S 4.152288 4.648073 4.093935 2.778185 1.835151 8 C 2.530213 1.481264 2.487486 3.777064 4.295285 9 O 3.692963 2.434265 2.900746 4.296542 5.113831 10 O 2.768350 2.395519 3.696123 4.832971 5.024467 11 H 1.084149 2.163079 3.423971 3.901268 3.418508 12 H 3.422459 2.162122 1.085745 2.162274 3.422576 13 H 3.903372 3.421553 2.154798 1.086276 2.173595 14 H 2.152181 3.418073 3.902707 3.435104 2.175632 15 H 4.192030 5.058973 4.867254 3.733924 2.434341 16 H 3.749154 3.248781 4.436841 5.667439 5.964763 6 7 8 9 10 6 C 0.000000 7 S 2.859627 0.000000 8 C 3.807108 6.127825 0.000000 9 O 4.868822 6.901998 1.244569 0.000000 10 O 4.167978 6.834518 1.396565 2.300368 0.000000 11 H 2.160324 5.019345 2.748046 3.991862 2.408880 12 H 3.901530 4.939985 2.671167 2.581838 4.042381 13 H 3.430858 2.877837 4.641394 4.956304 5.801207 14 H 1.086965 3.025793 4.679667 5.814105 4.794382 15 H 2.792219 1.374740 6.512682 7.458624 6.959399 16 H 5.148639 7.785972 1.963987 2.379236 0.983087 11 12 13 14 15 11 H 0.000000 12 H 4.313409 0.000000 13 H 4.987481 2.491035 0.000000 14 H 2.479578 4.988311 4.335876 0.000000 15 H 4.824534 5.842559 4.096070 2.438693 0.000000 16 H 3.356234 4.597507 6.582681 5.771495 7.940148 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434156 1.190817 -0.021316 2 6 0 1.120662 -0.043288 -0.004301 3 6 0 0.386874 -1.252474 0.000540 4 6 0 -1.009889 -1.227873 0.012075 5 6 0 -1.693319 0.009754 0.001504 6 6 0 -0.965484 1.217407 -0.011017 7 16 0 -3.527397 -0.052983 0.002186 8 6 0 2.600088 -0.117033 -0.005698 9 8 0 3.285947 -1.155508 -0.016689 10 8 0 3.201635 1.142863 0.028905 11 1 0 0.998906 2.116232 -0.027996 12 1 0 0.923382 -2.196322 0.012951 13 1 0 -1.567389 -2.160174 0.010108 14 1 0 -1.479972 2.174575 -0.036014 15 1 0 -3.755931 1.302066 0.041206 16 1 0 4.180170 1.048652 0.036315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7186632 0.5428551 0.4737323 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7212247636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9562. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851468785 A.U. after 17 cycles Convg = 0.3780D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9562. 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 -0.002781761 0.000957721 -0.001612942 2 6 0.001457860 0.000156449 -0.002268993 3 6 -0.002847538 -0.001231888 -0.000895904 4 6 0.002773311 -0.000229937 0.001768439 5 6 -0.000548444 0.001113933 -0.000059983 6 6 0.002789262 -0.000125641 0.001402872 7 16 0.000206052 0.000568957 0.000357241 8 6 -0.002096027 -0.002232386 0.001481162 9 8 0.000794024 0.000453654 0.000258236 10 8 0.001030602 0.001261329 0.000126673 11 1 0.000139000 -0.000297931 -0.000524532 12 1 0.000334149 -0.000183028 -0.000580313 13 1 -0.000525766 0.000323603 0.000482032 14 1 -0.000544585 0.000248150 0.000611124 15 1 -0.000113880 -0.000704343 -0.000097781 16 1 -0.000066259 -0.000078644 -0.000447332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847538 RMS 0.001205375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003021606 RMS 0.000689621 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 14 13 15 ITU= 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00237 0.00238 0.00239 0.00240 Eigenvalues --- 0.00299 0.00452 0.00638 0.01279 0.01430 Eigenvalues --- 0.02135 0.02450 0.06230 0.15478 0.15943 Eigenvalues --- 0.15996 0.16005 0.16023 0.16433 0.20629 Eigenvalues --- 0.22076 0.23058 0.23733 0.24538 0.24939 Eigenvalues --- 0.25144 0.26057 0.27387 0.27852 0.28242 Eigenvalues --- 0.28519 0.28548 0.28669 0.33047 0.36929 Eigenvalues --- 0.37227 0.37232 0.37244 0.39911 0.45186 Eigenvalues --- 0.55022 0.80347 RFO step: Lambda=-4.83056927D-04 EMin= 1.60117347D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.05053341 RMS(Int)= 0.00123392 Iteration 2 RMS(Cart)= 0.00165720 RMS(Int)= 0.00015652 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00015652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66886 -0.00077 0.00000 -0.00566 -0.00573 2.66314 R2 2.64549 0.00280 0.00000 0.01132 0.01127 2.65676 R3 2.04874 0.00035 0.00000 0.00185 0.00185 2.05059 R4 2.67288 -0.00050 0.00000 -0.00489 -0.00491 2.66796 R5 2.79918 -0.00103 0.00000 -0.00520 -0.00520 2.79399 R6 2.64000 0.00302 0.00000 0.01320 0.01324 2.65324 R7 2.05176 0.00024 0.00000 0.00155 0.00155 2.05331 R8 2.67175 -0.00054 0.00000 -0.00450 -0.00443 2.66731 R9 2.05276 0.00024 0.00000 0.00133 0.00133 2.05409 R10 2.66467 0.00018 0.00000 -0.00220 -0.00217 2.66250 R11 3.46793 0.00023 0.00000 0.00254 0.00254 3.47047 R12 2.05407 0.00017 0.00000 0.00119 0.00119 2.05526 R13 2.59788 0.00058 0.00000 0.00601 0.00601 2.60389 R14 2.35189 0.00000 0.00000 0.00032 0.00032 2.35222 R15 2.63913 -0.00137 0.00000 -0.00680 -0.00680 2.63232 R16 1.85777 0.00044 0.00000 0.00179 0.00179 1.85956 A1 2.09728 0.00026 0.00000 0.00292 0.00270 2.09998 A2 2.08604 -0.00049 0.00000 -0.00616 -0.00612 2.07992 A3 2.09976 0.00024 0.00000 0.00348 0.00352 2.10328 A4 2.08851 -0.00043 0.00000 -0.00477 -0.00499 2.08352 A5 2.12819 0.00004 0.00000 0.00318 0.00320 2.13140 A6 2.06643 0.00039 0.00000 0.00179 0.00181 2.06824 A7 2.09863 0.00055 0.00000 0.00534 0.00466 2.10329 A8 2.07928 -0.00064 0.00000 -0.00789 -0.00850 2.07078 A9 2.10512 0.00010 0.00000 0.00364 0.00302 2.10814 A10 2.09284 -0.00019 0.00000 -0.00162 -0.00174 2.09110 A11 2.09208 0.00031 0.00000 0.00314 0.00294 2.09503 A12 2.09809 -0.00010 0.00000 -0.00092 -0.00111 2.09697 A13 2.09470 -0.00028 0.00000 -0.00208 -0.00209 2.09261 A14 2.04113 0.00101 0.00000 0.01022 0.01016 2.05129 A15 2.14736 -0.00074 0.00000 -0.00812 -0.00818 2.13918 A16 2.09423 0.00010 0.00000 0.00105 0.00089 2.09512 A17 2.08264 0.00031 0.00000 0.00444 0.00439 2.08703 A18 2.10605 -0.00040 0.00000 -0.00498 -0.00502 2.10103 A19 1.70364 -0.00105 0.00000 -0.00969 -0.00969 1.69395 A20 2.20427 -0.00143 0.00000 -0.01333 -0.01349 2.19078 A21 1.96629 0.00103 0.00000 0.01275 0.01259 1.97888 A22 2.11250 0.00042 0.00000 0.00107 0.00090 2.11341 A23 1.92034 -0.00002 0.00000 -0.00194 -0.00194 1.91841 D1 0.01844 -0.00049 0.00000 -0.04233 -0.04225 -0.02381 D2 -3.13470 -0.00025 0.00000 -0.02270 -0.02262 3.12586 D3 -3.13841 -0.00009 0.00000 -0.02495 -0.02495 3.11983 D4 -0.00836 0.00016 0.00000 -0.00531 -0.00532 -0.01369 D5 -0.01221 0.00039 0.00000 0.00415 0.00420 -0.00800 D6 -3.12929 -0.00017 0.00000 -0.01926 -0.01929 3.13461 D7 -3.13842 -0.00002 0.00000 -0.01328 -0.01325 3.13152 D8 0.02768 -0.00057 0.00000 -0.03669 -0.03674 -0.00906 D9 -0.01948 0.00046 0.00000 0.06118 0.06111 0.04163 D10 3.14086 0.00000 0.00000 -0.00492 -0.00477 3.13608 D11 3.13325 0.00023 0.00000 0.04222 0.04218 -3.10775 D12 0.01040 -0.00023 0.00000 -0.02387 -0.02370 -0.01330 D13 -3.11654 0.00022 0.00000 -0.07292 -0.07301 3.09364 D14 0.04203 -0.00080 0.00000 -0.10641 -0.10639 -0.06435 D15 0.01364 0.00045 0.00000 -0.05357 -0.05359 -0.03994 D16 -3.11096 -0.00057 0.00000 -0.08705 -0.08697 3.08525 D17 0.01423 -0.00033 0.00000 -0.04159 -0.04166 -0.02743 D18 3.13561 0.00015 0.00000 -0.00718 -0.00724 3.12837 D19 3.13680 0.00013 0.00000 0.02537 0.02552 -3.12086 D20 -0.02500 0.00061 0.00000 0.05978 0.05993 0.03493 D21 -0.00789 0.00024 0.00000 0.00321 0.00314 -0.00475 D22 3.13198 0.00024 0.00000 0.01961 0.01961 -3.13159 D23 -3.12921 -0.00025 0.00000 -0.03136 -0.03136 3.12262 D24 0.01067 -0.00025 0.00000 -0.01496 -0.01489 -0.00422 D25 0.00687 -0.00026 0.00000 0.01558 0.01553 0.02240 D26 3.12363 0.00031 0.00000 0.03944 0.03934 -3.12021 D27 -3.13289 -0.00026 0.00000 -0.00188 -0.00182 -3.13471 D28 -0.01614 0.00031 0.00000 0.02198 0.02200 0.00585 D29 3.10443 0.00012 0.00000 0.03143 0.03143 3.13586 D30 -0.03894 0.00012 0.00000 0.04838 0.04838 0.00944 D31 3.13123 0.00057 0.00000 0.01014 0.01026 3.14149 D32 0.00561 -0.00037 0.00000 -0.02119 -0.02130 -0.01569 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.179898 0.001800 NO RMS Displacement 0.050321 0.001200 NO Predicted change in Energy=-2.543780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113026 -1.256299 -0.125535 2 6 0 -0.256411 -0.264493 -1.116397 3 6 0 0.145175 1.059323 -0.834460 4 6 0 0.728774 1.379180 0.401830 5 6 0 0.885699 0.377509 1.383823 6 6 0 0.451227 -0.936924 1.121928 7 16 0 1.641747 0.868410 2.983862 8 6 0 -0.826130 -0.560439 -2.448252 9 8 0 -1.026010 0.273096 -3.350830 10 8 0 -1.119306 -1.909081 -2.636838 11 1 0 -0.441605 -2.268277 -0.338684 12 1 0 0.034147 1.813457 -1.608783 13 1 0 1.046381 2.398455 0.606099 14 1 0 0.550164 -1.710288 1.880202 15 1 0 1.582329 -0.369539 3.586035 16 1 0 -1.494155 -2.048091 -3.535999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409271 0.000000 3 C 2.435436 1.411824 0.000000 4 C 2.816467 2.444844 1.404033 0.000000 5 C 2.438225 2.822708 2.435986 1.411481 0.000000 6 C 1.405897 2.441928 2.811783 2.441292 1.408932 7 S 4.154752 4.658175 4.105577 2.785910 1.836496 8 C 2.527400 1.478514 2.484228 3.781907 4.300571 9 O 3.684442 2.423629 2.884778 4.287790 5.107100 10 O 2.783050 2.400208 3.695795 4.843714 5.041256 11 H 1.085125 2.157379 3.415117 3.901550 3.424756 12 H 3.412490 2.155167 1.086564 2.171098 3.426774 13 H 3.903426 3.428636 2.163482 1.086978 2.171381 14 H 2.160766 3.423521 3.899251 3.429621 2.172067 15 H 4.175682 5.050234 4.862904 3.731720 2.427573 16 H 3.763737 3.250801 4.431900 5.673984 5.979288 6 7 8 9 10 6 C 0.000000 7 S 2.853658 0.000000 8 C 3.810455 6.135136 0.000000 9 O 4.863326 6.899250 1.244741 0.000000 10 O 4.188076 6.850558 1.392965 2.297909 0.000000 11 H 2.168649 5.021800 2.741322 3.984109 2.422769 12 H 3.898119 4.956801 2.660859 2.555655 4.030464 13 H 3.427103 2.889508 4.646548 4.946639 5.810482 14 H 1.087595 3.009867 4.685281 5.812215 4.819783 15 H 2.770044 1.377919 6.499980 7.438851 6.956520 16 H 5.168702 7.800541 1.960244 2.375154 0.984035 11 12 13 14 15 11 H 0.000000 12 H 4.301168 0.000000 13 H 4.988497 2.504504 0.000000 14 H 2.493676 4.985587 4.330282 0.000000 15 H 4.806759 5.843669 4.102323 2.402673 0.000000 16 H 3.373301 4.578365 6.586582 5.799016 7.937610 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.433359 -1.187464 -0.043946 2 6 0 1.125482 0.039854 -0.017489 3 6 0 0.394140 1.247490 -0.015515 4 6 0 -1.009547 1.230701 0.010728 5 6 0 -1.696849 -0.002107 0.001762 6 6 0 -0.972353 -1.209796 -0.039254 7 16 0 -3.532524 0.049271 0.021091 8 6 0 2.602276 0.109362 -0.001624 9 8 0 3.277407 1.154802 -0.026806 10 8 0 3.213803 -1.140317 0.066832 11 1 0 0.998958 -2.113265 -0.066002 12 1 0 0.939685 2.186818 0.010257 13 1 0 -1.564684 2.165128 0.024501 14 1 0 -1.494209 -2.163624 -0.066485 15 1 0 -3.740237 -1.312702 -0.002268 16 1 0 4.192136 -1.034808 0.074366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7321889 0.5415133 0.4730418 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7064638204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851354880 A.U. after 17 cycles Convg = 0.3782D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 0.001307321 -0.001844689 0.002773977 2 6 -0.001779818 0.000285048 0.001648440 3 6 0.005684926 0.001812438 0.000144325 4 6 -0.002729960 0.000758320 -0.002388583 5 6 -0.001222826 0.000423085 0.000792684 6 6 -0.001109751 -0.002286210 -0.002270765 7 16 0.000113331 -0.000643737 0.000161039 8 6 0.000913912 0.000226142 -0.001027335 9 8 -0.000647149 0.000411448 -0.000906792 10 8 -0.000678443 0.000227999 0.000698788 11 1 0.000459475 -0.000144104 0.000506447 12 1 -0.000872278 0.000578754 0.001033505 13 1 0.000156619 -0.000245997 -0.000617210 14 1 0.000026295 -0.000252642 -0.000653901 15 1 0.000165481 0.000824605 -0.000257486 16 1 0.000212864 -0.000130459 0.000362867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684926 RMS 0.001380155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003595044 RMS 0.000932758 Search for a local minimum. Step number 16 out of a maximum of 81 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 12 11 14 13 15 16 DE= 1.14D-04 DEPred=-2.54D-04 R=-4.48D-01 Trust test=-4.48D-01 RLast= 2.31D-01 DXMaxT set to 3.48D-01 ITU= -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00143 0.00237 0.00238 0.00239 0.00251 Eigenvalues --- 0.00299 0.00611 0.00792 0.01279 0.01600 Eigenvalues --- 0.02254 0.02789 0.06167 0.15748 0.15951 Eigenvalues --- 0.15995 0.16006 0.16091 0.16360 0.21549 Eigenvalues --- 0.22093 0.23083 0.23726 0.24871 0.24945 Eigenvalues --- 0.25146 0.26236 0.27392 0.27858 0.28246 Eigenvalues --- 0.28519 0.28555 0.28677 0.35665 0.36928 Eigenvalues --- 0.37226 0.37232 0.37310 0.40264 0.46180 Eigenvalues --- 0.55050 0.80486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.46063549D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40465 0.59535 Iteration 1 RMS(Cart)= 0.04005795 RMS(Int)= 0.00084279 Iteration 2 RMS(Cart)= 0.00149557 RMS(Int)= 0.00044891 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00044891 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66314 0.00215 0.00341 -0.00296 0.00051 2.66365 R2 2.65676 -0.00325 -0.00671 0.00062 -0.00628 2.65048 R3 2.05059 -0.00010 -0.00110 0.00066 -0.00044 2.05015 R4 2.66796 0.00170 0.00293 -0.00323 -0.00005 2.66791 R5 2.79399 0.00072 0.00309 0.00009 0.00318 2.79717 R6 2.65324 -0.00360 -0.00788 0.00136 -0.00634 2.64690 R7 2.05331 -0.00025 -0.00092 0.00006 -0.00086 2.05245 R8 2.66731 0.00132 0.00264 -0.00268 -0.00011 2.66720 R9 2.05409 -0.00030 -0.00079 -0.00020 -0.00099 2.05310 R10 2.66250 0.00172 0.00129 -0.00071 0.00033 2.66282 R11 3.47047 0.00008 -0.00151 0.00296 0.00144 3.47192 R12 2.05526 -0.00027 -0.00071 -0.00021 -0.00092 2.05434 R13 2.60389 -0.00086 -0.00358 0.00140 -0.00217 2.60171 R14 2.35222 0.00104 -0.00019 0.00181 0.00161 2.35383 R15 2.63232 -0.00014 0.00405 -0.00509 -0.00104 2.63128 R16 1.85956 -0.00039 -0.00107 0.00036 -0.00071 1.85885 A1 2.09998 -0.00063 -0.00161 0.00128 -0.00118 2.09879 A2 2.07992 0.00097 0.00364 -0.00118 0.00231 2.08223 A3 2.10328 -0.00034 -0.00210 -0.00021 -0.00245 2.10084 A4 2.08352 0.00100 0.00297 -0.00126 0.00170 2.08522 A5 2.13140 -0.00104 -0.00191 -0.00108 -0.00296 2.12844 A6 2.06824 0.00004 -0.00108 0.00218 0.00113 2.06937 A7 2.10329 -0.00075 -0.00277 0.00233 -0.00218 2.10111 A8 2.07078 0.00108 0.00506 -0.00043 0.00276 2.07354 A9 2.10814 -0.00028 -0.00180 0.00157 -0.00210 2.10604 A10 2.09110 0.00009 0.00104 0.00011 0.00100 2.09210 A11 2.09503 -0.00050 -0.00175 -0.00026 -0.00181 2.09322 A12 2.09697 0.00042 0.00066 -0.00024 0.00063 2.09760 A13 2.09261 0.00070 0.00124 -0.00071 -0.00044 2.09217 A14 2.05129 -0.00097 -0.00605 0.00437 -0.00163 2.04966 A15 2.13918 0.00027 0.00487 -0.00318 0.00173 2.14091 A16 2.09512 -0.00037 -0.00053 0.00079 -0.00118 2.09395 A17 2.08703 -0.00039 -0.00262 0.00028 -0.00256 2.08447 A18 2.10103 0.00077 0.00299 -0.00100 0.00175 2.10278 A19 1.69395 0.00045 0.00577 -0.00105 0.00472 1.69867 A20 2.19078 0.00156 0.00803 -0.00194 0.00617 2.19696 A21 1.97888 -0.00200 -0.00750 -0.00006 -0.00747 1.97141 A22 2.11341 0.00046 -0.00054 0.00183 0.00138 2.11479 A23 1.91841 0.00033 0.00115 -0.00077 0.00039 1.91879 D1 -0.02381 0.00061 0.02515 -0.01522 0.00991 -0.01391 D2 3.12586 0.00039 0.01347 0.00761 0.02104 -3.13628 D3 3.11983 0.00057 0.01485 0.04792 0.06285 -3.10051 D4 -0.01369 0.00034 0.00317 0.07075 0.07399 0.06030 D5 -0.00800 0.00023 -0.00250 0.08251 0.07992 0.07192 D6 3.13461 0.00009 0.01148 0.00000 0.01153 -3.13705 D7 3.13152 0.00028 0.00789 0.01852 0.02642 -3.12525 D8 -0.00906 0.00014 0.02187 -0.06399 -0.04197 -0.05103 D9 0.04163 -0.00113 -0.03638 -0.04699 -0.08334 -0.04170 D10 3.13608 0.00025 0.00284 0.03637 0.03922 -3.10788 D11 -3.10775 -0.00091 -0.02511 -0.06901 -0.09412 3.08132 D12 -0.01330 0.00046 0.01411 0.01435 0.02844 0.01514 D13 3.09364 0.00002 0.04346 -0.08933 -0.04581 3.04783 D14 -0.06435 0.00088 0.06334 -0.10073 -0.03739 -0.10174 D15 -0.03994 -0.00020 0.03190 -0.06667 -0.03477 -0.07471 D16 3.08525 0.00065 0.05178 -0.07807 -0.02635 3.05890 D17 -0.02743 0.00083 0.02480 0.04160 0.06635 0.03892 D18 3.12837 0.00049 0.00431 0.07259 0.07683 -3.07799 D19 -3.12086 -0.00061 -0.01519 -0.04350 -0.05864 3.10368 D20 0.03493 -0.00095 -0.03568 -0.01252 -0.04816 -0.01322 D21 -0.00475 0.00005 -0.00187 0.02586 0.02401 0.01926 D22 -3.13159 -0.00043 -0.01168 -0.01010 -0.02174 3.12986 D23 3.12262 0.00038 0.01867 -0.00516 0.01348 3.13611 D24 -0.00422 -0.00009 0.00886 -0.04112 -0.03227 -0.03648 D25 0.02240 -0.00055 -0.00924 -0.08775 -0.09700 -0.07460 D26 -3.12021 -0.00041 -0.02342 -0.00457 -0.02789 3.13508 D27 -3.13471 -0.00006 0.00108 -0.04985 -0.04880 3.09967 D28 0.00585 0.00008 -0.01310 0.03334 0.02031 0.02617 D29 3.13586 0.00033 -0.01871 0.05269 0.03397 -3.11336 D30 0.00944 -0.00016 -0.02880 0.01567 -0.01313 -0.00369 D31 3.14149 -0.00034 -0.00611 0.01001 0.00385 -3.13785 D32 -0.01569 0.00049 0.01268 -0.00086 0.01188 -0.00381 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.137849 0.001800 NO RMS Displacement 0.040062 0.001200 NO Predicted change in Energy=-3.162336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095567 -1.259271 -0.133855 2 6 0 -0.226610 -0.267847 -1.127192 3 6 0 0.218122 1.045348 -0.860901 4 6 0 0.739544 1.375450 0.396499 5 6 0 0.865198 0.379642 1.388816 6 6 0 0.487388 -0.947471 1.103140 7 16 0 1.574776 0.882125 3.007312 8 6 0 -0.841638 -0.553707 -2.442870 9 8 0 -1.079430 0.282726 -3.334689 10 8 0 -1.141208 -1.901815 -2.620851 11 1 0 -0.402732 -2.276063 -0.354707 12 1 0 0.083013 1.808096 -1.622209 13 1 0 1.024536 2.401280 0.612905 14 1 0 0.585669 -1.723465 1.858111 15 1 0 1.541163 -0.357152 3.606105 16 1 0 -1.543226 -2.041876 -3.507615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409543 0.000000 3 C 2.436855 1.411799 0.000000 4 C 2.814328 2.440392 1.400680 0.000000 5 C 2.434673 2.818081 2.433742 1.411423 0.000000 6 C 1.402574 2.438454 2.810922 2.441082 1.409106 7 S 4.152416 4.654197 4.102465 2.785197 1.837259 8 C 2.527052 1.480198 2.486502 3.779392 4.297238 9 O 3.686608 2.429707 2.895662 4.292375 5.109058 10 O 2.773332 2.395278 3.692014 4.835503 5.030719 11 H 1.084893 2.158862 3.416645 3.899058 3.420569 12 H 3.414063 2.156489 1.086108 2.166425 3.423239 13 H 3.900246 3.423089 2.158925 1.086452 2.171278 14 H 2.155804 3.419160 3.898005 3.429761 2.172886 15 H 4.180910 5.053424 4.865345 3.734444 2.432316 16 H 3.753723 3.247625 4.431522 5.668444 5.969865 6 7 8 9 10 6 C 0.000000 7 S 2.855820 0.000000 8 C 3.807302 6.132305 0.000000 9 O 4.864424 6.901092 1.245595 0.000000 10 O 4.175069 6.841280 1.392412 2.299043 0.000000 11 H 2.163976 5.018752 2.742184 3.985676 2.412637 12 H 3.896690 4.951287 2.665817 2.571112 4.032299 13 H 3.426804 2.888560 4.642447 4.949590 5.802089 14 H 1.087110 3.014647 4.680169 5.810553 4.803646 15 H 2.779164 1.376768 6.504343 7.446581 6.953853 16 H 5.155596 7.792047 1.959733 2.376717 0.983660 11 12 13 14 15 11 H 0.000000 12 H 4.303820 0.000000 13 H 4.985068 2.496811 0.000000 14 H 2.485733 4.983695 4.330896 0.000000 15 H 4.811339 5.843780 4.103059 2.415629 0.000000 16 H 3.361011 4.584942 6.581315 5.781401 7.934530 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.433387 -1.186617 0.015950 2 6 0 -1.123342 0.041949 -0.021446 3 6 0 -0.391695 1.248185 -0.074966 4 6 0 1.008440 1.229658 -0.040560 5 6 0 1.694291 -0.003238 0.000537 6 6 0 0.968595 -1.210982 -0.016727 7 16 0 3.530616 0.049975 0.024984 8 6 0 -2.601373 0.111777 0.017743 9 8 0 -3.281464 1.153251 0.083414 10 8 0 -3.205845 -1.141392 -0.036966 11 1 0 -0.998151 -2.112915 0.018200 12 1 0 -0.933513 2.189487 -0.071361 13 1 0 1.562686 2.163927 -0.022341 14 1 0 1.486992 -2.166199 0.008474 15 1 0 3.745698 -1.309889 0.024139 16 1 0 -4.184270 -1.043266 -0.011630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7288734 0.5421775 0.4735848 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.8564400093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.850933424 A.U. after 17 cycles Convg = 0.5486D-08 -V/T = 2.0207 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. 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 0.006281509 -0.003373266 -0.001775775 2 6 -0.000694611 0.000189471 -0.000858583 3 6 -0.006086026 0.003084451 0.002341998 4 6 -0.000702961 0.001211047 -0.000330977 5 6 0.004826054 -0.000908454 -0.000691206 6 6 -0.006539896 0.000058757 0.002617778 7 16 -0.000251168 0.000060245 -0.000041400 8 6 0.001675250 0.000560943 -0.000693116 9 8 0.000308168 -0.000451998 0.000408137 10 8 -0.000704644 -0.000146775 -0.000155756 11 1 -0.001400072 0.000291464 0.000753018 12 1 0.001791707 -0.000118418 -0.000546084 13 1 0.001201228 -0.000107991 -0.000568013 14 1 0.000779219 -0.000379795 -0.000353304 15 1 -0.000275083 0.000282457 -0.000233068 16 1 -0.000208674 -0.000252140 0.000126351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006539896 RMS 0.002027794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002230858 RMS 0.000818487 Search for a local minimum. Step number 17 out of a maximum of 81 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 12 11 14 13 15 16 17 DE= 4.21D-04 DEPred=-3.16D-04 R=-1.33D+00 Trust test=-1.33D+00 RLast= 2.75D-01 DXMaxT set to 1.74D-01 ITU= -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00208 0.00239 0.00241 0.00241 0.00302 Eigenvalues --- 0.00451 0.00583 0.01251 0.01375 0.02251 Eigenvalues --- 0.02454 0.02950 0.06173 0.15172 0.15919 Eigenvalues --- 0.15977 0.16005 0.16046 0.16291 0.21012 Eigenvalues --- 0.22074 0.23028 0.23787 0.24848 0.24926 Eigenvalues --- 0.25145 0.26246 0.27386 0.27831 0.28176 Eigenvalues --- 0.28476 0.28524 0.28677 0.35461 0.36815 Eigenvalues --- 0.37223 0.37232 0.37290 0.40259 0.43472 Eigenvalues --- 0.55020 0.80501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.32145708D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.13771 0.38110 0.48119 Iteration 1 RMS(Cart)= 0.03262820 RMS(Int)= 0.00084194 Iteration 2 RMS(Cart)= 0.00137725 RMS(Int)= 0.00008256 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00008256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66365 0.00199 0.00231 0.00108 0.00340 2.66705 R2 2.65048 0.00011 -0.00001 0.00090 0.00092 2.65140 R3 2.05015 -0.00003 -0.00051 0.00080 0.00029 2.05044 R4 2.66791 0.00167 0.00241 0.00081 0.00320 2.67112 R5 2.79717 -0.00011 -0.00024 -0.00082 -0.00107 2.79610 R6 2.64690 -0.00021 -0.00091 0.00094 0.00001 2.64691 R7 2.05245 0.00008 0.00000 0.00036 0.00036 2.05281 R8 2.66720 0.00130 0.00223 0.00022 0.00243 2.66964 R9 2.05310 0.00010 0.00022 0.00028 0.00050 2.05360 R10 2.66282 0.00161 0.00076 0.00248 0.00325 2.66608 R11 3.47192 -0.00035 -0.00247 0.00110 -0.00136 3.47055 R12 2.05434 0.00010 0.00022 0.00016 0.00038 2.05472 R13 2.60171 -0.00035 -0.00102 0.00072 -0.00030 2.60142 R14 2.35383 -0.00066 -0.00155 0.00020 -0.00135 2.35249 R15 2.63128 0.00059 0.00417 -0.00298 0.00119 2.63247 R16 1.85885 0.00001 -0.00025 0.00063 0.00038 1.85923 A1 2.09879 -0.00039 -0.00028 -0.00021 -0.00047 2.09833 A2 2.08223 0.00046 0.00095 0.00075 0.00176 2.08400 A3 2.10084 0.00000 0.00042 -0.00045 0.00002 2.10086 A4 2.08522 0.00042 0.00094 0.00040 0.00133 2.08655 A5 2.12844 -0.00019 0.00101 -0.00237 -0.00127 2.12717 A6 2.06937 -0.00023 -0.00185 0.00178 0.00003 2.06940 A7 2.10111 -0.00013 -0.00036 0.00061 0.00019 2.10129 A8 2.07354 0.00044 0.00171 0.00077 0.00257 2.07611 A9 2.10604 -0.00016 0.00036 -0.00073 -0.00028 2.10575 A10 2.09210 -0.00014 -0.00002 -0.00056 -0.00055 2.09154 A11 2.09322 -0.00010 0.00014 -0.00049 -0.00016 2.09306 A12 2.09760 0.00026 -0.00001 0.00069 0.00087 2.09847 A13 2.09217 0.00055 0.00138 0.00049 0.00196 2.09413 A14 2.04966 -0.00064 -0.00348 0.00132 -0.00199 2.04767 A15 2.14091 0.00011 0.00244 -0.00223 0.00038 2.14129 A16 2.09395 -0.00012 0.00058 -0.00049 0.00036 2.09431 A17 2.08447 -0.00004 0.00009 -0.00006 0.00035 2.08482 A18 2.10278 0.00028 0.00091 0.00004 0.00126 2.10404 A19 1.69867 -0.00050 0.00059 -0.00487 -0.00428 1.69439 A20 2.19696 -0.00010 0.00117 -0.00176 -0.00055 2.19640 A21 1.97141 0.00014 0.00038 -0.00029 0.00013 1.97154 A22 2.11479 -0.00004 -0.00163 0.00204 0.00045 2.11524 A23 1.91879 0.00054 0.00060 0.00127 0.00187 1.92066 D1 -0.01391 0.00044 0.01179 0.00782 0.01960 0.00570 D2 -3.13628 0.00026 -0.00726 0.01984 0.01260 -3.12368 D3 -3.10051 -0.00105 -0.04219 0.00609 -0.03609 -3.13660 D4 0.06030 -0.00124 -0.06124 0.01812 -0.04310 0.01720 D5 0.07192 -0.00223 -0.07094 -0.00513 -0.07605 -0.00413 D6 -3.13705 -0.00025 -0.00066 -0.01370 -0.01432 3.13182 D7 -3.12525 -0.00071 -0.01640 -0.00335 -0.01975 3.13818 D8 -0.05103 0.00127 0.05387 -0.01192 0.04197 -0.00906 D9 -0.04170 0.00136 0.04245 0.00606 0.04855 0.00684 D10 -3.10788 -0.00097 -0.03152 -0.00366 -0.03523 3.14008 D11 3.08132 0.00154 0.06086 -0.00560 0.05531 3.13663 D12 0.01514 -0.00079 -0.01312 -0.01532 -0.02847 -0.01333 D13 3.04783 0.00033 0.07463 0.02109 0.09575 -3.13961 D14 -0.10174 0.00095 0.08343 0.01962 0.10305 0.00130 D15 -0.07471 0.00014 0.05577 0.03302 0.08879 0.01408 D16 3.05890 0.00076 0.06457 0.03155 0.09609 -3.12819 D17 0.03892 -0.00141 -0.03717 -0.02260 -0.05973 -0.02081 D18 -3.07799 -0.00185 -0.06276 -0.00605 -0.06876 3.13644 D19 3.10368 0.00099 0.03828 -0.01263 0.02561 3.12929 D20 -0.01322 0.00055 0.01268 0.00392 0.01657 0.00335 D21 0.01926 -0.00037 -0.02222 0.02527 0.00305 0.02232 D22 3.12986 0.00054 0.00931 0.01049 0.01984 -3.13348 D23 3.13611 0.00007 0.00346 0.00866 0.01210 -3.13498 D24 -0.03648 0.00097 0.03499 -0.00612 0.02889 -0.00759 D25 -0.07460 0.00215 0.07617 -0.01145 0.06473 -0.00987 D26 3.13508 0.00016 0.00512 -0.00279 0.00235 3.13743 D27 3.09967 0.00121 0.04296 0.00406 0.04704 -3.13647 D28 0.02617 -0.00077 -0.02810 0.01272 -0.01534 0.01083 D29 -3.11336 -0.00076 -0.04442 0.01957 -0.02486 -3.13821 D30 -0.00369 0.00017 -0.01196 0.00440 -0.00755 -0.01124 D31 -3.13785 -0.00047 -0.00826 0.00629 -0.00200 -3.13985 D32 -0.00381 0.00012 0.00001 0.00487 0.00491 0.00110 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.167222 0.001800 NO RMS Displacement 0.032580 0.001200 NO Predicted change in Energy=-6.761737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072210 -1.266341 -0.143729 2 6 0 -0.229766 -0.265848 -1.126625 3 6 0 0.170641 1.059653 -0.842573 4 6 0 0.728022 1.380362 0.401772 5 6 0 0.868071 0.378929 1.388316 6 6 0 0.471815 -0.946043 1.109277 7 16 0 1.595299 0.878295 2.999104 8 6 0 -0.819666 -0.558223 -2.451710 9 8 0 -0.990940 0.263728 -3.370836 10 8 0 -1.187250 -1.893661 -2.600227 11 1 0 -0.376057 -2.283995 -0.365953 12 1 0 0.046285 1.821723 -1.606661 13 1 0 1.037640 2.400961 0.610255 14 1 0 0.579071 -1.724837 1.860423 15 1 0 1.539678 -0.358449 3.601122 16 1 0 -1.571633 -2.040253 -3.493953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411345 0.000000 3 C 2.440821 1.413494 0.000000 4 C 2.818328 2.441999 1.400686 0.000000 5 C 2.436842 2.818849 2.434473 1.412710 0.000000 6 C 1.403060 2.440111 2.814826 2.445070 1.410827 7 S 4.154208 4.654198 4.101344 2.783950 1.836537 8 C 2.527231 1.479634 2.487480 3.780980 4.297966 9 O 3.687735 2.428234 2.893939 4.293515 5.110647 10 O 2.769698 2.395423 3.695305 4.837301 5.029660 11 H 1.085047 2.161699 3.421408 3.903319 3.422934 12 H 3.419115 2.159767 1.086299 2.166418 3.424452 13 H 3.905043 3.425630 2.159051 1.086716 2.173188 14 H 2.156621 3.421305 3.902101 3.433964 2.175371 15 H 4.176884 5.048871 4.861245 3.730696 2.427199 16 H 3.751161 3.248594 4.435623 5.671480 5.970020 6 7 8 9 10 6 C 0.000000 7 S 2.856899 0.000000 8 C 3.807750 6.132456 0.000000 9 O 4.865656 6.902352 1.244881 0.000000 10 O 4.172637 6.839505 1.393043 2.299282 0.000000 11 H 2.164557 5.020949 2.743257 3.987266 2.408812 12 H 3.901016 4.950007 2.669855 2.572061 4.038918 13 H 3.430979 2.887230 4.645642 4.952978 5.805265 14 H 1.087311 3.017550 4.681020 5.812521 4.800603 15 H 2.773966 1.376610 6.499476 7.443072 6.946203 16 H 5.153902 7.791481 1.961667 2.379221 0.983863 11 12 13 14 15 11 H 0.000000 12 H 4.309832 0.000000 13 H 4.990024 2.496601 0.000000 14 H 2.486298 4.988249 4.335368 0.000000 15 H 4.807853 5.839895 4.100204 2.412429 0.000000 16 H 3.357558 4.592863 6.586138 5.778786 7.927724 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434951 -1.188309 0.015331 2 6 0 1.123664 0.043579 0.010699 3 6 0 0.390561 1.252081 0.003711 4 6 0 -1.009959 1.231438 0.009648 5 6 0 -1.694749 -0.004142 -0.002798 6 6 0 -0.967857 -1.213266 0.006112 7 16 0 -3.530496 0.049498 -0.007239 8 6 0 2.601634 0.112486 -0.002411 9 8 0 3.282839 1.154447 -0.005212 10 8 0 3.204161 -1.143482 -0.011008 11 1 0 1.000049 -2.114532 0.025409 12 1 0 0.930525 2.194673 0.001631 13 1 0 -1.565891 2.165190 0.009062 14 1 0 -1.485519 -2.169425 0.000564 15 1 0 -3.740020 -1.311053 -0.014875 16 1 0 4.183330 -1.047744 -0.017954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7229047 0.5423428 0.4733919 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7193646307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851552373 A.U. after 17 cycles Convg = 0.4370D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 0.000173679 -0.000335805 0.000559594 2 6 -0.000932139 0.000267011 0.000548154 3 6 0.001313161 0.000029993 -0.000447371 4 6 -0.001744563 0.000391451 0.000320261 5 6 0.001574759 -0.000489721 -0.000653967 6 6 -0.000601782 0.000083625 -0.000028085 7 16 -0.000301096 -0.000364253 0.000078381 8 6 0.000753276 0.000068771 0.000017128 9 8 -0.000225868 0.000158181 -0.000294422 10 8 -0.000174252 -0.000163695 -0.000440888 11 1 -0.000179390 0.000251054 0.000158126 12 1 -0.000049445 -0.000058148 0.000104960 13 1 0.000020111 -0.000103841 -0.000073317 14 1 0.000199290 -0.000015645 -0.000160197 15 1 0.000090178 0.000306261 0.000045859 16 1 0.000084080 -0.000025240 0.000265783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744563 RMS 0.000501177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000588342 RMS 0.000209689 Search for a local minimum. Step number 18 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 DE= -6.19D-04 DEPred=-6.76D-04 R= 9.15D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.9265D-01 8.1754D-01 Trust test= 9.15D-01 RLast= 2.73D-01 DXMaxT set to 2.93D-01 ITU= 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00194 0.00235 0.00238 0.00279 0.00304 Eigenvalues --- 0.00594 0.01207 0.01292 0.01623 0.02171 Eigenvalues --- 0.02699 0.02973 0.06031 0.15568 0.15949 Eigenvalues --- 0.15981 0.16001 0.16079 0.16301 0.21534 Eigenvalues --- 0.22098 0.23066 0.23608 0.24884 0.24985 Eigenvalues --- 0.25163 0.26183 0.27337 0.27869 0.28025 Eigenvalues --- 0.28430 0.28575 0.28762 0.34807 0.36968 Eigenvalues --- 0.37225 0.37234 0.37277 0.39147 0.46479 Eigenvalues --- 0.55078 0.80169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.75059312D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14853 0.09082 0.28264 0.47801 Iteration 1 RMS(Cart)= 0.01739814 RMS(Int)= 0.00014940 Iteration 2 RMS(Cart)= 0.00018608 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66705 0.00036 -0.00055 0.00170 0.00116 2.66821 R2 2.65140 -0.00041 -0.00140 -0.00065 -0.00203 2.64936 R3 2.05044 -0.00022 -0.00080 0.00074 -0.00005 2.05039 R4 2.67112 -0.00002 -0.00034 0.00087 0.00052 2.67164 R5 2.79610 0.00022 0.00097 -0.00043 0.00054 2.79664 R6 2.64691 -0.00036 -0.00152 -0.00059 -0.00212 2.64479 R7 2.05281 -0.00011 -0.00039 0.00031 -0.00008 2.05273 R8 2.66964 0.00013 0.00013 0.00022 0.00035 2.66998 R9 2.05360 -0.00011 -0.00030 0.00019 -0.00011 2.05348 R10 2.66608 -0.00012 -0.00198 0.00284 0.00087 2.66694 R11 3.47055 0.00001 -0.00115 0.00174 0.00059 3.47114 R12 2.05472 -0.00008 -0.00020 0.00009 -0.00011 2.05461 R13 2.60142 -0.00026 -0.00096 0.00039 -0.00057 2.60084 R14 2.35249 0.00035 -0.00023 0.00053 0.00030 2.35278 R15 2.63247 0.00023 0.00303 -0.00356 -0.00053 2.63194 R16 1.85923 -0.00027 -0.00064 0.00045 -0.00020 1.85904 A1 2.09833 -0.00002 0.00001 -0.00057 -0.00054 2.09779 A2 2.08400 0.00003 -0.00034 0.00115 0.00087 2.08487 A3 2.10086 -0.00001 0.00016 -0.00057 -0.00037 2.10049 A4 2.08655 0.00005 -0.00004 0.00089 0.00083 2.08738 A5 2.12717 0.00022 0.00180 -0.00274 -0.00090 2.12628 A6 2.06940 -0.00026 -0.00175 0.00184 0.00013 2.06953 A7 2.10129 -0.00012 -0.00073 0.00009 -0.00051 2.10079 A8 2.07611 0.00007 -0.00022 0.00096 0.00096 2.07707 A9 2.10575 0.00006 0.00040 -0.00104 -0.00042 2.10533 A10 2.09154 0.00007 0.00054 -0.00053 -0.00010 2.09145 A11 2.09306 -0.00007 0.00010 -0.00055 -0.00046 2.09260 A12 2.09847 0.00000 -0.00069 0.00127 0.00056 2.09903 A13 2.09413 0.00007 -0.00034 0.00117 0.00078 2.09491 A14 2.04767 -0.00010 -0.00192 0.00165 -0.00027 2.04740 A15 2.14129 0.00003 0.00227 -0.00271 -0.00043 2.14086 A16 2.09431 -0.00004 0.00016 -0.00069 -0.00044 2.09388 A17 2.08482 -0.00002 -0.00045 0.00012 -0.00021 2.08461 A18 2.10404 0.00005 0.00000 0.00051 0.00063 2.10467 A19 1.69439 0.00050 0.00468 -0.00492 -0.00024 1.69415 A20 2.19640 0.00014 0.00222 -0.00183 0.00042 2.19683 A21 1.97154 0.00006 -0.00045 -0.00038 -0.00080 1.97075 A22 2.11524 -0.00020 -0.00187 0.00220 0.00036 2.11560 A23 1.92066 0.00014 -0.00096 0.00182 0.00086 1.92153 D1 0.00570 -0.00017 -0.00403 -0.01642 -0.02047 -0.01477 D2 -3.12368 -0.00039 -0.01592 -0.01532 -0.03124 3.12826 D3 -3.13660 -0.00006 -0.00515 -0.00534 -0.01049 3.13610 D4 0.01720 -0.00028 -0.01704 -0.00424 -0.02126 -0.00405 D5 -0.00413 0.00014 0.00195 0.01281 0.01476 0.01063 D6 3.13182 0.00022 0.01264 0.00062 0.01327 -3.13809 D7 3.13818 0.00003 0.00306 0.00162 0.00468 -3.14033 D8 -0.00906 0.00011 0.01375 -0.01057 0.00320 -0.00586 D9 0.00684 -0.00019 -0.00716 0.00313 -0.00403 0.00281 D10 3.14008 0.00005 0.00244 0.00345 0.00587 -3.13724 D11 3.13663 0.00002 0.00433 0.00203 0.00638 -3.14018 D12 -0.01333 0.00027 0.01394 0.00236 0.01629 0.00296 D13 -3.13961 0.00000 -0.01178 0.03405 0.02228 -3.11733 D14 0.00130 0.00007 -0.00845 0.02666 0.01821 0.01951 D15 0.01408 -0.00023 -0.02354 0.03514 0.01161 0.02569 D16 -3.12819 -0.00015 -0.02021 0.02776 0.00754 -3.12065 D17 -0.02081 0.00057 0.02030 0.01367 0.03398 0.01318 D18 3.13644 0.00012 0.00357 -0.00065 0.00294 3.13938 D19 3.12929 0.00032 0.01060 0.01333 0.02391 -3.12998 D20 0.00335 -0.00013 -0.00613 -0.00099 -0.00713 -0.00378 D21 0.02232 -0.00059 -0.02237 -0.01729 -0.03966 -0.01735 D22 -3.13348 -0.00020 -0.00974 -0.00833 -0.01805 3.13165 D23 -3.13498 -0.00014 -0.00557 -0.00294 -0.00851 3.13970 D24 -0.00759 0.00025 0.00706 0.00603 0.01310 0.00551 D25 -0.00987 0.00023 0.01125 0.00408 0.01533 0.00545 D26 3.13743 0.00016 0.00041 0.01641 0.01683 -3.12893 D27 -3.13647 -0.00017 -0.00207 -0.00543 -0.00749 3.13923 D28 0.01083 -0.00025 -0.01291 0.00691 -0.00598 0.00485 D29 -3.13821 -0.00020 -0.01970 0.00968 -0.01002 3.13495 D30 -0.01124 0.00020 -0.00671 0.01894 0.01222 0.00098 D31 -3.13985 -0.00005 -0.00613 0.00900 0.00285 -3.13700 D32 0.00110 0.00003 -0.00304 0.00201 -0.00101 0.00010 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.072944 0.001800 NO RMS Displacement 0.017399 0.001200 NO Predicted change in Energy=-6.707469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090915 -1.262451 -0.136290 2 6 0 -0.239276 -0.262871 -1.122421 3 6 0 0.163606 1.062413 -0.839484 4 6 0 0.709734 1.384784 0.408154 5 6 0 0.874187 0.377240 1.384925 6 6 0 0.468986 -0.946279 1.109545 7 16 0 1.612336 0.873942 2.991918 8 6 0 -0.810091 -0.559952 -2.455114 9 8 0 -0.952339 0.254650 -3.385874 10 8 0 -1.190602 -1.892152 -2.597378 11 1 0 -0.405634 -2.277714 -0.354135 12 1 0 0.041346 1.824647 -1.603685 13 1 0 1.018760 2.405476 0.616745 14 1 0 0.580491 -1.726266 1.858748 15 1 0 1.567651 -0.365278 3.589042 16 1 0 -1.559240 -2.044190 -3.496696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411958 0.000000 3 C 2.442182 1.413770 0.000000 4 C 2.818742 2.440911 1.399563 0.000000 5 C 2.436001 2.817148 2.433594 1.412894 0.000000 6 C 1.401983 2.439334 2.815460 2.446173 1.411285 7 S 4.153424 4.652806 4.100486 2.784150 1.836847 8 C 2.527383 1.479918 2.488054 3.780234 4.296629 9 O 3.688284 2.428890 2.895154 4.293522 5.109965 10 O 2.768174 2.394801 3.695067 4.835577 5.027149 11 H 1.085018 2.162760 3.422872 3.903719 3.422141 12 H 3.420660 2.160578 1.086256 2.165113 3.423507 13 H 3.905397 3.424534 2.157710 1.086656 2.173648 14 H 2.155478 3.420659 3.902689 3.435048 2.176121 15 H 4.175387 5.047113 4.860194 3.730521 2.427006 16 H 3.749589 3.248474 4.436210 5.670446 5.967840 6 7 8 9 10 6 C 0.000000 7 S 2.857234 0.000000 8 C 3.806847 6.131425 0.000000 9 O 4.865304 6.901979 1.245039 0.000000 10 O 4.170154 6.837249 1.392761 2.299402 0.000000 11 H 2.163339 5.020081 2.743795 3.987881 2.407691 12 H 3.901605 4.948880 2.671365 2.574588 4.039767 13 H 3.432108 2.887798 4.644866 4.953004 5.803574 14 H 1.087253 3.018255 4.680109 5.812026 4.798057 15 H 2.773542 1.376307 6.497952 7.442050 6.943421 16 H 5.151365 7.789513 1.961907 2.380184 0.983759 11 12 13 14 15 11 H 0.000000 12 H 4.311675 0.000000 13 H 4.990369 2.494596 0.000000 14 H 2.484630 4.988798 4.336582 0.000000 15 H 4.806236 5.838646 4.100354 2.412611 0.000000 16 H 3.355746 4.594918 6.585288 5.775838 7.924889 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434685 -1.188783 -0.003779 2 6 0 1.122926 0.044079 -0.004245 3 6 0 0.389963 1.252968 -0.014166 4 6 0 -1.009429 1.231873 -0.020089 5 6 0 -1.693808 -0.004045 0.000016 6 6 0 -0.967049 -1.213806 0.004804 7 16 0 -3.529863 0.049430 0.006948 8 6 0 2.601235 0.112628 0.003596 9 8 0 3.283116 1.154048 0.028226 10 8 0 3.202471 -1.143555 -0.013843 11 1 0 0.999563 -2.115158 -0.001348 12 1 0 0.929217 2.195908 -0.018573 13 1 0 -1.565186 2.165643 -0.025619 14 1 0 -1.484441 -2.170055 0.008376 15 1 0 -3.738861 -1.310873 0.017732 16 1 0 4.181696 -1.049770 -0.003625 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7204543 0.5425909 0.4735549 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7446368400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851558083 A.U. after 12 cycles Convg = 0.4910D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 0.000744582 -0.000219207 -0.000707155 2 6 -0.000655600 -0.000009594 0.000227700 3 6 -0.000576622 -0.000236403 -0.000601799 4 6 0.001669112 -0.000294928 0.000049440 5 6 -0.000937219 -0.000002743 0.000514180 6 6 -0.000268454 0.000709405 0.000681044 7 16 -0.000078152 -0.000345992 -0.000174401 8 6 0.000674474 0.000359333 0.000168580 9 8 -0.000371021 0.000068792 -0.000052496 10 8 -0.000285036 -0.000338771 -0.000448795 11 1 -0.000047289 0.000261720 -0.000038342 12 1 -0.000043958 -0.000156508 -0.000019348 13 1 -0.000220565 -0.000037025 0.000158856 14 1 0.000244711 0.000037391 -0.000064157 15 1 0.000098941 0.000188966 0.000117187 16 1 0.000052095 0.000015562 0.000189505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669112 RMS 0.000434001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000765208 RMS 0.000238864 Search for a local minimum. Step number 19 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 DE= -5.71D-06 DEPred=-6.71D-05 R= 8.51D-02 Trust test= 8.51D-02 RLast= 9.26D-02 DXMaxT set to 1.46D-01 ITU= -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00209 0.00238 0.00251 0.00281 0.00568 Eigenvalues --- 0.00619 0.01278 0.01609 0.01867 0.02485 Eigenvalues --- 0.02692 0.03053 0.06293 0.15610 0.15912 Eigenvalues --- 0.15972 0.16001 0.16066 0.16742 0.21479 Eigenvalues --- 0.22085 0.23054 0.23564 0.24900 0.24983 Eigenvalues --- 0.25320 0.26359 0.27338 0.27859 0.28064 Eigenvalues --- 0.28413 0.28599 0.29167 0.34697 0.37051 Eigenvalues --- 0.37229 0.37243 0.37296 0.39131 0.46423 Eigenvalues --- 0.55118 0.79858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.33436013D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22860 0.24072 0.06141 0.17746 0.29180 Iteration 1 RMS(Cart)= 0.00952632 RMS(Int)= 0.00008606 Iteration 2 RMS(Cart)= 0.00009261 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66821 -0.00014 -0.00127 0.00156 0.00028 2.66850 R2 2.64936 0.00063 0.00074 -0.00001 0.00073 2.65009 R3 2.05039 -0.00022 -0.00045 -0.00002 -0.00047 2.04992 R4 2.67164 -0.00033 -0.00065 0.00075 0.00010 2.67174 R5 2.79664 0.00008 0.00017 -0.00023 -0.00006 2.79658 R6 2.64479 0.00077 0.00074 0.00004 0.00079 2.64558 R7 2.05273 -0.00009 -0.00018 -0.00008 -0.00026 2.05247 R8 2.66998 -0.00011 -0.00021 0.00056 0.00035 2.67034 R9 2.05348 -0.00007 -0.00010 -0.00011 -0.00021 2.05328 R10 2.66694 -0.00051 -0.00191 0.00156 -0.00035 2.66659 R11 3.47114 -0.00008 -0.00115 0.00052 -0.00063 3.47051 R12 2.05461 -0.00005 -0.00003 -0.00013 -0.00017 2.05444 R13 2.60084 -0.00012 -0.00013 -0.00057 -0.00070 2.60014 R14 2.35278 0.00013 -0.00037 0.00060 0.00023 2.35301 R15 2.63194 0.00040 0.00225 -0.00124 0.00101 2.63295 R16 1.85904 -0.00020 -0.00024 -0.00017 -0.00041 1.85862 A1 2.09779 0.00015 0.00043 -0.00032 0.00013 2.09792 A2 2.08487 -0.00020 -0.00090 0.00047 -0.00046 2.08440 A3 2.10049 0.00005 0.00039 -0.00005 0.00031 2.10081 A4 2.08738 -0.00021 -0.00069 0.00054 -0.00011 2.08727 A5 2.12628 0.00046 0.00182 -0.00068 0.00112 2.12740 A6 2.06953 -0.00026 -0.00117 0.00015 -0.00103 2.06850 A7 2.10079 0.00003 -0.00004 -0.00023 -0.00011 2.10068 A8 2.07707 -0.00016 -0.00092 0.00036 -0.00045 2.07661 A9 2.10533 0.00013 0.00058 -0.00014 0.00055 2.10588 A10 2.09145 0.00011 0.00041 -0.00010 0.00029 2.09174 A11 2.09260 0.00004 0.00043 -0.00022 0.00011 2.09271 A12 2.09903 -0.00014 -0.00087 0.00055 -0.00041 2.09863 A13 2.09491 -0.00017 -0.00082 0.00054 -0.00020 2.09471 A14 2.04740 0.00002 -0.00093 0.00043 -0.00050 2.04689 A15 2.14086 0.00015 0.00171 -0.00099 0.00072 2.14158 A16 2.09388 0.00009 0.00043 -0.00037 0.00018 2.09405 A17 2.08461 0.00004 -0.00011 0.00003 -0.00003 2.08459 A18 2.10467 -0.00013 -0.00051 0.00033 -0.00013 2.10454 A19 1.69415 0.00055 0.00307 -0.00059 0.00248 1.69663 A20 2.19683 -0.00001 0.00101 -0.00048 0.00055 2.19737 A21 1.97075 0.00031 0.00037 -0.00020 0.00020 1.97094 A22 2.11560 -0.00031 -0.00143 0.00068 -0.00073 2.11487 A23 1.92153 0.00004 -0.00127 0.00111 -0.00016 1.92136 D1 -0.01477 0.00039 0.01307 0.00508 0.01814 0.00336 D2 3.12826 0.00031 0.01414 -0.00385 0.01028 3.13854 D3 3.13610 0.00007 0.00503 -0.00774 -0.00271 3.13339 D4 -0.00405 -0.00001 0.00610 -0.01667 -0.01057 -0.01462 D5 0.01063 -0.00031 -0.00976 -0.00483 -0.01459 -0.00397 D6 -3.13809 -0.00013 -0.00242 -0.00509 -0.00751 3.13759 D7 -3.14033 0.00001 -0.00166 0.00810 0.00644 -3.13388 D8 -0.00586 0.00020 0.00568 0.00785 0.01353 0.00767 D9 0.00281 -0.00005 -0.00138 -0.00250 -0.00387 -0.00106 D10 -3.13724 -0.00012 -0.00285 0.00328 0.00042 -3.13681 D11 -3.14018 0.00003 -0.00242 0.00614 0.00372 -3.13645 D12 0.00296 -0.00004 -0.00389 0.01192 0.00802 0.01098 D13 -3.11733 -0.00023 -0.02520 0.00701 -0.01817 -3.13551 D14 0.01951 0.00005 -0.02014 0.00611 -0.01403 0.00548 D15 0.02569 -0.00031 -0.02412 -0.00183 -0.02595 -0.00026 D16 -3.12065 -0.00003 -0.01907 -0.00273 -0.02181 3.14072 D17 0.01318 -0.00037 -0.01350 -0.00031 -0.01380 -0.00062 D18 3.13938 0.00008 0.00028 0.01684 0.01713 -3.12667 D19 -3.12998 -0.00030 -0.01197 -0.00619 -0.01817 3.13503 D20 -0.00378 0.00014 0.00182 0.01096 0.01276 0.00898 D21 -0.01735 0.00045 0.01679 0.00057 0.01737 0.00003 D22 3.13165 0.00022 0.00787 0.00230 0.01017 -3.14136 D23 3.13970 0.00001 0.00297 -0.01664 -0.01367 3.12603 D24 0.00551 -0.00023 -0.00595 -0.01491 -0.02088 -0.01536 D25 0.00545 -0.00011 -0.00518 0.00199 -0.00318 0.00227 D26 -3.12893 -0.00030 -0.01262 0.00225 -0.01036 -3.13928 D27 3.13923 0.00014 0.00424 0.00018 0.00442 -3.13954 D28 0.00485 -0.00005 -0.00320 0.00044 -0.00275 0.00209 D29 3.13495 0.00013 -0.00419 0.00817 0.00397 3.13893 D30 0.00098 -0.00011 -0.01337 0.00993 -0.00344 -0.00246 D31 -3.13700 -0.00015 -0.00594 0.00264 -0.00331 -3.14031 D32 0.00010 0.00011 -0.00119 0.00179 0.00062 0.00071 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.052426 0.001800 NO RMS Displacement 0.009526 0.001200 NO Predicted change in Energy=-3.596078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085401 -1.264380 -0.138203 2 6 0 -0.240313 -0.263488 -1.122207 3 6 0 0.169182 1.060402 -0.841984 4 6 0 0.724052 1.380970 0.402725 5 6 0 0.875233 0.376488 1.385048 6 6 0 0.467477 -0.946265 1.110704 7 16 0 1.610615 0.874959 2.992384 8 6 0 -0.815519 -0.558285 -2.453484 9 8 0 -0.980082 0.262035 -3.375667 10 8 0 -1.177458 -1.895259 -2.604397 11 1 0 -0.407549 -2.277636 -0.353283 12 1 0 0.041325 1.823323 -1.604386 13 1 0 1.023411 2.403633 0.615159 14 1 0 0.577583 -1.725767 1.860490 15 1 0 1.558898 -0.360223 3.596411 16 1 0 -1.552453 -2.044507 -3.501311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412107 0.000000 3 C 2.442280 1.413824 0.000000 4 C 2.818811 2.441242 1.399980 0.000000 5 C 2.436300 2.817862 2.434321 1.413081 0.000000 6 C 1.402369 2.439886 2.815791 2.446035 1.411100 7 S 4.153771 4.653156 4.100548 2.783590 1.836515 8 C 2.528274 1.479887 2.487311 3.780069 4.297299 9 O 3.689386 2.429303 2.894434 4.293289 5.110744 10 O 2.769966 2.395371 3.695331 4.836548 5.028921 11 H 1.084771 2.162407 3.422565 3.903520 3.422236 12 H 3.420477 2.160231 1.086118 2.165707 3.424245 13 H 3.905296 3.424760 2.158064 1.086547 2.173478 14 H 2.155736 3.421066 3.902933 3.434872 2.175802 15 H 4.179541 5.050929 4.863007 3.732071 2.429046 16 H 3.751178 3.248673 4.435821 5.670791 5.969203 6 7 8 9 10 6 C 0.000000 7 S 2.857331 0.000000 8 C 3.807893 6.131704 0.000000 9 O 4.866512 6.902134 1.245161 0.000000 10 O 4.172335 6.838963 1.393296 2.299507 0.000000 11 H 2.163673 5.020491 2.744714 3.989051 2.409665 12 H 3.901786 4.948975 2.669682 2.572611 4.038973 13 H 3.431682 2.886668 4.644480 4.952486 5.804295 14 H 1.087164 3.018628 4.681252 5.813347 4.800428 15 H 2.777298 1.375936 6.502178 7.446039 6.949388 16 H 5.153342 7.790787 1.962109 2.379818 0.983540 11 12 13 14 15 11 H 0.000000 12 H 4.310988 0.000000 13 H 4.989971 2.495523 0.000000 14 H 2.485122 4.988885 4.336076 0.000000 15 H 4.810766 5.841164 4.100429 2.416839 0.000000 16 H 3.357862 4.593317 6.585314 5.778196 7.930636 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.434407 -1.189560 0.000844 2 6 0 -1.123104 0.043215 0.003672 3 6 0 -0.390329 1.252321 0.002910 4 6 0 1.009493 1.231359 0.000656 5 6 0 1.694348 -0.004672 -0.000103 6 6 0 0.967744 -1.214320 0.001376 7 16 0 3.530042 0.050176 -0.002707 8 6 0 -2.601340 0.112965 -0.000615 9 8 0 -3.283112 1.154884 -0.004670 10 8 0 -3.203985 -1.143257 -0.000495 11 1 0 -0.999246 -2.115635 0.009188 12 1 0 -0.930093 2.194798 0.009646 13 1 0 1.565247 2.164922 0.014135 14 1 0 1.485265 -2.170402 0.002968 15 1 0 3.743424 -1.309108 0.000861 16 1 0 -4.182919 -1.048268 -0.004592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7208076 0.5424339 0.4734184 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.6925333551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851572741 A.U. after 17 cycles Convg = 0.4067D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 -0.001034499 0.000488127 0.000087809 2 6 0.000862471 -0.000225154 -0.000222555 3 6 -0.000486993 -0.000266656 -0.000094659 4 6 -0.000859824 0.000071176 0.000721384 5 6 0.000119289 -0.000177269 -0.000129480 6 6 0.000451029 0.000338595 0.000043512 7 16 -0.000081064 0.000002252 -0.000056419 8 6 -0.000135827 0.000129958 0.000143226 9 8 -0.000023817 -0.000055732 0.000063104 10 8 -0.000056661 -0.000040272 -0.000125127 11 1 0.000413541 -0.000046465 -0.000220262 12 1 0.000182208 -0.000084826 -0.000116254 13 1 0.000616269 -0.000126626 -0.000177511 14 1 0.000051926 0.000018028 0.000032193 15 1 -0.000002484 -0.000020474 0.000045337 16 1 -0.000015564 -0.000004663 0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034499 RMS 0.000320421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000383965 RMS 0.000146330 Search for a local minimum. Step number 20 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 DE= -1.47D-05 DEPred=-3.60D-05 R= 4.08D-01 Trust test= 4.08D-01 RLast= 7.09D-02 DXMaxT set to 1.46D-01 ITU= 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00218 0.00238 0.00275 0.00524 0.00585 Eigenvalues --- 0.01274 0.01316 0.01929 0.01972 0.02522 Eigenvalues --- 0.02906 0.03073 0.06367 0.15459 0.15782 Eigenvalues --- 0.15970 0.16001 0.16060 0.16594 0.21357 Eigenvalues --- 0.22074 0.23037 0.23477 0.24896 0.24943 Eigenvalues --- 0.25289 0.26438 0.27351 0.27822 0.28086 Eigenvalues --- 0.28393 0.28599 0.28891 0.35897 0.36968 Eigenvalues --- 0.37228 0.37233 0.37390 0.39041 0.46798 Eigenvalues --- 0.55034 0.79414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.26123908D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39331 0.32507 0.25134 0.00892 0.02137 Iteration 1 RMS(Cart)= 0.00448616 RMS(Int)= 0.00003326 Iteration 2 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66850 -0.00034 -0.00061 0.00084 0.00022 2.66872 R2 2.65009 0.00025 0.00024 0.00013 0.00037 2.65046 R3 2.04992 -0.00004 0.00030 -0.00052 -0.00022 2.04970 R4 2.67174 -0.00029 -0.00030 0.00025 -0.00006 2.67168 R5 2.79658 0.00001 -0.00015 -0.00025 -0.00040 2.79618 R6 2.64558 0.00032 0.00025 0.00015 0.00040 2.64598 R7 2.05247 0.00000 0.00019 -0.00025 -0.00006 2.05241 R8 2.67034 -0.00024 -0.00038 0.00046 0.00009 2.67042 R9 2.05328 0.00002 0.00016 -0.00017 0.00000 2.05327 R10 2.66659 -0.00038 -0.00014 -0.00015 -0.00028 2.66631 R11 3.47051 -0.00005 0.00023 -0.00072 -0.00049 3.47002 R12 2.05444 0.00001 0.00014 -0.00015 -0.00001 2.05443 R13 2.60014 0.00004 0.00064 -0.00090 -0.00026 2.59988 R14 2.35301 -0.00008 -0.00022 0.00024 0.00002 2.35303 R15 2.63295 0.00008 -0.00048 0.00098 0.00051 2.63345 R16 1.85862 0.00000 0.00031 -0.00043 -0.00012 1.85850 A1 2.09792 0.00009 0.00011 -0.00010 0.00003 2.09795 A2 2.08440 -0.00011 -0.00007 -0.00016 -0.00022 2.08418 A3 2.10081 0.00003 -0.00004 0.00028 0.00025 2.10105 A4 2.08727 -0.00012 -0.00024 0.00016 -0.00006 2.08721 A5 2.12740 0.00016 -0.00033 0.00107 0.00075 2.12815 A6 2.06850 -0.00003 0.00057 -0.00125 -0.00068 2.06782 A7 2.10068 0.00005 0.00025 -0.00034 -0.00006 2.10062 A8 2.07661 -0.00009 -0.00013 -0.00009 -0.00021 2.07640 A9 2.10588 0.00003 -0.00016 0.00043 0.00028 2.10616 A10 2.09174 0.00002 -0.00015 0.00020 0.00006 2.09180 A11 2.09271 0.00004 0.00010 0.00003 0.00011 2.09283 A12 2.09863 -0.00006 0.00005 -0.00010 -0.00008 2.09855 A13 2.09471 -0.00009 -0.00015 0.00012 0.00001 2.09472 A14 2.04689 0.00003 0.00048 -0.00085 -0.00038 2.04652 A15 2.14158 0.00005 -0.00037 0.00073 0.00036 2.14194 A16 2.09405 0.00005 0.00003 -0.00004 0.00001 2.09406 A17 2.08459 0.00003 0.00012 -0.00007 0.00004 2.08463 A18 2.10454 -0.00008 -0.00018 0.00011 -0.00007 2.10447 A19 1.69663 0.00008 -0.00141 0.00207 0.00067 1.69730 A20 2.19737 -0.00008 -0.00057 0.00051 -0.00005 2.19732 A21 1.97094 0.00019 0.00026 0.00018 0.00044 1.97139 A22 2.11487 -0.00011 0.00030 -0.00069 -0.00039 2.11448 A23 1.92136 0.00002 -0.00021 0.00057 0.00036 1.92173 D1 0.00336 -0.00016 -0.00604 0.00361 -0.00244 0.00092 D2 3.13854 -0.00004 0.00173 -0.00027 0.00146 3.14000 D3 3.13339 0.00017 0.00435 0.00573 0.01007 -3.13973 D4 -0.01462 0.00030 0.01212 0.00185 0.01397 -0.00065 D5 -0.00397 0.00014 0.00529 -0.00226 0.00303 -0.00094 D6 3.13759 0.00016 0.00100 0.00951 0.01052 -3.13508 D7 -3.13388 -0.00019 -0.00519 -0.00440 -0.00960 3.13970 D8 0.00767 -0.00017 -0.00949 0.00738 -0.00211 0.00556 D9 -0.00106 0.00006 0.00379 -0.00381 -0.00002 -0.00107 D10 -3.13681 -0.00011 -0.00168 -0.00463 -0.00631 3.14006 D11 -3.13645 -0.00006 -0.00372 -0.00007 -0.00379 -3.14024 D12 0.01098 -0.00023 -0.00920 -0.00089 -0.01008 0.00089 D13 -3.13551 -0.00009 0.00283 -0.01075 -0.00792 3.13976 D14 0.00548 -0.00005 0.00106 -0.00828 -0.00722 -0.00174 D15 -0.00026 0.00003 0.01053 -0.01459 -0.00406 -0.00432 D16 3.14072 0.00008 0.00876 -0.01211 -0.00335 3.13737 D17 -0.00062 0.00005 -0.00081 0.00266 0.00185 0.00123 D18 -3.12667 -0.00035 -0.01078 -0.00702 -0.01780 3.13871 D19 3.13503 0.00023 0.00477 0.00349 0.00826 -3.13990 D20 0.00898 -0.00017 -0.00521 -0.00619 -0.01140 -0.00242 D21 0.00003 -0.00006 0.00002 -0.00129 -0.00126 -0.00124 D22 -3.14136 -0.00009 -0.00122 -0.00482 -0.00604 3.13578 D23 3.12603 0.00033 0.01004 0.00842 0.01846 -3.13870 D24 -0.01536 0.00031 0.00879 0.00489 0.01368 -0.00169 D25 0.00227 -0.00003 -0.00227 0.00109 -0.00118 0.00109 D26 -3.13928 -0.00005 0.00207 -0.01082 -0.00875 3.13515 D27 -3.13954 0.00000 -0.00096 0.00483 0.00387 -3.13567 D28 0.00209 -0.00002 0.00339 -0.00709 -0.00370 -0.00161 D29 3.13893 0.00000 0.00044 0.00246 0.00290 -3.14136 D30 -0.00246 -0.00003 -0.00085 -0.00117 -0.00202 -0.00448 D31 -3.14031 -0.00003 0.00118 -0.00224 -0.00106 -3.14137 D32 0.00071 0.00001 -0.00049 0.00010 -0.00039 0.00032 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.017941 0.001800 NO RMS Displacement 0.004486 0.001200 NO Predicted change in Energy=-1.797828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088717 -1.264090 -0.136582 2 6 0 -0.241191 -0.263889 -1.121839 3 6 0 0.167346 1.060234 -0.841461 4 6 0 0.718894 1.381743 0.404720 5 6 0 0.869664 0.377483 1.387400 6 6 0 0.463550 -0.945541 1.112702 7 16 0 1.609463 0.875777 2.992464 8 6 0 -0.817073 -0.557686 -2.452811 9 8 0 -0.986557 0.264349 -3.372584 10 8 0 -1.174565 -1.895770 -2.606920 11 1 0 -0.401479 -2.279378 -0.355313 12 1 0 0.046800 1.821180 -1.606977 13 1 0 1.032905 2.401166 0.611489 14 1 0 0.580860 -1.726481 1.859889 15 1 0 1.560212 -0.359055 3.597098 16 1 0 -1.551111 -2.044043 -3.503275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412226 0.000000 3 C 2.442315 1.413794 0.000000 4 C 2.818807 2.441362 1.400193 0.000000 5 C 2.436345 2.818091 2.434588 1.413127 0.000000 6 C 1.402563 2.440181 2.815959 2.445954 1.410951 7 S 4.153767 4.653090 4.100330 2.783080 1.836254 8 C 2.528720 1.479677 2.486602 3.779691 4.297306 9 O 3.689709 2.429087 2.893356 4.292454 5.110363 10 O 2.771400 2.395765 3.695339 4.837071 5.030025 11 H 1.084653 2.162279 3.422412 3.903420 3.422246 12 H 3.420426 2.160048 1.086087 2.166042 3.424566 13 H 3.905349 3.424947 2.158323 1.086545 2.173471 14 H 2.155930 3.421351 3.903084 3.434767 2.175619 15 H 4.180720 5.051977 4.863668 3.732221 2.429426 16 H 3.752538 3.249011 4.435637 5.671098 5.970145 6 7 8 9 10 6 C 0.000000 7 S 2.857241 0.000000 8 C 3.808321 6.131388 0.000000 9 O 4.866666 6.901232 1.245170 0.000000 10 O 4.173960 6.839985 1.393564 2.299500 0.000000 11 H 2.163900 5.020608 2.745257 3.989585 2.411338 12 H 3.901932 4.948794 2.668466 2.570782 4.038234 13 H 3.431593 2.885875 4.644046 4.951470 5.804718 14 H 1.087160 3.018691 4.681846 5.813689 4.802350 15 H 2.778283 1.375798 6.503256 7.446552 6.952002 16 H 5.154881 7.791611 1.962534 2.380015 0.983475 11 12 13 14 15 11 H 0.000000 12 H 4.310706 0.000000 13 H 4.989956 2.496073 0.000000 14 H 2.485519 4.989015 4.335933 0.000000 15 H 4.812216 5.841766 4.100090 2.418032 0.000000 16 H 3.359568 4.592299 6.585461 5.780110 7.933146 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434178 -1.190165 -0.003787 2 6 0 1.123164 0.042588 -0.002475 3 6 0 0.390555 1.251759 -0.001274 4 6 0 -1.009482 1.230893 -0.002679 5 6 0 -1.694523 -0.005087 -0.003802 6 6 0 -0.968169 -1.214711 -0.005018 7 16 0 -3.529915 0.050677 0.003877 8 6 0 2.601154 0.113146 0.000844 9 8 0 3.282309 1.155488 0.000323 10 8 0 3.205158 -1.142714 0.004679 11 1 0 0.999039 -2.116126 -0.002944 12 1 0 0.930642 2.194036 0.001186 13 1 0 -1.565257 2.164532 0.000975 14 1 0 -1.485879 -2.170675 0.000143 15 1 0 -3.744873 -1.308221 0.000761 16 1 0 4.183972 -1.047108 0.006992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7209216 0.5424128 0.4734046 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.6801127323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -430.851586023 A.U. after 15 cycles Convg = 0.6111D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 -0.000124776 0.000437836 -0.000246756 2 6 0.000182469 -0.000065233 0.000236174 3 6 -0.000202715 -0.000257754 0.000076285 4 6 0.000173681 -0.000222589 0.000124731 5 6 0.000100657 -0.000064254 -0.000216257 6 6 0.000436297 0.000179669 -0.000148579 7 16 -0.000088722 0.000110656 0.000042890 8 6 -0.000173199 -0.000141740 -0.000127677 9 8 0.000049297 -0.000048942 0.000056524 10 8 0.000048525 0.000073950 0.000077080 11 1 -0.000028247 -0.000041217 -0.000047515 12 1 -0.000022669 0.000000613 -0.000020961 13 1 -0.000084225 0.000029182 0.000074462 14 1 -0.000226092 0.000063918 0.000127216 15 1 -0.000019836 -0.000091684 0.000036931 16 1 -0.000020444 0.000037588 -0.000044548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437836 RMS 0.000150730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000465715 RMS 0.000099942 Search for a local minimum. Step number 21 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 21 DE= -1.33D-05 DEPred=-1.80D-05 R= 7.39D-01 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 2.4609D-01 1.3511D-01 Trust test= 7.39D-01 RLast= 4.50D-02 DXMaxT set to 1.46D-01 ITU= 1 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00208 0.00239 0.00284 0.00552 0.00781 Eigenvalues --- 0.01265 0.01645 0.02046 0.02396 0.02667 Eigenvalues --- 0.02913 0.03057 0.06236 0.15164 0.15846 Eigenvalues --- 0.15978 0.16003 0.16087 0.16376 0.21124 Eigenvalues --- 0.22056 0.23021 0.23969 0.24899 0.25066 Eigenvalues --- 0.25335 0.26269 0.27371 0.27819 0.28125 Eigenvalues --- 0.28349 0.28540 0.28817 0.36656 0.37116 Eigenvalues --- 0.37226 0.37240 0.37648 0.38738 0.45528 Eigenvalues --- 0.54980 0.79238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.18866648D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54350 0.16368 0.12964 0.15709 0.00609 Iteration 1 RMS(Cart)= 0.01037372 RMS(Int)= 0.00005979 Iteration 2 RMS(Cart)= 0.00008780 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66872 -0.00047 -0.00039 0.00005 -0.00035 2.66837 R2 2.65046 0.00006 -0.00005 0.00004 -0.00001 2.65045 R3 2.04970 0.00006 0.00025 -0.00052 -0.00027 2.04942 R4 2.67168 -0.00021 -0.00011 -0.00021 -0.00033 2.67136 R5 2.79618 0.00009 0.00012 0.00041 0.00053 2.79671 R6 2.64598 0.00010 -0.00007 0.00024 0.00017 2.64615 R7 2.05241 0.00002 0.00011 -0.00029 -0.00018 2.05223 R8 2.67042 -0.00027 -0.00021 -0.00003 -0.00024 2.67018 R9 2.05327 0.00002 0.00008 -0.00024 -0.00017 2.05311 R10 2.66631 -0.00027 0.00007 -0.00074 -0.00067 2.66564 R11 3.47002 0.00003 0.00032 -0.00031 0.00001 3.47002 R12 2.05443 0.00002 0.00007 -0.00020 -0.00013 2.05430 R13 2.59988 0.00010 0.00042 -0.00085 -0.00043 2.59945 R14 2.35303 -0.00008 -0.00012 0.00033 0.00021 2.35324 R15 2.63345 -0.00011 -0.00045 0.00072 0.00027 2.63373 R16 1.85850 0.00004 0.00021 -0.00050 -0.00029 1.85820 A1 2.09795 0.00007 0.00004 0.00008 0.00013 2.09808 A2 2.08418 -0.00007 0.00009 -0.00033 -0.00026 2.08392 A3 2.10105 0.00000 -0.00015 0.00025 0.00009 2.10115 A4 2.08721 -0.00008 -0.00009 -0.00004 -0.00012 2.08709 A5 2.12815 -0.00005 -0.00052 0.00094 0.00041 2.12856 A6 2.06782 0.00013 0.00059 -0.00088 -0.00030 2.06751 A7 2.10062 0.00006 0.00014 -0.00029 -0.00014 2.10048 A8 2.07640 -0.00005 0.00006 -0.00017 -0.00011 2.07629 A9 2.10616 -0.00001 -0.00022 0.00046 0.00024 2.10640 A10 2.09180 -0.00001 -0.00009 0.00027 0.00021 2.09201 A11 2.09283 0.00004 -0.00001 0.00002 0.00002 2.09285 A12 2.09855 -0.00003 0.00006 -0.00031 -0.00024 2.09831 A13 2.09472 -0.00009 -0.00009 -0.00011 -0.00021 2.09451 A14 2.04652 0.00009 0.00038 -0.00045 -0.00012 2.04639 A15 2.14194 0.00001 -0.00031 0.00063 0.00027 2.14221 A16 2.09406 0.00005 0.00001 0.00008 0.00011 2.09418 A17 2.08463 0.00001 0.00002 0.00000 0.00001 2.08463 A18 2.10447 -0.00006 -0.00004 -0.00005 -0.00010 2.10437 A19 1.69730 -0.00003 -0.00096 0.00277 0.00180 1.69910 A20 2.19732 -0.00003 -0.00020 0.00064 0.00044 2.19776 A21 1.97139 0.00003 -0.00013 0.00013 0.00000 1.97138 A22 2.11448 0.00000 0.00033 -0.00077 -0.00044 2.11404 A23 1.92173 -0.00008 -0.00027 0.00029 0.00002 1.92175 D1 0.00092 -0.00002 -0.00098 0.00548 0.00450 0.00543 D2 3.14000 0.00004 0.00134 0.01301 0.01436 -3.12882 D3 -3.13973 -0.00006 -0.00187 -0.00377 -0.00564 3.13782 D4 -0.00065 0.00000 0.00045 0.00376 0.00421 0.00356 D5 -0.00094 0.00002 0.00095 -0.00603 -0.00508 -0.00602 D6 -3.13508 -0.00016 -0.00468 -0.01078 -0.01547 3.13264 D7 3.13970 0.00006 0.00185 0.00331 0.00516 -3.13832 D8 0.00556 -0.00012 -0.00378 -0.00144 -0.00522 0.00034 D9 -0.00107 0.00002 0.00150 -0.00356 -0.00206 -0.00313 D10 3.14006 0.00005 0.00201 0.00195 0.00396 -3.13917 D11 -3.14024 -0.00003 -0.00074 -0.01083 -0.01157 3.13138 D12 0.00089 -0.00001 -0.00023 -0.00532 -0.00555 -0.00466 D13 3.13976 0.00000 0.00472 -0.01589 -0.01117 3.12859 D14 -0.00174 -0.00001 0.00380 -0.01291 -0.00910 -0.01084 D15 -0.00432 0.00005 0.00702 -0.00844 -0.00142 -0.00575 D16 3.13737 0.00004 0.00610 -0.00546 0.00064 3.13802 D17 0.00123 -0.00002 -0.00199 0.00219 0.00020 0.00143 D18 3.13871 0.00009 0.00305 -0.00430 -0.00125 3.13746 D19 -3.13990 -0.00005 -0.00251 -0.00341 -0.00592 3.13737 D20 -0.00242 0.00006 0.00253 -0.00990 -0.00737 -0.00979 D21 -0.00124 0.00003 0.00194 -0.00271 -0.00076 -0.00200 D22 3.13578 0.00016 0.00261 0.01338 0.01599 -3.13142 D23 -3.13870 -0.00009 -0.00311 0.00380 0.00069 -3.13801 D24 -0.00169 0.00004 -0.00245 0.01989 0.01744 0.01576 D25 0.00109 -0.00003 -0.00143 0.00463 0.00321 0.00430 D26 3.13515 0.00016 0.00427 0.00944 0.01371 -3.13433 D27 -3.13567 -0.00016 -0.00213 -0.01237 -0.01450 3.13302 D28 -0.00161 0.00003 0.00357 -0.00756 -0.00400 -0.00560 D29 -3.14136 -0.00008 -0.00070 -0.00865 -0.00935 3.13247 D30 -0.00448 0.00005 -0.00002 0.00791 0.00789 0.00341 D31 -3.14137 0.00000 0.00100 -0.00295 -0.00196 3.13986 D32 0.00032 -0.00001 0.00013 -0.00013 0.00000 0.00032 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.034715 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-6.665265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075526 -1.266985 -0.141655 2 6 0 -0.231899 -0.266176 -1.125418 3 6 0 0.174391 1.058284 -0.844248 4 6 0 0.725311 1.379794 0.402310 5 6 0 0.877887 0.375307 1.384297 6 6 0 0.473386 -0.947691 1.108911 7 16 0 1.592869 0.879502 2.998742 8 6 0 -0.820962 -0.556670 -2.451651 9 8 0 -1.004927 0.268511 -3.365961 10 8 0 -1.175775 -1.895440 -2.607302 11 1 0 -0.391476 -2.281377 -0.359240 12 1 0 0.047414 1.820509 -1.607313 13 1 0 1.038730 2.399231 0.609445 14 1 0 0.580336 -1.726253 1.860022 15 1 0 1.542110 -0.353489 3.606478 16 1 0 -1.562869 -2.041059 -3.499418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412042 0.000000 3 C 2.441920 1.413620 0.000000 4 C 2.818275 2.441193 1.400282 0.000000 5 C 2.436113 2.818120 2.434703 1.413000 0.000000 6 C 1.402558 2.440106 2.815700 2.445391 1.410597 7 S 4.153678 4.653069 4.100319 2.782877 1.836258 8 C 2.529091 1.479957 2.486473 3.779675 4.297577 9 O 3.690214 2.429710 2.893711 4.292847 5.110904 10 O 2.772169 2.396118 3.695374 4.837256 5.030575 11 H 1.084509 2.161835 3.421809 3.902735 3.421867 12 H 3.419925 2.159743 1.085991 2.166186 3.424620 13 H 3.904722 3.424710 2.158343 1.086457 2.173139 14 H 2.155874 3.421171 3.902758 3.434162 2.175180 15 H 4.183267 5.054263 4.865463 3.733379 2.431137 16 H 3.753126 3.249240 4.435530 5.671109 5.970493 6 7 8 9 10 6 C 0.000000 7 S 2.857155 0.000000 8 C 3.808653 6.131554 0.000000 9 O 4.867138 6.901543 1.245283 0.000000 10 O 4.174709 6.840571 1.393709 2.299442 0.000000 11 H 2.163833 5.020441 2.745406 3.989815 2.412023 12 H 3.901571 4.948704 2.667951 2.570790 4.037876 13 H 3.430884 2.885374 4.643932 4.951803 5.804799 14 H 1.087091 3.018587 4.682103 5.814038 4.803076 15 H 2.780843 1.375568 6.505868 7.449106 6.955255 16 H 5.155432 7.791947 1.962563 2.379753 0.983320 11 12 13 14 15 11 H 0.000000 12 H 4.309963 0.000000 13 H 4.989181 2.496326 0.000000 14 H 2.485499 4.988582 4.335169 0.000000 15 H 4.814813 5.843287 4.100374 2.420661 0.000000 16 H 3.360153 4.591817 6.585381 5.780660 7.936154 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.433941 -1.190126 -0.008677 2 6 0 -1.123065 0.042339 -0.008807 3 6 0 -0.390626 1.251408 -0.011635 4 6 0 1.009499 1.230443 -0.010511 5 6 0 1.694651 -0.005329 -0.008286 6 6 0 0.968398 -1.214595 -0.004758 7 16 0 3.529960 0.050920 0.009677 8 6 0 -2.601273 0.113268 0.003160 9 8 0 -3.282607 1.155536 0.016986 10 8 0 -3.205687 -1.142559 0.000258 11 1 0 -0.998782 -2.115912 -0.002936 12 1 0 -0.930826 2.193510 -0.009403 13 1 0 1.565315 2.163942 -0.016595 14 1 0 1.486109 -2.170456 0.003773 15 1 0 3.747591 -1.307288 0.019384 16 1 0 -4.184281 -1.046772 0.010073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7217022 0.5423278 0.4733637 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.6738279168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851573130 A.U. after 17 cycles Convg = 0.4597D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 -0.000556659 0.000454206 -0.000068127 2 6 -0.000052453 0.000001993 0.000025368 3 6 -0.000271907 -0.000142714 0.000280161 4 6 0.000866477 -0.000277096 -0.000265355 5 6 -0.000932764 0.000248285 0.000305857 6 6 0.000255146 -0.000037970 -0.000120081 7 16 0.000327874 0.000262846 -0.000099200 8 6 -0.000063073 -0.000250113 -0.000247079 9 8 0.000191385 -0.000115554 0.000225870 10 8 0.000172533 0.000161623 0.000273825 11 1 0.000099170 -0.000185946 -0.000100481 12 1 0.000114995 0.000043415 -0.000094306 13 1 -0.000258668 0.000142286 0.000136711 14 1 0.000185834 -0.000079096 -0.000015735 15 1 -0.000011860 -0.000250038 -0.000061777 16 1 -0.000066029 0.000023873 -0.000175650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932764 RMS 0.000272898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000398025 RMS 0.000141507 Search for a local minimum. Step number 22 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 21 22 DE= 1.29D-05 DEPred=-6.67D-06 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.72D-02 DXMaxT set to 7.32D-02 ITU= -1 1 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00231 0.00242 0.00505 0.00613 0.01153 Eigenvalues --- 0.01350 0.01761 0.02143 0.02315 0.02785 Eigenvalues --- 0.02982 0.03061 0.06119 0.15223 0.15691 Eigenvalues --- 0.15979 0.16002 0.16063 0.16456 0.21008 Eigenvalues --- 0.22040 0.23031 0.24008 0.24904 0.25128 Eigenvalues --- 0.25392 0.26339 0.27405 0.27761 0.28187 Eigenvalues --- 0.28464 0.28511 0.28807 0.36464 0.36850 Eigenvalues --- 0.37226 0.37231 0.37405 0.38695 0.46406 Eigenvalues --- 0.54967 0.78972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.21951255D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16718 0.42061 0.14039 0.13870 0.13311 Iteration 1 RMS(Cart)= 0.00847261 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00005640 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66837 -0.00033 -0.00003 -0.00074 -0.00077 2.66760 R2 2.65045 0.00006 -0.00007 0.00029 0.00022 2.65067 R3 2.04942 0.00017 0.00045 -0.00001 0.00044 2.04987 R4 2.67136 -0.00002 0.00020 -0.00046 -0.00026 2.67110 R5 2.79671 -0.00013 -0.00033 0.00023 -0.00010 2.79661 R6 2.64615 0.00001 -0.00024 0.00044 0.00020 2.64635 R7 2.05223 0.00008 0.00026 0.00000 0.00026 2.05249 R8 2.67018 -0.00015 0.00002 -0.00043 -0.00041 2.66977 R9 2.05311 0.00009 0.00021 0.00001 0.00022 2.05333 R10 2.66564 0.00004 0.00065 -0.00067 -0.00002 2.66562 R11 3.47002 -0.00001 0.00029 0.00004 0.00033 3.47035 R12 2.05430 0.00006 0.00017 0.00002 0.00019 2.05449 R13 2.59945 0.00020 0.00074 0.00014 0.00088 2.60033 R14 2.35324 -0.00027 -0.00029 -0.00004 -0.00033 2.35291 R15 2.63373 -0.00021 -0.00064 0.00001 -0.00063 2.63309 R16 1.85820 0.00018 0.00043 0.00000 0.00043 1.85864 A1 2.09808 0.00001 -0.00008 0.00022 0.00014 2.09821 A2 2.08392 -0.00001 0.00032 -0.00030 0.00002 2.08394 A3 2.10115 0.00001 -0.00022 0.00011 -0.00012 2.10103 A4 2.08709 -0.00001 0.00004 -0.00029 -0.00024 2.08685 A5 2.12856 -0.00017 -0.00083 0.00021 -0.00062 2.12794 A6 2.06751 0.00018 0.00080 0.00008 0.00088 2.06840 A7 2.10048 0.00008 0.00023 0.00013 0.00038 2.10086 A8 2.07629 -0.00003 0.00018 -0.00023 -0.00005 2.07624 A9 2.10640 -0.00006 -0.00040 0.00009 -0.00031 2.10609 A10 2.09201 -0.00007 -0.00027 0.00005 -0.00020 2.09181 A11 2.09285 0.00004 -0.00003 0.00013 0.00011 2.09296 A12 2.09831 0.00002 0.00026 -0.00017 0.00011 2.09842 A13 2.09451 -0.00002 0.00012 -0.00025 -0.00011 2.09440 A14 2.04639 0.00005 0.00043 0.00018 0.00062 2.04701 A15 2.14221 -0.00002 -0.00052 0.00005 -0.00044 2.14177 A16 2.09418 0.00001 -0.00009 0.00014 0.00006 2.09424 A17 2.08463 0.00001 0.00001 0.00010 0.00011 2.08475 A18 2.10437 -0.00002 0.00007 -0.00024 -0.00017 2.10420 A19 1.69910 -0.00040 -0.00242 0.00038 -0.00204 1.69706 A20 2.19776 -0.00014 -0.00055 -0.00012 -0.00067 2.19709 A21 1.97138 -0.00001 -0.00013 0.00032 0.00019 1.97158 A22 2.11404 0.00014 0.00068 -0.00020 0.00048 2.11452 A23 1.92175 -0.00009 -0.00024 -0.00013 -0.00037 1.92138 D1 0.00543 -0.00014 -0.00495 -0.00078 -0.00573 -0.00030 D2 -3.12882 -0.00027 -0.01120 -0.00165 -0.01284 3.14152 D3 3.13782 0.00014 0.00268 0.00232 0.00500 -3.14037 D4 0.00356 0.00001 -0.00356 0.00145 -0.00211 0.00145 D5 -0.00602 0.00017 0.00499 0.00079 0.00578 -0.00024 D6 3.13264 0.00025 0.00882 0.00103 0.00985 -3.14069 D7 -3.13832 -0.00011 -0.00272 -0.00234 -0.00506 3.13981 D8 0.00034 -0.00003 0.00111 -0.00210 -0.00099 -0.00064 D9 -0.00313 0.00009 0.00331 0.00039 0.00370 0.00057 D10 -3.13917 -0.00005 -0.00159 0.00055 -0.00104 -3.14021 D11 3.13138 0.00022 0.00933 0.00123 0.01056 -3.14124 D12 -0.00466 0.00008 0.00443 0.00139 0.00582 0.00116 D13 3.12859 0.00015 0.01454 -0.00035 0.01419 -3.14041 D14 -0.01084 0.00006 0.01195 -0.00018 0.01177 0.00093 D15 -0.00575 0.00002 0.00837 -0.00121 0.00715 0.00141 D16 3.13802 -0.00007 0.00577 -0.00104 0.00473 -3.14044 D17 0.00143 -0.00007 -0.00170 -0.00001 -0.00172 -0.00028 D18 3.13746 0.00004 0.00333 0.00151 0.00484 -3.14088 D19 3.13737 0.00008 0.00328 -0.00018 0.00311 3.14048 D20 -0.00979 0.00018 0.00832 0.00135 0.00967 -0.00012 D21 -0.00200 0.00010 0.00171 0.00002 0.00174 -0.00026 D22 -3.13142 -0.00023 -0.01118 0.00152 -0.00967 -3.14109 D23 -3.13801 -0.00001 -0.00334 -0.00151 -0.00485 3.14033 D24 0.01576 -0.00034 -0.01623 -0.00002 -0.01625 -0.00049 D25 0.00430 -0.00015 -0.00336 -0.00041 -0.00377 0.00053 D26 -3.13433 -0.00023 -0.00723 -0.00066 -0.00789 3.14097 D27 3.13302 0.00020 0.01027 -0.00199 0.00828 3.14131 D28 -0.00560 0.00012 0.00640 -0.00224 0.00416 -0.00144 D29 3.13247 0.00025 0.00685 -0.00015 0.00670 3.13917 D30 0.00341 -0.00009 -0.00643 0.00139 -0.00504 -0.00163 D31 3.13986 0.00004 0.00258 -0.00087 0.00171 3.14157 D32 0.00032 -0.00005 0.00013 -0.00071 -0.00058 -0.00026 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.038446 0.001800 NO RMS Displacement 0.008472 0.001200 NO Predicted change in Energy=-1.770360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085251 -1.264079 -0.138199 2 6 0 -0.238495 -0.264321 -1.122935 3 6 0 0.168629 1.059760 -0.841870 4 6 0 0.721418 1.381152 0.404009 5 6 0 0.873066 0.377015 1.386185 6 6 0 0.467749 -0.945752 1.110943 7 16 0 1.604949 0.876442 2.994726 8 6 0 -0.817026 -0.558183 -2.452997 9 8 0 -0.984582 0.263200 -3.373620 10 8 0 -1.178978 -1.895107 -2.605031 11 1 0 -0.397539 -2.279552 -0.357192 12 1 0 0.045002 1.821431 -1.606232 13 1 0 1.031283 2.401534 0.612445 14 1 0 0.580785 -1.725720 1.859847 15 1 0 1.555244 -0.358937 3.598741 16 1 0 -1.557253 -2.042883 -3.500820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411632 0.000000 3 C 2.441277 1.413484 0.000000 4 C 2.818147 2.441428 1.400387 0.000000 5 C 2.436249 2.818256 2.434462 1.412784 0.000000 6 C 1.402675 2.439947 2.815143 2.445115 1.410586 7 S 4.153772 4.653467 4.100742 2.783374 1.836432 8 C 2.528255 1.479905 2.486963 3.780253 4.297712 9 O 3.689083 2.429097 2.893815 4.293104 5.110730 10 O 2.771226 2.395951 3.695405 4.837323 5.030232 11 H 1.084743 2.161669 3.421471 3.902851 3.422156 12 H 3.419424 2.159701 1.086129 2.166208 3.424411 13 H 3.904720 3.425006 2.158602 1.086574 2.173105 14 H 2.156132 3.421096 3.902313 3.433932 2.175150 15 H 4.180337 5.051799 4.863582 3.732222 2.429484 16 H 3.752405 3.249114 4.435659 5.671336 5.970359 6 7 8 9 10 6 C 0.000000 7 S 2.856966 0.000000 8 C 3.808218 6.132030 0.000000 9 O 4.866430 6.901998 1.245108 0.000000 10 O 4.173900 6.840249 1.393373 2.299306 0.000000 11 H 2.164063 5.020519 2.744353 3.988614 2.410648 12 H 3.901161 4.949268 2.668832 2.571340 4.038364 13 H 3.430801 2.886219 4.644686 4.952263 5.805044 14 H 1.087191 3.017964 4.681628 5.813378 4.802145 15 H 2.777793 1.376033 6.503144 7.446582 6.951443 16 H 5.154870 7.791925 1.962194 2.379527 0.983549 11 12 13 14 15 11 H 0.000000 12 H 4.309757 0.000000 13 H 4.989419 2.496357 0.000000 14 H 2.485782 4.988291 4.335111 0.000000 15 H 4.811604 5.841796 4.100329 2.416902 0.000000 16 H 3.359069 4.592342 6.585766 5.780013 7.932658 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.434293 -1.189229 -0.000216 2 6 0 -1.123221 0.042876 0.000002 3 6 0 -0.390564 1.251657 0.000527 4 6 0 1.009669 1.230879 0.000146 5 6 0 1.694632 -0.004751 -0.000420 6 6 0 0.968165 -1.213883 -0.000277 7 16 0 3.530240 0.050247 -0.000068 8 6 0 -2.601471 0.112852 -0.000020 9 8 0 -3.282764 1.155028 -0.001033 10 8 0 -3.205133 -1.142966 0.000917 11 1 0 -0.999253 -2.115234 -0.001778 12 1 0 -0.930665 2.193975 0.002005 13 1 0 1.565518 2.164514 0.001223 14 1 0 1.485929 -2.169866 -0.001296 15 1 0 3.744326 -1.309028 0.002520 16 1 0 -4.184011 -1.047221 0.000883 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7228676 0.5423278 0.4733698 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7028058421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -430.851589714 A.U. after 12 cycles Convg = 0.4498D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 0.000127992 -0.000069965 0.000026614 2 6 -0.000059787 -0.000007998 -0.000022601 3 6 -0.000000207 0.000085135 0.000063615 4 6 -0.000071720 0.000034565 -0.000065383 5 6 -0.000063383 0.000020349 0.000076748 6 6 0.000054233 -0.000084180 -0.000070746 7 16 0.000011309 -0.000002774 -0.000020121 8 6 0.000035639 -0.000005472 -0.000005303 9 8 -0.000018203 0.000016844 0.000009704 10 8 -0.000006382 0.000002716 0.000006314 11 1 -0.000064774 0.000013809 0.000030239 12 1 0.000049927 -0.000006772 -0.000010367 13 1 0.000023793 -0.000006481 -0.000018206 14 1 -0.000032955 -0.000001221 0.000000545 15 1 0.000003189 0.000003208 -0.000009408 16 1 0.000011330 0.000008236 0.000008356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127992 RMS 0.000042429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081184 RMS 0.000024101 Search for a local minimum. Step number 23 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 21 22 23 DE= -1.66D-05 DEPred=-1.77D-05 R= 9.37D-01 SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.2304D-01 1.2432D-01 Trust test= 9.37D-01 RLast= 4.14D-02 DXMaxT set to 1.23D-01 ITU= 1 -1 1 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00232 0.00322 0.00484 0.00612 0.01281 Eigenvalues --- 0.01601 0.01779 0.02185 0.02607 0.02788 Eigenvalues --- 0.02986 0.03078 0.06237 0.15112 0.15877 Eigenvalues --- 0.15984 0.15999 0.16108 0.16584 0.20776 Eigenvalues --- 0.22047 0.23017 0.24166 0.24909 0.25242 Eigenvalues --- 0.25472 0.26495 0.27456 0.27859 0.28287 Eigenvalues --- 0.28512 0.28846 0.29424 0.36899 0.37191 Eigenvalues --- 0.37228 0.37251 0.37803 0.39477 0.47237 Eigenvalues --- 0.55027 0.79038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.27454763D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55597 0.07587 0.22996 0.07827 0.05992 Iteration 1 RMS(Cart)= 0.00245413 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66760 0.00006 0.00042 -0.00102 -0.00059 2.66701 R2 2.65067 -0.00005 -0.00019 0.00013 -0.00006 2.65061 R3 2.04987 0.00000 -0.00004 0.00010 0.00006 2.04993 R4 2.67110 0.00005 0.00024 -0.00049 -0.00026 2.67084 R5 2.79661 -0.00003 -0.00009 0.00032 0.00023 2.79684 R6 2.64635 -0.00008 -0.00025 0.00021 -0.00005 2.64630 R7 2.05249 0.00000 -0.00003 0.00004 0.00001 2.05250 R8 2.66977 0.00005 0.00024 -0.00051 -0.00028 2.66950 R9 2.05333 0.00000 -0.00002 0.00003 0.00001 2.05333 R10 2.66562 0.00006 0.00032 -0.00068 -0.00036 2.66526 R11 3.47035 -0.00002 -0.00004 0.00013 0.00008 3.47044 R12 2.05449 0.00000 -0.00002 0.00004 0.00001 2.05450 R13 2.60033 -0.00001 -0.00015 0.00034 0.00019 2.60051 R14 2.35291 0.00001 0.00005 -0.00011 -0.00005 2.35286 R15 2.63309 -0.00001 0.00005 -0.00016 -0.00011 2.63298 R16 1.85864 -0.00001 -0.00004 0.00008 0.00004 1.85868 A1 2.09821 -0.00002 -0.00012 0.00025 0.00014 2.09835 A2 2.08394 0.00001 0.00015 -0.00027 -0.00012 2.08381 A3 2.10103 0.00000 -0.00004 0.00002 -0.00002 2.10101 A4 2.08685 0.00002 0.00017 -0.00034 -0.00017 2.08668 A5 2.12794 0.00000 -0.00005 0.00001 -0.00003 2.12790 A6 2.06840 -0.00002 -0.00012 0.00033 0.00021 2.06860 A7 2.10086 -0.00001 -0.00010 0.00020 0.00009 2.10095 A8 2.07624 0.00001 0.00012 -0.00018 -0.00006 2.07618 A9 2.10609 0.00000 -0.00002 -0.00002 -0.00004 2.10605 A10 2.09181 0.00000 -0.00001 0.00005 0.00004 2.09184 A11 2.09296 -0.00001 -0.00008 0.00011 0.00004 2.09300 A12 2.09842 0.00001 0.00008 -0.00016 -0.00008 2.09834 A13 2.09440 0.00002 0.00014 -0.00033 -0.00019 2.09421 A14 2.04701 -0.00003 -0.00015 0.00025 0.00010 2.04711 A15 2.14177 0.00001 0.00000 0.00009 0.00009 2.14186 A16 2.09424 -0.00001 -0.00008 0.00018 0.00009 2.09433 A17 2.08475 -0.00001 -0.00006 0.00005 -0.00002 2.08473 A18 2.10420 0.00002 0.00013 -0.00021 -0.00009 2.10410 A19 1.69706 -0.00001 0.00000 0.00003 0.00004 1.69710 A20 2.19709 0.00000 0.00011 -0.00010 0.00001 2.19710 A21 1.97158 -0.00001 -0.00016 0.00015 -0.00001 1.97157 A22 2.11452 0.00002 0.00005 -0.00005 0.00000 2.11452 A23 1.92138 -0.00001 0.00012 -0.00042 -0.00030 1.92108 D1 -0.00030 0.00001 0.00014 -0.00020 -0.00006 -0.00036 D2 3.14152 0.00000 -0.00040 -0.00077 -0.00117 3.14035 D3 -3.14037 -0.00003 -0.00137 -0.00513 -0.00650 3.13632 D4 0.00145 -0.00004 -0.00191 -0.00570 -0.00761 -0.00616 D5 -0.00024 0.00001 -0.00024 0.00427 0.00403 0.00378 D6 -3.14069 -0.00002 0.00032 -0.00548 -0.00516 3.13733 D7 3.13981 0.00005 0.00129 0.00925 0.01053 -3.13285 D8 -0.00064 0.00002 0.00184 -0.00050 0.00134 0.00070 D9 0.00057 -0.00002 -0.00065 -0.00185 -0.00250 -0.00194 D10 -3.14021 -0.00003 -0.00015 -0.00757 -0.00772 3.13526 D11 -3.14124 -0.00001 -0.00013 -0.00130 -0.00143 3.14051 D12 0.00116 -0.00003 0.00037 -0.00702 -0.00665 -0.00548 D13 -3.14041 -0.00001 -0.00001 -0.00116 -0.00116 -3.14157 D14 0.00093 0.00000 -0.00004 -0.00071 -0.00074 0.00018 D15 0.00141 -0.00002 -0.00054 -0.00172 -0.00226 -0.00085 D16 -3.14044 0.00000 -0.00057 -0.00128 -0.00184 3.14090 D17 -0.00028 0.00001 0.00126 -0.00018 0.00108 0.00079 D18 -3.14088 -0.00002 -0.00026 -0.00200 -0.00226 3.14004 D19 3.14048 0.00003 0.00075 0.00564 0.00638 -3.13632 D20 -0.00012 0.00000 -0.00077 0.00382 0.00305 0.00293 D21 -0.00026 0.00001 -0.00136 0.00426 0.00290 0.00264 D22 -3.14109 -0.00002 -0.00137 -0.00206 -0.00343 3.13867 D23 3.14033 0.00003 0.00017 0.00609 0.00625 -3.13660 D24 -0.00049 0.00001 0.00015 -0.00024 -0.00008 -0.00058 D25 0.00053 -0.00002 0.00085 -0.00630 -0.00546 -0.00493 D26 3.14097 0.00001 0.00029 0.00355 0.00384 -3.13838 D27 3.14131 0.00001 0.00086 0.00037 0.00123 -3.14064 D28 -0.00144 0.00004 0.00030 0.01023 0.01053 0.00909 D29 3.13917 0.00002 -0.00017 0.00452 0.00435 -3.13967 D30 -0.00163 -0.00001 -0.00018 -0.00199 -0.00217 -0.00380 D31 3.14157 0.00000 0.00031 -0.00081 -0.00051 3.14107 D32 -0.00026 0.00001 0.00028 -0.00039 -0.00011 -0.00037 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009153 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-1.558327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084290 -1.263947 -0.138693 2 6 0 -0.238919 -0.264181 -1.122754 3 6 0 0.167818 1.059824 -0.841454 4 6 0 0.718808 1.381618 0.405090 5 6 0 0.870242 0.377675 1.387288 6 6 0 0.469736 -0.945934 1.110038 7 16 0 1.604860 0.876406 2.994848 8 6 0 -0.817308 -0.558280 -2.452960 9 8 0 -0.987135 0.263468 -3.372802 10 8 0 -1.176654 -1.895753 -2.605797 11 1 0 -0.401912 -2.278230 -0.355675 12 1 0 0.049845 1.820246 -1.607960 13 1 0 1.030344 2.401618 0.612924 14 1 0 0.579335 -1.725184 1.860207 15 1 0 1.559527 -0.360065 3.597195 16 1 0 -1.555297 -2.043281 -3.501494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411318 0.000000 3 C 2.440767 1.413348 0.000000 4 C 2.817744 2.441352 1.400362 0.000000 5 C 2.436118 2.818249 2.434342 1.412638 0.000000 6 C 1.402642 2.439742 2.814701 2.444686 1.410395 7 S 4.153723 4.653505 4.100725 2.783375 1.836476 8 C 2.528065 1.480025 2.487104 3.780384 4.297830 9 O 3.688847 2.429189 2.894102 4.293364 5.110905 10 O 2.771108 2.395995 3.695396 4.837291 5.030207 11 H 1.084774 2.161336 3.420992 3.902469 3.422007 12 H 3.418916 2.159547 1.086135 2.166166 3.424262 13 H 3.904319 3.424922 2.158605 1.086577 2.172928 14 H 2.156093 3.420837 3.901870 3.433517 2.174924 15 H 4.180430 5.051883 4.863594 3.732265 2.429622 16 H 3.752286 3.249069 4.435561 5.671233 5.970298 6 7 8 9 10 6 C 0.000000 7 S 2.856911 0.000000 8 C 3.808111 6.132196 0.000000 9 O 4.866311 6.902254 1.245079 0.000000 10 O 4.173749 6.840242 1.393314 2.299229 0.000000 11 H 2.164046 5.020445 2.743973 3.988205 2.410304 12 H 3.900714 4.949217 2.668963 2.571683 4.038395 13 H 3.430380 2.886157 4.644831 4.952567 5.805033 14 H 1.087196 3.017844 4.681419 5.813171 4.801852 15 H 2.777920 1.376132 6.503307 7.446821 6.951412 16 H 5.154721 7.791894 1.961958 2.379172 0.983569 11 12 13 14 15 11 H 0.000000 12 H 4.309270 0.000000 13 H 4.989040 2.496337 0.000000 14 H 2.485727 4.987847 4.334699 0.000000 15 H 4.811630 5.841792 4.100342 2.416910 0.000000 16 H 3.358821 4.592254 6.585674 5.779764 7.932637 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 0.434334 -1.188824 0.000247 2 6 0 1.123192 0.042962 -0.000187 3 6 0 0.390479 1.251550 0.000209 4 6 0 -1.009728 1.230756 -0.001315 5 6 0 -1.694653 -0.004729 -0.002287 6 6 0 -0.968089 -1.213573 0.001502 7 16 0 -3.530307 0.050143 0.000505 8 6 0 2.601569 0.112793 0.000060 9 8 0 3.282965 1.154868 -0.000265 10 8 0 3.205064 -1.143040 0.000514 11 1 0 0.999348 -2.114818 -0.005043 12 1 0 0.930530 2.193889 0.005892 13 1 0 -1.565626 2.164364 0.000459 14 1 0 -1.485773 -2.169599 -0.002211 15 1 0 -3.744362 -1.309239 0.001269 16 1 0 4.183943 -1.047108 0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7238156 0.5423078 0.4733700 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7193316391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -430.851583983 A.U. after 15 cycles Convg = 0.6120D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9565. 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 -0.000318473 -0.000214061 0.000301964 2 6 0.000008173 0.000015850 -0.000263098 3 6 0.000346939 0.000150780 -0.000117119 4 6 0.000022410 0.000136372 -0.000145292 5 6 0.000596094 -0.000085004 -0.000077373 6 6 -0.000703995 -0.000068713 0.000271172 7 16 -0.000117402 -0.000011762 0.000033452 8 6 0.000020437 0.000053400 0.000117050 9 8 0.000017694 0.000034141 -0.000022249 10 8 -0.000025240 -0.000009773 -0.000031625 11 1 0.000273710 -0.000049296 -0.000074658 12 1 -0.000222852 0.000062768 0.000101523 13 1 -0.000080164 0.000019277 0.000005104 14 1 0.000180609 -0.000058210 -0.000092106 15 1 -0.000008108 0.000043295 -0.000028701 16 1 0.000010170 -0.000019063 0.000021957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703995 RMS 0.000187360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328719 RMS 0.000090049 Search for a local minimum. Step number 24 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 21 22 23 24 DE= 5.73D-06 DEPred=-1.56D-06 R=-3.68D+00 Trust test=-3.68D+00 RLast= 2.60D-02 DXMaxT set to 6.15D-02 ITU= -1 1 -1 1 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00231 0.00415 0.00581 0.01294 0.01470 Eigenvalues --- 0.01696 0.02046 0.02462 0.02677 0.02832 Eigenvalues --- 0.02978 0.03077 0.06298 0.14989 0.15918 Eigenvalues --- 0.15973 0.15998 0.16084 0.16669 0.20492 Eigenvalues --- 0.22049 0.23015 0.24169 0.24844 0.25219 Eigenvalues --- 0.25323 0.26511 0.27467 0.27887 0.28325 Eigenvalues --- 0.28520 0.28963 0.30130 0.35587 0.37114 Eigenvalues --- 0.37229 0.37258 0.37277 0.38787 0.47729 Eigenvalues --- 0.55022 0.79081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.27187734D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.14510 0.68207 0.04219 0.10979 0.02086 Iteration 1 RMS(Cart)= 0.00179946 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66701 0.00033 0.00068 0.00005 0.00073 2.66773 R2 2.65061 -0.00002 0.00001 -0.00005 -0.00004 2.65057 R3 2.04993 -0.00002 -0.00009 0.00002 -0.00007 2.04986 R4 2.67084 0.00018 0.00031 0.00009 0.00040 2.67124 R5 2.79684 -0.00010 -0.00024 -0.00010 -0.00034 2.79651 R6 2.64630 -0.00006 -0.00002 -0.00012 -0.00014 2.64616 R7 2.05250 0.00000 -0.00003 0.00000 -0.00003 2.05247 R8 2.66950 0.00020 0.00034 0.00007 0.00041 2.66991 R9 2.05333 0.00000 -0.00002 0.00000 -0.00002 2.05332 R10 2.66526 0.00023 0.00041 0.00012 0.00053 2.66579 R11 3.47044 -0.00004 -0.00012 -0.00005 -0.00017 3.47027 R12 2.05450 0.00000 -0.00002 0.00000 -0.00002 2.05448 R13 2.60051 -0.00005 -0.00025 0.00001 -0.00023 2.60028 R14 2.35286 0.00004 0.00008 0.00000 0.00007 2.35293 R15 2.63298 0.00004 0.00016 -0.00007 0.00009 2.63307 R16 1.85868 -0.00002 -0.00007 -0.00001 -0.00007 1.85860 A1 2.09835 -0.00006 -0.00016 -0.00002 -0.00018 2.09817 A2 2.08381 0.00005 0.00014 0.00001 0.00015 2.08397 A3 2.10101 0.00000 0.00002 0.00001 0.00004 2.10105 A4 2.08668 0.00007 0.00020 0.00004 0.00024 2.08692 A5 2.12790 0.00001 0.00007 -0.00001 0.00006 2.12796 A6 2.06860 -0.00008 -0.00027 -0.00003 -0.00030 2.06830 A7 2.10095 -0.00004 -0.00012 -0.00001 -0.00013 2.10082 A8 2.07618 0.00004 0.00008 0.00001 0.00009 2.07627 A9 2.10605 0.00000 0.00005 -0.00001 0.00004 2.10609 A10 2.09184 0.00000 -0.00003 -0.00001 -0.00004 2.09181 A11 2.09300 -0.00002 -0.00006 -0.00002 -0.00007 2.09292 A12 2.09834 0.00003 0.00008 0.00003 0.00011 2.09846 A13 2.09421 0.00007 0.00021 0.00003 0.00024 2.09444 A14 2.04711 -0.00006 -0.00016 -0.00004 -0.00021 2.04690 A15 2.14186 -0.00001 -0.00004 0.00002 -0.00002 2.14184 A16 2.09433 -0.00004 -0.00010 -0.00003 -0.00013 2.09420 A17 2.08473 0.00000 0.00000 -0.00002 -0.00002 2.08471 A18 2.10410 0.00005 0.00013 0.00004 0.00017 2.10427 A19 1.69710 -0.00002 0.00007 -0.00014 -0.00007 1.69703 A20 2.19710 -0.00002 0.00005 -0.00008 -0.00003 2.19707 A21 1.97157 -0.00001 -0.00003 0.00001 -0.00002 1.97154 A22 2.11452 0.00002 -0.00002 0.00007 0.00005 2.11457 A23 1.92108 0.00004 0.00031 -0.00007 0.00024 1.92132 D1 -0.00036 0.00000 0.00050 -0.00015 0.00036 0.00000 D2 3.14035 0.00002 0.00131 -0.00010 0.00121 3.14156 D3 3.13632 0.00012 0.00522 0.00013 0.00535 -3.14151 D4 -0.00616 0.00015 0.00603 0.00018 0.00621 0.00005 D5 0.00378 -0.00009 -0.00384 0.00005 -0.00379 0.00000 D6 3.13733 0.00011 0.00451 -0.00033 0.00417 3.14151 D7 -3.13285 -0.00022 -0.00860 -0.00023 -0.00884 3.14150 D8 0.00070 -0.00002 -0.00025 -0.00062 -0.00087 -0.00017 D9 -0.00194 0.00005 0.00177 0.00019 0.00196 0.00003 D10 3.13526 0.00015 0.00639 -0.00004 0.00635 -3.14158 D11 3.14051 0.00003 0.00099 0.00015 0.00114 -3.14154 D12 -0.00548 0.00013 0.00561 -0.00009 0.00552 0.00004 D13 -3.14157 0.00001 0.00016 -0.00045 -0.00028 3.14133 D14 0.00018 0.00000 -0.00006 -0.00036 -0.00042 -0.00024 D15 -0.00085 0.00003 0.00097 -0.00040 0.00057 -0.00029 D16 3.14090 0.00002 0.00074 -0.00032 0.00043 3.14133 D17 0.00079 -0.00001 -0.00069 -0.00014 -0.00083 -0.00004 D18 3.14004 0.00005 0.00163 -0.00011 0.00152 3.14156 D19 -3.13632 -0.00011 -0.00539 0.00010 -0.00529 3.14157 D20 0.00293 -0.00005 -0.00307 0.00013 -0.00295 -0.00002 D21 0.00264 -0.00008 -0.00265 0.00004 -0.00261 0.00003 D22 3.13867 0.00006 0.00264 0.00020 0.00285 3.14151 D23 -3.13660 -0.00014 -0.00498 0.00002 -0.00497 -3.14157 D24 -0.00058 0.00000 0.00032 0.00017 0.00049 -0.00009 D25 -0.00493 0.00014 0.00492 0.00000 0.00492 -0.00001 D26 -3.13838 -0.00007 -0.00352 0.00039 -0.00313 -3.14152 D27 -3.14064 -0.00002 -0.00067 -0.00017 -0.00084 -3.14149 D28 0.00909 -0.00022 -0.00912 0.00022 -0.00890 0.00019 D29 -3.13967 -0.00008 -0.00371 0.00101 -0.00270 3.14081 D30 -0.00380 0.00007 0.00174 0.00117 0.00291 -0.00089 D31 3.14107 0.00001 0.00042 0.00012 0.00053 -3.14159 D32 -0.00037 0.00000 0.00020 0.00020 0.00040 0.00003 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-6.061490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085330 -1.264212 -0.138115 2 6 0 -0.238704 -0.264334 -1.122813 3 6 0 0.168560 1.059803 -0.841827 4 6 0 0.720983 1.381240 0.404090 5 6 0 0.872452 0.377094 1.386385 6 6 0 0.467595 -0.945879 1.110997 7 16 0 1.604781 0.876596 2.994648 8 6 0 -0.817196 -0.558093 -2.452851 9 8 0 -0.986166 0.263696 -3.372866 10 8 0 -1.177636 -1.895341 -2.605511 11 1 0 -0.398710 -2.279432 -0.356696 12 1 0 0.046009 1.821227 -1.606598 13 1 0 1.031577 2.401460 0.612207 14 1 0 0.579876 -1.725701 1.860159 15 1 0 1.556836 -0.359109 3.598082 16 1 0 -1.555926 -2.043016 -3.501291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411705 0.000000 3 C 2.441458 1.413561 0.000000 4 C 2.818252 2.441382 1.400287 0.000000 5 C 2.436253 2.818185 2.434438 1.412854 0.000000 6 C 1.402620 2.439932 2.815263 2.445283 1.410675 7 S 4.153762 4.653347 4.100590 2.783300 1.836387 8 C 2.528287 1.479848 2.486906 3.780096 4.297583 9 O 3.689122 2.429044 2.893672 4.292862 5.110557 10 O 2.771191 2.395866 3.695362 4.837193 5.030115 11 H 1.084738 2.161749 3.421643 3.902951 3.422179 12 H 3.419594 2.159785 1.086121 2.166113 3.424394 13 H 3.904819 3.424962 2.158485 1.086568 2.173185 14 H 2.156054 3.421080 3.902428 3.434113 2.175272 15 H 4.180322 5.051712 4.863478 3.732164 2.429399 16 H 3.752351 3.248991 4.435548 5.671141 5.970203 6 7 8 9 10 6 C 0.000000 7 S 2.857052 0.000000 8 C 3.808160 6.131847 0.000000 9 O 4.866366 6.901731 1.245117 0.000000 10 O 4.173811 6.840121 1.393360 2.299333 0.000000 11 H 2.164017 5.020557 2.744449 3.988719 2.410689 12 H 3.901274 4.949098 2.668788 2.571185 4.038318 13 H 3.430969 2.886140 4.644513 4.951983 5.804897 14 H 1.087185 3.018186 4.681578 5.813324 4.802066 15 H 2.777830 1.376007 6.503031 7.446399 6.951397 16 H 5.154759 7.791753 1.962127 2.379504 0.983530 11 12 13 14 15 11 H 0.000000 12 H 4.309922 0.000000 13 H 4.989514 2.496220 0.000000 14 H 2.485698 4.988398 4.335306 0.000000 15 H 4.811660 5.841674 4.100255 2.417107 0.000000 16 H 3.359094 4.592214 6.585545 5.779920 7.932586 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.434295 -1.189401 0.000115 2 6 0 -1.123197 0.042802 0.000048 3 6 0 -0.390526 1.251665 -0.000014 4 6 0 1.009607 1.230866 -0.000040 5 6 0 1.694586 -0.004836 0.000042 6 6 0 0.968108 -1.214065 0.000115 7 16 0 3.530145 0.050338 -0.000127 8 6 0 -2.601384 0.112890 0.000003 9 8 0 -3.282587 1.155136 0.000204 10 8 0 -3.205096 -1.142890 -0.000269 11 1 0 -0.999272 -2.115391 0.000086 12 1 0 -0.930612 2.193984 -0.000054 13 1 0 1.565433 2.164508 -0.000117 14 1 0 1.485825 -2.170067 0.000249 15 1 0 3.744318 -1.308898 0.001075 16 1 0 -4.183945 -1.047043 -0.000295 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7225275 0.5423606 0.4733892 Standard basis: LANL2DZ (5D, 7F) There are 101 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. 101 basis functions, 261 primitive gaussians, 101 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.7042427741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 101 RedAO= T NBF= 101 NBsUse= 101 1.00D-06 NBFU= 101 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=14369375. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -430.851590024 A.U. after 15 cycles Convg = 0.6125D-08 -V/T = 2.0208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1891 NPrTT= 13967 LenC2= 1864 LenP2D= 9564. 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 0.000005015 0.000010111 -0.000009432 2 6 0.000007630 0.000006578 0.000006449 3 6 -0.000003419 -0.000012131 -0.000003823 4 6 0.000002548 -0.000007282 0.000007740 5 6 -0.000000355 -0.000014427 0.000001525 6 6 -0.000003494 0.000019602 0.000005429 7 16 -0.000005429 0.000000673 -0.000005649 8 6 -0.000003493 0.000005796 0.000003565 9 8 0.000002282 -0.000001076 -0.000002616 10 8 0.000000183 0.000000799 -0.000001603 11 1 -0.000004765 -0.000000911 -0.000000131 12 1 -0.000000297 0.000000003 -0.000000782 13 1 -0.000000144 0.000000663 0.000004286 14 1 0.000005336 -0.000002058 -0.000000669 15 1 0.000001518 -0.000004978 0.000001176 16 1 -0.000003118 -0.000001365 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019602 RMS 0.000005722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019890 RMS 0.000003941 Search for a local minimum. Step number 25 out of a maximum of 81 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 10 12 11 14 13 15 16 17 18 19 20 21 22 23 24 25 DE= -6.04D-06 DEPred=-6.06D-06 R= 9.97D-01 SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.0347D-01 6.4877D-02 Trust test= 9.97D-01 RLast= 2.16D-02 DXMaxT set to 6.49D-02 ITU= 1 -1 1 -1 1 0 -1 1 -1 -1 0 -1 0 -1 1 0 1 1 1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00238 0.00441 0.00629 0.01295 0.01559 Eigenvalues --- 0.01751 0.02213 0.02465 0.02610 0.02833 Eigenvalues --- 0.03011 0.03082 0.06396 0.14992 0.15905 Eigenvalues --- 0.15983 0.15998 0.16115 0.16744 0.20692 Eigenvalues --- 0.22040 0.23018 0.24234 0.24854 0.25280 Eigenvalues --- 0.25467 0.26534 0.27476 0.27882 0.28281 Eigenvalues --- 0.28516 0.28928 0.30614 0.36999 0.37218 Eigenvalues --- 0.37232 0.37256 0.37888 0.43205 0.48051 Eigenvalues --- 0.55027 0.78894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.68128496D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.74904 0.03697 0.18299 0.00812 0.02289 Iteration 1 RMS(Cart)= 0.00034960 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66773 -0.00001 -0.00002 0.00001 -0.00001 2.66772 R2 2.65057 0.00000 0.00002 -0.00001 0.00000 2.65057 R3 2.04986 0.00000 0.00000 0.00001 0.00001 2.04986 R4 2.67124 -0.00001 -0.00003 0.00000 -0.00003 2.67121 R5 2.79651 0.00001 0.00003 -0.00001 0.00001 2.79652 R6 2.64616 0.00001 0.00004 -0.00003 0.00001 2.64617 R7 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R8 2.66991 -0.00001 -0.00003 0.00001 -0.00001 2.66989 R9 2.05332 0.00000 0.00000 0.00001 0.00001 2.05332 R10 2.66579 -0.00002 -0.00004 0.00000 -0.00004 2.66575 R11 3.47027 -0.00001 0.00001 -0.00002 -0.00001 3.47026 R12 2.05448 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.60028 0.00000 0.00000 0.00001 0.00001 2.60029 R14 2.35293 0.00000 0.00000 0.00000 0.00000 2.35293 R15 2.63307 0.00000 0.00002 -0.00002 -0.00001 2.63306 R16 1.85860 0.00001 0.00000 0.00001 0.00001 1.85861 A1 2.09817 0.00000 0.00001 0.00000 0.00001 2.09818 A2 2.08397 0.00000 -0.00001 0.00000 0.00000 2.08396 A3 2.10105 0.00000 0.00000 0.00000 -0.00001 2.10104 A4 2.08692 0.00000 -0.00001 0.00001 -0.00001 2.08691 A5 2.12796 0.00000 0.00000 0.00000 0.00000 2.12796 A6 2.06830 0.00000 0.00001 0.00000 0.00001 2.06831 A7 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A8 2.07627 0.00000 -0.00001 0.00000 0.00000 2.07627 A9 2.10609 0.00000 0.00000 0.00000 0.00001 2.10610 A10 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A11 2.09292 0.00000 0.00001 0.00000 0.00000 2.09293 A12 2.09846 0.00000 -0.00001 0.00000 -0.00001 2.09845 A13 2.09444 0.00000 -0.00001 0.00001 0.00000 2.09444 A14 2.04690 0.00000 0.00001 -0.00002 0.00000 2.04690 A15 2.14184 0.00000 -0.00001 0.00001 0.00000 2.14184 A16 2.09420 0.00000 0.00001 -0.00001 0.00000 2.09420 A17 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A18 2.10427 0.00000 -0.00002 0.00001 -0.00001 2.10427 A19 1.69703 0.00000 0.00003 -0.00005 -0.00002 1.69701 A20 2.19707 0.00000 0.00001 -0.00003 -0.00001 2.19706 A21 1.97154 0.00000 0.00000 0.00002 0.00002 1.97156 A22 2.11457 0.00000 -0.00002 0.00001 -0.00001 2.11456 A23 1.92132 0.00000 0.00002 0.00002 0.00004 1.92135 D1 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D2 3.14156 0.00000 0.00002 0.00026 0.00027 -3.14135 D3 -3.14151 0.00000 0.00002 -0.00032 -0.00030 3.14137 D4 0.00005 0.00000 0.00004 0.00008 0.00012 0.00017 D5 0.00000 0.00000 0.00003 0.00018 0.00021 0.00020 D6 3.14151 0.00000 0.00011 0.00046 0.00057 -3.14111 D7 3.14150 0.00000 0.00000 0.00036 0.00036 -3.14132 D8 -0.00017 0.00000 0.00008 0.00064 0.00072 0.00054 D9 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 D10 -3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14144 D11 -3.14154 0.00000 -0.00004 -0.00039 -0.00043 3.14121 D12 0.00004 0.00000 -0.00002 -0.00056 -0.00058 -0.00054 D13 3.14133 0.00000 0.00013 0.00003 0.00016 3.14150 D14 -0.00024 0.00000 0.00011 0.00010 0.00021 -0.00003 D15 -0.00029 0.00000 0.00015 0.00043 0.00058 0.00029 D16 3.14133 0.00000 0.00013 0.00050 0.00063 -3.14123 D17 -0.00004 0.00000 0.00003 0.00011 0.00014 0.00010 D18 3.14156 0.00000 -0.00002 0.00035 0.00034 -3.14129 D19 3.14157 0.00000 0.00000 0.00028 0.00028 -3.14133 D20 -0.00002 0.00000 -0.00004 0.00053 0.00048 0.00046 D21 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D22 3.14151 0.00000 -0.00005 0.00016 0.00011 -3.14156 D23 -3.14157 0.00000 0.00004 -0.00032 -0.00028 3.14134 D24 -0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00017 D25 -0.00001 0.00000 -0.00002 -0.00007 -0.00009 -0.00010 D26 -3.14152 0.00000 -0.00010 -0.00035 -0.00046 3.14121 D27 -3.14149 0.00000 0.00002 -0.00032 -0.00029 3.14140 D28 0.00019 0.00000 -0.00006 -0.00060 -0.00066 -0.00047 D29 3.14081 0.00000 -0.00024 0.00055 0.00031 3.14112 D30 -0.00089 0.00000 -0.00029 0.00079 0.00050 -0.00039 D31 -3.14159 0.00000 -0.00003 -0.00001 -0.00004 3.14156 D32 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-9.917727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4117 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4026 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4136 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4798 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4129 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0866 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4107 -DE/DX = 0.0 ! ! R11 R(5,7) 1.8364 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0872 -DE/DX = 0.0 ! ! R13 R(7,15) 1.376 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2451 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3934 -DE/DX = 0.0 ! ! R16 R(10,16) 0.9835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2163 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.4026 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.3812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5719 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.9234 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5047 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3683 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.9617 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.6701 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8517 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.9156 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.2327 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0028 -DE/DX = 0.0 ! ! A14 A(4,5,7) 117.2789 -DE/DX = 0.0 ! ! A15 A(6,5,7) 122.7183 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.989 -DE/DX = 0.0 ! ! A17 A(1,6,14) 119.445 -DE/DX = 0.0 ! ! A18 A(5,6,14) 120.566 -DE/DX = 0.0 ! ! A19 A(5,7,15) 97.2327 -DE/DX = 0.0 ! ! A20 A(2,8,9) 125.8829 -DE/DX = 0.0 ! ! A21 A(2,8,10) 112.9611 -DE/DX = 0.0 ! ! A22 A(9,8,10) 121.1559 -DE/DX = 0.0 ! ! A23 A(8,10,16) 110.0833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0019 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0046 -DE/DX = 0.0 ! ! D4 D(11,1,2,8) 0.0029 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -180.005 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -180.0052 -DE/DX = 0.0 ! ! D8 D(11,1,6,14) -0.0099 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0014 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0007 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0031 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 0.0024 -DE/DX = 0.0 ! ! D13 D(1,2,8,9) 179.9852 -DE/DX = 0.0 ! ! D14 D(1,2,8,10) -0.0135 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) -0.0165 -DE/DX = 0.0 ! ! D16 D(3,2,8,10) -180.0152 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0021 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -180.0018 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -180.0014 -DE/DX = 0.0 ! ! D20 D(12,3,4,13) -0.001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0016 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) -180.0045 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0012 -DE/DX = 0.0 ! ! D24 D(13,4,5,7) -0.0049 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) 180.0044 -DE/DX = 0.0 ! ! D27 D(7,5,6,1) 180.0061 -DE/DX = 0.0 ! ! D28 D(7,5,6,14) 0.0108 -DE/DX = 0.0 ! ! D29 D(4,5,7,15) 179.9553 -DE/DX = 0.0 ! ! D30 D(6,5,7,15) -0.0509 -DE/DX = 0.0 ! ! D31 D(2,8,10,16) 180.0004 -DE/DX = 0.0 ! ! D32 D(9,8,10,16) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085330 -1.264212 -0.138115 2 6 0 -0.238704 -0.264334 -1.122813 3 6 0 0.168560 1.059803 -0.841827 4 6 0 0.720983 1.381240 0.404090 5 6 0 0.872452 0.377094 1.386385 6 6 0 0.467595 -0.945879 1.110997 7 16 0 1.604781 0.876596 2.994648 8 6 0 -0.817196 -0.558093 -2.452851 9 8 0 -0.986166 0.263696 -3.372866 10 8 0 -1.177636 -1.895341 -2.605511 11 1 0 -0.398710 -2.279432 -0.356696 12 1 0 0.046009 1.821227 -1.606598 13 1 0 1.031577 2.401460 0.612207 14 1 0 0.579876 -1.725701 1.860159 15 1 0 1.556836 -0.359109 3.598082 16 1 0 -1.555926 -2.043016 -3.501291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411705 0.000000 3 C 2.441458 1.413561 0.000000 4 C 2.818252 2.441382 1.400287 0.000000 5 C 2.436253 2.818185 2.434438 1.412854 0.000000 6 C 1.402620 2.439932 2.815263 2.445283 1.410675 7 S 4.153762 4.653347 4.100590 2.783300 1.836387 8 C 2.528287 1.479848 2.486906 3.780096 4.297583 9 O 3.689122 2.429044 2.893672 4.292862 5.110557 10 O 2.771191 2.395866 3.695362 4.837193 5.030115 11 H 1.084738 2.161749 3.421643 3.902951 3.422179 12 H 3.419594 2.159785 1.086121 2.166113 3.424394 13 H 3.904819 3.424962 2.158485 1.086568 2.173185 14 H 2.156054 3.421080 3.902428 3.434113 2.175272 15 H 4.180322 5.051712 4.863478 3.732164 2.429399 16 H 3.752351 3.248991 4.435548 5.671141 5.970203 6 7 8 9 10 6 C 0.000000 7 S 2.857052 0.000000 8 C 3.808160 6.131847 0.000000 9 O 4.866366 6.901731 1.245117 0.000000 10 O 4.173811 6.840121 1.393360 2.299333 0.000000 11 H 2.164017 5.020557 2.744449 3.988719 2.410689 12 H 3.901274 4.949098 2.668788 2.571185 4.038318 13 H 3.430969 2.886140 4.644513 4.951983 5.804897 14 H 1.087185 3.018186 4.681578 5.813324 4.802066 15 H 2.777830 1.376007 6.503031 7.446399 6.951397 16 H 5.154759 7.791753 1.962127 2.379504 0.983530 11 12 13 14 15 11 H 0.000000 12 H 4.309922 0.000000 13 H 4.989514 2.496220 0.000000 14 H 2.485698 4.988398 4.335306 0.000000 15 H 4.811660 5.841674 4.100255 2.417107 0.000000 16 H 3.359094 4.592214 6.585545 5.779920 7.932586 16 16 H 0.000000 Stoichiometry C7H6O2S Framework group C1[X(C7H6O2S)] Deg. of freedom 42 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 -0.434295 -1.189401 0.000115 2 6 0 -1.123197 0.042802 0.000048 3 6 0 -0.390526 1.251665 -0.000014 4 6 0 1.009607 1.230866 -0.000040 5 6 0 1.694586 -0.004836 0.000042 6 6 0 0.968108 -1.214065 0.000115 7 16 0 3.530145 0.050338 -0.000127 8 6 0 -2.601384 0.112890 0.000003 9 8 0 -3.282587 1.155136 0.000204 10 8 0 -3.205096 -1.142890 -0.000269 11 1 0 -0.999272 -2.115391 0.000086 12 1 0 -0.930612 2.193984 -0.000054 13 1 0 1.565433 2.164508 -0.000117 14 1 0 1.485825 -2.170067 0.000249 15 1 0 3.744318 -1.308898 0.001075 16 1 0 -4.183945 -1.047043 -0.000295 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7225275 0.5423606 0.4733892 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19482 -19.15073 -10.35050 -10.26055 -10.23051 Alpha occ. eigenvalues -- -10.22553 -10.22485 -10.22415 -10.22254 -1.11728 Alpha occ. eigenvalues -- -1.03073 -0.89101 -0.81895 -0.77650 -0.74905 Alpha occ. eigenvalues -- -0.66789 -0.63767 -0.60336 -0.55044 -0.49615 Alpha occ. eigenvalues -- -0.49016 -0.46643 -0.46396 -0.45787 -0.45045 Alpha occ. eigenvalues -- -0.41154 -0.39649 -0.39605 -0.37141 -0.35354 Alpha occ. eigenvalues -- -0.33029 -0.31277 -0.29029 -0.27981 -0.24328 Alpha virt. eigenvalues -- -0.07080 -0.03180 0.00627 0.02797 0.04175 Alpha virt. eigenvalues -- 0.06720 0.12306 0.13407 0.16278 0.17208 Alpha virt. eigenvalues -- 0.17562 0.19084 0.20888 0.22514 0.24126 Alpha virt. eigenvalues -- 0.27167 0.27287 0.30038 0.31165 0.31637 Alpha virt. eigenvalues -- 0.34102 0.34906 0.36152 0.37710 0.40127 Alpha virt. eigenvalues -- 0.40357 0.40742 0.41143 0.41672 0.44011 Alpha virt. eigenvalues -- 0.44834 0.46105 0.46746 0.48862 0.50215 Alpha virt. eigenvalues -- 0.50996 0.53301 0.56154 0.60044 0.63814 Alpha virt. eigenvalues -- 0.65762 0.66340 0.68038 0.69216 0.71694 Alpha virt. eigenvalues -- 0.75296 0.77421 0.83043 0.84512 0.88707 Alpha virt. eigenvalues -- 0.89820 0.91363 1.03245 1.07559 1.10571 Alpha virt. eigenvalues -- 1.14375 1.19370 1.23450 1.30011 1.32805 Alpha virt. eigenvalues -- 1.35387 1.45092 1.59661 1.76561 1.92789 Alpha virt. eigenvalues -- 11.34446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311563 0.382565 -0.117096 -0.043580 -0.040162 0.489789 2 C 0.382565 5.080132 0.460897 -0.057951 -0.066487 -0.036715 3 C -0.117096 0.460897 5.276510 0.525055 -0.059373 -0.042198 4 C -0.043580 -0.057951 0.525055 5.214186 0.413769 -0.049205 5 C -0.040162 -0.066487 -0.059373 0.413769 5.402906 0.323826 6 C 0.489789 -0.036715 -0.042198 -0.049205 0.323826 5.333678 7 S 0.001849 -0.000695 0.003741 -0.096181 0.264977 -0.113501 8 C -0.003647 0.108348 -0.028447 0.000101 0.002052 -0.005542 9 O -0.004506 -0.063510 0.013953 0.000783 0.000027 -0.000237 10 O 0.021515 -0.068477 -0.006795 -0.000246 0.000035 0.000197 11 H 0.315575 -0.006477 0.006708 0.000720 0.000177 -0.033477 12 H 0.006313 -0.012861 0.314934 -0.031989 0.002743 0.000471 13 H -0.000256 0.001958 -0.016723 0.304947 -0.022900 0.007409 14 H -0.010948 0.003036 -0.000064 0.005585 -0.034534 0.312133 15 H -0.001342 -0.000043 0.000050 0.008193 -0.032618 -0.012254 16 H -0.000106 0.006642 -0.000073 0.000011 -0.000003 -0.000007 7 8 9 10 11 12 1 C 0.001849 -0.003647 -0.004506 0.021515 0.315575 0.006313 2 C -0.000695 0.108348 -0.063510 -0.068477 -0.006477 -0.012861 3 C 0.003741 -0.028447 0.013953 -0.006795 0.006708 0.314934 4 C -0.096181 0.000101 0.000783 -0.000246 0.000720 -0.031989 5 C 0.264977 0.002052 0.000027 0.000035 0.000177 0.002743 6 C -0.113501 -0.005542 -0.000237 0.000197 -0.033477 0.000471 7 S 5.667924 0.000010 0.000000 0.000000 -0.000106 -0.000078 8 C 0.000010 4.920747 0.630509 0.259804 -0.005994 -0.002855 9 O 0.000000 0.630509 7.781413 -0.084547 0.000046 0.006564 10 O 0.000000 0.259804 -0.084547 8.098374 0.005069 0.000193 11 H -0.000106 -0.005994 0.000046 0.005069 0.443974 -0.000080 12 H -0.000078 -0.002855 0.006564 0.000193 -0.000080 0.445727 13 H -0.001403 -0.000131 0.000001 0.000000 0.000002 -0.000158 14 H -0.009056 0.000042 0.000000 0.000009 -0.000008 0.000001 15 H 0.277083 0.000000 0.000000 0.000000 -0.000010 0.000000 16 H 0.000000 -0.029098 0.004471 0.251816 -0.000032 0.000002 13 14 15 16 1 C -0.000256 -0.010948 -0.001342 -0.000106 2 C 0.001958 0.003036 -0.000043 0.006642 3 C -0.016723 -0.000064 0.000050 -0.000073 4 C 0.304947 0.005585 0.008193 0.000011 5 C -0.022900 -0.034534 -0.032618 -0.000003 6 C 0.007409 0.312133 -0.012254 -0.000007 7 S -0.001403 -0.009056 0.277083 0.000000 8 C -0.000131 0.000042 0.000000 -0.029098 9 O 0.000001 0.000000 0.000000 0.004471 10 O 0.000000 0.000009 0.000000 0.251816 11 H 0.000002 -0.000008 -0.000010 -0.000032 12 H -0.000158 0.000001 0.000000 0.000002 13 H 0.486290 -0.000077 -0.000058 0.000000 14 H -0.000077 0.505690 0.002672 0.000000 15 H -0.000058 0.002672 0.668903 0.000000 16 H 0.000000 0.000000 0.000000 0.373066 Mulliken atomic charges: 1 1 C -0.307527 2 C 0.269639 3 C -0.331079 4 C -0.194196 5 C -0.154434 6 C -0.174368 7 S 0.005436 8 C 0.154100 9 O -0.284966 10 O -0.476947 11 H 0.273915 12 H 0.271072 13 H 0.241099 14 H 0.225519 15 H 0.089424 16 H 0.393312 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033612 2 C 0.269639 3 C -0.060007 4 C 0.046903 5 C -0.154434 6 C 0.051151 7 S 0.094860 8 C 0.154100 9 O -0.284966 10 O -0.083636 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1709.8880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0543 Y= -2.4709 Z= 0.0007 Tot= 2.6864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9921 YY= -60.2665 ZZ= -68.3123 XY= 2.8075 XZ= 0.0061 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8648 YY= 3.5905 ZZ= -4.4553 XY= 2.8075 XZ= 0.0061 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0261 YYY= -2.1788 ZZZ= -0.0003 XYY= 17.3870 XXY= -55.4182 XXZ= 0.0081 XZZ= -11.3592 YZZ= -0.1517 YYZ= -0.0001 XYZ= -0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2032.9958 YYYY= -386.2054 ZZZZ= -76.7571 XXXY= 84.8315 XXXZ= 0.1086 YYYX= 7.8178 YYYZ= -0.0075 ZZZX= 0.0043 ZZZY= 0.0001 XXYY= -445.4380 XXZZ= -406.4662 YYZZ= -89.7985 XXYZ= -0.0391 YYXZ= 0.0048 ZZXY= -0.8773 N-N= 4.507042427741D+02 E-N=-1.902330647584D+03 KE= 4.220851152345D+02 1|1|UNPC-FSTI|FOpt|RB3LYP|LANL2DZ|C7H6O2S1|FSTI46|19-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||MBA OPT||0,1|C,-0.0853295999,-1.2642 117303,-0.1381149883|C,-0.2387041358,-0.264333557,-1.1228126954|C,0.16 85598221,1.0598034577,-0.8418273082|C,0.7209827314,1.381240381,0.40409 02614|C,0.8724519608,0.3770935914,1.3863848586|C,0.4675947631,-0.94587 91027,1.1109973011|S,1.6047809434,0.8765955634,2.9946482135|C,-0.81719 6207,-0.5580931981,-2.4528509293|O,-0.9861662055,0.2636956946,-3.37286 58838|O,-1.1776360357,-1.8953407195,-2.6055112995|H,-0.3987098323,-2.2 794317622,-0.3566964924|H,0.0460086456,1.8212269442,-1.6065981618|H,1. 0315768631,2.401460364,0.6122069927|H,0.5798759907,-1.7257009234,1.860 1585308|H,1.556836032,-0.359108672,3.5980821657|H,-1.5559257262,-2.043 0163413,-3.501290565||Version=IA32W-G09RevB.01|State=1-A|HF=-430.85159 |RMSD=6.125e-009|RMSF=5.722e-006|Dipole=0.0698533,-0.8201456,0.662983| Quadrupole=-2.4787621,3.2580896,-0.7793276,1.7651817,1.1340686,0.72617 26|PG=C01 [X(C7H6O2S1)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 25 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 19 08:45:26 2011.